diff --git "a/data/compounds.json" "b/data/compounds.json" new file mode 100644--- /dev/null +++ "b/data/compounds.json" @@ -0,0 +1,300002 @@ +[ + { + "smiles": "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C", + "cid": 1, + "name": "Compound_1", + "mw": 203.24 + }, + { + "smiles": "C1=CC(C(C(=C1)C(=O)O)O)O", + "cid": 3, + "name": "Compound_3", + "mw": 156.14 + }, + { + "smiles": "CC(CN)O", + "cid": 4, + "name": "Compound_4", + "mw": 75.11 + }, + { + "smiles": "C(C(=O)COP(=O)(O)O)N", + "cid": 5, + "name": "Compound_5", + "mw": 169.07 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 6, + "name": "Compound_6", + "mw": 202.55 + }, + { + "smiles": "CCN1C=NC2=C(N=CN=C21)N", + "cid": 7, + "name": "Compound_7", + "mw": 163.18 + }, + { + "smiles": "CCC(C)(C(C(=O)O)O)O", + "cid": 8, + "name": "Compound_8", + "mw": 148.16 + }, + { + "smiles": "C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O", + "cid": 9, + "name": "Compound_9", + "mw": 260.13 + }, + { + "smiles": "C(CCl)Cl", + "cid": 11, + "name": "Compound_11", + "mw": 98.96 + }, + { + "smiles": "C1=C(C=C(C(=C1O)O)O)O", + "cid": 12, + "name": "Compound_12", + "mw": 142.11 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 13, + "name": "Compound_13", + "mw": 181.45 + }, + { + "smiles": "CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O", + "cid": 14, + "name": "Compound_14", + "mw": 352.47 + }, + { + "smiles": "CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C", + "cid": 15, + "name": "Compound_15", + "mw": 290.45 + }, + { + "smiles": "C1CCC(=O)NCCCCCC(=O)NCC1", + "cid": 16, + "name": "Compound_16", + "mw": 226.32 + }, + { + "smiles": "C1C=CC(=NC1C(=O)O)C(=O)O", + "cid": 17, + "name": "Compound_17", + "mw": 169.14 + }, + { + "smiles": "C(C(C(C(=O)C(=O)C(=O)O)O)O)O", + "cid": 18, + "name": "Compound_18", + "mw": 192.12 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)O)C(=O)O", + "cid": 19, + "name": "Compound_19", + "mw": 154.12 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)O)CCC(=O)O", + "cid": 20, + "name": "Compound_20", + "mw": 182.17 + }, + { + "smiles": "CCC(C(=O)C)(C(=O)O)O", + "cid": 21, + "name": "Compound_21", + "mw": 146.14 + }, + { + "smiles": "CC(=O)C(C)(C(=O)O)O", + "cid": 22, + "name": "Compound_22", + "mw": 132.11 + }, + { + "smiles": "C(=CC(=C(C(=O)O)N)C(=O)O)C=O", + "cid": 23, + "name": "Compound_23", + "mw": 185.13 + }, + { + "smiles": "C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O", + "cid": 24, + "name": "Compound_24", + "mw": 323.26 + }, + { + "smiles": "CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O", + "cid": 26, + "name": "Compound_26", + "mw": 269.22 + }, + { + "smiles": "C(=CC(=O)O)C=C(C(=O)O)N", + "cid": 28, + "name": "Compound_28", + "mw": 157.12 + }, + { + "smiles": "C(=O)C(C(=O)O)N", + "cid": 29, + "name": "Compound_29", + "mw": 103.08 + }, + { + "smiles": "C(=CC=O)C=C(C(=O)O)N", + "cid": 30, + "name": "Compound_30", + "mw": 141.13 + }, + { + "smiles": "CC(CO)(C(COP(=O)(O)O)O)O", + "cid": 31, + "name": "Compound_31", + "mw": 216.13 + }, + { + "smiles": "C(=CC(=O)O)C=C(C(=O)O)C(=O)O", + "cid": 32, + "name": "Compound_32", + "mw": 186.12 + }, + { + "smiles": "C(C=O)Cl", + "cid": 33, + "name": "Compound_33", + "mw": 78.5 + }, + { + "smiles": "C(CCl)O", + "cid": 34, + "name": "Compound_34", + "mw": 80.51 + }, + { + "smiles": "C1=CC(OC1=O)(CC(=O)O)Cl", + "cid": 35, + "name": "Compound_35", + "mw": 176.56 + }, + { + "smiles": "CC(C)C(C(C(=O)O)O)C(=O)O", + "cid": 36, + "name": "Compound_36", + "mw": 176.17 + }, + { + "smiles": "C(C(C(CO)O)O)C(=O)C(=O)O", + "cid": 37, + "name": "Compound_37", + "mw": 178.14 + }, + { + "smiles": "CC(C)(CO)C(=O)C(=O)O", + "cid": 38, + "name": "Compound_38", + "mw": 146.14 + }, + { + "smiles": "CC1(COC(=O)C1=O)C", + "cid": 39, + "name": "Compound_39", + "mw": 128.13 + }, + { + "smiles": "C1C(C(C(OC1O)CO)O)O", + "cid": 40, + "name": "Compound_40", + "mw": 164.16 + }, + { + "smiles": "CSCCC(=O)C(=COP(=O)(O)O)O", + "cid": 41, + "name": "Compound_41", + "mw": 242.19 + }, + { + "smiles": "C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O", + "cid": 42, + "name": "Compound_42", + "mw": 214.17 + }, + { + "smiles": "C(CC(=O)O)C(C(=O)O)O", + "cid": 43, + "name": "Compound_43", + "mw": 148.11 + }, + { + "smiles": "C(C(=O)O)(C(=O)O)O", + "cid": 45, + "name": "Compound_45", + "mw": 120.06 + }, + { + "smiles": "C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O", + "cid": 46, + "name": "Compound_46", + "mw": 258.12 + }, + { + "smiles": "CCC(C)C(=O)C(=O)O", + "cid": 47, + "name": "Compound_47", + "mw": 130.14 + }, + { + "smiles": "C(CC(=O)N)C(=O)C(=O)O", + "cid": 48, + "name": "Compound_48", + "mw": 145.11 + }, + { + "smiles": "CC(C)C(=O)C(=O)O", + "cid": 49, + "name": "Compound_49", + "mw": 116.12 + }, + { + "smiles": "C(C(C(C(C(=O)C(=O)O)O)O)O)O", + "cid": 50, + "name": "Compound_50", + "mw": 194.14 + }, + { + "smiles": "C(CC(=O)O)C(=O)C(=O)O", + "cid": 51, + "name": "Compound_51", + "mw": 146.1 + }, + { + "smiles": "CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 52, + "name": "Compound_52", + "mw": 867.66 + }, + { + "smiles": "CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 53, + "name": "Compound_53", + "mw": 865.64 + }, + { + "smiles": "CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 54, + "name": "Compound_54", + "mw": 851.66 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C)C)C)C)C)C", + "cid": 55, + "name": "Compound_55", + "mw": 655.06 + }, + { + "smiles": "CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C", + "cid": 56, + "name": "Compound_56", + "mw": 655.06 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C", + "cid": 57, + "name": "Compound_57", + "mw": 639.07 + }, + { + "smiles": "CCC(=O)C(=O)O", + "cid": 58, + "name": "Compound_58", + "mw": 102.09 + }, + { + "smiles": "C(C(C(=O)O)OP(=O)(O)O)O", + "cid": 59, + "name": "Compound_59", + "mw": 186.06 + }, + { + "smiles": "CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O", + "cid": 60, + "name": "Compound_60", + "mw": 601.29 + }, + { + "smiles": "C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O", + "cid": 61, + "name": "Compound_61", + "mw": 266.03 + }, + { + "smiles": "C1=C(C(C=C(C1O)Cl)Cl)Cl", + "cid": 62, + "name": "Compound_62", + "mw": 199.46 + }, + { + "smiles": "CC(CC(C(=O)O)N)N", + "cid": 63, + "name": "Compound_63", + "mw": 132.16 + }, + { + "smiles": "C1=C(C(C=C(C1O)Cl)O)Cl", + "cid": 64, + "name": "Compound_64", + "mw": 181.02 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)O)Cl)O", + "cid": 65, + "name": "Compound_65", + "mw": 179.0 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)O)Cl", + "cid": 66, + "name": "Compound_66", + "mw": 163.0 + }, + { + "smiles": "C(C(=O)C(C(C(=O)C(=O)O)O)O)O", + "cid": 67, + "name": "Compound_67", + "mw": 192.12 + }, + { + "smiles": "CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO", + "cid": 68, + "name": "Compound_68", + "mw": 278.09 + }, + { + "smiles": "CC(=O)C=CC=C(C(=O)O)O", + "cid": 69, + "name": "Compound_69", + "mw": 156.14 + }, + { + "smiles": "CC(C)CC(=O)C(=O)O", + "cid": 70, + "name": "Compound_70", + "mw": 130.14 + }, + { + "smiles": "C(CC(=O)C(=O)O)CC(=O)O", + "cid": 71, + "name": "Compound_71", + "mw": 160.12 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)O)O", + "cid": 72, + "name": "Compound_72", + "mw": 154.12 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N", + "cid": 73, + "name": "Compound_73", + "mw": 427.2 + }, + { + "smiles": "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 74, + "name": "Compound_74", + "mw": 851.62 + }, + { + "smiles": "C(CN)C=O", + "cid": 75, + "name": "Compound_75", + "mw": 73.09 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C", + "cid": 76, + "name": "Compound_76", + "mw": 288.43 + }, + { + "smiles": "CC(C)C(CC(=O)O)(C(=O)O)O", + "cid": 77, + "name": "Compound_77", + "mw": 176.17 + }, + { + "smiles": "C(C(C(=O)O)N)Cl", + "cid": 78, + "name": "Compound_78", + "mw": 123.54 + }, + { + "smiles": "C1=CC(=CN=C1)C#N", + "cid": 79, + "name": "Compound_79", + "mw": 104.11 + }, + { + "smiles": "C1C(C(C(=O)C=C1C(=O)O)O)O", + "cid": 80, + "name": "Compound_80", + "mw": 172.14 + }, + { + "smiles": "C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O", + "cid": 81, + "name": "Compound_81", + "mw": 288.15 + }, + { + "smiles": "C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O", + "cid": 82, + "name": "Compound_82", + "mw": 324.18 + }, + { + "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O", + "cid": 84, + "name": "Compound_84", + "mw": 911.67 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)O", + "cid": 86, + "name": "Compound_86", + "mw": 153.14 + }, + { + "smiles": "CC(CO)C(=O)O", + "cid": 87, + "name": "Compound_87", + "mw": 104.1 + }, + { + "smiles": "CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 88, + "name": "Compound_88", + "mw": 853.63 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N", + "cid": 89, + "name": "Compound_89", + "mw": 224.22 + }, + { + "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CCC(=O)O)O)O", + "cid": 90, + "name": "Compound_90", + "mw": 911.67 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CCC(=O)O", + "cid": 91, + "name": "Compound_91", + "mw": 166.18 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O", + "cid": 92, + "name": "Compound_92", + "mw": 340.42 + }, + { + "smiles": "C(CC(=O)O)C(=O)CC(=O)O", + "cid": 93, + "name": "Compound_93", + "mw": 160.12 + }, + { + "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O", + "cid": 94, + "name": "Compound_94", + "mw": 909.65 + }, + { + "smiles": "C(C(C(C(=O)C(C(=O)O)O)O)O)O", + "cid": 95, + "name": "Compound_95", + "mw": 194.14 + }, + { + "smiles": "CC(=O)CC(=O)O", + "cid": 96, + "name": "Compound_96", + "mw": 102.09 + }, + { + "smiles": "C(C1C(C(C(C(O1)O)O)O)OC2C(C(=O)C(C(O2)CO)O)O)O", + "cid": 97, + "name": "Compound_97", + "mw": 340.28 + }, + { + "smiles": "C(C(=O)C(=O)O)S", + "cid": 98, + "name": "Compound_98", + "mw": 120.13 + }, + { + "smiles": "CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C", + "cid": 99, + "name": "Compound_99", + "mw": 849.64 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C", + "cid": 100, + "name": "Compound_100", + "mw": 683.07 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C=O", + "cid": 101, + "name": "Compound_101", + "mw": 122.12 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CO", + "cid": 102, + "name": "Compound_102", + "mw": 124.14 + }, + { + "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(=O)C7)C)O)O)C", + "cid": 103, + "name": "Compound_103", + "mw": 1156.09 + }, + { + "smiles": "C1C=C(OC1=O)CC(=O)O", + "cid": 104, + "name": "Compound_104", + "mw": 142.11 + }, + { + "smiles": "C(C(=O)C(=O)O)OP(=O)(O)O", + "cid": 105, + "name": "Compound_105", + "mw": 184.04 + }, + { + "smiles": "C(C(C(=O)O)N)OP(=O)(O)O", + "cid": 106, + "name": "Compound_106", + "mw": 185.07 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)O", + "cid": 107, + "name": "Compound_107", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=CN=C1)CC(=O)O", + "cid": 108, + "name": "Compound_108", + "mw": 137.14 + }, + { + "smiles": "C(C(C(=O)O)N)S(=O)O", + "cid": 109, + "name": "Compound_109", + "mw": 153.16 + }, + { + "smiles": "C(C(=O)C(=O)O)S(=O)O", + "cid": 110, + "name": "Compound_110", + "mw": 152.13 + }, + { + "smiles": "C(CNC(=O)N)C(=O)O", + "cid": 111, + "name": "Compound_111", + "mw": 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"C1=CC(=C(C=C1CN)Cl)Cl", + "cid": 1608, + "name": "Compound_1608", + "mw": 176.05 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl", + "cid": 1609, + "name": "Compound_1609", + "mw": 215.03 + }, + { + "smiles": "C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O", + "cid": 1610, + "name": "Compound_1610", + "mw": 230.22 + }, + { + "smiles": "C1C(C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O", + "cid": 1611, + "name": "Compound_1611", + "mw": 380.49 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CC(C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O", + "cid": 1612, + "name": "Compound_1612", + "mw": 390.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O", + "cid": 1613, + "name": "Compound_1613", + "mw": 419.38 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)OCO2)N", + "cid": 1614, + "name": "Compound_1614", + "mw": 179.22 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC", + "cid": 1615, + "name": "Compound_1615", + "mw": 193.25 + }, + { + "smiles": "C1=C(C=C(C2=C1C(=O)NNC2=O)N)N", + "cid": 1616, + "name": "Compound_1616", + "mw": 192.18 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O", + "cid": 1618, + "name": "Compound_1618", + "mw": 402.19 + }, + { + "smiles": "CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C", + "cid": 1620, + "name": "Compound_1620", + "mw": 415.54 + }, + { + "smiles": "CC(C(CCCCCC(=O)O)CC(=O)O)N", + "cid": 1621, + "name": "Compound_1621", + "mw": 231.29 + }, + { + "smiles": "C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O", + "cid": 1622, + "name": "Compound_1622", + "mw": 503.62 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(S3)C=C(C=C4)O)CC5=CC(=C(C=C5)CN6CCCC6)Br", + "cid": 1623, + "name": "Compound_1623", + "mw": 591.62 + }, + { + "smiles": "CCCCN(CCCC)CCCN", + "cid": 1626, + "name": "Compound_1626", + "mw": 186.34 + }, + { + "smiles": "CC1CN1C2=CC(=O)C3=C(C2=O)C(=C(N3C)C4=CC=CC=C4)CO", + "cid": 1627, + "name": "Compound_1627", + "mw": 322.36 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O", + "cid": 1628, + "name": "Compound_1628", + "mw": 259.22 + }, + { + "smiles": "C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O", + "cid": 1629, + "name": "Compound_1629", + "mw": 217.12 + }, + { + "smiles": "C=CCS(=O)CC=CS", + "cid": 1630, + "name": "Compound_1630", + "mw": 162.28 + }, + { + "smiles": "C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)NC(=O)C4=CC=CC(=C4)C(=N)N", + "cid": 1631, + "name": "Compound_1631", + "mw": 468.56 + }, + { + "smiles": "C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O", + "cid": 1633, + "name": "Compound_1633", + "mw": 335.41 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=C3C=CC(=C4)O)C5=CN=C(C=C5)OCCN6CCCC6", + "cid": 1634, + "name": "Compound_1634", + "mw": 543.73 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=CC=CC=C43)C5=CC=C(C=C5)OCCN6CCCC6", + "cid": 1635, + "name": "Compound_1635", + "mw": 526.75 + }, + { + "smiles": "CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)C2=CC=CC=C2", + "cid": 1636, 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"CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC=C(C=C3)N)O", + "cid": 1644, + "name": "Compound_1644", + "mw": 531.7 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C(=O)N", + "cid": 1645, + "name": "Compound_1645", + "mw": 136.15 + }, + { + "smiles": "C(CN)CS(=O)(=O)O", + "cid": 1646, + "name": "Compound_1646", + "mw": 139.18 + }, + { + "smiles": "C(CN)C#N", + "cid": 1647, + "name": "Compound_1647", + "mw": 70.09 + }, + { + "smiles": "CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Br)C)(C)O", + "cid": 1648, + "name": "Compound_1648", + "mw": 492.54 + }, + { + "smiles": "C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br", + "cid": 1649, + "name": "Compound_1649", + "mw": 242.03 + }, + { + "smiles": "CC(C)C1CNC(C1CC(=O)O)C(=O)O", + "cid": 1650, + "name": "Compound_1650", + "mw": 215.25 + }, + { + "smiles": "C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N", + "cid": 1651, + "name": "Compound_1651", + "mw": 266.26 + }, + { + "smiles": "C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O", + "cid": 1652, + "name": "Compound_1652", + "mw": 242.23 + }, + { + "smiles": "C1C(C=C(C(C1O)O)O)C(=O)O", + "cid": 1653, + "name": "Compound_1653", + "mw": 174.15 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O", + "cid": 1655, + "name": "Compound_1655", + "mw": 352.45 + }, + { + "smiles": "C(C(CF)O)O", + "cid": 1657, + "name": "Compound_1657", + "mw": 94.08 + }, + { + "smiles": "CCCCCCCCC(C)CCCCCCCCC=CC(C#C)O", + "cid": 1658, + "name": "Compound_1658", + "mw": 334.59 + }, + { + "smiles": "CCCCC(C)CCCCCCCCCCC=CC(C#C)O", + "cid": 1659, + "name": "Compound_1659", + "mw": 306.53 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCCC=CC(C#C)O", + "cid": 1660, + "name": "Compound_1660", + "mw": 306.53 + }, + { + "smiles": "CC(C)CCCCC=CCCCCCCCCCC=CC(C#C)O", + "cid": 1661, + "name": "Compound_1661", + "mw": 332.57 + }, + { + "smiles": "CC(CC(=O)O)(CC(=O)O)O", + "cid": 1662, + "name": "Compound_1662", + "mw": 162.14 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CNN", + "cid": 1663, + "name": "Compound_1663", + "mw": 138.17 + }, + { + "smiles": "CCCCCCC=CCCCCCCCCCC=CC(C#C)O", + "cid": 1664, + "name": "Compound_1664", + "mw": 318.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCC=CC(C#C)O", + "cid": 1665, + "name": "Compound_1665", + "mw": 292.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC=CC(C#C)O", + "cid": 1666, + "name": "Compound_1666", + "mw": 306.53 + }, + { + "smiles": "CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO", + "cid": 1667, + "name": "Compound_1667", + "mw": 290.32 + }, + { + "smiles": "COC1=C(C=CC(=C1)CCN)O", + "cid": 1669, + "name": "Compound_1669", + "mw": 167.21 + }, + { + "smiles": "COC1=C(C=CC(=C1)CC(C(=O)O)N)O", + "cid": 1670, + "name": "Compound_1670", + "mw": 211.22 + }, + { + "smiles": "COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1", + "cid": 1671, + "name": "Compound_1671", + "mw": 257.38 + }, + { + "smiles": "COCCCN", + "cid": 1672, + "name": "Compound_1672", + "mw": 89.14 + }, + { + "smiles": "CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", + "cid": 1674, + "name": "Compound_1674", + "mw": 268.36 + }, 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{ + "smiles": "CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F", + "cid": 1684, + "name": "Compound_1684", + "mw": 381.35 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O", + "cid": 1685, + "name": "Compound_1685", + "mw": 271.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br", + "cid": 1686, + "name": "Compound_1686", + "mw": 301.14 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 1687, + "name": "Compound_1687", + "mw": 341.88 + }, + { + "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 1688, + "name": "Compound_1688", + "mw": 319.19 + }, + { + "smiles": "COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O", + "cid": 1689, + "name": "Compound_1689", + "mw": 384.38 + }, + { + "smiles": "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", + "cid": 1691, + "name": "Compound_1691", + "mw": 543.53 + }, + { + "smiles": "CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC", + "cid": 1692, + "name": "Compound_1692", + "mw": 468.51 + }, + { + "smiles": "CCCCCC(C=CC=O)O", + "cid": 1693, + "name": "Compound_1693", + "mw": 156.22 + }, + { + "smiles": "C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br", + "cid": 1694, + "name": "Compound_1694", + "mw": 434.71 + }, + { + "smiles": "C1CNCC2=C1ONC2=O", + "cid": 1695, + "name": "Compound_1695", + "mw": 140.14 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4", + "cid": 1697, + "name": "Compound_1697", + "mw": 329.36 + }, + { + "smiles": "C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O", + "cid": 1698, + "name": "Compound_1698", + "mw": 230.22 + }, + { + "smiles": "CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N", + "cid": 1699, + "name": "Compound_1699", + "mw": 289.29 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N", + "cid": 1700, + "name": "Compound_1700", + "mw": 326.32 + }, + { + "smiles": "C1=CC(=CC=C1CCN)S(=O)(=O)F", + "cid": 1701, + "name": "Compound_1701", + "mw": 203.24 + }, + { + "smiles": "C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O", + "cid": 1702, + "name": "Compound_1702", + "mw": 261.28 + }, + { + "smiles": "C1=CC(=C(C=C1F)SCCC=CP(=O)(O)O)O", + "cid": 1703, + "name": "Compound_1703", + "mw": 278.24 + }, + { + "smiles": "C1=CC=C(C(=C1)O)S(=O)CCCCP(=O)(O)O", + "cid": 1704, + "name": "Compound_1704", + "mw": 278.27 + }, + { + "smiles": "C1=CC=C(C(=C1)O)SCCC=CP(=O)(O)O", + "cid": 1705, + "name": "Compound_1705", + "mw": 260.25 + }, + { + "smiles": "C1CC(=C2C=NC(=N2)N)CCC1N", + "cid": 1706, + "name": "Compound_1706", + "mw": 178.24 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N", + "cid": 1707, + "name": "Compound_1707", + "mw": 393.22 + }, + { + "smiles": "CCC(CC)C(=O)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C", + "cid": 1708, + "name": "Compound_1708", + "mw": 292.34 + }, + { + "smiles": "C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CSC2=CC=C(C=C2)CC3=CC=CC=C3", + "cid": 1709, + "name": "Compound_1709", + "mw": 503.71 + }, + { + "smiles": "B(C1=CC=C(C=C1)[Si](C)(C)C)(O)O", + "cid": 1710, + "name": "Compound_1710", + "mw": 194.11 + }, + { + "smiles": "CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C", + "cid": 1711, + "name": "Compound_1711", + "mw": 450.54 + }, + { + "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC3=C4C(=NC3=O)C=CC5=C4SC=N5", + "cid": 1712, + "name": "Compound_1712", + "mw": 449.52 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4", + "cid": 1713, + "name": "Compound_1713", + "mw": 309.33 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC", + "cid": 1714, + "name": "Compound_1714", + "mw": 327.41 + }, + { + "smiles": "COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4", + "cid": 1715, + "name": "Compound_1715", + "mw": 424.61 + }, + { + "smiles": "C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O", + "cid": 1716, + "name": "Compound_1716", + "mw": 428.42 + }, + { + "smiles": "CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=NC=C2)NC(=O)OCC3=CC=CC=C3", + "cid": 1717, + "name": "Compound_1717", + "mw": 581.71 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", + "cid": 1718, + "name": "Compound_1718", + "mw": 312.33 + }, + { + "smiles": "C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N", + "cid": 1719, + "name": "Compound_1719", + "mw": 216.24 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N", + "cid": 1720, + "name": "Compound_1720", + "mw": 212.21 + }, + { + "smiles": "CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N", + "cid": 1721, + "name": "Compound_1721", + "mw": 290.27 + }, + { + "smiles": "C1=C(C(=NC(=N1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O", + "cid": 1722, + "name": "Compound_1722", + "mw": 353.09 + }, + { + "smiles": "CC1=C(C(=C2C(=N1)C=CC=C2F)N)CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O", + "cid": 1723, + "name": "Compound_1723", + "mw": 426.44 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC(=CC=C3)N)O", + "cid": 1724, + "name": "Compound_1724", + "mw": 531.7 + }, + { + "smiles": "C1=CC(=CC=C1C(=N)N)N", + "cid": 1725, + "name": "Compound_1725", + "mw": 135.17 + }, + { + "smiles": "C(CCP(=O)(O)O)CN", + "cid": 1726, + "name": "Compound_1726", + "mw": 153.12 + }, + { + "smiles": "C1=CN=CC=C1N", + "cid": 1727, + "name": "Compound_1727", + "mw": 94.12 + }, + { + "smiles": "CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C", + "cid": 1728, + "name": "Compound_1728", + "mw": 344.45 + }, + { + "smiles": "CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)OC", + "cid": 1729, + "name": "Compound_1729", + "mw": 316.44 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)[Hg]Cl", + "cid": 1730, + "name": "Compound_1730", + "mw": 357.16 + }, + { + "smiles": "C1=CC(=C(C=C1O)O)Cl", + "cid": 1731, + "name": "Compound_1731", + "mw": 144.56 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)Cl", + "cid": 1732, + "name": "Compound_1732", + "mw": 142.58 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=N1)C#N", + "cid": 1733, + "name": "Compound_1733", + "mw": 168.2 + }, 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"mw": 292.14 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)OCC(=O)[O-])NCC(C2=CC(=CC=C2)Cl)O.[Na+]", + "cid": 2436, + "name": "Compound_2436", + "mw": 385.82 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O", + "cid": 2437, + "name": "Compound_2437", + "mw": 363.84 + }, + { + "smiles": "CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O", + "cid": 2438, + "name": "Compound_2438", + "mw": 230.31 + }, + { + "smiles": "COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCCC(CCC(=O)O)C(=O)O)Br", + "cid": 2440, + "name": "Compound_2440", + "mw": 497.35 + }, + { + "smiles": "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3", + "cid": 2441, + "name": "Compound_2441", + "mw": 316.16 + }, + { + "smiles": "CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2", + "cid": 2442, + "name": "Compound_2442", + "mw": 376.14 + }, + { + "smiles": "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O", + "cid": 2443, + "name": "Compound_2443", + "mw": 654.61 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br", + "cid": 2444, + "name": "Compound_2444", + "mw": 334.26 + }, + { + "smiles": "C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32", + "cid": 2445, + "name": "Compound_2445", + "mw": 317.18 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br", + "cid": 2446, + "name": "Compound_2446", + "mw": 344.25 + }, + { + "smiles": "CC(C)C(C(=O)NC(=O)N)Br", + "cid": 2447, + "name": "Compound_2447", + "mw": 223.07 + }, + { + "smiles": "C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 2448, + "name": "Compound_2448", + "mw": 420.32 + }, + { + "smiles": "CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C", + "cid": 2449, + "name": "Compound_2449", + "mw": 354.45 + }, + { + "smiles": "C(C(CO)([N+](=O)[O-])Br)O", + "cid": 2450, + "name": "Compound_2450", + "mw": 199.99 + }, + { + "smiles": "CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl", + "cid": 2451, + "name": "Compound_2451", + "mw": 393.7 + }, + { + "smiles": "CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)Br", + "cid": 2452, + "name": "Compound_2452", + "mw": 433.35 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1", + "cid": 2453, + "name": "Compound_2453", + "mw": 302.95 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC2=NC=C(C=C2)NC=C(C(=O)OC)NC(=O)C3=CC=CC=C3", + "cid": 2454, + "name": "Compound_2454", + "mw": 447.49 + }, + { + "smiles": "CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F", + "cid": 2455, + "name": "Compound_2455", + "mw": 421.33 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2", + "cid": 2456, + "name": "Compound_2456", + "mw": 247.32 + }, + { + "smiles": "C1CN=C(N1)C2=NC3=CC=CC=C3C=C2", + "cid": 2457, + "name": "Compound_2457", + "mw": 197.24 + }, + { + "smiles": "CC(=CCCC1(C(=O)C2=CC=CC=C2NC1=O)C(C)(C)C=C)C", + "cid": 2458, + "name": "Compound_2458", + "mw": 311.43 + }, + { + "smiles": "CC(C)(C(=O)NC(CS)C(=O)O)S", + "cid": 2459, + "name": "Compound_2459", + "mw": 223.32 + }, + { + "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC", + "cid": 2460, + "name": "Compound_2460", + "mw": 469.39 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 2461, + "name": "Compound_2461", + "mw": 266.34 + }, + { + "smiles": "CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C", + "cid": 2462, + "name": "Compound_2462", + "mw": 430.54 + }, + { + "smiles": "CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C", + "cid": 2463, + "name": "Compound_2463", + "mw": 240.31 + }, + { + "smiles": "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O", + "cid": 2464, + "name": "Compound_2464", + "mw": 386.53 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O", + "cid": 2465, + "name": "Compound_2465", + "mw": 323.43 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)NO", + "cid": 2466, + "name": "Compound_2466", + "mw": 223.27 + }, + { + "smiles": "COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC", + "cid": 2467, + "name": "Compound_2467", + "mw": 307.39 + }, + { + "smiles": "CCCCN=C(N)N=C(N)N", + "cid": 2468, + "name": "Compound_2468", + "mw": 157.22 + }, + { + "smiles": "CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O", + "cid": 2470, + "name": "Compound_2470", + "mw": 551.55 + }, + { + "smiles": "CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2", + "cid": 2471, + "name": "Compound_2471", + "mw": 364.42 + }, + { + "smiles": "CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC", + "cid": 2472, + "name": "Compound_2472", + "mw": 373.46 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=CC=C1C#N)O", + "cid": 2473, + "name": "Compound_2473", + "mw": 248.33 + }, + { + "smiles": "CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C", + "cid": 2474, + "name": "Compound_2474", + "mw": 288.44 + }, + { + "smiles": "CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O", + "cid": 2475, + "name": "Compound_2475", + "mw": 271.79 + }, + { + "smiles": "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", + "cid": 2476, + "name": "Compound_2476", + "mw": 467.65 + }, + { + "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4", + "cid": 2477, + "name": "Compound_2477", + "mw": 385.51 + }, + { + "smiles": "CS(=O)(=O)OCCCCOS(=O)(=O)C", + "cid": 2478, + "name": "Compound_2478", + "mw": 246.31 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 2479, + "name": "Compound_2479", + "mw": 212.25 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 2480, + "name": "Compound_2480", + "mw": 306.45 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 2481, + "name": "Compound_2481", + "mw": 224.26 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 2482, + "name": "Compound_2482", + "mw": 193.25 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O", + "cid": 2483, + "name": "Compound_2483", + "mw": 272.26 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32", + "cid": 2484, + "name": "Compound_2484", + "mw": 317.48 + }, + { + "smiles": 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3765, + "name": "Compound_3765", + "mw": 127.14 + }, + { + "smiles": "CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Cl)Br", + "cid": 3766, + "name": "Compound_3766", + "mw": 401.4 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NN", + "cid": 3767, + "name": "Compound_3767", + "mw": 137.14 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NNC2C(C(C(C(O2)C(=O)O)O)O)O", + "cid": 3768, + "name": "Compound_3768", + "mw": 313.27 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NNCS(=O)(=O)O", + "cid": 3769, + "name": "Compound_3769", + "mw": 231.23 + }, + { + "smiles": "C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N", + "cid": 3770, + "name": "Compound_3770", + "mw": 768.53 + }, + { + "smiles": "C1CNCCC1C(=O)N", + "cid": 3772, + "name": "Compound_3772", + "mw": 128.17 + }, + { + "smiles": "C1CNCCC1C(=O)O", + "cid": 3773, + "name": "Compound_3773", + "mw": 129.16 + }, + { + "smiles": "CCC1C(COC1=O)CC2=CC=CN2C", + "cid": 3774, + "name": "Compound_3774", + "mw": 207.27 + }, + { 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"CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O", + "cid": 5525, + "name": "Compound_5525", + "mw": 430.55 + }, + { + "smiles": "C1CC(CCC1CN)C(=O)O", + "cid": 5526, + "name": "Compound_5526", + "mw": 157.21 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC", + "cid": 5527, + "name": "Compound_5527", + "mw": 327.34 + }, + { + "smiles": "CC12CCC(C1(C)C=O)CC2=O", + "cid": 5528, + "name": "Compound_5528", + "mw": 166.22 + }, + { + "smiles": "CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO", + "cid": 5529, + "name": "Compound_5529", + "mw": 351.36 + }, + { + "smiles": "C1C(C1N)C2=CC=CC=C2", + "cid": 5530, + "name": "Compound_5530", + "mw": 133.19 + }, + { + "smiles": "CCN(CC)C1=CC(=NC2=NC=NN12)C", + "cid": 5531, + "name": "Compound_5531", + "mw": 205.27 + }, + { + "smiles": "C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)C5CO5", + "cid": 5532, + "name": "Compound_5532", + "mw": 588.71 + }, + { + "smiles": 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294.44 + }, + { + "smiles": "CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C", + "cid": 5585, + "name": "Compound_5585", + "mw": 228.25 + }, + { + "smiles": "C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N", + "cid": 5586, + "name": "Compound_5586", + "mw": 369.87 + }, + { + "smiles": "CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2", + "cid": 5587, + "name": "Compound_5587", + "mw": 255.37 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3", + "cid": 5588, + "name": "Compound_5588", + "mw": 278.4 + }, + { + "smiles": "CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C", + "cid": 5589, + "name": "Compound_5589", + "mw": 360.41 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO", + "cid": 5590, + "name": "Compound_5590", + "mw": 250.38 + }, + { + "smiles": "CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C", + "cid": 5591, + "name": "Compound_5591", + "mw": 441.55 + }, + { + "smiles": "CC1=C(C2=C(CCC(O2)(C)CC(=O)O)C(=C1O)C)C", + "cid": 5592, + "name": "Compound_5592", + "mw": 264.32 + }, + { + "smiles": "CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2", + "cid": 5593, + "name": "Compound_5593", + "mw": 284.36 + }, + { + "smiles": "CC1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl", + "cid": 5594, + "name": "Compound_5594", + "mw": 313.22 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43", + "cid": 5595, + "name": "Compound_5595", + "mw": 284.36 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2", + "cid": 5597, + "name": "Compound_5597", + "mw": 294.35 + }, + { + "smiles": "CC(=CCC1=C(C2=CC=CC=C2N1)CC3C(=O)N4CCCC4C(=O)N3)C", + "cid": 5598, + "name": "Compound_5598", + "mw": 351.45 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O", + "cid": 5599, + "name": "Compound_5599", + "mw": 202.21 + }, + { + "smiles": "C1=CC(=CC(=C1)C(=O)NCC(=O)NCCCCC(C(=O)O)NC(=O)OCC2=CC=C(C=C2)C(F)(F)F)C(=O)NCC(=O)NCCCCC(C(=O)O)NC(=O)OCC3=CC=C(C=C3)C(F)(F)F", + "cid": 5600, + "name": "Compound_5600", + "mw": 940.85 + }, + { + "smiles": "C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F", + 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"CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", + "cid": 6297, + "name": "Compound_6297", + "mw": 872.89 + }, + { + "smiles": "CC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)CC)C)C.[I-].[I-]", + "cid": 6298, + "name": "Compound_6298", + "mw": 658.54 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C", + "cid": 6300, + "name": "Compound_6300", + "mw": 300.44 + }, + { + "smiles": "CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl", + "cid": 6301, + "name": "Compound_6301", + "mw": 228.08 + }, + { + "smiles": "CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 6302, + "name": "Compound_6302", + "mw": 809.58 + }, + { + "smiles": "C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO", + "cid": 6303, + "name": "Compound_6303", + "mw": 251.25 + }, + { + "smiles": "CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C", + "cid": 6304, + "name": "Compound_6304", + "mw": 284.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N", + "cid": 6305, + "name": "Compound_6305", + "mw": 204.23 + }, + { + "smiles": "CC[C@H](C)[C@@H](C(=O)O)N", + "cid": 6306, + "name": "Compound_6306", + "mw": 131.17 + }, + { + "smiles": "CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl", + "cid": 6307, + "name": "Compound_6307", + "mw": 289.74 + }, + { + "smiles": "C[N+](C)(CCO)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 6308, + "name": "Compound_6308", + "mw": 574.35 + }, + { + "smiles": "C1CNC(=NC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCCN5.Cl.Cl", + "cid": 6310, + "name": "Compound_6310", + "mw": 553.49 + }, + { + "smiles": "C1CNC(=NC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCCN5", + "cid": 6311, + "name": "Compound_6311", + "mw": 480.57 + }, + { + "smiles": "CNC(=NC)NCC1=CC=CC=C1Cl.CNC(=NC)NCC1=CC=CC=C1Cl.OS(=O)(=O)O", + "cid": 6312, + "name": "Compound_6312", + "mw": 521.47 + }, + { + "smiles": "CNC(=NC)NCC1=CC=CC=C1Cl", + "cid": 6313, + "name": "Compound_6313", + "mw": 211.7 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl", + "cid": 6314, + "name": "Compound_6314", + "mw": 270.8 + }, + { + "smiles": "CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O.Cl", + "cid": 6316, + "name": "Compound_6316", + "mw": 260.72 + }, + { + "smiles": "CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O", + "cid": 6317, + "name": "Compound_6317", + "mw": 224.26 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)Cl", + "cid": 6318, + "name": "Compound_6318", + "mw": 156.57 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3", + "cid": 6319, + "name": "Compound_6319", + "mw": 260.34 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]", + "cid": 6320, + "name": "Compound_6320", + "mw": 259.22 + }, + { + "smiles": "C(C(CS(=O)(=O)O)S)S", + "cid": 6321, + "name": "Compound_6321", + "mw": 188.29 + }, + { + "smiles": "C(C[C@@H](C(=O)O)N)CN=C(N)N", + "cid": 6322, + "name": "Compound_6322", + "mw": 174.2 + }, + { + "smiles": "B.CNC", + "cid": 6330, + "name": "Compound_6330", + "mw": 58.92 + }, + { + "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", + "cid": 6336, + "name": "Compound_6336", + "mw": 288.78 + }, + { + "smiles": "B(F)(F)F.CCN", + "cid": 6355, + "name": "Compound_6355", + "mw": 112.89 + }, + { + "smiles": "[CH3-].[CH3-].[CH3-].[Al+3]", + "cid": 6357, + "name": "Compound_6357", + "mw": 72.09 + }, + { + "smiles": "CC(C)Br", + "cid": 6358, + "name": "Compound_6358", + "mw": 122.99 + }, + { + "smiles": "C(Cl)(Cl)Br", + "cid": 6359, + "name": "Compound_6359", + "mw": 163.83 + }, + { + "smiles": "CC(C)C", + "cid": 6360, + "name": "Compound_6360", + "mw": 58.12 + }, + { + "smiles": "CC(C)Cl", + "cid": 6361, + "name": "Compound_6361", + "mw": 78.54 + }, + { + "smiles": "CC(C)I", + "cid": 6362, + "name": "Compound_6362", + "mw": 169.99 + }, + { + "smiles": "CC(C)N", + "cid": 6363, + "name": "Compound_6363", + "mw": 59.11 + }, + { + "smiles": "CC(C)S", + "cid": 6364, + "name": "Compound_6364", + "mw": 76.16 + }, + { + "smiles": "CC(Cl)Cl", + "cid": 6365, + "name": "Compound_6365", + "mw": 98.96 + }, + { + "smiles": "C=C(Cl)Cl", + "cid": 6366, + "name": "Compound_6366", + "mw": 96.94 + }, + { + "smiles": "CC(=O)Cl", + "cid": 6367, + "name": "Compound_6367", + "mw": 78.5 + }, + { + "smiles": "CC(F)F", + "cid": 6368, + "name": "Compound_6368", + "mw": 66.05 + }, + { + "smiles": "C=C(F)F", + "cid": 6369, + "name": "Compound_6369", + "mw": 64.03 + }, + { + "smiles": "C(F)(Cl)Cl", + "cid": 6370, + "name": "Compound_6370", + "mw": 102.92 + }, + { + "smiles": "C(=O)(Cl)Cl", + "cid": 6371, + "name": "Compound_6371", + "mw": 98.92 + }, + { + "smiles": "C(F)(F)Cl", + "cid": 6372, + "name": "Compound_6372", + "mw": 86.47 + }, + { + "smiles": "C(F)(F)F", + "cid": 6373, + "name": "Compound_6373", + "mw": 70.01 + }, + { + "smiles": "C(I)(I)I", + "cid": 6374, + "name": "Compound_6374", + "mw": 393.73 + }, + { + "smiles": "C[N+](=O)[O-]", + "cid": 6375, + "name": "Compound_6375", + "mw": 61.04 + }, + { + "smiles": "C[SiH](Cl)Cl", + "cid": 6376, + "name": "Compound_6376", + "mw": 115.03 + }, + { + "smiles": "CC1CN1", + "cid": 6377, + "name": "Compound_6377", + "mw": 57.1 + }, + { + "smiles": "CC1CO1", + "cid": 6378, + "name": "Compound_6378", + "mw": 58.08 + }, + { + "smiles": "C[N+](C)(C)C.[Cl-]", + "cid": 6379, + "name": "Compound_6379", + "mw": 109.6 + }, + { + "smiles": "C[N+](C)(C)C.[I-]", + "cid": 6381, + "name": "Compound_6381", + "mw": 201.05 + }, + { + "smiles": "C(F)(F)(Br)Br", + "cid": 6382, + "name": "Compound_6382", + "mw": 209.81 + }, + { + "smiles": "C(Cl)(Cl)(Cl)Br", + "cid": 6383, + "name": "Compound_6383", + "mw": 198.27 + }, + { + "smiles": "C(F)(F)(F)Br", + "cid": 6384, + "name": "Compound_6384", + "mw": 148.91 + }, + { + "smiles": "CC(C)(C)N", + "cid": 6385, + "name": "Compound_6385", + "mw": 73.14 + }, + { + "smiles": "CC(C)(C)O", + "cid": 6386, + "name": "Compound_6386", + "mw": 74.12 + }, + { + "smiles": "CC(C)(C)S", + "cid": 6387, + "name": "Compound_6387", + "mw": 90.19 + }, + { + "smiles": "CC(F)(F)Cl", + "cid": 6388, + "name": "Compound_6388", + "mw": 100.5 + }, + { + "smiles": "C(F)(Cl)(Cl)Cl", + "cid": 6389, + "name": "Compound_6389", + "mw": 137.37 + }, + { + "smiles": "C(S)(Cl)(Cl)Cl", + "cid": 6390, + "name": "Compound_6390", + "mw": 151.45 + }, + { + "smiles": "C(F)(F)(Cl)Cl", + "cid": 6391, + "name": "Compound_6391", + "mw": 120.91 + }, + { + "smiles": "C(F)(F)(F)Cl", + "cid": 6392, + "name": "Compound_6392", + "mw": 104.46 + }, + { + "smiles": "C(F)(F)(F)F", + "cid": 6393, + "name": "Compound_6393", + "mw": 88.0 + }, + { + "smiles": "C[Pb](C)(C)C", + "cid": 6394, + "name": "Compound_6394", + "mw": 267.34 + }, + { + "smiles": "CS(=O)(=O)O", + "cid": 6395, + "name": "Compound_6395", + "mw": 96.11 + }, + { + "smiles": "C[Si](C)(C)C", + "cid": 6396, + "name": "Compound_6396", + "mw": 88.23 + }, + { + "smiles": "C[Si](C)(C)Cl", + "cid": 6397, + "name": "Compound_6397", + "mw": 108.64 + }, + { + "smiles": "C[Si](C)(Cl)Cl", + "cid": 6398, + "name": "Compound_6398", + "mw": 129.06 + }, + { + "smiles": "C[Si](Cl)(Cl)Cl", + "cid": 6399, + "name": "Compound_6399", + "mw": 149.48 + }, + { + "smiles": "C(C(Br)(Br)Br)O", + "cid": 6400, + "name": "Compound_6400", + "mw": 282.76 + }, + { + "smiles": "C(C(Cl)(Cl)Br)Br", + "cid": 6401, + "name": "Compound_6401", + "mw": 256.75 + }, + { + "smiles": "C(C(F)(F)Br)Br", + "cid": 6402, + "name": "Compound_6402", + "mw": 223.84 + }, + { + "smiles": "CCC(C)(C)C", + "cid": 6403, + "name": "Compound_6403", + "mw": 86.18 + }, + { + "smiles": "CC(C)(C)CO", + "cid": 6404, + "name": "Compound_6404", + "mw": 88.15 + }, + { + "smiles": "CCC(C)(C)O", + "cid": 6405, + "name": "Compound_6405", + "mw": 88.15 + }, + { + "smiles": "CC(C)(C#N)O", + "cid": 6406, + "name": "Compound_6406", + "mw": 85.11 + }, + { + "smiles": "C(=O)C(Cl)(Cl)Cl", + "cid": 6407, + "name": "Compound_6407", + "mw": 147.39 + }, + { + "smiles": "C(C(F)(F)F)Cl", + "cid": 6408, + "name": "Compound_6408", + "mw": 118.49 + }, + { + "smiles": "C(C(F)(F)F)O", + "cid": 6409, + "name": "Compound_6409", + "mw": 100.04 + }, + { + "smiles": "CC(C)(C)OO", + "cid": 6410, + "name": "Compound_6410", + "mw": 90.12 + }, + { + "smiles": "C(O)S(=O)(=O)O", + "cid": 6411, + "name": "Compound_6411", + "mw": 112.11 + }, + { + "smiles": "COS(=O)(=O)O", + "cid": 6412, + "name": "Compound_6412", + "mw": 112.11 + }, + { + "smiles": "C=C[Si](Cl)(Cl)Cl", + "cid": 6413, + "name": "Compound_6413", + "mw": 161.49 + }, + { + "smiles": "C(=O)(C(Br)(Br)Br)O", + "cid": 6415, + "name": "Compound_6415", + "mw": 296.74 + }, + { + "smiles": "CC(=O)C(C)(C)C", + "cid": 6416, + "name": "Compound_6416", + "mw": 100.16 + }, + { + "smiles": "CC(C)(C)C(=O)O", + "cid": 6417, + "name": "Compound_6417", + "mw": 102.13 + }, + { + "smiles": "CC(C(=O)O)(Cl)Cl", + "cid": 6418, + "name": "Compound_6418", + "mw": 142.97 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 6419, + "name": "Compound_6419", + "mw": 202.3 + }, + { + "smiles": "C(=O)(C(Cl)(Cl)Cl)Cl", + "cid": 6420, + "name": "Compound_6420", + "mw": 181.83 + }, + { + "smiles": "C(=O)(C(Cl)(Cl)Cl)O", + "cid": 6421, + "name": "Compound_6421", + "mw": 163.39 + }, + { + "smiles": "C(=O)(C(F)(F)F)O", + "cid": 6422, + "name": "Compound_6422", + "mw": 114.02 + }, + { + "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", + "cid": 6423, + "name": "Compound_6423", + "mw": 164.38 + }, + { + "smiles": "CC(C)(C(Br)(Br)Br)O", + "cid": 6424, + "name": "Compound_6424", + "mw": 310.81 + }, + { + "smiles": "CC(C)(C(C)(C)O)O", + "cid": 6425, + "name": "Compound_6425", + "mw": 118.18 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(F)(F)Cl", + "cid": 6426, + "name": "Compound_6426", + "mw": 203.83 + }, + { + "smiles": "C(C(F)(Cl)Cl)(F)(Cl)Cl", + "cid": 6427, + "name": "Compound_6427", + "mw": 203.83 + }, + { + "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", + "cid": 6428, + "name": "Compound_6428", + "mw": 187.38 + }, + { + "smiles": "C(C(F)(F)Cl)(F)(F)Cl", + "cid": 6429, + "name": "Compound_6429", + "mw": 170.92 + }, + { + "smiles": "C(C(F)(F)Cl)(F)(F)F", + "cid": 6430, + "name": "Compound_6430", + "mw": 154.47 + }, + { + "smiles": "C(C(F)(F)F)(F)(F)F", + "cid": 6431, + "name": "Compound_6431", + "mw": 138.01 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)(F)F", + "cid": 6432, + "name": "Compound_6432", + "mw": 188.02 + }, + { + "smiles": "CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC", + "cid": 6433, + "name": "Compound_6433", + "mw": 242.36 + }, + { + "smiles": "C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 6434, + "name": "Compound_6434", + "mw": 446.08 + }, + { + "smiles": "C1(=O)C(C(=O)NC(=O)N1)(C2(C(=O)NC(=O)NC2=O)O)O", + "cid": 6435, + "name": "Compound_6435", + "mw": 286.16 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O", + "cid": 6436, + "name": "Compound_6436", + "mw": 434.5 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O", + "cid": 6437, + "name": "Compound_6437", + "mw": 390.52 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2Br)C)C", + "cid": 6438, + "name": "Compound_6438", + "mw": 231.13 + }, + { + "smiles": "C(=O)(C(C(C(=O)O)(O)O)(O)O)O", + "cid": 6439, + "name": "Compound_6439", + "mw": 182.08 + }, + { + "smiles": "CC(C(C)(C)CO)O", + "cid": 6440, + "name": "Compound_6440", + "mw": 118.18 + }, + { + "smiles": "C(C(C(F)F)(F)F)O", + "cid": 6441, + "name": "Compound_6441", + "mw": 132.06 + }, + { + "smiles": "CC(C)(CO)[N+](=O)[O-]", + "cid": 6442, + "name": "Compound_6442", + "mw": 119.12 + }, + { + "smiles": "CC(C(C(O)O)(Cl)Cl)Cl", + "cid": 6443, + "name": "Compound_6443", + "mw": 193.46 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)OC)O4)O", + "cid": 6445, + "name": "Compound_6445", + "mw": 315.37 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F", + "cid": 6446, + "name": "Compound_6446", + "mw": 336.45 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3CN2C1)C[C@@]56C4[C@@H]([C@@H](C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)O)(C)O", + "cid": 6447, + "name": "Compound_6447", + "mw": 525.64 + }, + { + "smiles": "CC(=O)OC1CC2CCC1(C2(C)C)C", + "cid": 6448, + "name": "Compound_6448", + "mw": 196.29 + }, + { + "smiles": "CCOC1=C2C3=C(C[C@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1", + "cid": 6449, + "name": "Compound_6449", + "mw": 313.4 + }, + { + "smiles": "CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C", + "cid": 6450, + "name": "Compound_6450", + "mw": 624.39 + }, + { + "smiles": "CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br", + "cid": 6451, + "name": "Compound_6451", + "mw": 698.02 + }, + { + "smiles": "C=CC[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 6452, + "name": "Compound_6452", + "mw": 391.1 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 6453, + "name": "Compound_6453", + "mw": 309.41 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2", + "cid": 6454, + "name": "Compound_6454", + "mw": 234.25 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 6455, + "name": "Compound_6455", + "mw": 198.22 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl", + "cid": 6456, + "name": "Compound_6456", + "mw": 278.78 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 6457, + "name": "Compound_6457", + "mw": 260.34 + }, + { + "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)Cl", + "cid": 6458, + "name": "Compound_6458", + "mw": 294.86 + }, + { + "smiles": "C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 6460, + "name": "Compound_6460", + "mw": 351.04 + }, + { + "smiles": "C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]", + "cid": 6461, + "name": "Compound_6461", + "mw": 420.35 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN(CC)CC", + "cid": 6462, + "name": "Compound_6462", + "mw": 307.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O", + "cid": 6463, + "name": "Compound_6463", + "mw": 228.25 + }, + { + "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 6464, + "name": "Compound_6464", + "mw": 210.23 + }, + { + "smiles": "CCC1(C(=O)CCNC1=O)CC", + "cid": 6465, + "name": "Compound_6465", + "mw": 169.22 + }, + { + "smiles": "C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O", + "cid": 6466, + "name": "Compound_6466", + "mw": 346.38 + }, + { + "smiles": "CN1CC[C@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)O", + "cid": 6467, + "name": "Compound_6467", + "mw": 257.38 + }, + { + "smiles": "C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3", + "cid": 6468, + "name": "Compound_6468", + "mw": 243.39 + }, + { + "smiles": "CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2", + "cid": 6469, + "name": "Compound_6469", + "mw": 261.36 + }, + { + "smiles": "CCOC(=O)C1CCN(CC1)C2=CC=CC=C2", + "cid": 6470, + "name": "Compound_6470", + "mw": 233.31 + }, + { + "smiles": "CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2", + "cid": 6471, + "name": "Compound_6471", + "mw": 261.37 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2", + "cid": 6472, + "name": "Compound_6472", + "mw": 289.42 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 6473, + "name": "Compound_6473", + "mw": 212.25 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C", + "cid": 6475, + "name": "Compound_6475", + "mw": 303.83 + }, + { + "smiles": "CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2", + "cid": 6476, + "name": "Compound_6476", + "mw": 203.24 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C", + "cid": 6477, + "name": "Compound_6477", + "mw": 332.38 + }, + { + "smiles": "C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl", + "cid": 6478, + "name": "Compound_6478", + "mw": 272.77 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1Br)Br)C", + "cid": 6479, + "name": "Compound_6479", + "mw": 285.92 + }, + { + "smiles": "CC(CO)(CO)[N+](=O)[O-]", + "cid": 6480, + "name": "Compound_6480", + "mw": 135.12 + }, + { + "smiles": "CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1", + "cid": 6481, + "name": "Compound_6481", + "mw": 244.38 + }, + { + "smiles": "C[C@@H]1CC[C@@H]2C13CCC(C(C3)C2(C)C)(C)OC(=O)C", + "cid": 6482, + "name": "Compound_6482", + "mw": 264.41 + }, + { + "smiles": "CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC", + "cid": 6483, + "name": "Compound_6483", + "mw": 633.59 + }, + { + "smiles": "CCCC[Sn]CCCC", + "cid": 6484, + "name": "Compound_6484", + "mw": 232.94 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)C", + "cid": 6485, + "name": "Compound_6485", + "mw": 218.34 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O", + "cid": 6486, + "name": "Compound_6486", + "mw": 420.64 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 6487, + "name": "Compound_6487", + "mw": 544.9 + }, + { + "smiles": "CCC(CC)(C(=O)NC(=O)N)Br", + "cid": 6488, + "name": "Compound_6488", + "mw": 237.1 + }, + { + "smiles": "CCC(CC)(C(=O)NC(=O)NC(=O)C)Br", + "cid": 6489, + "name": "Compound_6489", + "mw": 279.13 + }, + { + "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)O", + "cid": 6490, + "name": "Compound_6490", + "mw": 216.32 + }, + { + "smiles": "CC1(C(=O)NC(=O)N1)C", + "cid": 6491, + "name": "Compound_6491", + "mw": 128.13 + }, + { + "smiles": "C1C=CC2C1C3CC2C=C3", + "cid": 6492, + "name": "Compound_6492", + "mw": 132.21 + }, + { + "smiles": "CCC(C)(CC)O", + "cid": 6493, + "name": "Compound_6493", + "mw": 102.18 + }, + { + "smiles": "CCC(C)(C#C)O", + "cid": 6494, + "name": "Compound_6494", + "mw": 98.14 + }, + { + "smiles": "CC(C)(OC)OC", + "cid": 6495, + "name": "Compound_6495", + "mw": 104.15 + }, + { + "smiles": "C=CS(=O)(=O)C=C", + "cid": 6496, + "name": "Compound_6496", + "mw": 118.16 + }, + { + "smiles": "COS(=O)(=O)OC", + "cid": 6497, + "name": "Compound_6497", + "mw": 126.13 + }, + { + "smiles": "C1C=CCS1(=O)=O", + "cid": 6498, + "name": "Compound_6498", + "mw": 118.16 + }, + { + "smiles": "CCOP(=O)(C#N)N(C)C", + "cid": 6500, + "name": "Compound_6500", + "mw": 162.13 + }, + { + "smiles": "CCOC(=O)C1C(O1)(C)C2=CC=CC=C2", + "cid": 6501, + "name": "Compound_6501", + "mw": 206.24 + }, + { + "smiles": "CC(CO)(CO)CO", + "cid": 6502, + "name": "Compound_6502", + "mw": 120.15 + }, + { + "smiles": "C(C(CO)(CO)N)O", + "cid": 6503, + "name": "Compound_6503", + "mw": 121.14 + }, + { + "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C", + "cid": 6504, + "name": "Compound_6504", + "mw": 318.32 + }, + { + "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C", + "cid": 6505, + "name": "Compound_6505", + "mw": 402.48 + }, + { + "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O", + "cid": 6506, + "name": "Compound_6506", + "mw": 276.28 + }, + { + "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O", + "cid": 6507, + "name": "Compound_6507", + "mw": 360.45 + }, + { + "smiles": "C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O", + "cid": 6508, + "name": "Compound_6508", + "mw": 192.17 + }, + { + "smiles": "CC[N+](CC)(CC)CC.[OH-]", + "cid": 6509, + "name": "Compound_6509", + "mw": 147.26 + }, + { + "smiles": "CCC(CO)(CO)CO", + "cid": 6510, + "name": "Compound_6510", + "mw": 134.17 + }, + { + "smiles": "CC[Pb](CC)(CC)CC", + "cid": 6511, + "name": "Compound_6511", + "mw": 323.45 + }, + { + "smiles": "CCCC[SnH2]CCCC", + "cid": 6513, + "name": "Compound_6513", + "mw": 234.96 + }, + { + "smiles": "C(CS)C(=O)O", + "cid": 6514, + "name": "Compound_6514", + "mw": 106.15 + }, + { + "smiles": "CCO[Si](CC)(OCC)OCC", + "cid": 6515, + "name": "Compound_6515", + "mw": 192.33 + }, + { + "smiles": "CCO[Si](C=C)(OCC)OCC", + "cid": 6516, + "name": "Compound_6516", + "mw": 190.31 + }, + { + "smiles": "CCO[Si](OCC)(OCC)OCC", + "cid": 6517, + "name": "Compound_6517", + "mw": 208.33 + }, + { + "smiles": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 6518, + "name": "Compound_6518", + "mw": 316.14 + }, + { + "smiles": "C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O", + "cid": 6519, + "name": "Compound_6519", + "mw": 725.7 + }, + { + "smiles": "CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC", + "cid": 6520, + "name": "Compound_6520", + "mw": 432.76 + }, + { + "smiles": "C1CCC(CC1)(O)OOC2(CCCCC2)OO", + "cid": 6521, + "name": "Compound_6521", + "mw": 246.3 + }, + { + "smiles": "CC[N+](CC)(CC)CCC(=O)OCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 6523, + "name": "Compound_6523", + "mw": 462.31 + }, + { + "smiles": "C#CC1(CCCCC1)O", + "cid": 6525, + "name": "Compound_6525", + "mw": 124.18 + }, + { + "smiles": "CCC(C)(CC)OC(=O)N", + "cid": 6526, + "name": "Compound_6526", + "mw": 145.2 + }, + { + "smiles": "CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C", + "cid": 6527, + "name": "Compound_6527", + "mw": 368.37 + }, + { + "smiles": "CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 6528, + "name": "Compound_6528", + "mw": 340.32 + }, + { + "smiles": "CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C", + "cid": 6529, + "name": "Compound_6529", + "mw": 368.37 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C", + "cid": 6530, + "name": "Compound_6530", + "mw": 494.61 + }, + { + "smiles": "CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC", + "cid": 6531, + "name": "Compound_6531", + "mw": 456.55 + }, + { + "smiles": "CC(C)C(=O)OC(C)(CCC=C(C)C)C=C", + "cid": 6532, + "name": "Compound_6532", + "mw": 224.34 + }, + { + "smiles": "CC(=CCCC(C)(C=C)OC(=O)C=CC1=CC=CC=C1)C", + "cid": 6533, + "name": "Compound_6533", + "mw": 284.4 + }, + { + "smiles": "CCOP(=O)(CC)OCC", + "cid": 6534, + "name": "Compound_6534", + "mw": 166.16 + }, + { + "smiles": "CCOP(=O)(OCC)OCC", + "cid": 6535, + "name": "Compound_6535", + "mw": 182.16 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O", + "cid": 6536, + "name": "Compound_6536", + "mw": 438.01 + }, + { + "smiles": "CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC", + "cid": 6537, + "name": "Compound_6537", + "mw": 434.64 + }, + { + "smiles": "C(C(CCl)Cl)OP(=O)(OCC(CCl)Cl)OCC(CCl)Cl", + "cid": 6538, + "name": "Compound_6538", + "mw": 430.91 + }, + { + "smiles": "CCCCOP(=O)(CCCC)OCCCC", + "cid": 6539, + "name": "Compound_6539", + "mw": 250.32 + }, + { + "smiles": "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC", + "cid": 6540, + "name": "Compound_6540", + "mw": 398.48 + }, + { + "smiles": "CCOP(=S)(OCC)SCSC(C)C", + "cid": 6541, + "name": "Compound_6541", + "mw": 274.41 + }, + { + "smiles": "CCN(CC)CCSP(=O)(OCC)OCC", + "cid": 6542, + "name": "Compound_6542", + "mw": 269.35 + }, + { + "smiles": "COP(=S)(OC)SCC1=NC(=NC(=N1)N)N", + "cid": 6543, + "name": "Compound_6543", + "mw": 281.3 + }, + { + "smiles": "CC1=CC(=O)CC(C1)(C)C", + "cid": 6544, + "name": "Compound_6544", + "mw": 138.21 + }, + { + "smiles": "CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C", + "cid": 6545, + "name": "Compound_6545", + "mw": 290.44 + }, + { + "smiles": "CCC(C)(C#CC(C)(CC)O)O", + "cid": 6546, + "name": "Compound_6546", + "mw": 170.25 + }, + { + "smiles": "CC(C)(C#N)N=NC(C)(C)C#N", + "cid": 6547, + "name": "Compound_6547", + "mw": 164.21 + }, + { + "smiles": "CCC(C)(CCCC(C)C)O", + "cid": 6548, + "name": "Compound_6548", + "mw": 158.28 + }, + { + "smiles": "CC(=CCCC(C)(C=C)O)C", + "cid": 6549, + "name": "Compound_6549", + "mw": 154.25 + }, + { + "smiles": "C1C(CO1)(CCl)CCl", + "cid": 6550, + "name": "Compound_6550", + "mw": 155.02 + }, + { + "smiles": "CCCC1C(O1)(CC)CO", + "cid": 6551, + "name": "Compound_6551", + "mw": 144.21 + }, + { + "smiles": "C[N+](C)(C)CCO.C(=O)(O)[O-]", + "cid": 6552, + "name": "Compound_6552", + "mw": 165.19 + }, + { + "smiles": "CC(CBr)Br", + "cid": 6553, + "name": "Compound_6553", + "mw": 201.89 + }, + { + "smiles": "CCC(C)Br", + "cid": 6554, + "name": "Compound_6554", + "mw": 137.02 + }, + { + "smiles": "CC(C)CBr", + "cid": 6555, + "name": "Compound_6555", + "mw": 137.02 + }, + { + "smiles": "CCC(C)C", + "cid": 6556, + "name": "Compound_6556", + "mw": 72.15 + }, + { + "smiles": "CC(=C)C=C", + "cid": 6557, + "name": "Compound_6557", + "mw": 68.12 + }, + { + "smiles": "CC(C)CN", + "cid": 6558, + "name": "Compound_6558", + "mw": 73.14 + }, + { + "smiles": "CC(C)C#N", + "cid": 6559, + "name": "Compound_6559", + "mw": 69.11 + }, + { + "smiles": "CC(C)CO", + "cid": 6560, + "name": "Compound_6560", + "mw": 74.12 + }, + { + "smiles": "CC(C)C=O", + "cid": 6561, + "name": "Compound_6561", + "mw": 72.11 + }, + { + "smiles": "CC(=C)C=O", + "cid": 6562, + "name": "Compound_6562", + "mw": 70.09 + }, + { + "smiles": "CCC(C)Cl", + "cid": 6563, + "name": "Compound_6563", + "mw": 92.57 + }, + { + "smiles": "CC(CCl)Cl", + "cid": 6564, + "name": "Compound_6564", + "mw": 112.99 + }, + { + "smiles": "C=C(CCl)Cl", + "cid": 6565, + "name": "Compound_6565", + "mw": 110.97 + }, + { + "smiles": "CC(CO)Cl", + "cid": 6566, + "name": "Compound_6566", + "mw": 94.54 + }, + { + "smiles": "CC(CN)N", + "cid": 6567, + "name": "Compound_6567", + "mw": 74.13 + }, + { + "smiles": "CCC(C)O", + "cid": 6568, + "name": "Compound_6568", + "mw": 74.12 + }, + { + "smiles": "CCC(=O)C", + "cid": 6569, + "name": "Compound_6569", + "mw": 72.11 + }, + { + "smiles": "CC(=O)C=C", + "cid": 6570, + "name": "Compound_6570", + "mw": 70.09 + }, + { + "smiles": "CC(=O)CCl", + "cid": 6571, + "name": "Compound_6571", + "mw": 92.53 + }, + { + "smiles": "CC(C#N)O", + "cid": 6572, + "name": "Compound_6572", + "mw": 71.08 + }, + { + "smiles": "CCC(Cl)Cl", + "cid": 6573, + "name": "Compound_6573", + "mw": 112.99 + }, + { + "smiles": "C(C(Cl)Cl)Cl", + "cid": 6574, + "name": "Compound_6574", + "mw": 133.41 + }, + { + "smiles": "C(=C(Cl)Cl)Cl", + "cid": 6575, + "name": "Compound_6575", + "mw": 131.39 + }, + { + "smiles": "C(=O)C(Cl)Cl", + "cid": 6576, + "name": "Compound_6576", + "mw": 112.94 + }, + { + "smiles": "C(C(=O)Cl)Cl", + "cid": 6577, + "name": "Compound_6577", + "mw": 112.94 + }, + { + "smiles": "CCC(=O)N", + "cid": 6578, + "name": "Compound_6578", + "mw": 73.09 + }, + { + "smiles": "C=CC(=O)N", + "cid": 6579, + "name": "Compound_6579", + "mw": 71.08 + }, + { + "smiles": "C(C(=O)N)Cl", + "cid": 6580, + "name": "Compound_6580", + "mw": 93.51 + }, + { + "smiles": "C=CC(=O)O", + "cid": 6581, + "name": "Compound_6581", + "mw": 72.06 + }, + { + "smiles": "CC(=O)NC", + "cid": 6582, + "name": "Compound_6582", + "mw": 73.09 + }, + { + "smiles": "CC(=O)OC", + "cid": 6584, + "name": "Compound_6584", + "mw": 74.08 + }, + { + "smiles": "CC(=O)OO", + "cid": 6585, + "name": "Compound_6585", + "mw": 76.05 + }, + { + "smiles": "COC(=O)Cl", + "cid": 6586, + "name": "Compound_6586", + "mw": 94.5 + }, + { + "smiles": "CC[N+](=O)[O-]", + "cid": 6587, + "name": "Compound_6587", + "mw": 75.07 + }, + { + "smiles": "C(C(Br)Br)(Br)Br", + "cid": 6588, + "name": "Compound_6588", + "mw": 345.65 + }, + { + "smiles": "CC(C)C(C)C", + "cid": 6589, + "name": "Compound_6589", + "mw": 86.18 + }, + { + "smiles": "CC(C)C(=O)O", + "cid": 6590, + "name": "Compound_6590", + "mw": 88.11 + }, + { + "smiles": "C(C(Cl)Cl)(Cl)Cl", + "cid": 6591, + "name": "Compound_6591", + "mw": 167.85 + }, + { + "smiles": "C(=C(Cl)Cl)(F)F", + "cid": 6592, + "name": "Compound_6592", + "mw": 132.92 + }, + { + "smiles": "C(C(=O)Cl)(Cl)Cl", + "cid": 6593, + "name": "Compound_6593", + "mw": 147.39 + }, + { + "smiles": "C(=C(F)Cl)(F)F", + "cid": 6594, + "name": "Compound_6594", + "mw": 116.47 + }, + { + "smiles": "CC(=C)C(=O)N", + "cid": 6595, + "name": "Compound_6595", + "mw": 85.11 + }, + { + "smiles": "C(C(=O)O)(Cl)Cl", + "cid": 6597, + "name": "Compound_6597", + "mw": 128.94 + }, + { + "smiles": "CN(C)C(=O)Cl", + "cid": 6598, + "name": "Compound_6598", + "mw": 107.54 + }, + { + "smiles": "CN(C)C(=S)S", + "cid": 6599, + "name": "Compound_6599", + "mw": 121.23 + }, + { + "smiles": "C(=C(F)F)(C(F)(F)Cl)F", + "cid": 6600, + "name": "Compound_6600", + "mw": 166.48 + }, + { + "smiles": "C(=O)(C(F)(F)F)C(F)(F)Cl", + "cid": 6601, + "name": "Compound_6601", + "mw": 182.47 + }, + { + "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C", + "cid": 6602, + "name": "Compound_6602", + "mw": 302.46 + }, + { + "smiles": "CC1(CCCC(N1C)(C)C)C", + "cid": 6603, + "name": "Compound_6603", + "mw": 155.28 + }, + { + "smiles": "CC(=O)OCC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O", + "cid": 6605, + "name": "Compound_6605", + "mw": 455.38 + }, + { + "smiles": "CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C", + "cid": 6606, + "name": "Compound_6606", + "mw": 426.73 + }, + { + "smiles": "CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O", + "cid": 6607, + "name": "Compound_6607", + "mw": 340.51 + }, + { + "smiles": "C[C@@H]1CCC(=C)[C@@H](C1(C)C)C=CC(=O)C", + "cid": 6608, + "name": "Compound_6608", + "mw": 206.33 + }, + { + "smiles": "CC1CC=C(C(C1(C)C)C=CC(=O)C)C", + "cid": 6609, + "name": "Compound_6609", + "mw": 206.33 + }, + { + "smiles": "CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O", + "cid": 6610, + "name": "Compound_6610", + "mw": 250.38 + }, + { + "smiles": "CC1=CCCC(C1C=CC(=O)CCC=C)(C)C", + "cid": 6612, + "name": "Compound_6612", + "mw": 232.37 + }, + { + "smiles": "CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O", + "cid": 6613, + "name": "Compound_6613", + "mw": 219.24 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 6614, + "name": "Compound_6614", + "mw": 605.91 + }, + { + "smiles": "CC1(C2CCC(C2)C1=C)C", + "cid": 6616, + "name": "Compound_6616", + "mw": 136.24 + }, + { + "smiles": "CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O", + "cid": 6617, + "name": "Compound_6617", + "mw": 214.69 + }, + { + "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br", + "cid": 6618, + "name": "Compound_6618", + "mw": 543.88 + }, + { + "smiles": "CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl", + "cid": 6619, + "name": "Compound_6619", + "mw": 366.07 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O", + "cid": 6620, + "name": "Compound_6620", + "mw": 256.34 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)Cl", + "cid": 6621, + "name": "Compound_6621", + "mw": 252.72 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCCO", + "cid": 6622, + "name": "Compound_6622", + "mw": 292.36 + }, + { + "smiles": "CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", + "cid": 6623, + "name": "Compound_6623", + "mw": 228.29 + }, + { + "smiles": "CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", + "cid": 6624, + "name": "Compound_6624", + "mw": 267.15 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl", + "cid": 6625, + "name": "Compound_6625", + "mw": 287.17 + }, + { + "smiles": "C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O", + "cid": 6626, + "name": "Compound_6626", + "mw": 250.27 + }, + { + "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(Cl)Cl", + "cid": 6627, + "name": "Compound_6627", + "mw": 253.2 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C)N=O", + "cid": 6628, + "name": "Compound_6628", + "mw": 214.25 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)OO", + "cid": 6629, + "name": "Compound_6629", + "mw": 152.19 + }, + { + "smiles": "COS(=O)(=O)C1=CC=CC=C1", + "cid": 6630, + "name": "Compound_6630", + "mw": 172.21 + }, + { + "smiles": "CC1CCC(CC1)C(C)(C)OC(=O)C", + "cid": 6631, + "name": "Compound_6631", + "mw": 198.31 + }, + { + "smiles": "CC1CCC(C=C1)(C(C)C)OC(=O)C", + "cid": 6632, + "name": "Compound_6632", + "mw": 196.29 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2", + "cid": 6633, + "name": "Compound_6633", + "mw": 253.37 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl", + "cid": 6634, + "name": "Compound_6634", + "mw": 284.73 + }, + { + "smiles": "C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl", + "cid": 6635, + "name": "Compound_6635", + "mw": 303.17 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl", + "cid": 6636, + "name": "Compound_6636", + "mw": 268.72 + }, + { + "smiles": "CCNS(=O)(=O)C1=CC=C(C=C1)C", + "cid": 6637, + "name": "Compound_6637", + "mw": 199.28 + }, + { + "smiles": "CCOS(=O)(=O)C1=CC=C(C=C1)C", + "cid": 6638, + "name": "Compound_6638", + "mw": 200.26 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCCl", + "cid": 6639, + "name": "Compound_6639", + "mw": 234.7 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 6640, + "name": "Compound_6640", + "mw": 200.26 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2", + "cid": 6641, + "name": "Compound_6641", + "mw": 270.37 + }, + { + "smiles": "CCCCOS(=O)(=O)C1=CC=CC=C1", + "cid": 6642, + "name": "Compound_6642", + "mw": 214.29 + }, + { + "smiles": "CCC(C)(C)C1=CC=C(C=C1)O", + "cid": 6643, + "name": "Compound_6643", + "mw": 164.25 + }, + { + "smiles": "CC1CCC(CC1)C(C)(C)OO", + "cid": 6644, + "name": "Compound_6644", + "mw": 172.27 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC", + "cid": 6645, + "name": "Compound_6645", + "mw": 186.23 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]", + "cid": 6646, + "name": "Compound_6646", + "mw": 370.29 + }, + { + "smiles": "CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C.[Br-]", + "cid": 6647, + "name": "Compound_6647", + "mw": 362.35 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NN)S(=O)(=O)NN", + "cid": 6649, + "name": "Compound_6649", + "mw": 358.4 + }, + { + "smiles": "CC1(CCC(CC1)C(C)(C)N)N", + "cid": 6650, + "name": "Compound_6650", + "mw": 170.3 + }, + { + "smiles": "CC1(CCC(CC1)C(C)(C)O)O", + "cid": 6651, + "name": "Compound_6651", + "mw": 172.27 + }, + { + "smiles": "CC(CC=O)C1=CC=C(C=C1)C(C)(C)C", + "cid": 6652, + "name": "Compound_6652", + "mw": 204.31 + }, + { + "smiles": "CCOC(=O)C(C)(C)O", + "cid": 6653, + "name": "Compound_6653", + "mw": 132.16 + }, + { + "smiles": "CC1=CCC2CC1C2(C)C", + "cid": 6654, + "name": "Compound_6654", + "mw": 136.24 + }, + { + "smiles": "CCC(C(=O)O)Br", + "cid": 6655, + "name": "Compound_6655", + "mw": 167.0 + }, + { + "smiles": "CC=C(C)C(=O)O", + "cid": 6656, + "name": "Compound_6656", + "mw": 100.12 + }, + { + "smiles": "CCC(C(=O)O)N", + "cid": 6657, + "name": "Compound_6657", + "mw": 103.12 + }, + { + "smiles": "CC(=C)C(=O)OC", + "cid": 6658, + "name": "Compound_6658", + "mw": 100.12 + }, + { + "smiles": "COC(=O)C(=C)Cl", + "cid": 6659, + "name": "Compound_6659", + "mw": 120.54 + }, + { + "smiles": "CC1=C(C(=O)CC1)O", + "cid": 6660, + "name": "Compound_6660", + "mw": 112.13 + }, + { + "smiles": "CN1CCN(C1=O)C", + "cid": 6661, + "name": "Compound_6661", + "mw": 114.15 + }, + { + "smiles": "CC1=C(ON=C1C)N(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)N", + "cid": 6662, + "name": "Compound_6662", + "mw": 309.35 + }, + { + "smiles": "CCC1=CC2=C(C=C1)C(CCC2(C)C)(C)C", + "cid": 6663, + "name": "Compound_6663", + "mw": 216.37 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)O", + "cid": 6664, + "name": "Compound_6664", + "mw": 203.17 + }, + { + "smiles": "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C", + "cid": 6665, + "name": "Compound_6665", + "mw": 388.68 + }, + { + "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", + "cid": 6666, + "name": "Compound_6666", + "mw": 288.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)S(=O)(=O)O", + "cid": 6667, + "name": "Compound_6667", + "mw": 223.25 + }, + { + "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O", + "cid": 6668, + "name": "Compound_6668", + "mw": 370.41 + }, + { + "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C", + "cid": 6669, + "name": "Compound_6669", + "mw": 294.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N", + "cid": 6670, + "name": "Compound_6670", + "mw": 223.25 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C(Cl)Cl)Cl", + "cid": 6671, + "name": "Compound_6671", + "mw": 229.92 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)[N+](=O)[O-]", + "cid": 6672, + "name": "Compound_6672", + "mw": 151.16 + }, + { + "smiles": "C1C2C3CC4C(C3C1C5C2O5)O4", + "cid": 6673, + "name": "Compound_6673", + "mw": 164.2 + }, + { + "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C", + "cid": 6674, + "name": "Compound_6674", + "mw": 402.53 + }, + { + "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C", + "cid": 6675, + "name": "Compound_6675", + "mw": 515.71 + }, + { + "smiles": "CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C", + "cid": 6676, + "name": "Compound_6676", + "mw": 408.58 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C=CC5=C4C(=O)C6=CC=CC=C6C5=O)C", + "cid": 6677, + "name": "Compound_6677", + "mw": 442.47 + }, + { + "smiles": "C1=CC2=C3C(=CC=C4C3=C1C(=O)OC4=O)C(=O)OC2=O", + "cid": 6678, + "name": "Compound_6678", + "mw": 268.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)Cl)C(=O)C4=CC=CC=C4C3=O", + "cid": 6679, + "name": "Compound_6679", + "mw": 361.78 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O", + "cid": 6680, + "name": "Compound_6680", + "mw": 329.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N", + "cid": 6681, + "name": "Compound_6681", + "mw": 381.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)N", + "cid": 6682, + "name": "Compound_6682", + "mw": 255.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O", + "cid": 6683, + "name": "Compound_6683", + "mw": 256.21 + }, + { + "smiles": "C1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O", + "cid": 6686, + "name": "Compound_6686", + "mw": 272.21 + }, + { + "smiles": "C1CC(=N)C2=C(C3=CC=CC=C3C(=C2C1=N)O)O", + "cid": 6687, + "name": "Compound_6687", + "mw": 240.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O", + "cid": 6688, + "name": "Compound_6688", + "mw": 240.21 + }, 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"CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CC)I", + "cid": 6798, + "name": "Compound_6798", + "mw": 641.97 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)O", + "cid": 6799, + "name": "Compound_6799", + "mw": 232.67 + }, + { + "smiles": "CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", + "cid": 6800, + "name": "Compound_6800", + "mw": 500.65 + }, + { + "smiles": "CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O", + "cid": 6801, + "name": "Compound_6801", + "mw": 342.44 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl", + "cid": 6805, + "name": "Compound_6805", + "mw": 239.48 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 6806, + "name": "Compound_6806", + "mw": 556.86 + }, + { + "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)O", + "cid": 6807, + "name": "Compound_6807", + "mw": 183.12 + }, + { + "smiles": "C1C=CCC2C1C(=O)NC2=O", + "cid": 6808, + "name": "Compound_6808", + "mw": 151.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)NC2=O", + "cid": 6809, + "name": "Compound_6809", + "mw": 147.13 + }, + { + "smiles": "C1C=CCC2C1C(=O)OC2=O", + "cid": 6810, + "name": "Compound_6810", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)OC2=O", + "cid": 6811, + "name": "Compound_6811", + "mw": 148.12 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O", + "cid": 6812, + "name": "Compound_6812", + "mw": 208.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O", + "cid": 6813, + "name": "Compound_6813", + "mw": 226.23 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O", + "cid": 6814, + "name": "Compound_6814", + "mw": 242.23 + }, + { + "smiles": "CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)C2=CC(=C(C=C2C)O)C(C)(C)C", + "cid": 6815, + "name": "Compound_6815", + "mw": 382.59 + }, + { + "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O", + "cid": 6816, + "name": "Compound_6816", + "mw": 767.54 + }, + { + "smiles": "CN1C2=CC=CC=C2N=C3C1=CC=CC3=O", + "cid": 6817, + "name": "Compound_6817", 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"CNC1=CC=CC=C1C(=O)OC", + "cid": 6826, + "name": "Compound_6826", + "mw": 165.19 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O", + "cid": 6827, + "name": "Compound_6827", + "mw": 298.43 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2", + "cid": 6828, + "name": "Compound_6828", + "mw": 268.36 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[N+](=O)[O-]", + "cid": 6829, + "name": "Compound_6829", + "mw": 199.21 + }, + { + "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 6832, + "name": "Compound_6832", + "mw": 307.44 + }, + { + "smiles": "CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2", + "cid": 6833, + "name": "Compound_6833", + "mw": 291.49 + }, + { + "smiles": "CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2", + "cid": 6834, + "name": "Compound_6834", + "mw": 319.25 + }, + { + "smiles": "COC1=CC=CC=C1C2=CC=CC=C2", + "cid": 6835, + "name": "Compound_6835", + "mw": 184.24 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 6836, + "name": 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"C1=CC=C2C(=C1)C=CC=C2CCl", + "cid": 6845, + "name": "Compound_6845", + "mw": 176.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C#N", + "cid": 6846, + "name": "Compound_6846", + "mw": 153.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)O", + "cid": 6847, + "name": "Compound_6847", + "mw": 172.18 + }, + { + "smiles": "CN(C)C1=CC=CC2=CC=CC=C21", + "cid": 6848, + "name": "Compound_6848", + "mw": 171.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]", + "cid": 6849, + "name": "Compound_6849", + "mw": 173.17 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)N)C(=C1)S(=O)(=O)O", + "cid": 6850, + "name": "Compound_6850", + "mw": 223.25 + }, + { + "smiles": "C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N", + "cid": 6851, + "name": "Compound_6851", + "mw": 303.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)NC4=CC=C(C=C4)O", + "cid": 6852, + "name": "Compound_6852", + "mw": 274.32 + }, + { + "smiles": "C1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 6853, + "name": "Compound_6853", + "mw": 166.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2", + "cid": 6854, + "name": "Compound_6854", + "mw": 167.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3", + "cid": 6855, + "name": "Compound_6855", + "mw": 249.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Br", + "cid": 6856, + "name": "Compound_6856", + "mw": 247.09 + }, + { + "smiles": "CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C", + "cid": 6857, + "name": "Compound_6857", + "mw": 272.39 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=O", + "cid": 6858, + "name": "Compound_6858", + "mw": 196.2 + }, + { + "smiles": "C[Hg+].C1=CC2=C(C(=C1)[O-])N=CC=C2", + "cid": 6859, + "name": "Compound_6859", + "mw": 359.78 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)N", + "cid": 6861, + "name": "Compound_6861", + "mw": 185.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)O", + "cid": 6862, + "name": "Compound_6862", + "mw": 186.21 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)O)C(=C1)N", + "cid": 6865, + "name": "Compound_6865", 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"name": "Compound_6874", + "mw": 208.26 + }, + { + "smiles": "C1CCNC(C1)CCOC(=O)C2=CC=CC=C2N", + "cid": 6875, + "name": "Compound_6875", + "mw": 248.33 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OCCO", + "cid": 6876, + "name": "Compound_6876", + "mw": 224.21 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1N", + "cid": 6877, + "name": "Compound_6877", + "mw": 165.19 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCCO)O", + "cid": 6880, + "name": "Compound_6880", + "mw": 182.17 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N", + "cid": 6881, + "name": "Compound_6881", + "mw": 253.3 + }, + { + "smiles": "C1=C(C=C(C2=C1N=NO2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 6882, + "name": "Compound_6882", + "mw": 210.1 + }, + { + "smiles": "C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 6883, + "name": "Compound_6883", + "mw": 236.14 + }, + { + "smiles": "COC1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 6884, + "name": "Compound_6884", + "mw": 211.47 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)O1", + "cid": 6885, + "name": "Compound_6885", + "mw": 134.13 + }, + { + "smiles": "CC1=CCCC(=C)[C@H]2CC([C@@H]2CC1)(C)C", + "cid": 6887, + "name": "Compound_6887", + "mw": 204.36 + }, + { + "smiles": "CC1=NN(C(=C1)OC(=O)N(C)C)C2=CC=CC=C2", + "cid": 6888, + "name": "Compound_6888", + "mw": 245.28 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C(=O)C(=O)N2", + "cid": 6889, + "name": "Compound_6889", + "mw": 226.03 + }, + { + "smiles": "CN(C)CC1=CNC2=CC=CC=C21", + "cid": 6890, + "name": "Compound_6890", + "mw": 174.25 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)CC2=O)C(=O)O)C", + "cid": 6891, + "name": "Compound_6891", + "mw": 201.25 + }, + { + "smiles": "CC1=C(C(=CC=C1)N)C", + "cid": 6893, + "name": "Compound_6893", + "mw": 121.18 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)N", + "cid": 6894, + "name": "Compound_6894", + "mw": 141.6 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)Cl", + "cid": 6895, + "name": "Compound_6895", + "mw": 181.45 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N", + "cid": 6896, + "name": "Compound_6896", + "mw": 121.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)N", + "cid": 6897, + "name": "Compound_6897", + "mw": 141.6 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)O", + "cid": 6898, + "name": "Compound_6898", + "mw": 142.58 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)O)Cl", + "cid": 6899, + "name": "Compound_6899", + "mw": 163.0 + }, + { + "smiles": "C[N+](C)(C)CCO.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", + "cid": 6900, + "name": "Compound_6900", + "mw": 253.25 + }, + { + "smiles": "C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl", + "cid": 6901, + "name": "Compound_6901", + "mw": 260.76 + }, + { + "smiles": "C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O", + "cid": 6902, + "name": "Compound_6902", + "mw": 150.13 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]", + "cid": 6903, + "name": "Compound_6903", + "mw": 549.88 + }, + { + "smiles": "C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O", + "cid": 6904, + "name": "Compound_6904", + "mw": 180.16 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br", + "cid": 6905, + "name": "Compound_6905", + "mw": 551.49 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", + "cid": 6906, + "name": "Compound_6906", + "mw": 486.62 + }, + { + "smiles": "C1(C(C(C(C(C1Br)Br)Br)Br)Br)Cl", + "cid": 6907, + "name": "Compound_6907", + "mw": 513.09 + }, + { + "smiles": "CC1=C(C(=C(C(=C1C)C)C)C)C", + "cid": 6908, + "name": "Compound_6908", + "mw": 162.28 + }, + { + "smiles": "C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl", + "cid": 6909, + "name": "Compound_6909", + "mw": 232.41 + }, + { + "smiles": "CCCCOC(=O)[C@@H]([C@H](C(=O)OCCCC)O)O", + "cid": 6910, + "name": "Compound_6910", + "mw": 262.3 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)COC", + "cid": 6911, + "name": "Compound_6911", + "mw": 250.38 + }, + { + "smiles": "C([C@H](C([C@H](CO)O)O)O)O", + "cid": 6912, + "name": "Compound_6912", + "mw": 152.15 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)N)C", + "cid": 6913, + "name": "Compound_6913", + "mw": 135.21 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)Cl", + "cid": 6914, + "name": "Compound_6914", + "mw": 197.45 + }, + { + "smiles": "CCC(CC)C(=O)O", + "cid": 6915, + "name": "Compound_6915", + "mw": 116.16 + }, + { + "smiles": "CCN(CC)C(=O)Cl", + "cid": 6916, + "name": "Compound_6916", + "mw": 135.59 + }, + { + "smiles": "C=CN1CCCC1=O", + "cid": 6917, + "name": "Compound_6917", + "mw": 111.14 + }, + { + "smiles": "C1=CSC=C1C(=O)O", + "cid": 6918, + "name": "Compound_6918", + "mw": 128.15 + }, + { + "smiles": "C1=COC(=C1)C(=O)O", + "cid": 6919, + "name": "Compound_6919", + "mw": 112.08 + }, + { + "smiles": "CC(=O)C1=CC=CS1", + "cid": 6920, + "name": "Compound_6920", + "mw": 126.18 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)Cl", + "cid": 6921, + "name": "Compound_6921", + "mw": 180.56 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)N", + "cid": 6922, + "name": "Compound_6922", + "mw": 161.13 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1O", + "cid": 6923, + "name": "Compound_6923", + "mw": 150.22 + }, + { + "smiles": "CC1=CC=CC=C1S(=O)(=O)N", + "cid": 6924, + "name": "Compound_6924", + "mw": 171.22 + }, + { + "smiles": "CC1=CC=CC=C1S(=O)(=O)O", + "cid": 6925, + "name": "Compound_6925", + "mw": 172.2 + }, + { + "smiles": "C1=CC=C(C(=C1)N)S(=O)(=O)O", + "cid": 6926, + "name": "Compound_6926", + "mw": 173.19 + }, + { + "smiles": "C1=C(C=C(C(=C1N)O)S(=O)(=O)O)Cl", + "cid": 6927, + "name": "Compound_6927", + "mw": 223.64 + }, + { + "smiles": "CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O", + "cid": 6928, + "name": "Compound_6928", + "mw": 368.56 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO", + "cid": 6929, + "name": "Compound_6929", + "mw": 236.35 + }, + { + "smiles": "CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C", + "cid": 6930, + "name": "Compound_6930", + "mw": 258.4 + }, + { + "smiles": "C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-]", + "cid": 6931, + "name": "Compound_6931", + "mw": 207.11 + }, + { + "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)OC", + "cid": 6932, + "name": "Compound_6932", + "mw": 180.25 + }, + { + "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)Cl", + "cid": 6933, + "name": "Compound_6933", + "mw": 207.64 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)S(=O)(=O)O", + "cid": 6934, + "name": "Compound_6934", + "mw": 187.22 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)N)S(=O)(=O)O", + "cid": 6935, + "name": "Compound_6935", + "mw": 221.66 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N", + "cid": 6936, + "name": "Compound_6936", + "mw": 221.66 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)(C)C)O", + "cid": 6937, + "name": "Compound_6937", + "mw": 164.25 + }, + { + "smiles": "CC1=CC(=C(C=C1)S(=O)(=O)O)C", + "cid": 6938, + "name": "Compound_6938", + "mw": 186.23 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N", + "cid": 6939, + "name": "Compound_6939", + "mw": 230.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)Br", + "cid": 6940, + "name": "Compound_6940", + "mw": 201.02 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)I", + "cid": 6941, + "name": "Compound_6941", + "mw": 248.02 + }, 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"C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])Cl", + "cid": 6951, + "name": "Compound_6951", + "mw": 236.01 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])Cl", + "cid": 6952, + "name": "Compound_6952", + "mw": 218.55 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 6953, + "name": "Compound_6953", + "mw": 247.55 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 6954, + "name": "Compound_6954", + "mw": 229.1 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)Cl)C(=O)Cl", + "cid": 6955, + "name": "Compound_6955", + "mw": 203.02 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)N)C(=O)N", + "cid": 6956, + "name": "Compound_6956", + "mw": 164.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)N)C(=O)O", + "cid": 6957, + "name": "Compound_6957", + "mw": 165.15 + }, + { + "smiles": "C1CCC(=C(C1)C(=O)O)C(=O)O", + "cid": 6958, + "name": "Compound_6958", + "mw": 170.16 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O", + "cid": 6959, + "name": "Compound_6959", + "mw": 248.17 + }, + { + "smiles": "CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC", + "cid": 6960, + "name": "Compound_6960", + "mw": 546.79 + }, + { + "smiles": "C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", + "cid": 6961, + "name": "Compound_6961", + "mw": 254.15 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O", + "cid": 6962, + "name": "Compound_6962", + "mw": 246.2 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", + "cid": 6963, + "name": "Compound_6963", + "mw": 362.51 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)C(=O)O", + "cid": 6964, + "name": "Compound_6964", + "mw": 200.58 + }, + { + "smiles": "CCCCCCCCCCCCC1=CC2=C(C=C1)NC(C=C2C)(C)C", + "cid": 6965, + "name": "Compound_6965", + "mw": 341.58 + }, + { + "smiles": "C1=C2C(=CC3=C1C(=O)OC3=O)C(=O)OC2=O", + "cid": 6966, + "name": "Compound_6966", + "mw": 218.12 + }, + { + "smiles": "CN(C)C(=S)SC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 6967, + "name": "Compound_6967", + "mw": 287.32 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC2=O", + "cid": 6969, + "name": "Compound_6969", + "mw": 192.13 + }, + { + "smiles": "CC1CCC(C(C1)OC(=O)C2=CC=CC=C2O)C(C)C", + "cid": 6970, + "name": "Compound_6970", + "mw": 276.38 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1C(=O)O", + "cid": 6971, + "name": "Compound_6971", + "mw": 179.17 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)O)O", + "cid": 6972, + "name": "Compound_6972", + "mw": 217.02 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)C(=O)O", + "cid": 6973, + "name": "Compound_6973", + "mw": 152.15 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)[N+](=O)[O-]", + "cid": 6974, + "name": "Compound_6974", + "mw": 151.16 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", + "cid": 6975, + "name": "Compound_6975", + "mw": 171.58 + }, + { + "smiles": "CC1=CC(=C(C=C1)Cl)[N+](=O)[O-]", + "cid": 6976, + "name": "Compound_6976", + "mw": 171.58 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl", + "cid": 6977, + "name": "Compound_6977", + "mw": 192.0 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)[N+](=O)[O-]", + "cid": 6978, + "name": "Compound_6978", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])N", + "cid": 6979, + "name": "Compound_6979", + "mw": 172.57 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])O", + "cid": 6980, + "name": "Compound_6980", + "mw": 173.56 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)O", + "cid": 6982, + "name": "Compound_6982", + "mw": 184.67 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)[N+](=O)[O-]", + "cid": 6983, + "name": "Compound_6983", + "mw": 226.45 + }, + { + "smiles": "CCC(C)C1=CC=CC=C1O", + "cid": 6984, + "name": "Compound_6984", + "mw": 150.22 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)C)C", + "cid": 6985, + "name": "Compound_6985", + "mw": 148.2 + }, + { + "smiles": "CC1CCC(C(=O)C1)C(C)C", + "cid": 6986, + "name": "Compound_6986", + "mw": 154.25 + }, + { + "smiles": "CC1=CC(=O)C(CC1)C(C)C", + "cid": 6987, + "name": "Compound_6987", + "mw": 152.24 + }, + { + "smiles": "CC1CCC(=C(C)C)C(=O)C1", + "cid": 6988, + "name": "Compound_6988", + "mw": 152.24 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)O", + "cid": 6989, + "name": "Compound_6989", + "mw": 150.22 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)O)O", + "cid": 6990, + "name": "Compound_6990", + "mw": 152.15 + }, + { + "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])C", + "cid": 6991, + "name": "Compound_6991", + "mw": 151.16 + }, + { + "smiles": "CC1=CC=CC=C1CBr", + "cid": 6992, + "name": "Compound_6992", + "mw": 185.06 + }, + { + "smiles": "CC1=CC=CC=C1CN", + "cid": 6993, + "name": "Compound_6993", + "mw": 121.18 + }, + { + "smiles": "CC1=CC=CC=C1CO", + "cid": 6994, + "name": "Compound_6994", + "mw": 122.17 + }, + { + "smiles": "CCC1=CC=CC=C1Cl", + "cid": 6995, + "name": "Compound_6995", + "mw": 140.61 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)Cl", + "cid": 6996, + "name": "Compound_6996", + "mw": 140.57 + }, + { + "smiles": "CCC1=CC=CC=C1O", + "cid": 6997, + "name": "Compound_6997", + "mw": 122.17 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)O", + "cid": 6998, + "name": "Compound_6998", + "mw": 122.12 + }, + { + "smiles": "C1=CC=C(C(=C1)O)[Hg]Cl", + "cid": 6999, + "name": "Compound_6999", + "mw": 329.15 + }, + { + "smiles": "COC1=CC=CC=C1N", + "cid": 7000, + "name": "Compound_7000", + "mw": 123.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2Br", + "cid": 7001, + "name": "Compound_7001", + "mw": 207.07 + }, + { + "smiles": "CC1=CC=CC2=CC=CC=C12", + "cid": 7002, + "name": "Compound_7002", + "mw": 142.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2Cl", + "cid": 7003, + "name": "Compound_7003", + "mw": 162.62 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2I", + "cid": 7004, + "name": "Compound_7004", + "mw": 254.07 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2O", + "cid": 7005, + "name": "Compound_7005", + "mw": 144.17 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl", + "cid": 7007, + "name": "Compound_7007", + "mw": 267.54 + }, + { + "smiles": "C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)O)S(=O)(=O)O", + "cid": 7009, + "name": "Compound_7009", + "mw": 319.32 + }, + { + "smiles": "CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]", + "cid": 7010, + "name": "Compound_7010", + "mw": 386.37 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)N", + "cid": 7011, + "name": "Compound_7011", + "mw": 163.22 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)O", + "cid": 7012, + "name": "Compound_7012", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32", + "cid": 7013, + "name": "Compound_7013", + "mw": 219.29 + }, + { + "smiles": "C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4", + "cid": 7014, + "name": "Compound_7014", + "mw": 234.39 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2N", + "cid": 7015, + "name": "Compound_7015", + "mw": 169.23 + }, + { + "smiles": "C1CCC(CC1)C2CCCCC2=O", + "cid": 7016, + "name": "Compound_7016", + "mw": 180.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2O", + "cid": 7017, + "name": "Compound_7017", + "mw": 170.21 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)C3=CC=CC=C31", + "cid": 7018, + "name": "Compound_7018", + "mw": 194.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N", + "cid": 7019, + "name": "Compound_7019", + "mw": 194.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2", + "cid": 7020, + "name": "Compound_7020", + "mw": 196.2 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)O", + "cid": 7021, + "name": "Compound_7021", + "mw": 238.24 + }, + { + "smiles": "C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N", + "cid": 7022, + "name": "Compound_7022", + "mw": 239.25 + }, + { + "smiles": "COC1=CC(=C2C(=C1)C=CC=N2)N", + "cid": 7023, + "name": "Compound_7023", + "mw": 174.2 + }, + { + "smiles": "C1=C(C=C(C(=C1C=O)O)Br)Br", + "cid": 7024, + "name": "Compound_7024", + "mw": 279.91 + }, + { + "smiles": "CC(=C)C(=O)C(=CC(=O)O)OC", + "cid": 7025, + "name": "Compound_7025", + "mw": 170.16 + }, + { + "smiles": "CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C", + "cid": 7026, + "name": "Compound_7026", + "mw": 265.4 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O", + "cid": 7027, + "name": "Compound_7027", + "mw": 178.14 + }, + { + "smiles": "C[C@@H]([C@H](C1=CC=CC=C1)O)NC", + "cid": 7028, + "name": "Compound_7028", + "mw": 165.24 + }, + { + "smiles": "CCN(CC)C(C)C(=O)C1=CC=CC=C1", + "cid": 7029, + "name": "Compound_7029", + "mw": 205.3 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Br", + "cid": 7030, + "name": "Compound_7030", + "mw": 261.12 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C", + "cid": 7031, + "name": "Compound_7031", + "mw": 268.36 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC", + "cid": 7032, + "name": "Compound_7032", + "mw": 242.27 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)O)Cl", + "cid": 7033, + "name": "Compound_7033", + "mw": 253.13 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl", + "cid": 7034, + "name": 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"smiles": "C1CCC2CCCCC2C1", + "cid": 7044, + "name": "Compound_7044", + "mw": 138.25 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CC=N2", + "cid": 7045, + "name": "Compound_7045", + "mw": 130.15 + }, + { + "smiles": "C1CNCC2=CC=CC=C21", + "cid": 7046, + "name": "Compound_7046", + "mw": 133.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=N2", + "cid": 7047, + "name": "Compound_7047", + "mw": 129.16 + }, + { + "smiles": "COC1=CC=CC=C1[N+](=O)[O-]", + "cid": 7048, + "name": "Compound_7048", + "mw": 153.14 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)S(=O)(=O)O", + "cid": 7049, + "name": "Compound_7049", + "mw": 186.19 + }, + { + "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C", + "cid": 7050, + "name": "Compound_7050", + "mw": 231.29 + }, + { + "smiles": "CCCCN(C1=CC=CC=C1)C(=O)C", + "cid": 7051, + "name": "Compound_7051", + "mw": 191.27 + }, + { + "smiles": "COC1=CC(=C(C=C1)C(=O)O)OC", + "cid": 7052, + "name": "Compound_7052", + "mw": 182.17 + }, + { + "smiles": "CC1=C(NC2=CC=CC=C12)C", + "cid": 7053, + "name": "Compound_7053", + "mw": 145.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)N2", + "cid": 7054, + "name": "Compound_7054", + "mw": 147.13 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=C1", + "cid": 7055, + "name": "Compound_7055", + "mw": 142.2 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)Cl", + "cid": 7056, + "name": "Compound_7056", + "mw": 162.62 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)N", + "cid": 7057, + "name": "Compound_7057", + "mw": 143.19 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)S", + "cid": 7058, + "name": "Compound_7058", + "mw": 160.24 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=CC=C2", + "cid": 7059, + "name": "Compound_7059", + "mw": 143.19 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C=C1", + "cid": 7060, + "name": "Compound_7060", + "mw": 143.19 + }, + { + "smiles": "CCN(CC)C1=CC=CC=C1", + "cid": 7061, + "name": "Compound_7061", + "mw": 149.24 + }, + { + "smiles": "CCN(CC)C1=CC(=CC=C1)O", + "cid": 7062, + "name": "Compound_7062", + "mw": 165.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)S[As](C2=CC=C(C=C2)NC(=O)N)SC3=CC=CC=C3C(=O)O", + "cid": 7063, + "name": "Compound_7063", + "mw": 516.43 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", + "cid": 7064, + "name": "Compound_7064", + "mw": 187.21 + }, + { + "smiles": "C1N(CN(CN1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 7065, + "name": "Compound_7065", + "mw": 315.42 + }, + { + "smiles": "CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2", + "cid": 7066, + "name": "Compound_7066", + "mw": 261.39 + }, + { + "smiles": "CCN(CCO)C1=CC=CC(=C1)C", + "cid": 7067, + "name": "Compound_7067", + "mw": 179.26 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3O)OC)NC(=O)C5=CC6=CC=CC=C6C=C5O", + "cid": 7068, + "name": "Compound_7068", + "mw": 584.63 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O", + "cid": 7069, + "name": "Compound_7069", + "mw": 296.28 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N", + "cid": 7070, + "name": "Compound_7070", + "mw": 253.13 + }, 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}, + { + "smiles": "C1CN(NC1=O)C2=CC=CC=C2", + "cid": 7090, + "name": "Compound_7090", + "mw": 162.19 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)O", + "cid": 7091, + "name": "Compound_7091", + "mw": 160.17 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2", + "cid": 7092, + "name": "Compound_7092", + "mw": 160.17 + }, + { + "smiles": "CCN(CCCl)C1=CC=CC=C1", + "cid": 7093, + "name": "Compound_7093", + "mw": 183.68 + }, + { + "smiles": "C1CCC(CC1)C2CCCCC2", + "cid": 7094, + "name": "Compound_7094", + "mw": 166.31 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 7095, + "name": "Compound_7095", + "mw": 154.21 + }, + { + "smiles": "C1CN(CCN1)C2=CC=CC=C2", + "cid": 7096, + "name": "Compound_7096", + "mw": 162.24 + }, + { + "smiles": "CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C", + "cid": 7097, + "name": "Compound_7097", + "mw": 243.17 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 7098, + "name": "Compound_7098", + "mw": 211.31 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N", + "cid": 7099, + "name": "Compound_7099", + "mw": 209.25 + }, + { + "smiles": "CCOC1=CC=CC=C1NCCC#N", + "cid": 7100, + "name": "Compound_7100", + "mw": 190.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)Br", + "cid": 7101, + "name": "Compound_7101", + "mw": 233.11 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N", + "cid": 7102, + "name": "Compound_7102", + "mw": 169.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)O", + "cid": 7103, + "name": "Compound_7103", + "mw": 170.21 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O", + "cid": 7104, + "name": "Compound_7104", + "mw": 188.18 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3", + "cid": 7105, + "name": "Compound_7105", + "mw": 221.26 + }, + { + "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C31", + "cid": 7106, + "name": "Compound_7106", + "mw": 181.24 + }, + { + "smiles": "C1C2=CC=CC=C2OC3=CC=CC=C31", + "cid": 7107, + "name": "Compound_7107", + "mw": 182.22 + }, + { + "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3S2", + "cid": 7108, + "name": "Compound_7108", + "mw": 199.28 + }, + { + "smiles": "C1=CC=C2C(=C1)SC3=CC=CC=C3S2", + "cid": 7109, + "name": "Compound_7109", + "mw": 216.33 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Br)Br", + "cid": 7110, + "name": "Compound_7110", + "mw": 312.0 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N)N", + "cid": 7111, + "name": "Compound_7111", + "mw": 184.24 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)O)O", + "cid": 7112, + "name": "Compound_7112", + "mw": 186.21 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 7113, + "name": "Compound_7113", + "mw": 196.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 7114, + "name": "Compound_7114", + "mw": 199.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 7115, + "name": "Compound_7115", + "mw": 230.31 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1N", + "cid": 7116, + "name": "Compound_7116", + "mw": 223.25 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1O", + "cid": 7117, + "name": "Compound_7117", + "mw": 224.24 + }, + { + "smiles": "COC1=C(C=C(C=C1)CO)OC", + "cid": 7118, + "name": "Compound_7118", + "mw": 168.19 + }, + { + "smiles": "COC1=CC2=CC=CC=C2C=C1", + "cid": 7119, + "name": "Compound_7119", + "mw": 158.2 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)N", + "cid": 7120, + "name": "Compound_7120", + "mw": 164.25 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)O)OC", + "cid": 7121, + "name": "Compound_7121", + "mw": 182.17 + }, + { + "smiles": "CC(=O)C1=CC2=CC=CC=C2C=C1", + "cid": 7122, + "name": "Compound_7122", + "mw": 170.21 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)O", + "cid": 7123, + "name": "Compound_7123", + "mw": 172.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C(=O)O", + "cid": 7124, + "name": "Compound_7124", + "mw": 173.17 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)Cl", + "cid": 7125, + "name": "Compound_7125", + "mw": 226.68 + }, + { + "smiles": "COC1=CC=CC=C1NCS(=O)(=O)O", + "cid": 7126, + "name": "Compound_7126", + "mw": 217.25 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC=C)OC", + "cid": 7127, + "name": "Compound_7127", + "mw": 178.23 + }, + { + "smiles": "CC=CC1=CC(=C(C=C1)OC)OC", + "cid": 7128, + "name": "Compound_7128", + "mw": 178.23 + }, + { + "smiles": "CCOC1=CC2=CC=CC=C2C=C1", + "cid": 7129, + "name": "Compound_7129", + "mw": 172.23 + }, + { + "smiles": "CC(C)CC1=NC2=CC=CC=C2C=C1", + "cid": 7130, + "name": "Compound_7130", + "mw": 185.27 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCO", + "cid": 7131, + "name": "Compound_7131", + "mw": 188.23 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-]", + "cid": 7132, + "name": "Compound_7132", + "mw": 378.4 + }, + { + "smiles": "COC1=CC=CC=C1CC(=O)O", + "cid": 7134, + "name": "Compound_7134", + "mw": 166.18 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1OC", + "cid": 7135, + "name": "Compound_7135", + "mw": 165.19 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)CC=C)OC", + "cid": 7136, + "name": "Compound_7136", + "mw": 206.24 + }, + { + "smiles": "CC=CC1=CC(=C(C=C1)OC(=O)C)OC", + "cid": 7137, + "name": "Compound_7137", + "mw": 206.24 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC(=N2)C", + "cid": 7138, + "name": "Compound_7138", + "mw": 157.22 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC(=O)O)OC", + "cid": 7139, + "name": "Compound_7139", + "mw": 196.2 + }, + { + "smiles": "CC(C(=O)OC1=CC2=CC=CC=C2C=C1)O", + "cid": 7140, + "name": "Compound_7140", + "mw": 216.24 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)O", + "cid": 7141, + "name": "Compound_7141", + "mw": 235.29 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4", + "cid": 7142, + "name": "Compound_7142", + "mw": 360.46 + }, + { + "smiles": "COC1=C(C=CC(=C1)Cl)N", + "cid": 7143, + "name": "Compound_7143", + "mw": 157.6 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)OC", + "cid": 7144, + "name": "Compound_7144", + "mw": 138.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(CBr)Br", + "cid": 7145, + "name": "Compound_7145", + "mw": 263.96 + }, + { + "smiles": "CC(C=O)C1=CC=CC=C1", + "cid": 7146, + "name": "Compound_7146", + "mw": 134.18 + }, + { + "smiles": "CCC(C1=CC=CC=C1)O", + "cid": 7147, + "name": "Compound_7147", + "mw": 136.19 + }, + { + "smiles": "CCC(=O)C1=CC=CC=C1", + "cid": 7148, + "name": "Compound_7148", + "mw": 134.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(CO)O", + "cid": 7149, + "name": "Compound_7149", + "mw": 138.17 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1", + "cid": 7150, + "name": "Compound_7150", + "mw": 136.15 + }, + { + "smiles": "COC(=O)C1=CN=CC=C1", + "cid": 7151, + "name": "Compound_7151", + "mw": 137.14 + }, + { + "smiles": "C(CO)N(CC(=O)O)CC(=O)O", + "cid": 7152, + "name": "Compound_7152", + "mw": 177.16 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O", + "cid": 7153, + "name": "Compound_7153", + "mw": 214.65 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)CC(=O)C", + "cid": 7154, + "name": "Compound_7154", + "mw": 191.23 + }, + { + "smiles": "CC1=CC=CC=C1N=C(N)N=C(N)N", + "cid": 7155, + "name": "Compound_7155", + "mw": 191.24 + }, + { + "smiles": "CC(=O)CC(=O)NC1=CC=CC=C1Cl", + "cid": 7156, + "name": "Compound_7156", + "mw": 211.65 + }, + { + "smiles": "C=CCN(CC=C)C(=O)CCl", + "cid": 7157, + "name": "Compound_7157", + "mw": 173.64 + }, + { + "smiles": "CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 7158, + "name": "Compound_7158", + "mw": 269.51 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C3C(=N2)SC(=S)S3", + "cid": 7159, + "name": "Compound_7159", + "mw": 236.35 + }, + { + "smiles": "CC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 7160, + "name": "Compound_7160", + "mw": 297.56 + }, + { + "smiles": "CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 7161, + "name": "Compound_7161", + "mw": 311.59 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCCC(=O)O", + "cid": 7162, + "name": "Compound_7162", + "mw": 283.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO", + "cid": 7163, + "name": "Compound_7163", + "mw": 371.61 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO", + "cid": 7164, + "name": "Compound_7164", + "mw": 369.59 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1", + "cid": 7165, + "name": "Compound_7165", + "mw": 150.18 + }, + { + "smiles": "CC(=O)CC(=O)C1=CC=CC=C1", + "cid": 7166, + "name": "Compound_7166", + "mw": 162.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2", + "cid": 7167, + "name": "Compound_7167", + "mw": 226.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2", + "cid": 7168, + "name": "Compound_7168", + "mw": 197.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2", + "cid": 7169, + "name": "Compound_7169", + "mw": 198.22 + }, + { + "smiles": "CCOC(=O)CC(=O)C1=CC=CC=C1", + "cid": 7170, + "name": "Compound_7170", + "mw": 192.21 + }, + { + "smiles": "CCCC(C)C1=CC=C(C=C1)O", + "cid": 7171, + "name": "Compound_7171", + "mw": 164.25 + }, + { + "smiles": "CNCC(C1=CC=C(C=C1)O)O", + "cid": 7172, + "name": "Compound_7172", + "mw": 167.21 + }, + { + "smiles": "CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 7173, + "name": "Compound_7173", + "mw": 263.12 + }, + { + "smiles": "CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 7174, + "name": "Compound_7174", + "mw": 179.22 + }, + { + "smiles": "CCCOC(=O)C1=CC=C(C=C1)O", + "cid": 7175, + "name": "Compound_7175", + "mw": 180.2 + }, + { + "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 7176, + "name": "Compound_7176", + "mw": 193.25 + }, + { + "smiles": "CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 7177, + "name": "Compound_7177", + "mw": 278.4 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl", + "cid": 7179, + "name": "Compound_7179", + "mw": 311.12 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O", + "cid": 7180, + "name": "Compound_7180", + "mw": 228.25 + }, + { + "smiles": "CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N", + "cid": 7181, + "name": "Compound_7181", + "mw": 284.37 + }, + { + "smiles": "CCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7182, + "name": "Compound_7182", + "mw": 209.2 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"smiles": "CCNC1=CC=CC=C1C", + "cid": 7201, + "name": "Compound_7201", + "mw": 135.21 + }, + { + "smiles": "CC1=CC=CC=C1NC=O", + "cid": 7202, + "name": "Compound_7202", + "mw": 135.17 + }, + { + "smiles": "CCOC1=CC=CC=C1N", + "cid": 7203, + "name": "Compound_7203", + "mw": 137.18 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)O", + "cid": 7204, + "name": "Compound_7204", + "mw": 200.62 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)SCC(=O)O", + "cid": 7205, + "name": "Compound_7205", + "mw": 216.69 + }, + { + "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 7206, + "name": "Compound_7206", + "mw": 277.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCCCC(=O)O", + "cid": 7207, + "name": "Compound_7207", + "mw": 228.67 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCOC2=C(C=C(C=C2)Cl)Cl", + "cid": 7208, + "name": "Compound_7208", + "mw": 311.16 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCOP(OCCOC2=C(C=C(C=C2)Cl)Cl)OCCOC3=C(C=C(C=C3)Cl)Cl", + "cid": 7209, + "name": "Compound_7209", + "mw": 649.12 + }, + { + "smiles": "CC(CN=CC1=CC=CC=C1O)N=CC2=CC=CC=C2O", + "cid": 7210, + "name": "Compound_7210", + "mw": 282.34 + }, + { + "smiles": "CCCC(C(CC)CO)O", + "cid": 7211, + "name": "Compound_7211", + "mw": 146.23 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CCl", + "cid": 7212, + "name": "Compound_7212", + "mw": 195.48 + }, + { + "smiles": "C1=CC(=C(C=C1O)O)C=O", + "cid": 7213, + "name": "Compound_7213", + "mw": 138.12 + }, + { + "smiles": "CCC(=CC)C(=O)NC(=O)N", + "cid": 7214, + "name": "Compound_7214", + "mw": 156.18 + }, + { + "smiles": "CCN(CC)C(=S)SC(=S)N(CC)CC", + "cid": 7215, + "name": "Compound_7215", + "mw": 264.49 + }, + { + "smiles": "CCN(CC)C(=S)SCC(=C)Cl", + "cid": 7216, + "name": "Compound_7216", + "mw": 223.79 + }, + { + "smiles": "CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC", + "cid": 7217, + "name": "Compound_7217", + "mw": 346.46 + }, + { + "smiles": "C1C2CC(C1C=C2)C#N", + "cid": 7218, + "name": "Compound_7218", + "mw": 119.17 + }, + { + "smiles": "C1C=CC2=CC=CC=C21", + "cid": 7219, + "name": "Compound_7219", + "mw": 116.16 + }, + { + "smiles": "C1=CC2=NNN=C2C=C1", + "cid": 7220, + "name": "Compound_7220", + "mw": 119.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CS2", + "cid": 7221, + "name": "Compound_7221", + "mw": 134.2 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CS2", + "cid": 7222, + "name": "Compound_7222", + "mw": 135.19 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1CCO", + "cid": 7223, + "name": "Compound_7223", + "mw": 352.61 + }, + { + "smiles": "CC1=CC2=CC=CC=C2N1", + "cid": 7224, + "name": "Compound_7224", + "mw": 131.18 + }, + { + "smiles": "CC1=NC2=CC=CC=C2O1", + "cid": 7225, + "name": "Compound_7225", + "mw": 133.15 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)SC(=N2)N", + "cid": 7226, + "name": "Compound_7226", + "mw": 184.65 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC(=N2)C", + "cid": 7227, + "name": "Compound_7227", + "mw": 163.24 + }, + { + "smiles": "CC(C)N(C(C)C)SC1=NC2=CC=CC=C2S1", + "cid": 7228, + "name": "Compound_7228", + "mw": 266.44 + }, + { + "smiles": "CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1", + "cid": 7229, + "name": "Compound_7229", + "mw": 282.46 + }, + { + "smiles": "CC(C)(C)NSC1=NC2=CC=CC=C2S1", + "cid": 7230, + "name": "Compound_7230", + "mw": 238.38 + }, + { + "smiles": "C1COCCN1SSC2=NC3=CC=CC=C3S2", + "cid": 7231, + "name": "Compound_7231", + "mw": 284.43 + }, + { + "smiles": "C1CCC(CC1)NSC2=NC3=CC=CC=C3S2", + "cid": 7232, + "name": "Compound_7232", + "mw": 264.42 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC1=NCCN1CCO", + "cid": 7233, + "name": "Compound_7233", + "mw": 350.59 + }, + { + "smiles": "C=CC(=O)OCC1CC2CC1C=C2", + "cid": 7234, + "name": "Compound_7234", + "mw": 178.23 + }, + { + "smiles": "CC1=CC=CC=C1Br", + "cid": 7236, + "name": "Compound_7236", + "mw": 171.04 + }, + { + "smiles": "CC1=CC=CC=C1C", + "cid": 7237, + "name": "Compound_7237", + "mw": 106.17 + }, + { + "smiles": "CC1=CC=CC=C1Cl", + "cid": 7238, + "name": "Compound_7238", + "mw": 126.59 + }, + { + "smiles": "C1=CC=C(C(=C1)Cl)Cl", + "cid": 7239, + "name": "Compound_7239", + "mw": 147.0 + }, + { + "smiles": "C1=CC=C(C(=C1)N)Cl", + "cid": 7240, + "name": "Compound_7240", + "mw": 127.57 + }, + { + "smiles": "CC1=CC=CC=C1F", + "cid": 7241, + "name": "Compound_7241", + "mw": 110.13 + }, + { + "smiles": "CC1=CC=CC=C1N", + "cid": 7242, + "name": "Compound_7242", + "mw": 107.16 + }, + { + "smiles": "C1=CC=C(C(=C1)N)N", + "cid": 7243, + "name": "Compound_7243", + "mw": 108.14 + }, + { + "smiles": "C1=CC=C(C(=C1)O)Br", + "cid": 7244, + "name": "Compound_7244", + "mw": 173.01 + }, + { + "smiles": "C1=CC=C(C(=C1)O)Cl", + "cid": 7245, + "name": "Compound_7245", + "mw": 128.56 + }, + { + "smiles": "C1COC(C(O1)Cl)Cl", + "cid": 7246, + "name": "Compound_7246", + "mw": 157.0 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C", + "cid": 7247, + "name": "Compound_7247", + "mw": 120.19 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)C", + "cid": 7248, + "name": "Compound_7248", + "mw": 121.18 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)C", + "cid": 7249, + "name": "Compound_7249", + "mw": 122.17 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)C", + "cid": 7250, + "name": "Compound_7250", + "mw": 121.18 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N", + "cid": 7251, + "name": "Compound_7251", + "mw": 141.6 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)N", + "cid": 7252, + "name": "Compound_7252", + "mw": 122.17 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)O", + "cid": 7253, + "name": "Compound_7253", + "mw": 124.14 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)Cl", + "cid": 7254, + "name": "Compound_7254", + "mw": 161.03 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)Cl", + "cid": 7255, + "name": "Compound_7255", + "mw": 141.6 + }, + { + "smiles": "CC1=CC(=C(C=C1)Cl)Cl", + "cid": 7256, + "name": "Compound_7256", + "mw": 161.03 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)Cl", + "cid": 7257, + "name": "Compound_7257", + "mw": 162.02 + }, + { + "smiles": "C1=CC(=C(C=C1O)Cl)Cl", + "cid": 7258, + "name": "Compound_7258", + "mw": 163.0 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)N", + "cid": 7259, + "name": "Compound_7259", + "mw": 121.18 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)N", + "cid": 7260, + "name": "Compound_7260", + "mw": 141.6 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)N", + "cid": 7261, + "name": "Compound_7261", + "mw": 122.17 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N)Cl", + "cid": 7262, + "name": "Compound_7262", + "mw": 162.02 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N)N", + "cid": 7263, + "name": "Compound_7263", + "mw": 142.59 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)N", + "cid": 7264, + "name": "Compound_7264", + "mw": 123.15 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N)O", + "cid": 7265, + "name": "Compound_7265", + "mw": 143.57 + }, + { + "smiles": "C1=CC(=C(C=C1N)N)O", + "cid": 7266, + "name": "Compound_7266", + "mw": 124.14 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)O", + "cid": 7267, + "name": "Compound_7267", + "mw": 122.17 + }, + { + "smiles": "CCOC(=O)C(=O)OCC", + "cid": 7268, + "name": "Compound_7268", + "mw": 146.14 + }, + { + "smiles": "CC1=CC(=C(C=C1C)C)C", + "cid": 7269, + "name": "Compound_7269", + "mw": 134.22 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)Cl", + "cid": 7270, + "name": "Compound_7270", + "mw": 215.89 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)O", + "cid": 7271, + "name": "Compound_7271", + "mw": 197.45 + }, + { + "smiles": "CC1C(=O)OC(C(=O)O1)C", + "cid": 7272, + "name": "Compound_7272", + "mw": 144.13 + }, + { + "smiles": "CC(=C)C(=O)OCC=C", + "cid": 7274, + "name": "Compound_7274", + "mw": 126.15 + }, + { + "smiles": "CC1C(O1)C2CCC3(C(C2)O3)C", + "cid": 7275, + "name": "Compound_7275", + "mw": 168.24 + }, + { + "smiles": "C1C(O1)C2=CC=CC=C2", + "cid": 7276, + "name": "Compound_7276", + "mw": 120.15 + }, + { + "smiles": "CC[Al](CC)Cl", + "cid": 7277, + "name": "Compound_7277", + "mw": 120.56 + }, + { + "smiles": "C(C(CBr)Br)Br", + "cid": 7279, + "name": "Compound_7279", + "mw": 280.78 + }, + { + "smiles": "C(C(CBr)Br)Cl", + "cid": 7280, + "name": "Compound_7280", + "mw": 236.33 + }, + { + "smiles": "C(C(CBr)Br)O", + "cid": 7281, + "name": "Compound_7281", + "mw": 217.89 + }, + { + "smiles": "CCC(C)CC", + "cid": 7282, + "name": "Compound_7282", + "mw": 86.18 + }, + { + "smiles": "CCC(C)CN", + "cid": 7283, + "name": "Compound_7283", + "mw": 87.17 + }, + { + "smiles": "CCC(C)C=O", + "cid": 7284, + "name": "Compound_7284", + "mw": 86.13 + }, + { + "smiles": "C(C(CCl)Cl)Cl", + "cid": 7285, + "name": "Compound_7285", + "mw": 147.43 + }, + { + "smiles": "C(C(=CCl)Cl)Cl", + "cid": 7286, + "name": "Compound_7286", + "mw": 145.42 + }, + { + "smiles": "C(C(CBr)O)Br", + "cid": 7287, + "name": "Compound_7287", + "mw": 217.89 + }, + { + "smiles": "CCC(=O)CC", + "cid": 7288, + "name": "Compound_7288", + "mw": 86.13 + }, + { + "smiles": "C(C(CCl)O)Cl", + "cid": 7289, + "name": "Compound_7289", + "mw": 128.99 + }, + { + "smiles": "C(C(CCl)O)O", + "cid": 7290, + "name": "Compound_7290", + "mw": 110.54 + }, + { + "smiles": "C(C(CS)O)O", + "cid": 7291, + "name": "Compound_7291", + "mw": 108.16 + }, + { + "smiles": "CCC(=NO)C", + "cid": 7292, + "name": "Compound_7292", + "mw": 87.12 + }, + { + "smiles": "CNC(=O)NC", + "cid": 7293, + "name": "Compound_7293", + "mw": 88.11 + }, + { + "smiles": "COC(=O)C=C", + "cid": 7294, + "name": "Compound_7294", + "mw": 86.09 + }, + { + "smiles": "COC(=O)CCl", + "cid": 7295, + "name": "Compound_7295", + "mw": 108.52 + }, + { + "smiles": "CC1CCCC1", + "cid": 7296, + "name": "Compound_7296", + "mw": 84.16 + }, + { + "smiles": "C1CC(C=C1)Cl", + "cid": 7297, + "name": "Compound_7297", + "mw": 102.56 + }, + { + "smiles": "C1CCC(C1)O", + "cid": 7298, + "name": "Compound_7298", + "mw": 86.13 + }, + { + "smiles": "C1=CSC(=C1)Cl", + "cid": 7299, + "name": "Compound_7299", + "mw": 118.59 + }, + { + "smiles": "CC1CCCO1", + "cid": 7301, + "name": "Compound_7301", + "mw": 86.13 + }, + { + "smiles": "C1CC(=O)OC1", + "cid": 7302, + "name": "Compound_7302", + "mw": 86.09 + }, + { + "smiles": "C1COC(=O)O1", + "cid": 7303, + "name": "Compound_7303", + "mw": 88.06 + }, + { + "smiles": "CN1C=CC=C1", + "cid": 7304, + "name": "Compound_7304", + "mw": 81.12 + }, + { + "smiles": "CC(C(C)(C)C)OP(=O)(C)F", + "cid": 7305, + "name": "Compound_7305", + "mw": 182.17 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(C)(C)C)SC2=CC(=C(C(=C2)C)O)C(C)(C)C", + "cid": 7306, + "name": "Compound_7306", + "mw": 358.55 + }, + { + "smiles": "CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O", + "cid": 7308, + "name": "Compound_7308", + "mw": 358.55 + }, + { + "smiles": "CCC1=CC(=C(C=C1)O)C(C)(C)C", + "cid": 7309, + "name": "Compound_7309", + "mw": 178.27 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl", + "cid": 7310, + "name": "Compound_7310", + "mw": 237.62 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C", + "cid": 7311, + "name": "Compound_7311", + "mw": 206.33 + }, + { + "smiles": "CC(C)N(CCCl)C(C)C", + "cid": 7312, + "name": "Compound_7312", + "mw": 163.69 + }, + { + "smiles": "CC(C)N(CCO)C(C)C", + "cid": 7313, + "name": "Compound_7313", + "mw": 145.25 + }, + { + "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O", + "cid": 7314, + "name": "Compound_7314", + "mw": 358.3 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O", + "cid": 7315, + "name": "Compound_7315", + "mw": 571.92 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O", + "cid": 7318, + "name": "Compound_7318", + "mw": 183.12 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]", + "cid": 7319, + "name": "Compound_7319", + "mw": 181.15 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl", + "cid": 7320, + "name": "Compound_7320", + "mw": 201.56 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", + "cid": 7321, + "name": "Compound_7321", + "mw": 183.12 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O", + "cid": 7322, + "name": "Compound_7322", + "mw": 218.19 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])Cl", + "cid": 7323, + "name": "Compound_7323", + "mw": 256.07 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])Cl", + "cid": 7324, + "name": "Compound_7324", + "mw": 236.64 + }, + { + "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)C3CCC=C3", + "cid": 7325, + "name": "Compound_7325", + "mw": 328.45 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 7327, + "name": "Compound_7327", + "mw": 303.17 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl", + "cid": 7328, + "name": "Compound_7328", + "mw": 315.16 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O", + "cid": 7329, + "name": "Compound_7329", + "mw": 287.17 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CN(CCO)C(=O)C(Cl)Cl", + "cid": 7330, + "name": "Compound_7330", + "mw": 331.03 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)[N+](=O)[O-]", + "cid": 7331, + "name": "Compound_7331", + "mw": 272.26 + }, + { + "smiles": "CCC(=O)C(=O)NC1=C(C=C(C=C1)C)C", + "cid": 7332, + "name": "Compound_7332", + "mw": 205.26 + }, + { + "smiles": "CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N", + "cid": 7333, + "name": "Compound_7333", + "mw": 239.32 + }, + { + "smiles": "CCOC(=O)C1C(C1(C)C)C=C(C)C", + "cid": 7334, + "name": "Compound_7334", + "mw": 196.29 + }, + { + "smiles": "CC1=CCC(CC1OC(=O)C)C(=C)C", + "cid": 7335, + "name": "Compound_7335", + "mw": 194.27 + }, + { + "smiles": "CCC(=O)OC1CC(CC=C1C)C(=C)C", + "cid": 7336, + "name": "Compound_7336", + "mw": 208.3 + }, + { + "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N", + "cid": 7337, + "name": "Compound_7337", + "mw": 168.15 + }, + { + "smiles": "CC=CC1=CC(=C(C=C1)O)OC", + "cid": 7338, + "name": "Compound_7338", + "mw": 164.2 + }, + { + "smiles": "C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O", + "cid": 7339, + "name": "Compound_7339", + "mw": 390.07 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C", + "cid": 7340, + "name": "Compound_7340", + "mw": 225.3 + }, + { + "smiles": "CCCC(C)C(=O)O", + "cid": 7341, + "name": "Compound_7341", + "mw": 116.16 + }, + { + "smiles": "CCOC(=O)C(C)C", + "cid": 7342, + "name": "Compound_7342", + "mw": 116.16 + }, + { + "smiles": "CCOC(=O)C(=C)C", + "cid": 7343, + "name": "Compound_7343", + "mw": 114.14 + }, + { + "smiles": "CCOC(=O)C(C)O", + "cid": 7344, + "name": "Compound_7344", + "mw": 118.13 + }, + { + "smiles": "CC(C(=O)O)NC(=O)C", + "cid": 7345, + "name": "Compound_7345", + "mw": 131.13 + }, + { + "smiles": "CC(C)C(=O)OC(=O)C(C)C", + "cid": 7346, + "name": "Compound_7346", + "mw": 158.2 + }, + { + "smiles": "CN(C)C(=S)SC(=S)N(C)C", + "cid": 7347, + "name": "Compound_7347", + "mw": 208.38 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)O", + "cid": 7348, + "name": "Compound_7348", + "mw": 271.4 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O", + "cid": 7349, + "name": "Compound_7349", + "mw": 403.63 + }, + { + "smiles": "CC(CCN(C)C)N(C)C", + "cid": 7350, + "name": "Compound_7350", + "mw": 144.26 + }, + { + "smiles": "CC(C)COC(=O)C(C)C", + "cid": 7351, + "name": "Compound_7351", + "mw": 144.21 + }, + { + "smiles": "CC(C)COC(=O)C(=C)C", + "cid": 7352, + "name": "Compound_7352", + "mw": 142.2 + }, + { + "smiles": "CCCCOC(=O)C(C)C", + "cid": 7353, + "name": "Compound_7353", + "mw": 144.21 + }, + { + "smiles": "CCCCOC(=O)C(=C)C", + "cid": 7354, + "name": "Compound_7354", + "mw": 142.2 + }, + { + "smiles": "CC(=C)C(=O)OCCOC(=O)C(=C)C", + "cid": 7355, + "name": "Compound_7355", + "mw": 198.22 + }, + { + "smiles": "C[CH2-].C[CH2-].C[CH2-].[Al+3]", + "cid": 7356, + "name": "Compound_7356", + "mw": 114.17 + }, + { + "smiles": "B(CC)(CC)CC", + "cid": 7357, + "name": "Compound_7357", + "mw": 98.0 + }, + { + "smiles": "CCC(CC)CO", + "cid": 7358, + "name": "Compound_7358", + "mw": 102.18 + }, + { + "smiles": "CCC(CC)C=O", + "cid": 7359, + "name": "Compound_7359", + "mw": 100.16 + }, + { + "smiles": "C1CC(OC1)CO", + "cid": 7360, + "name": "Compound_7360", + "mw": 102.13 + }, + { + "smiles": "C1=COC(=C1)CO", + "cid": 7361, + "name": "Compound_7361", + "mw": 98.1 + }, + { + "smiles": "C1=COC(=C1)C=O", + "cid": 7362, + "name": "Compound_7362", + "mw": 96.08 + }, + { + "smiles": "C1=COC(=C1)CS", + "cid": 7363, + "name": "Compound_7363", + "mw": 114.17 + }, + { + "smiles": "C1=CSC(=C1)C=O", + "cid": 7364, + "name": "Compound_7364", + "mw": 112.15 + }, + { + "smiles": "C1=CC=C(C=C1)[As](=O)(O)O", + "cid": 7365, + "name": "Compound_7365", + "mw": 202.04 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1", + "cid": 7366, + "name": "Compound_7366", + "mw": 134.22 + }, + { + "smiles": "C1=CC=C(C=C1)C(Cl)(Cl)Cl", + "cid": 7367, + "name": "Compound_7367", + "mw": 195.48 + }, + { + "smiles": "C1=CC=C(C=C1)C(F)(F)F", + "cid": 7368, + "name": "Compound_7368", + "mw": 146.11 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)Cl", + "cid": 7369, + "name": "Compound_7369", + "mw": 176.62 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)N", + "cid": 7370, + "name": "Compound_7370", + "mw": 157.19 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 7371, + "name": "Compound_7371", + "mw": 158.18 + }, + { + "smiles": "C1=CC=C(C=C1)[Si](Cl)(Cl)Cl", + "cid": 7372, + "name": "Compound_7372", + "mw": 211.55 + }, + { + "smiles": "C1=CC(=CC=C1O)[As](=O)(O)O", + "cid": 7373, + "name": "Compound_7373", + "mw": 218.04 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(F)(F)F", + "cid": 7374, + "name": "Compound_7374", + "mw": 180.56 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C(F)(F)F", + "cid": 7375, + "name": "Compound_7375", + "mw": 161.13 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C(F)(F)F", + "cid": 7376, + "name": "Compound_7376", + "mw": 162.11 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)N)N", + "cid": 7377, + "name": "Compound_7377", + "mw": 172.21 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(C)(C)C)C", + "cid": 7378, + "name": "Compound_7378", + "mw": 162.28 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)O", + "cid": 7379, + "name": "Compound_7379", + "mw": 164.25 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)Cl", + "cid": 7380, + "name": "Compound_7380", + "mw": 184.67 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)O", + "cid": 7381, + "name": "Compound_7381", + "mw": 166.22 + }, + { + "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)O)N", + "cid": 7382, + "name": "Compound_7382", + "mw": 187.22 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)Cl)Cl)Cl", + "cid": 7383, + "name": "Compound_7383", + "mw": 245.51 + }, + { + "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N", + "cid": 7384, + "name": "Compound_7384", + "mw": 187.22 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)N)O", + "cid": 7385, + "name": "Compound_7385", + "mw": 189.19 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F", + "cid": 7386, + "name": "Compound_7386", + "mw": 191.11 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]", + "cid": 7387, + "name": "Compound_7387", + "mw": 203.17 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O", + "cid": 7388, + "name": "Compound_7388", + "mw": 238.24 + }, + { + "smiles": "C1=CC(=CC=C1N)[As](=O)(O)O", + "cid": 7389, + "name": "Compound_7389", + "mw": 217.06 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)(C)C", + "cid": 7390, + "name": "Compound_7390", + "mw": 148.25 + }, + { + "smiles": "CC(C)(C)C1CCC(CC1)O", + "cid": 7391, + "name": "Compound_7391", + "mw": 156.27 + }, + { + "smiles": "CC(C)(C)C1CCC(=O)CC1", + "cid": 7392, + "name": "Compound_7392", + "mw": 154.25 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)O", + "cid": 7393, + "name": "Compound_7393", + "mw": 150.22 + }, + { + "smiles": "C1=CC(=CC=C1C(F)(F)F)Cl", + "cid": 7394, + "name": "Compound_7394", + "mw": 180.56 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)Cl", + "cid": 7395, + "name": "Compound_7395", + "mw": 190.65 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)Br", + "cid": 7396, + "name": "Compound_7396", + "mw": 255.52 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)Cl", + "cid": 7397, + "name": "Compound_7397", + "mw": 190.65 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)Cl", + "cid": 7398, + "name": "Compound_7398", + "mw": 211.07 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)Cl)I", + "cid": 7399, + "name": "Compound_7399", + "mw": 302.52 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)O)Cl", + "cid": 7400, + "name": "Compound_7400", + "mw": 192.62 + }, + { + "smiles": "COC1=CC=C(C=C1)S(=O)(=O)Cl", + "cid": 7401, + "name": "Compound_7401", + "mw": 206.65 + }, + { + "smiles": "CCC1=CC=C(C=C1)S(=O)(=O)O", + "cid": 7402, + "name": "Compound_7402", + "mw": 186.23 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)O", + "cid": 7403, + "name": "Compound_7403", + "mw": 178.23 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl", + "cid": 7404, + "name": "Compound_7404", + "mw": 221.62 + }, + { + "smiles": "C1CC(=O)N[C@@H]1C(=O)O", + "cid": 7405, + "name": "Compound_7405", + "mw": 129.11 + }, + { + "smiles": "CC(C)C1=CC=CC=C1", + "cid": 7406, + "name": "Compound_7406", + "mw": 120.19 + }, + { + "smiles": "CC(=C)C1=CC=CC=C1", + "cid": 7407, + "name": "Compound_7407", + "mw": 118.18 + }, + { + "smiles": "CC(C1=CC=CC=C1)N", + "cid": 7408, + "name": "Compound_7408", + "mw": 121.18 + }, + { + "smiles": "CC(C1=CC=CC=C1)O", + "cid": 7409, + "name": "Compound_7409", + "mw": 122.17 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1", + "cid": 7410, + "name": "Compound_7410", + "mw": 120.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(Cl)Cl", + "cid": 7411, + "name": "Compound_7411", + "mw": 161.03 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)Cl", + "cid": 7412, + "name": "Compound_7412", + "mw": 140.57 + }, + { + "smiles": "C1CCC(CC1)C(=O)O", + "cid": 7413, + "name": "Compound_7413", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)S", + "cid": 7414, + "name": "Compound_7414", + "mw": 138.19 + }, + { + "smiles": "CN(C)C1CCCCC1", + "cid": 7415, + "name": "Compound_7415", + "mw": 127.23 + }, + { + "smiles": "C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7416, + "name": "Compound_7416", + "mw": 123.11 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)N", + "cid": 7417, + "name": "Compound_7417", + "mw": 135.17 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)O", + "cid": 7418, + "name": "Compound_7418", + "mw": 136.15 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C(=O)O", + "cid": 7419, + "name": "Compound_7419", + "mw": 137.14 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C(=O)O", + "cid": 7420, + "name": "Compound_7420", + "mw": 138.12 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)O", + "cid": 7421, + "name": "Compound_7421", + "mw": 137.18 + }, + { + "smiles": "CC1=CC(=CC=C1)[N+](=O)[O-]", + "cid": 7422, + "name": "Compound_7422", + "mw": 137.14 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N", + "cid": 7423, + "name": "Compound_7423", + "mw": 138.13 + }, + { + "smiles": "C1=C(C=C(C=C1O)O)C(=O)O", + "cid": 7424, + "name": "Compound_7424", + "mw": 154.12 + }, + { + "smiles": "C1=C(C=C(NC1=O)O)C(=O)O", + "cid": 7425, + "name": "Compound_7425", + "mw": 155.11 + }, + { + "smiles": "CC1=CC(=CC(=C1)[N+](=O)[O-])C", + "cid": 7426, + "name": "Compound_7426", + "mw": 151.16 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O", + "cid": 7427, + "name": "Compound_7427", + "mw": 342.3 + }, + { + "smiles": "COC(=O)C1=CC(=C(C(=C1)O)O)O", + "cid": 7428, + "name": "Compound_7428", + "mw": 184.15 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)O)Br)[N+](=O)[O-]", + "cid": 7429, + "name": "Compound_7429", + "mw": 296.9 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]", + "cid": 7430, + "name": "Compound_7430", + "mw": 207.02 + }, + { + "smiles": "C1=C(OC(=CC1=O)C(=O)O)C(=O)O", + "cid": 7431, + "name": "Compound_7431", + "mw": 184.1 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl", + "cid": 7432, + "name": "Compound_7432", + "mw": 230.56 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O", + "cid": 7433, + "name": "Compound_7433", + "mw": 212.12 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 7434, + "name": "Compound_7434", + "mw": 213.1 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)OC", + "cid": 7435, + "name": "Compound_7435", + "mw": 150.18 + }, + { + "smiles": "CNCC(=O)C1=CC(=C(C=C1)O)O", + "cid": 7436, + "name": "Compound_7436", + "mw": 181.19 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCl", + "cid": 7437, + "name": "Compound_7437", + "mw": 199.59 + }, + { + "smiles": "CC1=CCC(CC1O)C(=C)C", + "cid": 7438, + "name": "Compound_7438", + "mw": 152.24 + }, + { + "smiles": "CC1=CCC(CC1=O)C(=C)C", + "cid": 7439, + "name": "Compound_7439", + "mw": 150.22 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])C", + "cid": 7440, + "name": "Compound_7440", + "mw": 151.16 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N", + "cid": 7441, + "name": "Compound_7441", + "mw": 152.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])O", + "cid": 7442, + "name": "Compound_7442", + "mw": 153.14 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl", + "cid": 7443, + "name": "Compound_7443", + "mw": 192.0 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])N", + "cid": 7444, + "name": "Compound_7444", + "mw": 152.15 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])N", + "cid": 7447, + "name": "Compound_7447", + "mw": 168.15 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)O", + "cid": 7448, + "name": "Compound_7448", + "mw": 201.56 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=O", + "cid": 7449, + "name": "Compound_7449", + "mw": 151.12 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)C(C)C", + "cid": 7450, + "name": "Compound_7450", + "mw": 162.28 + }, + { + "smiles": "C1=CC(=CC(=C1)C(=O)Cl)C(=O)Cl", + "cid": 7451, + "name": "Compound_7451", + "mw": 203.02 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 7452, + "name": "Compound_7452", + "mw": 168.11 + }, + { + "smiles": "CCC(C)C1=CC=C(C=C1)O", + "cid": 7453, + "name": "Compound_7453", + "mw": 150.22 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CBr)Br", + "cid": 7454, + "name": "Compound_7454", + "mw": 277.94 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OC", + "cid": 7455, + "name": "Compound_7455", + "mw": 150.18 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)O", + "cid": 7456, + "name": "Compound_7456", + "mw": 152.15 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7457, + "name": "Compound_7457", + "mw": 195.17 + }, + { + "smiles": "CCOC(=O)CCCCCCCCC(C)C1=CC=C(C=C1)I", + "cid": 7458, + "name": "Compound_7458", + "mw": 416.34 + }, + { + "smiles": "CC1CCC(CC1)C(C)C", + "cid": 7459, + "name": "Compound_7459", + "mw": 140.27 + }, + { + "smiles": "CC1=CCC(C=C1)C(C)C", + "cid": 7460, + "name": "Compound_7460", + "mw": 136.24 + }, + { + "smiles": "CC1=CCC(=CC1)C(C)C", + "cid": 7461, + "name": "Compound_7461", + "mw": 136.24 + }, + { + "smiles": "CC1=CC=C(CC1)C(C)C", + "cid": 7462, + "name": "Compound_7462", + "mw": 136.24 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)C", + "cid": 7463, + "name": "Compound_7463", + "mw": 134.22 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)N", + "cid": 7464, + "name": "Compound_7464", + "mw": 135.21 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)O", + "cid": 7465, + "name": "Compound_7465", + "mw": 136.19 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)Br", + "cid": 7466, + "name": "Compound_7466", + "mw": 199.05 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)Cl", + "cid": 7467, + "name": "Compound_7467", + "mw": 154.6 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N", + "cid": 7468, + "name": "Compound_7468", + "mw": 135.17 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)O", + "cid": 7469, + "name": "Compound_7469", + "mw": 136.15 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)O", + "cid": 7470, + "name": "Compound_7470", + "mw": 136.15 + }, + { + "smiles": "CC1=CC=C(C=C1)N(C)C", + "cid": 7471, + "name": "Compound_7471", + "mw": 135.21 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N", + "cid": 7472, + "name": "Compound_7472", + "mw": 136.2 + }, + { + "smiles": "CC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7473, + "name": "Compound_7473", + "mw": 137.14 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Cl", + "cid": 7474, + "name": "Compound_7474", + "mw": 157.56 + }, + { + "smiles": "C1=CC(=CC=C1N)[N+](=O)[O-]", + "cid": 7475, + "name": "Compound_7475", + "mw": 138.13 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OC", + "cid": 7476, + "name": "Compound_7476", + "mw": 150.18 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)Cl", + "cid": 7477, + "name": "Compound_7477", + "mw": 170.59 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)O", + "cid": 7478, + "name": "Compound_7478", + "mw": 152.15 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=O", + "cid": 7479, + "name": "Compound_7479", + "mw": 149.19 + }, + { + "smiles": "CCC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7480, + "name": "Compound_7480", + "mw": 151.16 + }, + { + "smiles": "C=CC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7481, + "name": "Compound_7481", + "mw": 149.15 + }, + { + "smiles": "C1=CC(=CC=C1CCl)[N+](=O)[O-]", + "cid": 7482, + "name": "Compound_7482", + "mw": 171.58 + }, + { + "smiles": "CNC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7483, + "name": "Compound_7483", + "mw": 152.15 + }, + { + "smiles": "COC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7485, + "name": "Compound_7485", + "mw": 153.14 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(C)C", + "cid": 7486, + "name": "Compound_7486", + "mw": 162.28 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7487, + "name": "Compound_7487", + "mw": 165.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)Cl)C(=O)Cl", + "cid": 7488, + "name": "Compound_7488", + "mw": 203.02 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)C(=O)O", + "cid": 7489, + "name": "Compound_7489", + "mw": 166.13 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N(C)C", + "cid": 7490, + "name": "Compound_7490", + "mw": 164.25 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7491, + "name": "Compound_7491", + "mw": 166.18 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 7492, + "name": "Compound_7492", + "mw": 168.11 + }, + { + "smiles": "C1=CC(=NC=C1C(=O)O)C(=O)O", + "cid": 7493, + "name": "Compound_7493", + "mw": 167.12 + }, + { + "smiles": "C1=CC(=CC=C1CCO)[N+](=O)[O-]", + "cid": 7494, + "name": "Compound_7494", + "mw": 167.16 + }, + { + "smiles": "CCOC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7495, + "name": "Compound_7495", + "mw": 167.16 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SSC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 7496, + "name": "Compound_7496", + "mw": 308.34 + }, + { + "smiles": "CCN(CC)CCO", + "cid": 7497, + "name": "Compound_7497", + "mw": 117.19 + }, + { + "smiles": "C1=CC=C(C=C1)CBr", + "cid": 7498, + "name": "Compound_7498", + "mw": 171.04 + }, + { + "smiles": "C=CC1CCC=CC1", + "cid": 7499, + "name": "Compound_7499", + "mw": 108.18 + }, + { + "smiles": "CCC1=CC=CC=C1", + "cid": 7500, + "name": "Compound_7500", + "mw": 106.17 + }, + { + "smiles": "C=CC1=CC=CC=C1", + "cid": 7501, + "name": "Compound_7501", + "mw": 104.15 + }, + { + "smiles": "C=CC1=CC=NC=C1", + "cid": 7502, + "name": "Compound_7502", + "mw": 105.14 + }, + { + "smiles": "C1=CC=C(C=C1)CCl", + "cid": 7503, + "name": "Compound_7503", + "mw": 126.59 + }, + { + "smiles": "C1=CC=C(C=C1)CN", + "cid": 7504, + "name": "Compound_7504", + "mw": 107.16 + }, + { + "smiles": "C1=CC=C(C=C1)C#N", + "cid": 7505, + "name": "Compound_7505", + "mw": 103.12 + }, + { + "smiles": "C1=CN=CC=C1C#N", + "cid": 7506, + "name": "Compound_7506", + "mw": 104.11 + }, + { + "smiles": "C1CCC(CC1)CO", + "cid": 7507, + "name": "Compound_7507", + "mw": 114.19 + }, + { + "smiles": "C1CC(CC=C1)C=O", + "cid": 7508, + "name": "Compound_7508", + "mw": 110.16 + }, + { + "smiles": "C1=CC=C(C=C1)CS", + "cid": 7509, + "name": "Compound_7509", + "mw": 124.21 + }, + { + "smiles": "C1=CC(=CN=C1)CO", + "cid": 7510, + "name": "Compound_7510", + "mw": 109.13 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg]Cl", + "cid": 7511, + "name": "Compound_7511", + "mw": 313.15 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg].O", + "cid": 7512, + "name": "Compound_7512", + "mw": 295.71 + }, + { + "smiles": "C1=CC=[C-]C=C1.[Mg+2].[Cl-]", + "cid": 7513, + "name": "Compound_7513", + "mw": 136.86 + }, + { + "smiles": "CNC1CCCCC1", + "cid": 7514, + "name": "Compound_7514", + "mw": 113.2 + }, + { + "smiles": "CNC1=CC=CC=C1", + "cid": 7515, + "name": "Compound_7515", + "mw": 107.16 + }, + { + "smiles": "C1=CC=C(C=C1)NN", + "cid": 7516, + "name": "Compound_7516", + "mw": 108.14 + }, + { + "smiles": "C1CCC(=NO)CC1", + "cid": 7517, + "name": "Compound_7517", + "mw": 113.16 + }, + { + "smiles": "C1=CC=C(C=C1)NO", + "cid": 7518, + "name": "Compound_7518", + "mw": 109.13 + }, + { + "smiles": "COC1=CC=CC=C1", + "cid": 7519, + "name": "Compound_7519", + "mw": 108.14 + }, + { + "smiles": "CSC1=CC=CC=C1", + "cid": 7520, + "name": "Compound_7520", + "mw": 124.21 + }, + { + "smiles": "C=CC1=CC=CC=N1", + "cid": 7521, + "name": "Compound_7521", + "mw": 105.14 + }, + { + "smiles": "C1=CC=NC(=C1)C#N", + "cid": 7522, + "name": "Compound_7522", + "mw": 104.11 + }, + { + "smiles": "CCC1=CC=CC=N1", + "cid": 7523, + "name": "Compound_7523", + "mw": 107.16 + }, + { + "smiles": "C1CCOC(C1)CO", + "cid": 7524, + "name": "Compound_7524", + "mw": 116.16 + }, + { + "smiles": "CCN1CCOCC1", + "cid": 7525, + "name": "Compound_7525", + "mw": 115.18 + }, + { + "smiles": "C1CCN(CC1)N=O", + "cid": 7526, + "name": "Compound_7526", + "mw": 114.15 + }, + { + "smiles": "C1CN2CCC1CC2", + "cid": 7527, + "name": "Compound_7527", + "mw": 111.19 + }, + { + "smiles": "CC1(OCC(O1)CO)C", + "cid": 7528, + "name": "Compound_7528", + "mw": 132.16 + }, + { + "smiles": "CC1=CC(=CC=C1)C=C", + "cid": 7529, + "name": "Compound_7529", + "mw": 118.18 + }, + { + "smiles": "CC1=CC(=CC=C1)OC", + "cid": 7530, + "name": "Compound_7530", + "mw": 122.17 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)O", + "cid": 7531, + "name": "Compound_7531", + "mw": 150.22 + }, + { + "smiles": "C1=CC=C(C=C1)CS(=O)(=O)O", + "cid": 7532, + "name": "Compound_7532", + "mw": 172.2 + }, + { + "smiles": "C1CCC(CC1)NS(=O)(=O)O", + "cid": 7533, + "name": "Compound_7533", + "mw": 179.24 + }, + { + "smiles": "CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O", + "cid": 7534, + "name": "Compound_7534", + "mw": 291.39 + }, + { + "smiles": "CCCCCCCCCCCCNC(=O)C[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 7535, + "name": "Compound_7535", + "mw": 397.05 + }, + { + "smiles": "CC(C)[CH2-].CC(C)[CH2-].CC(C)[CH2-].[Al+3]", + "cid": 7537, + "name": "Compound_7537", + "mw": 198.33 + }, + { + "smiles": "B(OC(C)CN)(OC(C)CN)OC(C)CN", + "cid": 7538, + "name": "Compound_7538", + "mw": 233.12 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 7539, + "name": "Compound_7539", + "mw": 287.37 + }, + { + "smiles": "C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 7540, + "name": "Compound_7540", + "mw": 310.29 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 7541, + "name": "Compound_7541", + "mw": 275.53 + }, + { + "smiles": "CC(C(=O)O)OC1=CC(=CC=C1)Cl", + "cid": 7542, + "name": "Compound_7542", + "mw": 200.62 + }, + { + "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N", + "cid": 7543, + "name": "Compound_7543", + "mw": 267.16 + }, + { + "smiles": "COC1=CC=CC(=C1)NC2=CC=CC=C2", + "cid": 7544, + "name": "Compound_7544", + "mw": 199.25 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)Cl", + "cid": 7545, + "name": "Compound_7545", + "mw": 203.67 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)O", + "cid": 7546, + "name": "Compound_7546", + "mw": 185.23 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 7547, + "name": "Compound_7547", + "mw": 315.59 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=CC(=C2)C(F)(F)F", + "cid": 7548, + "name": "Compound_7548", + "mw": 237.22 + }, + { + "smiles": "C1N2CN(CN1CN(C2)N=O)N=O", + "cid": 7549, + "name": "Compound_7549", + "mw": 186.18 + }, + { + "smiles": "C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]", + "cid": 7550, + "name": "Compound_7550", + "mw": 261.12 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl", + "cid": 7551, + "name": "Compound_7551", + "mw": 258.1 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=NCCN2", + "cid": 7552, + "name": "Compound_7552", + "mw": 250.3 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCO)CCO", + "cid": 7553, + "name": "Compound_7553", + "mw": 195.26 + }, + { + "smiles": "CCCC(CC(OCC)OCC)OCC", + "cid": 7554, + "name": "Compound_7554", + "mw": 218.34 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C", + "cid": 7555, + "name": "Compound_7555", + "mw": 249.27 + }, + { + "smiles": "C1=C(C(=O)C(=CC1=NCl)Cl)Cl", + "cid": 7556, + "name": "Compound_7556", + "mw": 210.45 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C=O", + "cid": 7557, + "name": "Compound_7557", + "mw": 146.19 + }, + { + "smiles": "CC(CC1CCCCC1)NC", + "cid": 7558, + "name": "Compound_7558", + "mw": 155.29 + }, + { + "smiles": "COC(=O)CC1=CC=CC=C1", + "cid": 7559, + "name": "Compound_7559", + "mw": 150.18 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=CC=C1", + "cid": 7560, + "name": "Compound_7560", + "mw": 164.21 + }, + { + "smiles": "CC(=C)C(=O)OC1CCCCC1", + "cid": 7561, + "name": "Compound_7561", + "mw": 168.24 + }, + { + "smiles": "C1COC(O1)CC2=CC=CC=C2", + "cid": 7562, + "name": "Compound_7562", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)O", + "cid": 7563, + "name": "Compound_7563", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N", + "cid": 7564, + "name": "Compound_7564", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Br", + "cid": 7565, + "name": "Compound_7565", + "mw": 249.11 + }, + { + "smiles": "C1=CC(=CC=C1N)SC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 7566, + "name": "Compound_7566", + "mw": 246.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C", + "cid": 7567, + "name": "Compound_7567", + "mw": 254.38 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 7568, + "name": "Compound_7568", + "mw": 260.2 + }, + { + "smiles": "CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(C=C2)CCCCCCCC", + "cid": 7569, + "name": "Compound_7569", + "mw": 393.66 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O", + "cid": 7570, + "name": "Compound_7570", + "mw": 250.26 + }, + { + "smiles": "COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC", + "cid": 7571, + "name": "Compound_7571", + "mw": 229.28 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)N", + "cid": 7572, + "name": "Compound_7572", + "mw": 227.26 + }, + { + "smiles": "CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 7573, + "name": "Compound_7573", + "mw": 226.32 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 7574, + "name": "Compound_7574", + "mw": 227.31 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3", + "cid": 7575, + "name": "Compound_7575", + "mw": 273.34 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl", + "cid": 7576, + "name": "Compound_7576", + "mw": 237.13 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N)N", + "cid": 7577, + "name": "Compound_7577", + "mw": 198.27 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl", + "cid": 7578, + "name": "Compound_7578", + "mw": 219.67 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)N", + "cid": 7579, + "name": "Compound_7579", + "mw": 200.24 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2", + "cid": 7580, + "name": "Compound_7580", + "mw": 168.24 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC=N2", + "cid": 7581, + "name": "Compound_7581", + "mw": 169.23 + }, + { + "smiles": "C1CCC(CC1)NC2CCCCC2", + "cid": 7582, + "name": "Compound_7582", + "mw": 181.32 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 7583, + "name": "Compound_7583", + "mw": 170.21 + }, + { + "smiles": "CCCCCC(=CC1=CC=CC=C1)CO", + "cid": 7584, + "name": "Compound_7584", + "mw": 204.31 + }, + { + "smiles": "CCCCCCC(=CC1=CC=CC=C1)C=O", + "cid": 7585, + "name": "Compound_7585", + "mw": 216.32 + }, + { + "smiles": "C1C(O1)COC2=CC(=CC=C2)OCC3CO3", + "cid": 7586, + "name": "Compound_7586", + "mw": 222.24 + }, + { + "smiles": "CC(=O)CC(=O)NC1=CC=C(C=C1)Cl", + "cid": 7587, + "name": "Compound_7587", + "mw": 211.65 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)C", + "cid": 7588, + "name": "Compound_7588", + "mw": 298.39 + }, + { + "smiles": "CCC(C)NC1=CC=C(C=C1)NC(C)CC", + "cid": 7589, + "name": "Compound_7589", + "mw": 220.36 + }, + { + "smiles": "CCOC(=O)CC1=CC=CC=C1", + "cid": 7590, + "name": "Compound_7590", + "mw": 164.2 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1", + "cid": 7591, + "name": "Compound_7591", + "mw": 165.19 + }, + { + "smiles": "CC(=O)CC(=O)NC1=CC=CC=C1", + "cid": 7592, + "name": "Compound_7592", + "mw": 177.2 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2", + "cid": 7593, + "name": "Compound_7593", + "mw": 210.28 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N", + "cid": 7594, + "name": "Compound_7594", + "mw": 211.27 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2", + "cid": 7595, + "name": "Compound_7595", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2", + "cid": 7597, + "name": "Compound_7597", + "mw": 214.22 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CCC(=O)O", + "cid": 7598, + "name": "Compound_7598", + "mw": 193.2 + }, + { + "smiles": "COC1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2", + "cid": 7599, + "name": "Compound_7599", + "mw": 256.3 + }, + { + "smiles": "CC(C)CCOC(=O)CC1=CC=CC=C1", + "cid": 7600, + "name": "Compound_7600", + "mw": 206.28 + }, + { + "smiles": "C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2", + "cid": 7601, + "name": "Compound_7601", + "mw": 240.3 + }, + { + "smiles": "CCC1=CC(=CC(=C1)CC)CC", + "cid": 7602, + "name": "Compound_7602", + "mw": 162.28 + }, + { + "smiles": "CCNC1=CC=CC(=C1)C", + "cid": 7603, + "name": "Compound_7603", + "mw": 135.21 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)N", + "cid": 7604, + "name": "Compound_7604", + "mw": 150.18 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC(=C(C=C1)Cl)Cl.[Cl-]", + "cid": 7605, + "name": "Compound_7605", + "mw": 408.88 + }, + { + "smiles": "C1=CC(=C(C=C1N=C=O)Cl)Cl", + "cid": 7607, + "name": "Compound_7607", + "mw": 188.01 + }, + { + "smiles": "CC(CC1CCCC1)NC", + "cid": 7608, + "name": "Compound_7608", + "mw": 141.26 + }, + { + "smiles": "C1=CC(=C(C=C1CCl)Cl)Cl", + "cid": 7609, + "name": "Compound_7609", + "mw": 195.48 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC)N", + "cid": 7610, + "name": "Compound_7610", + "mw": 137.18 + }, + { + "smiles": "[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]", + "cid": 7611, + "name": "Compound_7611", + "mw": 186.03 + }, + { + "smiles": "C1C=CC=C1", + "cid": 7612, + "name": "Compound_7612", + "mw": 66.1 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)N", + "cid": 7613, + "name": "Compound_7613", + "mw": 153.18 + }, + { + "smiles": "CC(C)CC(CC=C(C)C)OCC=O", + "cid": 7614, + "name": "Compound_7614", + "mw": 198.31 + }, + { + "smiles": "CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O", + "cid": 7615, + "name": "Compound_7615", + "mw": 292.42 + }, + { + "smiles": "CCCN(CCC)CCC", + "cid": 7616, + "name": "Compound_7616", + "mw": 143.27 + }, + { + "smiles": "C=CCN(CC=C)CC=C", + "cid": 7617, + "name": "Compound_7617", + "mw": 137.23 + }, + { + "smiles": "C(CO)N(CCO)CCO", + "cid": 7618, + "name": "Compound_7618", + "mw": 149.19 + }, + { + "smiles": "C1COCCN1SC2=NC3=CC=CC=C3S2", + "cid": 7619, + "name": "Compound_7619", + "mw": 252.36 + }, + { + "smiles": "CCCCN(CCO)CCO", + "cid": 7620, + "name": "Compound_7620", + "mw": 161.24 + }, + { + "smiles": "CCCCN(CCCC)CCO", + "cid": 7621, + "name": "Compound_7621", + "mw": 173.3 + }, + { + "smiles": "CCCCN(CCCC)CCCC", + "cid": 7622, + "name": "Compound_7622", + "mw": 185.35 + }, + { + "smiles": "CCCCOP(OCCCC)OCCCC", + "cid": 7623, + "name": "Compound_7623", + "mw": 250.32 + }, + { + "smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC", + "cid": 7624, + "name": "Compound_7624", + "mw": 522.0 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)N", + "cid": 7625, + "name": "Compound_7625", + "mw": 149.19 + }, + { + "smiles": "C1=CC=C(C=C1)C=C[N+](=O)[O-]", + "cid": 7626, + "name": "Compound_7626", + "mw": 149.15 + }, + { + "smiles": "B(O)(O)[O-].C1=CC=C(C=C1)[Hg+]", + "cid": 7627, + "name": "Compound_7627", + "mw": 338.52 + }, + { + "smiles": "CC(CNC1CCCCC1)O", + "cid": 7630, + "name": "Compound_7630", 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"C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)O", + "cid": 7640, + "name": "Compound_7640", + "mw": 213.24 + }, + { + "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC", + "cid": 7641, + "name": "Compound_7641", + "mw": 370.57 + }, + { + "smiles": "CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC", + "cid": 7642, + "name": "Compound_7642", + "mw": 412.66 + }, + { + "smiles": "COC(=O)CCC1=CC=CC=C1", + "cid": 7643, + "name": "Compound_7643", + "mw": 164.2 + }, + { + "smiles": "COC(=O)C=CC1=CC=CC=C1", + "cid": 7644, + "name": "Compound_7644", + "mw": 162.19 + }, + { + "smiles": "CCC(=O)O.C1=CC=C(C=C1)[Hg]", + "cid": 7645, + "name": "Compound_7645", + "mw": 351.77 + }, + { + "smiles": "CC(C)C(=O)OCC1=CC=CC=C1", + "cid": 7646, + "name": "Compound_7646", + "mw": 178.23 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2=CC=CC=C2", + "cid": 7647, + "name": "Compound_7647", + "mw": 182.27 + }, + { + "smiles": "C1COCCN1SSN2CCOCC2", + "cid": 7648, + "name": "Compound_7648", + "mw": 236.36 + }, + { + "smiles": "CCOC(=O)C=CC1=CC=CC=C1", + "cid": 7649, + "name": "Compound_7649", + "mw": 176.22 + }, + { + "smiles": "CCCC(=O)OCC1=CC=CC=C1", + "cid": 7650, + "name": "Compound_7650", + "mw": 178.23 + }, + { + "smiles": "CC(C)CC(=O)OCC1=CC=CC=C1", + "cid": 7651, + "name": "Compound_7651", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", + "cid": 7652, + "name": "Compound_7652", + "mw": 238.29 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2", + "cid": 7653, + "name": "Compound_7653", + "mw": 298.34 + }, + { + "smiles": "CC(=O)OCCC1=CC=CC=C1", + "cid": 7654, + "name": "Compound_7654", + "mw": 164.2 + }, + { + "smiles": "CC(C)C(=O)OCCC1=CC=CC=C1", + "cid": 7655, + "name": "Compound_7655", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C(C=C1)CNCC2=CC=CC=C2", + "cid": 7656, + "name": "Compound_7656", + "mw": 197.28 + }, + { + "smiles": "C1=CC=C(C=C1)COCC2=CC=CC=C2", + "cid": 7657, + "name": "Compound_7657", + "mw": 198.27 + }, + { + "smiles": "CCCC(=O)OCCC1=CC=CC=C1", + "cid": 7658, + "name": "Compound_7658", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2", + "cid": 7659, + "name": "Compound_7659", + "mw": 252.31 + }, + { + "smiles": "CC(=O)OCC=CC1=CC=CC=C1", + "cid": 7660, + "name": "Compound_7660", + "mw": 176.22 + }, + { + "smiles": "CCC(=O)OCC=CC1=CC=CC=C1", + "cid": 7661, + "name": "Compound_7661", + "mw": 190.24 + }, + { + "smiles": "CC(C)C(=O)OCCCC1=CC=CC=C1", + "cid": 7662, + "name": "Compound_7662", + "mw": 206.28 + }, + { + "smiles": "CC(C)C(=O)OCC=CC1=CC=CC=C1", + "cid": 7663, + "name": "Compound_7663", + "mw": 204.27 + }, + { + "smiles": "CCCC(=O)OCC=CC1=CC=CC=C1", + "cid": 7664, + "name": "Compound_7664", + "mw": 204.27 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)O", + "cid": 7665, + "name": "Compound_7665", + "mw": 165.24 + }, + { + "smiles": "C1=CC=C(C=C1)CCBr", + "cid": 7666, + "name": "Compound_7666", + "mw": 185.06 + }, + { + "smiles": "C1=CC=C(C=C1)C=CBr", + "cid": 7667, + "name": "Compound_7667", + "mw": 183.05 + }, + { + "smiles": "CCCC1=CC=CC=C1", + "cid": 7668, + "name": "Compound_7668", + "mw": 120.19 + }, + { + "smiles": "CNCC1=CC=CC=C1", + "cid": 7669, + "name": "Compound_7669", + "mw": 121.18 + }, + { + "smiles": "CCNC1=CC=CC=C1", + "cid": 7670, + "name": "Compound_7670", + "mw": 121.18 + }, + { + "smiles": "C1=CC=C(C=C1)NC=O", + "cid": 7671, + "name": "Compound_7671", + "mw": 121.14 + }, + { + "smiles": "C1=CC=C(C=C1)N=C=O", + "cid": 7672, + "name": "Compound_7672", + "mw": 119.12 + }, + { + "smiles": "C1=CC=C(C=C1)N=C=S", + "cid": 7673, + "name": "Compound_7673", + "mw": 135.19 + }, + { + "smiles": "CCOC1=CC=CC=C1", + "cid": 7674, + "name": "Compound_7674", + "mw": 122.17 + }, + { + "smiles": "C1=CC=NC(=C1)CCO", + "cid": 7675, + "name": "Compound_7675", + "mw": 123.15 + }, + { + "smiles": "CCOC1CCC=CO1", + "cid": 7676, + "name": "Compound_7676", + "mw": 128.17 + }, + { + "smiles": "C1CN(CCN1)CCO", + "cid": 7677, + "name": "Compound_7677", + "mw": 130.19 + }, + { + "smiles": "CC(=O)CC1=CC=CC=C1", + "cid": 7678, + "name": "Compound_7678", + "mw": 134.18 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)Cl", + "cid": 7679, + "name": "Compound_7679", + "mw": 154.6 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)N", + "cid": 7680, + "name": "Compound_7680", + "mw": 135.17 + }, + { + "smiles": "CN(C)CC1=CC=CC=C1", + "cid": 7681, + "name": "Compound_7681", + "mw": 135.21 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)Br", + "cid": 7683, + "name": "Compound_7683", + "mw": 214.06 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)C", + "cid": 7684, + "name": "Compound_7684", + "mw": 149.19 + }, + { + "smiles": "CC1=CC=C(C=C1)OC(=O)C(C)C", + "cid": 7685, + "name": "Compound_7685", + "mw": 178.23 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]", + "cid": 7686, + "name": "Compound_7686", + "mw": 210.14 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(C)CC=O", + "cid": 7687, + "name": "Compound_7687", + "mw": 190.29 + }, + { + "smiles": "CCCCCCC(C)NC1=CC=C(C=C1)NC(C)CCCCCC", + "cid": 7688, + "name": "Compound_7688", + "mw": 332.58 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O", + "cid": 7689, + "name": "Compound_7689", + "mw": 375.6 + }, + { + "smiles": "COC1=CC=C(C=C1)CC(=O)O", + "cid": 7690, + "name": "Compound_7690", + "mw": 166.18 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7691, + "name": "Compound_7691", + "mw": 180.16 + }, + { + "smiles": "C1=CC(=CC=C1N=C=O)Cl", + "cid": 7693, + "name": "Compound_7693", + "mw": 153.57 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)N", + "cid": 7694, + "name": "Compound_7694", + "mw": 149.24 + }, + { + "smiles": "CC(=O)OCC1=CC=C(C=C1)OC", + "cid": 7695, + "name": "Compound_7695", + "mw": 180.2 + }, + { + "smiles": "CCOCCOC(=O)C=CC1=CC=C(C=C1)OC", + "cid": 7696, + "name": "Compound_7696", + "mw": 250.29 + }, + { + "smiles": "C1=CC(=CC=C1OCC(CO)O)Cl", + "cid": 7697, + "name": "Compound_7697", + "mw": 202.64 + }, + { + "smiles": "CC(=O)OCCC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 7698, + "name": "Compound_7698", + "mw": 209.2 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC", + "cid": 7699, + "name": "Compound_7699", + "mw": 603.75 + }, + { + "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCO", + "cid": 7700, + "name": "Compound_7700", + "mw": 264.41 + }, + { + "smiles": "CCCCCCCCCCCCC1=CC=C(C=C1)N", + "cid": 7701, + "name": "Compound_7701", + "mw": 261.45 + }, + { + "smiles": "CCCC1=CC=C(C=C1)OC", + "cid": 7702, + "name": "Compound_7702", + "mw": 150.22 + }, + { + "smiles": "CC=CC1=CC=C(C=C1)OC", + "cid": 7703, + "name": "Compound_7703", + "mw": 148.2 + }, + { + "smiles": "CCCCC1CCC(=O)O1", + "cid": 7704, + "name": "Compound_7704", + "mw": 142.2 + }, + { + "smiles": "CCCCC1=CC=CC=C1", + "cid": 7705, + "name": "Compound_7705", + "mw": 134.22 + }, + { + "smiles": "C1=CC=C(C=C1)CCCCl", + "cid": 7706, + "name": "Compound_7706", + "mw": 154.64 + }, + { + "smiles": "C1=CC=C(C=C1)CCC=O", + "cid": 7707, + "name": "Compound_7707", + "mw": 134.18 + }, + { + "smiles": "C1=CC=C(C=C1)COC=O", + "cid": 7708, + "name": "Compound_7708", + "mw": 136.15 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C1=CC=C(C=C1)[Hg]", + "cid": 7709, + "name": "Compound_7709", + "mw": 560.16 + }, + { + "smiles": "CCCCCC1CCC(=O)O1", + "cid": 7710, + "name": "Compound_7710", + "mw": 156.22 + }, + { + "smiles": "C1=CC=C(C=C1)CCOC=O", + "cid": 7711, + "name": "Compound_7711", + "mw": 150.18 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCOC=O", + "cid": 7712, + "name": "Compound_7712", + "mw": 162.19 + }, + { + "smiles": "C1=CC=C(C=C1)OCCOC2=CC=CC=C2", + "cid": 7713, + "name": "Compound_7713", + "mw": 214.26 + }, + { + "smiles": "CCCCCCCC1CCC(=O)O1", + "cid": 7714, + "name": "Compound_7714", + "mw": 184.28 + }, + { + "smiles": "C1=CC=C(C=C1)OCCOCCO", + "cid": 7715, + "name": "Compound_7715", + "mw": 182.22 + }, + { + "smiles": "CCCCCCCCCCC1=CC=CC=C1", + "cid": 7716, + "name": "Compound_7716", + "mw": 218.38 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", + "cid": 7717, + "name": "Compound_7717", + "mw": 283.89 + }, + { + "smiles": "CCCCC(CC)CN", + "cid": 7719, + "name": "Compound_7719", + "mw": 129.25 + }, + { + "smiles": "CCCCC(CC)CO", + "cid": 7720, + "name": "Compound_7720", + "mw": 130.23 + }, + { + "smiles": "CC1=CC=C(C=C1)CBr", + "cid": 7721, + "name": "Compound_7721", + "mw": 185.06 + }, + { + "smiles": "CC1=CC=C(C=C1)CCl", + "cid": 7722, + "name": "Compound_7722", + "mw": 140.61 + }, + { + "smiles": "C1=CC(=CC=C1CCl)Cl", + "cid": 7723, + "name": "Compound_7723", + "mw": 161.03 + }, + { + "smiles": "CC1=CC=C(C=C1)C#N", + "cid": 7724, + "name": "Compound_7724", + "mw": 117.15 + }, + { + "smiles": "CC1=CC=C(C=C1)C=O", + "cid": 7725, + "name": "Compound_7725", + "mw": 120.15 + }, + { + "smiles": "C1=CC(=CC=C1C=O)Cl", + "cid": 7726, + "name": "Compound_7726", + "mw": 140.57 + }, + { + "smiles": "CCC1CCC(NC1)C", + "cid": 7727, + "name": "Compound_7727", + "mw": 127.23 + }, + { + "smiles": "CCC1=CN=C(C=C1)C", + "cid": 7728, + "name": "Compound_7728", + "mw": 121.18 + }, + { + "smiles": "C1=CC(=CC=C1N=O)O", + "cid": 7729, + "name": "Compound_7729", + "mw": 123.11 + }, + { + "smiles": "COC1=CC=C(C=C1)Br", + "cid": 7730, + "name": "Compound_7730", + "mw": 187.04 + }, + { + "smiles": "CC1=CC=C(C=C1)OC", + "cid": 7731, + "name": "Compound_7731", + "mw": 122.17 + }, + { + "smiles": "COC1=CC=C(C=C1)N", + "cid": 7732, + "name": "Compound_7732", + "mw": 123.15 + }, + { + "smiles": "CC(C)COC(=O)CCC1=CC=CO1", + "cid": 7733, + "name": "Compound_7733", + "mw": 196.25 + }, + { + "smiles": "CCC1=CC=C(C=C1)CC", + "cid": 7734, + "name": "Compound_7734", + "mw": 134.22 + }, + { + "smiles": "C1CC(CCC1CO)CO", + "cid": 7735, + "name": "Compound_7735", + "mw": 144.21 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N.Cl", + "cid": 7736, + "name": "Compound_7736", + "mw": 172.66 + }, + { + "smiles": "C1=CC(=CC=C1NO)N=O", + "cid": 7737, + "name": "Compound_7737", + "mw": 138.13 + }, + { + "smiles": "COC1=CC=C(C=C1)CO", + "cid": 7738, + "name": "Compound_7738", + "mw": 138.17 + }, + { + "smiles": "CCN(CC)CCCC(=O)C", + "cid": 7739, + "name": "Compound_7739", + "mw": 157.26 + }, + { + "smiles": "CCN(CC)CC#CCN(CC)CC", + "cid": 7740, + "name": "Compound_7740", + "mw": 196.34 + }, + { + "smiles": "C1=C(NN=C1)CCN", + "cid": 7741, + "name": "Compound_7741", + "mw": 111.15 + }, + { + "smiles": "CCCC1CCC(=O)O1", + "cid": 7742, + "name": "Compound_7742", + "mw": 128.17 + }, + { + "smiles": "CC(CC1CCCC1)N", + "cid": 7743, + "name": "Compound_7743", + "mw": 127.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1", + "cid": 7744, + "name": "Compound_7744", + "mw": 308.55 + }, + { + "smiles": "CCCC(C)CO", + "cid": 7745, + "name": "Compound_7745", + "mw": 102.18 + }, + { + "smiles": "CCCC(C#C)O", + "cid": 7746, + "name": "Compound_7746", + "mw": 98.14 + }, + { + "smiles": "COC(=O)CC#N", + "cid": 7747, + "name": "Compound_7747", + "mw": 99.09 + }, + { + "smiles": "CCOC(=O)CBr", + "cid": 7748, + "name": "Compound_7748", + "mw": 167.0 + }, + { + "smiles": "CCC(=O)OCC", + "cid": 7749, + "name": "Compound_7749", + "mw": 102.13 + }, + { + "smiles": "CCC(=O)OC=C", + "cid": 7750, + "name": "Compound_7750", + "mw": 100.12 + }, + { + "smiles": "CCOC(=O)CCl", + "cid": 7751, + "name": "Compound_7751", + "mw": 122.55 + }, + { + "smiles": "CCOC(=O)NC", + "cid": 7752, + "name": "Compound_7752", + "mw": 103.12 + }, + { + "smiles": "CCC(C)CC(C)N", + "cid": 7753, + "name": "Compound_7753", + "mw": 115.22 + }, + { + "smiles": "CCC(C)CC(=O)C", + "cid": 7754, + "name": "Compound_7754", + "mw": 114.19 + }, + { + "smiles": "CCC(C)CC(=O)O", + "cid": 7755, + "name": "Compound_7755", + "mw": 116.16 + }, + { + "smiles": "CC(C)CC(=NO)C", + "cid": 7756, + "name": "Compound_7756", + "mw": 115.18 + }, + { + "smiles": "CC(=O)CC(=O)OC", + "cid": 7757, + "name": "Compound_7757", + "mw": 116.12 + }, + { + "smiles": "CCC(C)OC(=O)C", + "cid": 7758, + "name": "Compound_7758", + "mw": 116.16 + }, + { + "smiles": "CC(C)OC(=O)CCl", + "cid": 7759, + "name": "Compound_7759", + "mw": 136.58 + }, + { + "smiles": "CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C", + "cid": 7760, + "name": "Compound_7760", + "mw": 284.4 + }, + { + "smiles": "CCOC(=O)CC(=O)OCC", + "cid": 7761, + "name": "Compound_7761", + "mw": 160.17 + }, + { + "smiles": "CCCC(=O)OCC", + "cid": 7762, + "name": "Compound_7762", + "mw": 116.16 + }, + { + "smiles": "CCOC(=O)CC#N", + "cid": 7764, + "name": "Compound_7764", + "mw": 113.12 + }, + { + "smiles": "CCOC(C)OCC", + "cid": 7765, + "name": "Compound_7765", + "mw": 118.18 + }, + { + "smiles": "CCOC(=O)OCC", + "cid": 7766, + "name": "Compound_7766", + "mw": 118.13 + }, + { + "smiles": "CN(CCO)CCO", + "cid": 7767, + "name": "Compound_7767", + "mw": 119.16 + }, + { + "smiles": "C1CCC(=O)NCC1", + "cid": 7768, + "name": "Compound_7768", + "mw": 113.16 + }, + { + "smiles": "CC(C)OC(=O)OOC(=O)OC(C)C", + "cid": 7769, + "name": "Compound_7769", + "mw": 206.19 + }, + { + "smiles": "CCCC(=O)OCCC", + "cid": 7770, + "name": "Compound_7770", + "mw": 130.19 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)C", + "cid": 7771, + "name": "Compound_7771", + "mw": 122.17 + }, + { + "smiles": "CCC(=O)OCCC(C)C", + "cid": 7772, + "name": "Compound_7772", + "mw": 144.21 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC", + "cid": 7773, + "name": "Compound_7773", + "mw": 398.63 + }, + { + "smiles": "CCCCOC(=O)C=CC(=O)OCCCC", + "cid": 7774, + "name": "Compound_7774", + "mw": 228.29 + }, + { + "smiles": "CCCCCC(=O)OCC(C)C", + "cid": 7775, + "name": "Compound_7775", + "mw": 172.27 + }, + { + "smiles": "CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C", + "cid": 7776, + "name": "Compound_7776", + "mw": 300.44 + }, + { + "smiles": "CN(CCCN)CCCN", + "cid": 7777, + "name": "Compound_7777", + "mw": 145.25 + }, + { + "smiles": "CC(CCC=C(C)C)CCOC=O", + "cid": 7778, + "name": "Compound_7778", + "mw": 184.28 + }, + { + "smiles": "CC(=CCCC(=CCOC=O)C)C", + "cid": 7779, + "name": "Compound_7779", + "mw": 182.26 + }, + { + "smiles": "CC(=CCCC(=CCOC(=O)C)C)C", + "cid": 7780, + "name": "Compound_7780", + "mw": 196.29 + }, + { + "smiles": "CCC(=O)OCCC(C)CCCC(=C)C", + "cid": 7781, + "name": "Compound_7781", + "mw": 212.33 + }, + { + "smiles": "CCC(=O)OCC=C(C)CCC=C(C)C", + "cid": 7782, + "name": "Compound_7782", + "mw": 210.32 + }, + { + "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC", + "cid": 7783, + "name": "Compound_7783", + "mw": 426.68 + }, + { + "smiles": "CCCCOC(=O)CCCCC(=O)OCCCC", + "cid": 7784, + "name": "Compound_7784", + "mw": 258.36 + }, + { + "smiles": "CCCCCCCCCCCC1CCC(=O)O1", + "cid": 7785, + "name": "Compound_7785", + "mw": 240.39 + }, + { + "smiles": "CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC", + "cid": 7786, + "name": "Compound_7786", + "mw": 430.63 + }, + { + "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC", + "cid": 7787, + "name": "Compound_7787", + "mw": 458.68 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", + "cid": 7788, + "name": "Compound_7788", + "mw": 372.59 + }, + { + "smiles": "CCCCCCC(CCCCCCCCCCC(=O)O)O", + "cid": 7789, + "name": "Compound_7789", + "mw": 300.48 + }, + { + "smiles": "CCCOC(=O)CCCCC(=O)OCCC", + "cid": 7790, + "name": "Compound_7790", + "mw": 230.3 + }, + { + "smiles": "CCCCC(CC)CNCC(CC)CCCC", + "cid": 7791, + "name": "Compound_7791", + "mw": 241.46 + }, + { + "smiles": "CC(C)CCCC(C)CCO", + "cid": 7792, + "name": "Compound_7792", + "mw": 158.28 + }, + { + "smiles": "C[C@@H](CCC=C(C)C)CCO", + "cid": 7793, + "name": "Compound_7793", + "mw": 156.27 + }, + { + "smiles": "CC(CCC=C(C)C)CC=O", + "cid": 7794, + "name": "Compound_7794", + "mw": 154.25 + }, + { + "smiles": "CCCC(=O)OCCC(C)C", + "cid": 7795, + "name": "Compound_7795", + "mw": 158.24 + }, + { + "smiles": "CCCC(=O)OCC=C(C)CCC=C(C)C", + "cid": 7796, + "name": "Compound_7796", + "mw": 224.34 + }, + { + "smiles": "CCCCCCC(=O)OCC", + "cid": 7797, + "name": "Compound_7797", + "mw": 158.24 + }, + { + "smiles": "CCCC(=O)OC(=O)CCC", + "cid": 7798, + "name": "Compound_7798", + "mw": 158.2 + }, + { + "smiles": "CCCCCCCC(=O)OCC", + "cid": 7799, + "name": "Compound_7799", + "mw": 172.27 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCC", + "cid": 7800, + "name": "Compound_7800", + "mw": 228.38 + }, + { + "smiles": "C1=CC(=O)C=CC1=O.C1=CC(=CC=C1O)O", + "cid": 7801, + "name": "Compound_7801", + "mw": 218.21 + }, + { + "smiles": "CCCCC(=O)CC", + "cid": 7802, + "name": "Compound_7802", + "mw": 114.19 + }, + { + "smiles": "CCCOC(=O)CC", + "cid": 7803, + "name": "Compound_7803", + "mw": 116.16 + }, + { + "smiles": "C1=CC(=CC=C1Br)Br", + "cid": 7804, + "name": "Compound_7804", + "mw": 235.91 + }, + { + "smiles": "CC1=CC=C(C=C1)Br", + "cid": 7805, + "name": "Compound_7805", + "mw": 171.04 + }, + { + "smiles": "C1=CC(=CC=C1Cl)Br", + "cid": 7806, + "name": "Compound_7806", + "mw": 191.45 + }, + { + "smiles": "C1=CC(=CC=C1N)Br", + "cid": 7807, + "name": "Compound_7807", + "mw": 172.02 + }, + { + "smiles": "C1=CC(=CC=C1O)Br", + "cid": 7808, + "name": "Compound_7808", + "mw": 173.01 + }, + { + "smiles": "CC1=CC=C(C=C1)C", + "cid": 7809, + "name": "Compound_7809", + "mw": 106.17 + }, + { + "smiles": "CC1=CC=C(C=C1)Cl", + "cid": 7810, + "name": "Compound_7810", + "mw": 126.59 + }, + { + "smiles": "CC1=CC=C(C=C1)S", + "cid": 7811, + "name": "Compound_7811", + "mw": 124.21 + }, + { + "smiles": "C1=CC(=CC=C1N)Cl", + "cid": 7812, + "name": "Compound_7812", + "mw": 127.57 + }, + { + "smiles": "CC1=CC=C(C=C1)N", + "cid": 7813, + "name": "Compound_7813", + "mw": 107.16 + }, + { + "smiles": "C1=CC(=CC=C1N)N", + "cid": 7814, + "name": "Compound_7814", + "mw": 108.14 + }, + { + "smiles": "C1=CC(=CC=C1S)Cl", + "cid": 7815, + "name": "Compound_7815", + "mw": 144.63 + }, + { + "smiles": "CC1CNC(CN1)C", + "cid": 7816, + "name": "Compound_7816", + "mw": 114.19 + }, + { + "smiles": "C1C(=O)NCC(=O)N1", + "cid": 7817, + "name": "Compound_7817", + "mw": 114.1 + }, + { + "smiles": "CN1CCN(CC1)C", + "cid": 7818, + "name": "Compound_7818", + "mw": 114.19 + }, + { + "smiles": "CC(C)COC(=O)C=C", + "cid": 7819, + "name": "Compound_7819", + "mw": 128.17 + }, + { + "smiles": "COC(=O)CCC(=O)OC", + "cid": 7820, + "name": "Compound_7820", + "mw": 146.14 + }, + { + "smiles": "CCC(CC(C)C)CO", + "cid": 7821, + "name": "Compound_7821", + "mw": 130.23 + }, + { + "smiles": "CCC(C)CC(=O)CC", + "cid": 7822, + "name": "Compound_7822", + "mw": 128.21 + }, + { + "smiles": "C(CCO)CC(CO)O", + "cid": 7823, + "name": "Compound_7823", + "mw": 134.18 + }, + { + "smiles": "CCCCCC(=O)OC", + "cid": 7824, + "name": "Compound_7824", + "mw": 130.19 + }, + { + "smiles": "C=CC(=O)OCCC#N", + "cid": 7825, + "name": "Compound_7825", + "mw": 125.13 + }, + { + "smiles": "CCCCCCC(=O)OC", + "cid": 7826, + "name": "Compound_7826", + "mw": 144.21 + }, + { + "smiles": "CCOCCOC(=O)C=C", + "cid": 7827, + "name": "Compound_7827", + "mw": 144.17 + }, + { + "smiles": "C(COC(=O)Cl)OCCOC(=O)Cl", + "cid": 7828, + "name": "Compound_7828", + "mw": 231.03 + }, + { + "smiles": "COC(=O)CCCCCCCCC(=O)OC", + "cid": 7829, + "name": "Compound_7829", + "mw": 230.3 + }, + { + "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCC", + "cid": 7830, + "name": "Compound_7830", + "mw": 354.58 + }, + { + "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCCCCCC", + "cid": 7831, + "name": "Compound_7831", + "mw": 410.68 + }, + { + "smiles": "C=CC1CCC2C(C1)O2", + "cid": 7832, + "name": "Compound_7832", + "mw": 124.18 + }, + { + "smiles": "C1CC2C(O2)CC1C3CO3", + "cid": 7833, + "name": "Compound_7833", + "mw": 140.18 + }, + { + "smiles": "CCC1CO1", + "cid": 7834, + "name": "Compound_7834", + "mw": 72.11 + }, + { + "smiles": "C1C(O1)CCl", + "cid": 7835, + "name": "Compound_7835", + "mw": 92.53 + }, + { + "smiles": "C=CC(=O)OCC1CO1", + "cid": 7836, + "name": "Compound_7836", + "mw": 128.13 + }, + { + "smiles": "CC(=C)C(=O)OCC1CO1", + "cid": 7837, + "name": "Compound_7837", + "mw": 142.15 + }, + { + "smiles": "C=CCOCC1CO1", + "cid": 7838, + "name": "Compound_7838", + "mw": 114.14 + }, + { + "smiles": "C(CBr)Br", + "cid": 7839, + "name": "Compound_7839", + "mw": 187.86 + }, + { + "smiles": "CCCBr", + "cid": 7840, + "name": "Compound_7840", + "mw": 122.99 + }, + { + "smiles": "C=CCBr", + "cid": 7841, + "name": "Compound_7841", + "mw": 120.98 + }, + { + "smiles": "C#CCBr", + "cid": 7842, + "name": "Compound_7842", + "mw": 118.96 + }, + { + "smiles": "CCCC", + "cid": 7843, + "name": "Compound_7843", + "mw": 58.12 + }, + { + "smiles": "CCC=C", + "cid": 7844, + "name": "Compound_7844", + "mw": 56.11 + }, + { + "smiles": "C=CC=C", + "cid": 7845, + "name": "Compound_7845", + "mw": 54.09 + }, + { + "smiles": "CCC#C", + "cid": 7846, + "name": "Compound_7846", + "mw": 54.09 + }, + { + "smiles": "C=CC=O", + "cid": 7847, + "name": "Compound_7847", + "mw": 56.06 + }, + { + "smiles": "CCCS", + "cid": 7848, + "name": "Compound_7848", + "mw": 76.16 + }, + { + "smiles": "C(CBr)Cl", + "cid": 7849, + "name": "Compound_7849", + "mw": 143.41 + }, + { + "smiles": "C=CCCl", + "cid": 7850, + "name": "Compound_7850", + "mw": 76.53 + }, + { + "smiles": "C(CBr)N", + "cid": 7851, + "name": "Compound_7851", + "mw": 123.98 + }, + { + "smiles": "CCCN", + "cid": 7852, + "name": "Compound_7852", + "mw": 59.11 + }, + { + "smiles": "C=CCN", + "cid": 7853, + "name": "Compound_7853", + "mw": 57.1 + }, + { + "smiles": "CCC#N", + "cid": 7854, + "name": "Compound_7854", + "mw": 55.08 + }, + { + "smiles": "C=CC#N", + "cid": 7855, + "name": "Compound_7855", + "mw": 53.06 + }, + { + "smiles": "C(C#N)Cl", + "cid": 7856, + "name": "Compound_7856", + "mw": 75.5 + }, + { + "smiles": "C(C#N)O", + "cid": 7857, + "name": "Compound_7857", + "mw": 57.05 + }, + { + "smiles": "C=CCO", + "cid": 7858, + "name": "Compound_7858", + "mw": 58.08 + }, + { + "smiles": "C#CCO", + "cid": 7859, + "name": "Compound_7859", + "mw": 56.06 + }, + { + "smiles": "C(=O)C=O", + "cid": 7860, + "name": "Compound_7860", + "mw": 58.04 + }, + { + "smiles": "COC=C", + "cid": 7861, + "name": "Compound_7861", + "mw": 58.08 + }, + { + "smiles": "CC[Hg]Cl", + "cid": 7862, + "name": "Compound_7862", + "mw": 265.11 + }, + { + "smiles": "CC=NO", + "cid": 7863, + "name": "Compound_7863", + "mw": 59.07 + }, + { + "smiles": "COCCl", + "cid": 7864, + "name": "Compound_7864", + "mw": 80.51 + }, + { + "smiles": "COC=O", + "cid": 7865, + "name": "Compound_7865", + "mw": 60.05 + }, + { + "smiles": "C(CS(=O)(=O)O)O", + "cid": 7866, + "name": "Compound_7866", + "mw": 126.13 + }, + { + "smiles": "C=CC[Si](Cl)(Cl)Cl", + "cid": 7867, + "name": "Compound_7867", + "mw": 175.52 + }, + { + "smiles": "CC(=C)CC(C)(C)C", + "cid": 7868, + "name": "Compound_7868", + "mw": 112.22 + }, + { + "smiles": "CC(=CC(C)(C)C)C", + "cid": 7869, + "name": "Compound_7869", + "mw": 112.22 + }, + { + "smiles": "CC(CC(C)(C)O)O", + "cid": 7870, + "name": "Compound_7870", + "mw": 118.18 + }, + { + "smiles": "CC(C)OP(=O)(C)F", + "cid": 7871, + "name": "Compound_7871", + "mw": 140.09 + }, + { + "smiles": "CC(C)(C)SC(C)(C)C", + "cid": 7872, + "name": "Compound_7872", + "mw": 146.3 + }, + { + "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OCC", + "cid": 7873, + "name": "Compound_7873", + "mw": 290.19 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", + "cid": 7874, + "name": "Compound_7874", + "mw": 519.09 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "cid": 7875, + "name": "Compound_7875", + "mw": 459.0 + }, + { + "smiles": "CC(C)OP(=S)(OC(C)C)S", + "cid": 7876, + "name": "Compound_7876", + "mw": 214.29 + }, + { + "smiles": "CC(C)(C)NC(=O)C=C", + "cid": 7877, + "name": "Compound_7877", + "mw": 127.19 + }, + { + "smiles": "C1CS(=O)(=O)CCO1", + "cid": 7878, + "name": "Compound_7878", + "mw": 136.17 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]", + "cid": 7879, + "name": "Compound_7879", + "mw": 586.52 + }, + { + "smiles": "CCCCOP(=O)(O)OCCCC", + "cid": 7881, + "name": "Compound_7881", + "mw": 210.21 + }, + { + "smiles": "CNCCS(=O)(=O)O", + "cid": 7882, + "name": "Compound_7882", + "mw": 139.18 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)OC(=O)N", + "cid": 7883, + "name": "Compound_7883", + "mw": 192.43 + }, + { + "smiles": "CC(=O)CC(C)(C)OC", + "cid": 7884, + "name": "Compound_7884", + "mw": 130.19 + }, + { + "smiles": "CCCCC[Si](Cl)(Cl)Cl", + "cid": 7885, + "name": "Compound_7885", + "mw": 205.59 + }, + { + "smiles": "C[N+](C)(C)CCOP(=O)(O)O.[Cl-]", + "cid": 7886, + "name": "Compound_7886", + "mw": 219.6 + }, + { + "smiles": "CC(C)CCCC(C)C(CO)O", + "cid": 7887, + "name": "Compound_7887", + "mw": 174.28 + }, + { + "smiles": "CC(CCCC(C)(C)O)CC=O", + "cid": 7888, + "name": "Compound_7888", + "mw": 172.27 + }, + { + "smiles": "CC(CCBr)Br", + "cid": 7889, + "name": "Compound_7889", + "mw": 215.92 + }, + { + "smiles": "CCCC(C)Br", + "cid": 7890, + "name": "Compound_7890", + "mw": 151.05 + }, + { + "smiles": "CC(C)CCBr", + "cid": 7891, + "name": "Compound_7891", + "mw": 151.05 + }, + { + "smiles": "CCCC(C)C", + "cid": 7892, + "name": "Compound_7892", + "mw": 86.18 + }, + { + "smiles": "CC(C)CCCl", + "cid": 7893, + "name": "Compound_7893", + "mw": 106.6 + }, + { + "smiles": "CC(C)CCN", + "cid": 7894, + "name": "Compound_7894", + "mw": 87.17 + }, + { + "smiles": "CCCC(=O)C", + "cid": 7895, + "name": "Compound_7895", + "mw": 86.13 + }, + { + "smiles": "CC(CCO)O", + "cid": 7896, + "name": "Compound_7896", + "mw": 90.12 + }, + { + "smiles": "CC(CC=O)O", + "cid": 7897, + "name": "Compound_7897", + "mw": 88.11 + }, + { + "smiles": "C(C#N)C(=O)N", + "cid": 7898, + "name": "Compound_7898", + "mw": 84.08 + }, + { + "smiles": "C(CCl)C(=O)O", + "cid": 7899, + "name": "Compound_7899", + "mw": 108.52 + }, + { + "smiles": "CC(COC)O", + "cid": 7900, + "name": "Compound_7900", + "mw": 90.12 + }, + { + "smiles": "CN(C)CCCl", + "cid": 7901, + "name": "Compound_7901", + "mw": 107.58 + }, + { + "smiles": "CN(C)CCO", + "cid": 7902, + "name": "Compound_7902", + "mw": 89.14 + }, + { + "smiles": "CCC[N+](=O)[O-]", + "cid": 7903, + "name": "Compound_7903", + "mw": 89.09 + }, + { + "smiles": "CC(=O)OC=C", + "cid": 7904, + "name": "Compound_7904", + "mw": 86.09 + }, + { + "smiles": "CC(=O)O.C[Hg]", + "cid": 7905, + "name": "Compound_7905", + "mw": 275.68 + }, + { + "smiles": "CC(C)CC(C)C", + "cid": 7907, + "name": "Compound_7907", + "mw": 100.2 + }, + { + "smiles": "CC(C)CC(C)N", + "cid": 7908, + "name": "Compound_7908", + "mw": 101.19 + }, + { + "smiles": "CC(C)CC(=O)C", + "cid": 7909, + "name": "Compound_7909", + "mw": 100.16 + }, + { + "smiles": "CC(C)CC(C)O", + "cid": 7910, + "name": "Compound_7910", + "mw": 102.18 + }, + { + "smiles": "C(C(=O)N)C(=O)N", + "cid": 7911, + "name": "Compound_7911", + "mw": 102.09 + }, + { + "smiles": "CC(C)NC(C)C", + "cid": 7912, + "name": "Compound_7912", + "mw": 101.19 + }, + { + "smiles": "C(=O)(N)NC(=O)N", + "cid": 7913, + "name": "Compound_7913", + "mw": 103.08 + }, + { + "smiles": "CC(C)OC(C)C", + "cid": 7914, + "name": "Compound_7914", + "mw": 102.18 + }, + { + "smiles": "CC(C)OC(=O)C", + "cid": 7915, + "name": "Compound_7915", + "mw": 102.13 + }, + { + "smiles": "CC(=C)OC(=O)C", + "cid": 7916, + "name": "Compound_7916", + "mw": 100.12 + }, + { + "smiles": "CC(C)OC(=O)Cl", + "cid": 7917, + "name": "Compound_7917", + "mw": 122.55 + }, + { + "smiles": "CC(=O)OC(=O)C", + "cid": 7918, + "name": "Compound_7918", + "mw": 102.09 + }, + { + "smiles": "CC(C)OC(=S)S", + "cid": 7919, + "name": "Compound_7919", + "mw": 136.24 + }, + { + "smiles": "CC1=NNC(=O)C1", + "cid": 7920, + "name": "Compound_7920", + "mw": 98.1 + }, + { + "smiles": "CC1CCC(=O)O1", + "cid": 7921, + "name": "Compound_7921", + "mw": 100.12 + }, + { + "smiles": "C1CC(=O)OC1=O", + "cid": 7922, + "name": "Compound_7922", + "mw": 100.07 + }, + { + "smiles": "C1=CC(=O)OC1=O", + "cid": 7923, + "name": "Compound_7923", + "mw": 98.06 + }, + { + "smiles": "CC1COC(=O)O1", + "cid": 7924, + "name": "Compound_7924", + "mw": 102.09 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=NNC(=C1)C", + "cid": 7925, + "name": "Compound_7925", + "mw": 234.19 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NNC(=C1)C", + "cid": 7926, + "name": "Compound_7926", + "mw": 250.26 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)Br", + "cid": 7927, + "name": "Compound_7927", + "mw": 235.91 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)Cl", + "cid": 7928, + "name": "Compound_7928", + "mw": 191.45 + }, + { + "smiles": "CC1=CC(=CC=C1)C", + "cid": 7929, + "name": "Compound_7929", + "mw": 106.17 + }, + { + "smiles": "CC1=CC(=CC=C1)S", + "cid": 7930, + "name": "Compound_7930", + "mw": 124.21 + }, + { + "smiles": "CC1=CC(=CC=C1)Cl", + "cid": 7931, + "name": "Compound_7931", + "mw": 126.59 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)N", + "cid": 7932, + "name": "Compound_7932", + "mw": 127.57 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)O", + "cid": 7933, + "name": "Compound_7933", + "mw": 128.56 + }, + { + "smiles": "CC1=CC(=CC=C1)N", + "cid": 7934, + "name": "Compound_7934", + "mw": 107.16 + }, + { + "smiles": "C1=CC(=CC(=C1)N)N", + "cid": 7935, + "name": "Compound_7935", + "mw": 108.14 + }, + { + "smiles": "CC1=CC(=NC=C1)C", + "cid": 7936, + "name": "Compound_7936", + "mw": 107.16 + }, + { + "smiles": "CC1=NC(=CC=C1)C", + "cid": 7937, + "name": "Compound_7937", + "mw": 107.16 + }, + { + "smiles": "CC1=CN=CC(=N1)C", + "cid": 7938, + "name": "Compound_7938", + "mw": 108.14 + }, + { + "smiles": "CC1=NC(=NC=C1)N", + "cid": 7939, + "name": "Compound_7939", + "mw": 109.13 + }, + { + "smiles": "C1CC(=O)OC(=O)C1", + "cid": 7940, + "name": "Compound_7940", + "mw": 114.1 + }, + { + "smiles": "C=CC1=CC(=CC=C1)C=C", + "cid": 7941, + "name": "Compound_7941", + "mw": 130.19 + }, + { + "smiles": "CC(=O)OC1=CC(=CC=C1)OC(=O)C", + "cid": 7942, + "name": "Compound_7942", + "mw": 194.19 + }, + { + "smiles": "COC(=O)CC(=O)OC", + "cid": 7943, + "name": "Compound_7943", + "mw": 132.12 + }, + { + "smiles": "CC(CCl)OC(C)CCl", + "cid": 7944, + "name": "Compound_7944", + "mw": 171.07 + }, + { + "smiles": "CCOC(=O)CC(C)C", + "cid": 7945, + "name": "Compound_7945", + "mw": 130.19 + }, + { + "smiles": "CC(COC)OC(=O)C", + "cid": 7946, + "name": "Compound_7946", + "mw": 132.16 + }, + { + "smiles": "CC1=CC(=CC(=C1)C)C", + "cid": 7947, + "name": "Compound_7947", + "mw": 120.19 + }, + { + "smiles": "CC1=CC(=CC(=C1)O)C", + "cid": 7948, + "name": "Compound_7948", + "mw": 122.17 + }, + { + "smiles": "CC1=CC(=CC(=C1)N)C", + "cid": 7949, + "name": "Compound_7949", + "mw": 121.18 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 7950, + "name": "Compound_7950", + "mw": 181.45 + }, + { + "smiles": "CC1=CC(=CC(=C1)N)N", + "cid": 7951, + "name": "Compound_7951", + "mw": 122.17 + }, + { + "smiles": "CN1CN(CN(C1)C)C", + "cid": 7952, + "name": "Compound_7952", + "mw": 129.21 + }, + { + "smiles": "CC1=CC(=NC(=C1)C)C", + "cid": 7953, + "name": "Compound_7953", + "mw": 121.18 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)Cl", + "cid": 7954, + "name": "Compound_7954", + "mw": 184.41 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)N", + "cid": 7955, + "name": "Compound_7955", + "mw": 126.12 + }, + { + "smiles": "C1(=O)NC(=O)NC(=O)N1", + "cid": 7956, + "name": "Compound_7956", + "mw": 129.07 + }, + { + "smiles": "CC(C)CC(CC(C)C)O", + "cid": 7957, + "name": "Compound_7957", + "mw": 144.26 + }, + { + "smiles": "CC(C)CC(=O)CC(C)C", + "cid": 7958, + "name": "Compound_7958", + "mw": 142.24 + }, + { + "smiles": "CC(C)CC(C)OC(=O)C", + "cid": 7959, + "name": "Compound_7959", + "mw": 144.21 + }, + { + "smiles": "C1CCC(CC1)Br", + "cid": 7960, + "name": "Compound_7960", + "mw": 163.06 + }, + { + "smiles": "C1=CC=C(C=C1)Br", + "cid": 7961, + "name": "Compound_7961", + "mw": 157.01 + }, + { + "smiles": "CC1CCCCC1", + "cid": 7962, + "name": "Compound_7962", + "mw": 98.19 + }, + { + "smiles": "CC1=CC=NC=C1", + "cid": 7963, + "name": "Compound_7963", + "mw": 93.13 + }, + { + "smiles": "C1=CC=C(C=C1)Cl", + "cid": 7964, + "name": "Compound_7964", + "mw": 112.56 + }, + { + "smiles": "C1CCC(CC1)N", + "cid": 7965, + "name": "Compound_7965", + "mw": 99.18 + }, + { + "smiles": "C1CCC(CC1)O", + "cid": 7966, + "name": "Compound_7966", + "mw": 100.16 + }, + { + "smiles": "C1CCC(=O)CC1", + "cid": 7967, + "name": "Compound_7967", + "mw": 98.14 + }, + { + "smiles": "C1=COC=CC1=O", + "cid": 7968, + "name": "Compound_7968", + "mw": 96.08 + }, + { + "smiles": "C1=CC=C(C=C1)S", + "cid": 7969, + "name": "Compound_7969", + "mw": 110.18 + }, + { + "smiles": "CC1=CN=CC=C1", + "cid": 7970, + "name": "Compound_7970", + "mw": 93.13 + }, + { + "smiles": "C1=CC(=CN=C1)O", + "cid": 7971, + "name": "Compound_7971", + "mw": 95.1 + }, + { + "smiles": "CN1CCOCC1", + "cid": 7972, + "name": "Compound_7972", + "mw": 101.15 + }, + { + "smiles": "C1=CC=NC(=C1)Br", + "cid": 7973, + "name": "Compound_7973", + "mw": 158.0 + }, + { + "smiles": "CC1CCCCN1", + "cid": 7974, + "name": "Compound_7974", + "mw": 99.18 + }, + { + "smiles": "CC1=CC=CC=N1", + "cid": 7975, + "name": "Compound_7975", + "mw": 93.13 + }, + { + "smiles": "CC1=NC=CN=C1", + "cid": 7976, + "name": "Compound_7976", + "mw": 94.12 + }, + { + "smiles": "C1=CC=NC(=C1)Cl", + "cid": 7977, + "name": "Compound_7977", + "mw": 113.55 + }, + { + "smiles": "C1=CN=C(N=C1)N", + "cid": 7978, + "name": "Compound_7978", + "mw": 95.11 + }, + { + "smiles": "CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C", + "cid": 7979, + "name": "Compound_7979", + "mw": 286.32 + }, + { + "smiles": "CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C", + "cid": 7980, + "name": "Compound_7980", + "mw": 330.38 + }, + { + "smiles": "CCCCOC(=O)CC(C)C", + "cid": 7981, + "name": "Compound_7981", + "mw": 158.24 + }, + { + "smiles": "CC(C)CC(=O)OCCC(=CCC=C(C)C)C", + "cid": 7982, + "name": "Compound_7982", + "mw": 238.37 + }, + { + "smiles": "CCCCOC(=O)CCC", + "cid": 7983, + "name": "Compound_7983", + "mw": 144.21 + }, + { + "smiles": "C1CCCCCCCC(=O)OCCCCCCC1", + "cid": 7984, + "name": "Compound_7984", + "mw": 254.41 + }, + { + "smiles": "CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC", + "cid": 7985, + "name": "Compound_7985", + "mw": 356.55 + }, + { + "smiles": "CCCCOC(=O)CCCCCCCCC(=O)OCCCC", + "cid": 7986, + "name": "Compound_7986", + "mw": 314.47 + }, + { + "smiles": "CCOCCOC(=O)CCCCC(=O)OCCOCC", + "cid": 7987, + "name": "Compound_7987", + "mw": 290.36 + }, + { + "smiles": "CC(=O)CCC=C", + "cid": 7989, + "name": "Compound_7989", + "mw": 98.14 + }, + { + "smiles": "CCC#CC(C)O", + "cid": 7990, + "name": "Compound_7990", + "mw": 98.14 + }, + { + "smiles": "CCCCC(=O)O", + "cid": 7991, + "name": "Compound_7991", + "mw": 102.13 + }, + { + "smiles": "CC(C)COC=C", + "cid": 7992, + "name": "Compound_7992", + "mw": 100.16 + }, + { + "smiles": "CN(C)CCCN", + "cid": 7993, + "name": "Compound_7993", + "mw": 102.18 + }, + { + "smiles": "CC(C)NCCO", + "cid": 7994, + "name": "Compound_7994", + "mw": 103.16 + }, + { + "smiles": "CC(C)OCCO", + "cid": 7996, + "name": "Compound_7996", + "mw": 104.15 + }, + { + "smiles": "CCCOC(=O)C", + "cid": 7997, + "name": "Compound_7997", + "mw": 102.13 + }, + { + "smiles": "CCCOC(=O)Cl", + "cid": 7998, + "name": "Compound_7998", + "mw": 122.55 + }, + { + "smiles": "CC[Hg+].CC(=O)[O-]", + "cid": 7999, + "name": "Compound_7999", + "mw": 288.7 + }, + { + "smiles": "B(F)(F)F.CCOCC", + "cid": 8000, + "name": "Compound_8000", + "mw": 141.93 + }, + { + "smiles": "C(CBr)CBr", + "cid": 8001, + "name": "Compound_8001", + "mw": 201.89 + }, + { + "smiles": "CCCCBr", + "cid": 8002, + "name": "Compound_8002", + "mw": 137.02 + }, + { + "smiles": "CCCCC", + "cid": 8003, + "name": "Compound_8003", + "mw": 72.15 + }, + { + "smiles": "CCCC=C", + "cid": 8004, + "name": "Compound_8004", + "mw": 70.14 + }, + { + "smiles": "CCCCCl", + "cid": 8005, + "name": "Compound_8005", + "mw": 92.57 + }, + { + "smiles": "C(CCl)CBr", + "cid": 8006, + "name": "Compound_8006", + "mw": 157.44 + }, + { + "smiles": "CCCCN", + "cid": 8007, + "name": "Compound_8007", + "mw": 73.14 + }, + { + "smiles": "CCCC#N", + "cid": 8008, + "name": "Compound_8008", + "mw": 69.11 + }, + { + "smiles": "C=CCC#N", + "cid": 8009, + "name": "Compound_8009", + "mw": 67.09 + }, + { + "smiles": "C(C#N)C#N", + "cid": 8010, + "name": "Compound_8010", + "mw": 66.06 + }, + { + "smiles": "C(CO)C#N", + "cid": 8011, + "name": "Compound_8011", + "mw": 71.08 + }, + { + "smiles": "CCCCS", + "cid": 8012, + "name": "Compound_8012", + "mw": 90.19 + }, + { + "smiles": "C(CS)CS", + "cid": 8013, + "name": "Compound_8013", + "mw": 108.23 + }, + { + "smiles": "CNCCN", + "cid": 8014, + "name": "Compound_8014", + "mw": 74.13 + }, + { + "smiles": "C=NCC#N", + "cid": 8015, + "name": "Compound_8015", + "mw": 68.08 + }, + { + "smiles": "CNCCO", + "cid": 8016, + "name": "Compound_8016", + "mw": 75.11 + }, + { + "smiles": "C(CO)NN", + "cid": 8017, + "name": "Compound_8017", + "mw": 76.1 + }, + { + "smiles": "COCCN", + "cid": 8018, + "name": "Compound_8018", + "mw": 75.11 + }, + { + "smiles": "COCCO", + "cid": 8019, + "name": "Compound_8019", + "mw": 76.09 + }, + { + "smiles": "COCOC", + "cid": 8020, + "name": "Compound_8020", + "mw": 76.09 + }, + { + "smiles": "CCNCC", + "cid": 8021, + "name": "Compound_8021", + "mw": 73.14 + }, + { + "smiles": "CCN=C=O", + "cid": 8022, + "name": "Compound_8022", + "mw": 71.08 + }, + { + "smiles": "CCOC=C", + "cid": 8023, + "name": "Compound_8023", + "mw": 72.11 + }, + { + "smiles": "C=COC=C", + "cid": 8024, + "name": "Compound_8024", + "mw": 70.09 + }, + { + "smiles": "CCOC=O", + "cid": 8025, + "name": "Compound_8025", + "mw": 74.08 + }, + { + "smiles": "CCON=O", + "cid": 8026, + "name": "Compound_8026", + "mw": 75.07 + }, + { + "smiles": "C1=CNC=C1", + "cid": 8027, + "name": "Compound_8027", + "mw": 67.09 + }, + { + "smiles": "C1CCOC1", + "cid": 8028, + "name": "Compound_8028", + "mw": 72.11 + }, + { + "smiles": "C1=COC=C1", + "cid": 8029, + "name": "Compound_8029", + "mw": 68.08 + }, + { + "smiles": "C1=CSC=C1", + "cid": 8030, + "name": "Compound_8030", + "mw": 84.14 + }, + { + "smiles": "CC(C)(CCC(C)(C)O)O", + "cid": 8031, + "name": "Compound_8031", + "mw": 146.23 + }, + { + "smiles": "C(CS(=O)(=O)O)S(=O)(=O)O", + "cid": 8032, + "name": "Compound_8032", + "mw": 190.2 + }, + { + "smiles": "CC(C)(C)OOC(C)(C)C", + "cid": 8033, + "name": "Compound_8033", + "mw": 146.23 + }, + { + "smiles": "CC(C)CCC(=O)C", + "cid": 8034, + "name": "Compound_8034", + "mw": 114.19 + }, + { + "smiles": "CC(=O)CCC(=O)C", + "cid": 8035, + "name": "Compound_8035", + "mw": 114.14 + }, + { + "smiles": "C(CC(=O)N)C(=O)N", + "cid": 8036, + "name": "Compound_8036", + "mw": 116.12 + }, + { + "smiles": "CN(C)CCN(C)C", + "cid": 8037, + "name": "Compound_8037", + "mw": 116.21 + }, + { + "smiles": "CC(C)COC(=O)C", + "cid": 8038, + "name": "Compound_8038", + "mw": 116.16 + }, + { + "smiles": "C(=O)(N)NNC(=O)N", + "cid": 8039, + "name": "Compound_8039", + "mw": 118.1 + }, + { + "smiles": "CC(=O)OOC(=O)C", + "cid": 8040, + "name": "Compound_8040", + "mw": 118.09 + }, + { + "smiles": "C=CC(=O)NCNC(=O)C=C", + "cid": 8041, + "name": "Compound_8041", + "mw": 154.17 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OC(C)C", + "cid": 8042, + "name": "Compound_8042", + "mw": 270.46 + }, + { + "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC", + "cid": 8043, + "name": "Compound_8043", + "mw": 398.63 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC", + "cid": 8044, + "name": "Compound_8044", + "mw": 593.04 + }, + { + "smiles": "CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC", + "cid": 8045, + "name": "Compound_8045", + "mw": 402.57 + }, + { + "smiles": "CCCCCCOC(=O)CCCCC(=O)OCCCCCC", + "cid": 8046, + "name": "Compound_8046", + "mw": 314.47 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCCCC", + "cid": 8047, + "name": "Compound_8047", + "mw": 284.48 + }, + { + "smiles": "CCCCCCCCCC(=O)OCC", + "cid": 8048, + "name": "Compound_8048", + "mw": 200.32 + }, + { + "smiles": "CCOC(=O)CCCCCCCCC(=O)OCC", + "cid": 8049, + "name": "Compound_8049", + "mw": 258.36 + }, + { + "smiles": "CCCCCCCCCC(=O)OC", + "cid": 8050, + "name": "Compound_8050", + "mw": 186.29 + }, + { + "smiles": "CCCCCC(=O)C", + "cid": 8051, + "name": "Compound_8051", + "mw": 114.19 + }, + { + "smiles": "CC(C)CCOC=O", + "cid": 8052, + "name": "Compound_8052", + "mw": 116.16 + }, + { + "smiles": "CC(C)CCON=O", + "cid": 8053, + "name": "Compound_8053", + "mw": 117.15 + }, + { + "smiles": "CC(=O)OCCOC", + "cid": 8054, + "name": "Compound_8054", + "mw": 118.13 + }, + { + "smiles": "CCCCOC(=S)S", + "cid": 8055, + "name": "Compound_8055", + "mw": 150.27 + }, + { + "smiles": "C(CCBr)CBr", + "cid": 8056, + "name": "Compound_8056", + "mw": 215.92 + }, + { + "smiles": "CCCCCBr", + "cid": 8057, + "name": "Compound_8057", + "mw": 151.05 + }, + { + "smiles": "CCCCCC", + "cid": 8058, + "name": "Compound_8058", + "mw": 86.18 + }, + { + "smiles": "C(CCCl)CCl", + "cid": 8059, + "name": "Compound_8059", + "mw": 127.01 + }, + { + "smiles": "CCCCCN", + "cid": 8060, + "name": "Compound_8060", + "mw": 87.17 + }, + { + "smiles": "CCCCC#N", + "cid": 8061, + "name": "Compound_8061", + "mw": 83.13 + }, + { + "smiles": "C(CC#N)C#N", + "cid": 8062, + "name": "Compound_8062", + "mw": 80.09 + }, + { + "smiles": "CCCCC=O", + "cid": 8063, + "name": "Compound_8063", + "mw": 86.13 + }, + { + "smiles": "C(CCO)CO", + "cid": 8064, + "name": "Compound_8064", + "mw": 90.12 + }, + { + "smiles": "C(C=CCO)O", + "cid": 8065, + "name": "Compound_8065", + "mw": 88.11 + }, + { + "smiles": "C(C#CCO)O", + "cid": 8066, + "name": "Compound_8066", + "mw": 86.09 + }, + { + "smiles": "CCCCCS", + "cid": 8067, + "name": "Compound_8067", + "mw": 104.22 + }, + { + "smiles": "CCCCNC", + "cid": 8068, + "name": "Compound_8068", + "mw": 87.17 + }, + { + "smiles": "CCCC=NO", + "cid": 8069, + "name": "Compound_8069", + "mw": 87.12 + }, + { + "smiles": "CNCCNC", + "cid": 8070, + "name": "Compound_8070", + "mw": 88.15 + }, + { + "smiles": "COCCOC", + "cid": 8071, + "name": "Compound_8071", + "mw": 90.12 + }, + { + "smiles": "CCNCCO", + "cid": 8072, + "name": "Compound_8072", + "mw": 89.14 + }, + { + "smiles": "CCCOC=O", + "cid": 8073, + "name": "Compound_8073", + "mw": 88.11 + }, + { + "smiles": "C=COCCCl", + "cid": 8074, + "name": "Compound_8074", + "mw": 106.55 + }, + { + "smiles": "CCSCCO", + "cid": 8075, + "name": "Compound_8075", + "mw": 106.19 + }, + { + "smiles": "CCOCCO", + "cid": 8076, + "name": "Compound_8076", + "mw": 90.12 + }, + { + "smiles": "CCSSCC", + "cid": 8077, + "name": "Compound_8077", + "mw": 122.26 + }, + { + "smiles": "C1CCCCC1", + "cid": 8078, + "name": "Compound_8078", + "mw": 84.16 + }, + { + "smiles": "C1CCC=CC1", + "cid": 8079, + "name": "Compound_8079", + "mw": 82.15 + }, + { + "smiles": "C1CC=COC1", + "cid": 8080, + "name": "Compound_8080", + "mw": 84.12 + }, + { + "smiles": "C1OCOCO1", + "cid": 8081, + "name": "Compound_8081", + "mw": 90.08 + }, + { + "smiles": "C1CCNCC1", + "cid": 8082, + "name": "Compound_8082", + "mw": 85.15 + }, + { + "smiles": "C1COCCN1", + "cid": 8083, + "name": "Compound_8083", + "mw": 87.12 + }, + { + "smiles": "CN(C)CCCN(C)C", + "cid": 8084, + "name": "Compound_8084", + "mw": 130.23 + }, + { + "smiles": "CC(C)CNCC(C)C", + "cid": 8085, + "name": "Compound_8085", + "mw": 129.25 + }, + { + "smiles": "CC(CNCC(C)O)O", + "cid": 8086, + "name": "Compound_8086", + "mw": 133.19 + }, + { + "smiles": "CC(COCC(C)O)O", + "cid": 8087, + "name": "Compound_8087", + "mw": 134.17 + }, + { + "smiles": "C(C(=O)O)OCC(=O)O", + "cid": 8088, + "name": "Compound_8088", + "mw": 134.09 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C", + "cid": 8089, + "name": "Compound_8089", + "mw": 422.83 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCC", + "cid": 8090, + "name": "Compound_8090", + "mw": 312.54 + }, + { + "smiles": "CCCCCCCC(=O)OC", + "cid": 8091, + "name": "Compound_8091", + "mw": 158.24 + }, + { + "smiles": "CCCCCC#CC(=O)OC", + "cid": 8092, + "name": "Compound_8092", + "mw": 154.21 + }, + { + "smiles": "CCCCCCC(=O)C", + "cid": 8093, + "name": "Compound_8093", + "mw": 128.21 + }, + { + "smiles": "CCCCCCC(=O)O", + "cid": 8094, + "name": "Compound_8094", + "mw": 130.19 + }, + { + "smiles": "CCOCCOC(=O)C", + "cid": 8095, + "name": "Compound_8095", + "mw": 132.16 + }, + { + "smiles": "C(CSCCC(=O)O)C(=O)O", + "cid": 8096, + "name": "Compound_8096", + "mw": 178.21 + }, + { + "smiles": "CN(C)CCCCCCN(C)C", + "cid": 8097, + "name": "Compound_8097", + "mw": 172.32 + }, + { + "smiles": "CC(=O)OCCOCCOCCOC(=O)C", + "cid": 8098, + "name": "Compound_8098", + "mw": 234.25 + }, + { + "smiles": "C(COCCO[N+](=O)[O-])OCCO[N+](=O)[O-]", + "cid": 8099, + "name": "Compound_8099", + "mw": 240.17 + }, + { + "smiles": "C(CCBr)CCBr", + "cid": 8100, + "name": "Compound_8100", + "mw": 229.94 + }, + { + "smiles": "CCCCCCBr", + "cid": 8101, + "name": "Compound_8101", + "mw": 165.07 + }, + { + "smiles": "CCCCCCN", + "cid": 8102, + "name": "Compound_8102", + "mw": 101.19 + }, + { + "smiles": "CCCCCCO", + "cid": 8103, + "name": "Compound_8103", + "mw": 102.18 + }, + { + "smiles": "CC=CC=CCO", + "cid": 8104, + "name": "Compound_8104", + "mw": 98.14 + }, + { + "smiles": "C(CCO)CCO", + "cid": 8105, + "name": "Compound_8105", + "mw": 104.15 + }, + { + "smiles": "CCCCCCS", + "cid": 8106, + "name": "Compound_8106", + "mw": 118.24 + }, + { + "smiles": "COCCCCO", + "cid": 8107, + "name": "Compound_8107", + "mw": 104.15 + }, + { + "smiles": "CCCCOC=C", + "cid": 8108, + "name": "Compound_8108", + "mw": 100.16 + }, + { + "smiles": "CCOCCCO", + "cid": 8109, + "name": "Compound_8109", + "mw": 104.15 + }, + { + "smiles": "CCCCN=C=O", + "cid": 8110, + "name": "Compound_8110", + "mw": 99.13 + }, + { + "smiles": "C(CNCCN)N", + "cid": 8111, + "name": "Compound_8111", + "mw": 103.17 + }, + { + "smiles": "C(CNCCO)N", + "cid": 8112, + "name": "Compound_8112", + "mw": 104.15 + }, + { + "smiles": "C(CO)NCCO", + "cid": 8113, + "name": "Compound_8113", + "mw": 105.14 + }, + { + "smiles": "CCCOCCC", + "cid": 8114, + "name": "Compound_8114", + "mw": 102.18 + }, + { + "smiles": "C(CCl)OCCCl", + "cid": 8115, + "name": "Compound_8115", + "mw": 143.01 + }, + { + "smiles": "C=CCOCCO", + "cid": 8116, + "name": "Compound_8116", + "mw": 102.13 + }, + { + "smiles": "C(COCCO)O", + "cid": 8117, + "name": "Compound_8117", + "mw": 106.12 + }, + { + "smiles": "CCCSCCC", + "cid": 8118, + "name": "Compound_8118", + "mw": 118.24 + }, + { + "smiles": "C1CCCNCC1", + "cid": 8119, + "name": "Compound_8119", + "mw": 99.18 + }, + { + "smiles": "CC(=O)OCCOC(=O)C", + "cid": 8121, + "name": "Compound_8121", + "mw": 146.14 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC", + "cid": 8122, + "name": "Compound_8122", + "mw": 312.54 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC", + "cid": 8123, + "name": "Compound_8123", + "mw": 310.52 + }, + { + "smiles": "CCCCCCCC(=O)Cl", + "cid": 8124, + "name": "Compound_8124", + "mw": 162.66 + }, + { + "smiles": "CCCCCCC=C", + "cid": 8125, + "name": "Compound_8125", + "mw": 112.22 + }, + { + "smiles": "CCCCCC=CC", + "cid": 8126, + "name": "Compound_8126", + "mw": 112.22 + }, + { + "smiles": "CCCCCCCN", + "cid": 8127, + "name": "Compound_8127", + "mw": 115.22 + }, + { + "smiles": "C(CCC#N)CC#N", + "cid": 8128, + "name": "Compound_8128", + "mw": 108.14 + }, + { + "smiles": "CCCCCCCO", + "cid": 8129, + "name": "Compound_8129", + "mw": 116.2 + }, + { + "smiles": "CCCCCCC=O", + "cid": 8130, + "name": "Compound_8130", + "mw": 114.19 + }, + { + "smiles": "CCOCCCCO", + "cid": 8131, + "name": "Compound_8131", + "mw": 118.18 + }, + { + "smiles": "CCCCNCCO", + "cid": 8132, + "name": "Compound_8132", + "mw": 117.19 + }, + { + "smiles": "CCCCOCCO", + "cid": 8133, + "name": "Compound_8133", + "mw": 118.18 + }, + { + "smiles": "COCCOCCO", + "cid": 8134, + "name": "Compound_8134", + "mw": 120.15 + }, + { + "smiles": "C1CC=CCCC=C1", + "cid": 8135, + "name": "Compound_8135", + "mw": 108.18 + }, + { + "smiles": "CCCCCCC=CC(=O)OC", + "cid": 8136, + "name": "Compound_8136", + "mw": 170.25 + }, + { + "smiles": "CCCCCCC#CC(=O)OC", + "cid": 8137, + "name": "Compound_8137", + "mw": 168.24 + }, + { + "smiles": "COC(=O)CCCCCCCCC=C", + "cid": 8138, + "name": "Compound_8138", + "mw": 198.31 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OC", + "cid": 8139, + "name": "Compound_8139", + "mw": 214.35 + }, + { + "smiles": "CCCCCCCCBr", + "cid": 8140, + "name": "Compound_8140", + "mw": 193.13 + }, + { + "smiles": "CCCCCCCCC", + "cid": 8141, + "name": "Compound_8141", + "mw": 128.26 + }, + { + "smiles": "CCCCCCCCCl", + "cid": 8142, + "name": "Compound_8142", + "mw": 148.68 + }, + { + "smiles": "CCCCCCCCN", + "cid": 8143, + "name": "Compound_8143", + "mw": 129.25 + }, + { + "smiles": "CCCCCCCCS", + "cid": 8144, + "name": "Compound_8144", + "mw": 146.3 + }, + { + "smiles": "COCCCCCOC", + "cid": 8145, + "name": "Compound_8145", + "mw": 132.2 + }, + { + "smiles": "CCOCCOCCO", + "cid": 8146, + "name": "Compound_8146", + "mw": 134.18 + }, + { + "smiles": "C(CCl)OCOCCCl", + "cid": 8147, + "name": "Compound_8147", + "mw": 173.04 + }, + { + "smiles": "CCCCNCCCC", + "cid": 8148, + "name": "Compound_8148", + "mw": 129.25 + }, + { + "smiles": "C(CNCCC#N)C#N", + "cid": 8149, + "name": "Compound_8149", + "mw": 123.16 + }, + { + "smiles": "COCCOCCOC", + "cid": 8150, + "name": "Compound_8150", + "mw": 134.18 + }, + { + "smiles": "C(CSCCC#N)C#N", + "cid": 8151, + "name": "Compound_8151", + "mw": 140.21 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 8152, + "name": "Compound_8152", + "mw": 263.9 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 8154, + "name": "Compound_8154", + "mw": 320.0 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 8155, + "name": "Compound_8155", + "mw": 348.06 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl", + "cid": 8157, + "name": "Compound_8157", + "mw": 387.94 + }, + { + "smiles": "CCCCCCCCC(=O)O", + "cid": 8158, + "name": "Compound_8158", + "mw": 158.24 + }, + { + "smiles": "CCCCCCCOC(=O)C", + "cid": 8159, + "name": "Compound_8159", + "mw": 158.24 + }, + { + "smiles": "CCCCOCCOC(=O)C", + "cid": 8160, + "name": "Compound_8160", + "mw": 160.21 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)CC(=O)C", + "cid": 8161, + "name": "Compound_8161", + "mw": 322.53 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C", + "cid": 8162, + "name": "Compound_8162", + "mw": 326.56 + }, + { + "smiles": "CCCCCCCCCC(=O)C", + "cid": 8163, + "name": "Compound_8163", + "mw": 170.3 + }, + { + "smiles": "CCCCCCCCOC(=O)C", + "cid": 8164, + "name": "Compound_8164", + "mw": 172.27 + }, + { + "smiles": "CCOCCOCCOC(=O)C", + "cid": 8165, + "name": "Compound_8165", + "mw": 176.21 + }, + { + "smiles": "CCCCCCCCCCCC(=O)Cl", + "cid": 8166, + "name": "Compound_8166", + "mw": 218.77 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C", + "cid": 8167, + "name": "Compound_8167", + "mw": 200.32 + }, + { + "smiles": "CCCCCCCCCCCCN(C)C", + "cid": 8168, + "name": "Compound_8168", + "mw": 213.41 + }, + { + "smiles": "CCCCCCCOC=O", + "cid": 8169, + "name": "Compound_8169", + "mw": 144.21 + }, + { + "smiles": "CCCCCCOCCO", + "cid": 8170, + "name": "Compound_8170", + "mw": 146.23 + }, + { + "smiles": "C(COCCCl)OCCCl", + "cid": 8171, + "name": "Compound_8171", + "mw": 187.07 + }, + { + "smiles": "C(COCCOCCO)O", + "cid": 8172, + "name": "Compound_8172", + "mw": 150.17 + }, + { + "smiles": "CCCCCCCCCCBr", + "cid": 8173, + "name": "Compound_8173", + "mw": 221.18 + }, + { + "smiles": "CCCCCCCCCCO", + "cid": 8174, + "name": "Compound_8174", + "mw": 158.28 + }, + { + "smiles": "CCCCCCCCCC=O", + "cid": 8175, + "name": "Compound_8175", + "mw": 156.27 + }, + { + "smiles": "CCCCCCCCOC=O", + "cid": 8176, + "name": "Compound_8176", + "mw": 158.24 + }, + { + "smiles": "CCCCOCCOCCO", + "cid": 8177, + "name": "Compound_8177", + "mw": 162.23 + }, + { + "smiles": "COCCOCCOCCO", + "cid": 8178, + "name": "Compound_8178", + "mw": 164.2 + }, + { + "smiles": "CCOCCOCCOCC", + "cid": 8179, + "name": "Compound_8179", + "mw": 162.23 + }, + { + "smiles": "CCCCCCCCCCC(=O)O", + "cid": 8180, + "name": "Compound_8180", + "mw": 186.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OC", + "cid": 8181, + "name": "Compound_8181", + "mw": 270.46 + }, + { + "smiles": "CCCCCCCCCCCC", + "cid": 8182, + "name": "Compound_8182", + "mw": 170.34 + }, + { + "smiles": "CCCCCCCCCCC=C", + "cid": 8183, + "name": "Compound_8183", + "mw": 168.32 + }, + { + "smiles": "CCCCCCCCCCCO", + "cid": 8184, + "name": "Compound_8184", + "mw": 172.31 + }, + { + "smiles": "C=CCCCCCCCCCO", + "cid": 8185, + "name": "Compound_8185", + "mw": 170.3 + }, + { + "smiles": "CCCCCCCCCCC=O", + "cid": 8186, + "name": "Compound_8186", + "mw": 170.3 + }, + { + "smiles": "C=CCCCCCCCCC=O", + "cid": 8187, + "name": "Compound_8187", + "mw": 168.28 + }, + { + "smiles": "CCCCOCCOCCCC", + "cid": 8188, + "name": "Compound_8188", + "mw": 174.28 + }, + { + "smiles": "COCCOCCOCCOC", + "cid": 8189, + "name": "Compound_8189", + "mw": 178.23 + }, + { + "smiles": "CCOCCOCCOCCO", + "cid": 8190, + "name": "Compound_8190", + "mw": 178.23 + }, + { + "smiles": "CCCCCSSCCCCC", + "cid": 8191, + "name": "Compound_8191", + "mw": 206.42 + }, + { + "smiles": "CCCCCCCCCCCCCl", + "cid": 8192, + "name": "Compound_8192", + "mw": 204.78 + }, + { + "smiles": "CCCCCCCCCCCCO", + "cid": 8193, + "name": "Compound_8193", + "mw": 186.34 + }, + { + "smiles": "CCCCCCCCCCCC=O", + "cid": 8194, + "name": "Compound_8194", + "mw": 184.32 + }, + { + "smiles": "CCCCCCCCCCCCS", + "cid": 8195, + "name": "Compound_8195", + "mw": 202.41 + }, + { + "smiles": "CCCCOCCOCCSC#N", + "cid": 8196, + "name": "Compound_8196", + "mw": 203.31 + }, + { + "smiles": "C(CNCCNCCNCCN)N", + "cid": 8197, + "name": "Compound_8197", + "mw": 189.31 + }, + { + "smiles": "CCCCCCOCCCCCC", + "cid": 8198, + "name": "Compound_8198", + "mw": 186.34 + }, + { + "smiles": "CCCCCCOCCOCCO", + "cid": 8199, + "name": "Compound_8199", + "mw": 190.28 + }, + { + "smiles": "C(COCCOCCOCCO)O", + "cid": 8200, + "name": "Compound_8200", + "mw": 194.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 8201, + "name": "Compound_8201", + "mw": 298.51 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OC", + "cid": 8202, + "name": "Compound_8202", + "mw": 296.49 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OC", + "cid": 8203, + "name": "Compound_8203", + "mw": 294.48 + }, + { + "smiles": "CCCCCCCCCCCCN=C(N)N", + "cid": 8204, + "name": "Compound_8204", + "mw": 227.4 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C", + "cid": 8205, + "name": "Compound_8205", + "mw": 228.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)Cl", + "cid": 8206, + "name": "Compound_8206", + "mw": 274.88 + }, + { + "smiles": "CCCCCCCCCCCCCO", + "cid": 8207, + "name": "Compound_8207", + "mw": 200.37 + }, + { + "smiles": "CCCCCCCCCCCCCCBr", + "cid": 8208, + "name": "Compound_8208", + "mw": 277.29 + }, + { + "smiles": "CCCCCCCCCCCCCCO", + "cid": 8209, + "name": "Compound_8209", + "mw": 214.39 + }, + { + "smiles": "CCCCOCCOCCOCCCC", + "cid": 8210, + "name": "Compound_8210", + "mw": 218.34 + }, + { + "smiles": "CCCCCCCCCCCCCCN(C)C", + "cid": 8211, + "name": "Compound_8211", + "mw": 241.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)Cl", + "cid": 8212, + "name": "Compound_8212", + "mw": 302.93 + }, + { + "smiles": "CCCCCCCCCCCCCCCCBr", + "cid": 8213, + "name": "Compound_8213", + "mw": 305.34 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)N", + "cid": 8214, + "name": "Compound_8214", + "mw": 337.59 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 8215, + "name": "Compound_8215", + "mw": 340.59 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)O", + "cid": 8216, + "name": "Compound_8216", + "mw": 338.58 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC=C", + "cid": 8217, + "name": "Compound_8217", + "mw": 252.49 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCBr", + "cid": 8218, + "name": "Compound_8218", + "mw": 333.4 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCN", + "cid": 8219, + "name": "Compound_8219", + "mw": 267.5 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC#N", + "cid": 8220, + "name": "Compound_8220", + "mw": 263.47 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCO", + "cid": 8221, + "name": "Compound_8221", + "mw": 270.5 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC", + "cid": 8222, + "name": "Compound_8222", + "mw": 282.56 + }, + { + "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C", + "cid": 8223, + "name": "Compound_8223", + "mw": 581.67 + }, + { + "smiles": "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C", + "cid": 8225, + "name": "Compound_8225", + "mw": 384.52 + }, + { + "smiles": "CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C", + "cid": 8226, + "name": "Compound_8226", + "mw": 339.44 + }, + { + "smiles": "CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3", + "cid": 8227, + "name": "Compound_8227", + "mw": 275.39 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl", + "cid": 8228, + "name": "Compound_8228", + "mw": 316.88 + }, + { + "smiles": "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N", + "cid": 8229, + "name": "Compound_8229", + "mw": 992.19 + }, + { + "smiles": "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N", + "cid": 8230, + "name": "Compound_8230", + "mw": 1084.25 + }, + { + "smiles": "CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", + "cid": 8231, + "name": "Compound_8231", + "mw": 390.87 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", + "cid": 8233, + "name": "Compound_8233", + "mw": 733.94 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)N)Cl", + "cid": 8236, + "name": "Compound_8236", + "mw": 170.6 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O", + "cid": 8237, + "name": "Compound_8237", + "mw": 446.5 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", + "cid": 8238, + "name": "Compound_8238", + "mw": 446.5 + }, + { + "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O", + "cid": 8239, + "name": "Compound_8239", + "mw": 520.6 + }, + { + "smiles": "CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4.Br", + "cid": 8240, + "name": "Compound_8240", + "mw": 384.27 + }, + { + "smiles": "CN1[C@H]2CC(C[C@H]1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4", + "cid": 8241, + "name": "Compound_8241", + "mw": 303.36 + }, + { + "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NCCN5.Cl.Cl", + "cid": 8244, + "name": "Compound_8244", + "mw": 555.47 + }, + { + "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NCCN5", + "cid": 8245, + "name": "Compound_8245", + "mw": 482.55 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]", + "cid": 8246, + "name": "Compound_8246", + "mw": 303.2 + }, + { + "smiles": "CC(=O)NNC1=CC=CC=C1", + "cid": 8247, + "name": "Compound_8247", + "mw": 150.18 + }, 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"cid": 8261, + "name": "Compound_8261", + "mw": 102.13 + }, + { + "smiles": "CCS(=O)(=O)C(C)(C)S(=O)(=O)CC", + "cid": 8262, + "name": "Compound_8262", + "mw": 228.33 + }, + { + "smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", + "cid": 8263, + "name": "Compound_8263", + "mw": 200.03 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)F", + "cid": 8264, + "name": "Compound_8264", + "mw": 154.12 + }, + { + "smiles": "C12C(C(=O)OC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 8265, + "name": "Compound_8265", + "mw": 370.83 + }, + { + "smiles": "C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", + "cid": 8266, + "name": "Compound_8266", + "mw": 388.85 + }, + { + "smiles": "CC1(C2CCC1(C(C2)OC(=O)CSC#N)C)C", + "cid": 8267, + "name": "Compound_8267", + "mw": 253.37 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", + "cid": 8268, + "name": "Compound_8268", + "mw": 370.49 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC(=O)C", + "cid": 8269, + "name": "Compound_8269", + "mw": 401.42 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4C(=CC=C2[C@@H]1CC5=C3C(=C(C=C5)OC)O4)OC", + "cid": 8270, + "name": "Compound_8270", + "mw": 311.38 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2", + "cid": 8271, + "name": "Compound_8271", + "mw": 246.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br", + "cid": 8272, + "name": "Compound_8272", + "mw": 669.97 + }, + { + "smiles": "CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br", + "cid": 8273, + "name": "Compound_8273", + "mw": 540.23 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", + "cid": 8274, + "name": "Compound_8274", + "mw": 244.25 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 8275, + "name": "Compound_8275", + "mw": 224.26 + }, + { + "smiles": "CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]", + "cid": 8276, + "name": "Compound_8276", + "mw": 391.35 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)O1)C)C", + "cid": 8280, + "name": "Compound_8280", + "mw": 157.17 + }, + { + "smiles": "CC(=CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N)C", + "cid": 8281, + "name": "Compound_8281", + "mw": 254.31 + }, + { + "smiles": "CCC(CO)(CO)N", + "cid": 8282, + "name": "Compound_8282", + "mw": 119.16 + }, + { + "smiles": "CC(=CCCC1(C2CC3C1(C3C2)C)C)CO", + "cid": 8283, + "name": "Compound_8283", + "mw": 220.36 + }, + { + "smiles": "CCC(CC)(CO)CO", + "cid": 8284, + "name": "Compound_8284", + "mw": 132.2 + }, + { + "smiles": "C(C(CO)(CO)CO)O", + "cid": 8285, + "name": "Compound_8285", + "mw": 136.15 + }, + { + "smiles": "CCCC[P+](CCCC)(CCCC)CC1=C(C=C(C=C1)Cl)Cl.[Cl-]", + "cid": 8286, + "name": "Compound_8286", + "mw": 397.8 + }, + { + "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", + "cid": 8288, + "name": "Compound_8288", + "mw": 608.48 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 8289, + "name": "Compound_8289", + "mw": 326.29 + }, + { + "smiles": "CCCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 8290, + "name": "Compound_8290", + "mw": 362.41 + }, + { + "smiles": "COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 8291, + "name": "Compound_8291", + "mw": 264.22 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C", + "cid": 8292, + "name": "Compound_8292", + "mw": 308.36 + }, + { + "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N", + "cid": 8293, + "name": "Compound_8293", + "mw": 297.29 + }, + { + "smiles": "CC(=CCCC(C)(C=C)OC(=O)C)C", + "cid": 8294, + "name": "Compound_8294", + "mw": 196.29 + }, + { + "smiles": "C(CCl)OP(=O)(OCCCl)OCCCl", + "cid": 8295, + "name": "Compound_8295", + "mw": 285.49 + }, + { + "smiles": "C=CP(=O)(OCCCl)OCCCl", + "cid": 8296, + "name": "Compound_8296", + "mw": 233.03 + }, + { + "smiles": "CCNC(=O)CSP(=S)(OC)OC", + "cid": 8297, + "name": "Compound_8297", + "mw": 243.29 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)O", + "cid": 8298, + "name": "Compound_8298", + "mw": 142.24 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"C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2.O", + "cid": 8308, + "name": "Compound_8308", + "mw": 373.41 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CN=C2", + "cid": 8309, + "name": "Compound_8309", + "mw": 250.28 + }, + { + "smiles": "CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)Br", + "cid": 8310, + "name": "Compound_8310", + "mw": 357.23 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CO)[As](=O)(O)O", + "cid": 8312, + "name": "Compound_8312", + "mw": 275.09 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O", + "cid": 8313, + "name": "Compound_8313", + "mw": 354.83 + }, + { + "smiles": "CCC(C)C(=O)O", + "cid": 8314, + "name": "Compound_8314", + "mw": 102.13 + }, + { + "smiles": "COC(=O)C(Cl)Cl", + "cid": 8315, + "name": "Compound_8315", + "mw": 142.97 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O", + "cid": 8316, + "name": "Compound_8316", + "mw": 239.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=CC=CC=C9C8=O)C2=O", + "cid": 8317, + "name": "Compound_8317", + "mw": 456.5 + }, + { + "smiles": "COC1=C2C(=C(C=C1)NC(=O)C3=CC=CC=C3)C(=O)C4=C(C2=O)C(=CC=C4)Cl", + "cid": 8319, + "name": "Compound_8319", + "mw": 391.81 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N", + "cid": 8320, + "name": "Compound_8320", + "mw": 318.13 + }, + { + "smiles": "COC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O", + "cid": 8321, + "name": "Compound_8321", + "mw": 253.26 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C=CC(=C3C2=O)N)O", + "cid": 8322, + "name": "Compound_8322", + "mw": 273.67 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)N", + "cid": 8323, + "name": "Compound_8323", + "mw": 239.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=C(C5=O)C(=CC=C6)NC7=CC=CC8=C7C(=O)C9=CC=CC=C9C8=O", + "cid": 8324, + "name": "Compound_8324", + "mw": 650.65 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)Cl", + "cid": 8325, + "name": "Compound_8325", + "mw": 361.78 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O", + "cid": 8326, + "name": "Compound_8326", + "mw": 285.9 + }, + { + "smiles": "C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C(=CC=C3)Cl", + "cid": 8327, + "name": "Compound_8327", + "mw": 257.68 + }, + { + "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O", + "cid": 8328, + "name": "Compound_8328", + "mw": 240.21 + }, + { + "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O", + "cid": 8329, + "name": "Compound_8329", + "mw": 368.34 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl", + "cid": 8330, + "name": "Compound_8330", + "mw": 260.89 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 8331, + "name": "Compound_8331", + "mw": 324.21 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 8332, + "name": "Compound_8332", + "mw": 310.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O", + "cid": 8333, + "name": "Compound_8333", + "mw": 212.25 + }, + { + "smiles": "CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O", + "cid": 8334, + "name": "Compound_8334", + "mw": 328.5 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N)S(=O)(=O)O", + "cid": 8336, + "name": "Compound_8336", + "mw": 303.32 + }, + { + "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O", + "cid": 8337, + "name": "Compound_8337", + "mw": 344.37 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O", + "cid": 8338, + "name": "Compound_8338", + "mw": 303.32 + }, + { + "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[OH-]", + "cid": 8340, + "name": "Compound_8340", + "mw": 353.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N", + "cid": 8341, + "name": "Compound_8341", + "mw": 223.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl", + "cid": 8342, + "name": 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"CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]", + "cid": 8681, + "name": "Compound_8681", + "mw": 301.8 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)N)N", + "cid": 8683, + "name": "Compound_8683", + "mw": 199.26 + }, + { + "smiles": "CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]", + "cid": 8684, + "name": "Compound_8684", + "mw": 474.16 + }, + { + "smiles": "CCCCN(CCCC)C(=S)S", + "cid": 8685, + "name": "Compound_8685", + "mw": 205.39 + }, + { + "smiles": "CC(C(=O)OCCOC1=CC(=C(C=C1Cl)Cl)Cl)(Cl)Cl", + "cid": 8686, + "name": "Compound_8686", + "mw": 366.45 + }, + { + "smiles": "C1=CC=C(C=C1)NN=NC2=CC=CC=C2", + "cid": 8689, + "name": "Compound_8689", + "mw": 197.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O", + "cid": 8690, + "name": "Compound_8690", + "mw": 214.22 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl", + "cid": 8691, + "name": "Compound_8691", + "mw": 249.71 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCC(CO)O)N", + "cid": 8692, + "name": "Compound_8692", 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8702, + "name": "Compound_8702", + "mw": 182.18 + }, + { + "smiles": "CC1=CC=CC=C1NCCO", + "cid": 8703, + "name": "Compound_8703", + "mw": 151.21 + }, + { + "smiles": "C1CN(C(=O)N1CO)CO", + "cid": 8704, + "name": "Compound_8704", + "mw": 146.15 + }, + { + "smiles": "CC1=CC2=NNN=C2C=C1", + "cid": 8705, + "name": "Compound_8705", + "mw": 133.15 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)N", + "cid": 8706, + "name": "Compound_8706", + "mw": 150.21 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C.Cl.Cl", + "cid": 8707, + "name": "Compound_8707", + "mw": 366.36 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C", + "cid": 8708, + "name": "Compound_8708", + "mw": 293.44 + }, + { + "smiles": "CCCCCCCCCCCC1=NCCN1CCO", + "cid": 8709, + "name": "Compound_8709", + "mw": 268.44 + }, + { + "smiles": "CCCCCCCC1CCCC1=O", + "cid": 8710, + "name": "Compound_8710", + "mw": 182.31 + }, + { + "smiles": "COC(=O)C(=C)C#N", + "cid": 8711, + "name": "Compound_8711", + "mw": 111.1 + }, + { + "smiles": "CC1=CC=CC=C1S", + "cid": 8712, + "name": "Compound_8712", + "mw": 124.21 + }, + { + "smiles": "C1=CC=C(C(=C1)N)S", + "cid": 8713, + "name": "Compound_8713", + "mw": 125.2 + }, + { + "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]", + "cid": 8714, + "name": "Compound_8714", + "mw": 476.54 + }, + { + "smiles": "C1=CC(=C(C=C1N)N)O.Cl.Cl", + "cid": 8715, + "name": "Compound_8715", + "mw": 197.07 + }, + { + "smiles": "CC1=CC(=C(C=C1C)N)C", + "cid": 8717, + "name": "Compound_8717", + "mw": 135.21 + }, + { + "smiles": "CC1=CC(=O)C(=CC1=O)C", + "cid": 8718, + "name": "Compound_8718", + "mw": 136.15 + }, + { + "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]", + "cid": 8721, + "name": "Compound_8721", + "mw": 303.99 + }, + { + "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]", + "cid": 8722, + "name": "Compound_8722", + "mw": 305.83 + }, + { + "smiles": "CCC(C)CO", + "cid": 8723, + "name": "Compound_8723", + "mw": 88.15 + }, + { + "smiles": "C1CCC(C1)Br", + "cid": 8728, + "name": "Compound_8728", + "mw": 149.03 + }, + { + "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N", + "cid": 8730, + "name": "Compound_8730", + "mw": 776.87 + }, + { + "smiles": "CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.Cl.[Cl-]", + "cid": 8732, + "name": "Compound_8732", + "mw": 315.25 + }, + { + "smiles": "CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC", + "cid": 8733, + "name": "Compound_8733", + "mw": 390.56 + }, + { + "smiles": "CCCCCCCCCC1=CC(=C(C=C1)O)CCCCCCCCC", + "cid": 8735, + "name": "Compound_8735", + "mw": 346.6 + }, + { + "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]", + "cid": 8736, + "name": "Compound_8736", + "mw": 178.05 + }, + { + "smiles": "C(CC(=O)O)C(C(=O)O)N.Cl", + "cid": 8737, + "name": "Compound_8737", + "mw": 183.59 + }, + { + "smiles": "CCCCOC(=O)C(C)O", + "cid": 8738, + "name": "Compound_8738", + "mw": 146.19 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)S(=O)(=O)N", + "cid": 8739, + "name": "Compound_8739", + 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"name": "Compound_8753", + "mw": 340.0 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 8755, + "name": "Compound_8755", + "mw": 368.05 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]", + "cid": 8757, + "name": "Compound_8757", + "mw": 204.11 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)O)CC(=O)O", + "cid": 8758, + "name": "Compound_8758", + "mw": 191.14 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", + "cid": 8759, + "name": "Compound_8759", + "mw": 336.21 + }, + { + "smiles": "C(CO)N(CCO)CC(=O)O", + "cid": 8761, + "name": "Compound_8761", + "mw": 163.17 + }, + { + "smiles": "CCC(=O)OCC(COC(=O)CC)OC(=O)CC", + "cid": 8763, + "name": "Compound_8763", + "mw": 260.29 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)N", + "cid": 8764, + "name": "Compound_8764", + "mw": 185.23 + }, + { + "smiles": "C1=CC(=CC=C1N)SC2=CC=C(C=C2)N", + "cid": 8765, + "name": "Compound_8765", + "mw": 216.31 + }, + { + "smiles": 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269.49 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)O", + "cid": 8784, + "name": "Compound_8784", + "mw": 148.16 + }, + { + "smiles": "CC(=O)OCC1=CC=CC=C1", + "cid": 8785, + "name": "Compound_8785", + "mw": 150.18 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)CCl", + "cid": 8786, + "name": "Compound_8786", + "mw": 184.62 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)CCC(=O)O", + "cid": 8788, + "name": "Compound_8788", + "mw": 208.21 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2", + "cid": 8789, + "name": "Compound_8789", + "mw": 242.28 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)CCCCCCCCC(=O)OCC2=CC=CC=C2", + "cid": 8790, + "name": "Compound_8790", + "mw": 382.5 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCC1=CC=CC=C1", + "cid": 8791, + "name": "Compound_8791", + "mw": 290.45 + }, + { + "smiles": "CC(C)CC(=O)OCCC1=CC=CC=C1", + "cid": 8792, + "name": "Compound_8792", + "mw": 206.28 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", + "cid": 8793, + "name": "Compound_8793", + "mw": 240.35 + 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"C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O", + "cid": 8813, + "name": "Compound_8813", + "mw": 592.69 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O", + "cid": 8814, + "name": "Compound_8814", + "mw": 206.33 + }, + { + "smiles": "COC1=CC=C(C=C1)CC=C", + "cid": 8815, + "name": "Compound_8815", + "mw": 148.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]", + "cid": 8816, + "name": "Compound_8816", + "mw": 384.45 + }, + { + "smiles": "CC1=NC=C(C=C1)C=C", + "cid": 8817, + "name": "Compound_8817", + "mw": 119.17 + }, + { + "smiles": "C1CCC(C1)CCC(=O)O", + "cid": 8818, + "name": "Compound_8818", + "mw": 142.2 + }, + { + "smiles": "C1CN(CCN1N=O)N=O", + "cid": 8819, + "name": "Compound_8819", + "mw": 144.13 + }, + { + "smiles": "C(C#N)C(=O)NN", + "cid": 8820, + "name": "Compound_8820", + "mw": 99.09 + }, + { + "smiles": "CCOC(=O)C=C", + "cid": 8821, + "name": "Compound_8821", + "mw": 100.12 + }, + { + "smiles": "CCOC(=S)S", + "cid": 8823, + "name": "Compound_8823", + "mw": 122.21 + }, + { + "smiles": "C(NC(=O)NCO)O", + "cid": 8827, + "name": "Compound_8827", + "mw": 120.11 + }, + { + "smiles": "C(CC(=O)[O-])C(=O)[O-].[Cd+2]", + "cid": 8828, + "name": "Compound_8828", + "mw": 228.48 + }, + { + "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Fe+2]", + "cid": 8829, + "name": "Compound_8829", + "mw": 169.9 + }, + { + "smiles": "CCCCOC(=O)CCC(=O)OCCCC", + "cid": 8830, + "name": "Compound_8830", + "mw": 230.3 + }, + { + "smiles": "CC(C)COC(=O)CCCCC(=O)OCC(C)C", + "cid": 8831, + "name": "Compound_8831", + "mw": 258.36 + }, + { + "smiles": "COCNC(=O)NCOC", + "cid": 8832, + "name": "Compound_8832", + "mw": 148.16 + }, + { + "smiles": "CC(CCCC(=C)C)CCOC(=O)C", + "cid": 8833, + "name": "Compound_8833", + "mw": 198.31 + }, + { + "smiles": "CCC(=O)OCCC(C)CCC=C(C)C", + "cid": 8834, + "name": "Compound_8834", + "mw": 212.33 + }, + { + "smiles": "CCCC(=O)OCCC(C)CCC=C(C)C", + "cid": 8835, + "name": "Compound_8835", + "mw": 226.36 + }, + { + "smiles": "CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC", + "cid": 8836, + "name": "Compound_8836", + "mw": 434.57 + }, + { + "smiles": "CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC", + "cid": 8837, + "name": "Compound_8837", + "mw": 346.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCO", + "cid": 8838, + "name": "Compound_8838", + "mw": 370.62 + }, + { + "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)O)O", + "cid": 8839, + "name": "Compound_8839", + "mw": 298.47 + }, + { + "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OC)O", + "cid": 8840, + "name": "Compound_8840", + "mw": 314.51 + }, + { + "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OC)O", + "cid": 8841, + "name": "Compound_8841", + "mw": 312.49 + }, + { + "smiles": "CC(CCC=C(C)C)CCO", + "cid": 8842, + "name": "Compound_8842", + "mw": 156.27 + }, + { + "smiles": "CC(=CCCC(=CC=O)C)C", + "cid": 8843, + "name": "Compound_8843", + "mw": 152.24 + }, + { + "smiles": "CCOC(=O)CCCCC(=O)OCC", + "cid": 8844, + "name": "Compound_8844", + "mw": 202.25 + }, + { + "smiles": "C(CC=O)CC(C=O)O", + "cid": 8845, + "name": "Compound_8845", + "mw": 130.14 + }, + { + "smiles": "CCCCOC(=O)C=C", + "cid": 8846, + "name": "Compound_8846", + "mw": 128.17 + }, + { + "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC", + "cid": 8847, + "name": "Compound_8847", + "mw": 410.68 + }, + { + "smiles": "CCC[Si](Cl)(Cl)Cl", + "cid": 8850, + "name": "Compound_8850", + "mw": 177.53 + }, + { + "smiles": "CC(C)(C)CC(C)(C)S", + "cid": 8851, + "name": "Compound_8851", + "mw": 146.3 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "cid": 8852, + "name": "Compound_8852", + "mw": 310.69 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "cid": 8853, + "name": "Compound_8853", + "mw": 384.85 + }, + { + "smiles": "CC(=CC(=O)N(C)C)OP(=O)(OC)OC", + "cid": 8854, + "name": "Compound_8854", + "mw": 237.19 + }, + { + "smiles": "CCCC(=O)Cl", + "cid": 8855, + "name": "Compound_8855", + "mw": 106.55 + }, + { + "smiles": "C(CI)C(=O)O", + "cid": 8856, + "name": 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"smiles": "C(CCl)CCl", + "cid": 8881, + "name": "Compound_8881", + "mw": 112.99 + }, + { + "smiles": "C1CC=CC1", + "cid": 8882, + "name": "Compound_8882", + "mw": 68.12 + }, + { + "smiles": "CC(C)(C#CC(C)(C)O)O", + "cid": 8883, + "name": "Compound_8883", + "mw": 142.2 + }, + { + "smiles": "CCCCCCCCOS(=O)(=O)O", + "cid": 8885, + "name": "Compound_8885", + "mw": 210.3 + }, + { + "smiles": "CC(=CCCC(=CCCC(C)(C=C)O)C)C", + "cid": 8888, + "name": "Compound_8888", + "mw": 222.37 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NC(C)(C)O", + "cid": 8889, + "name": "Compound_8889", + "mw": 257.42 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)NCCO", + "cid": 8890, + "name": "Compound_8890", + "mw": 271.44 + }, + { + "smiles": "CCCCCC(=O)O", + "cid": 8892, + "name": "Compound_8892", + "mw": 116.16 + }, + { + "smiles": "C1CNCCN1.Cl.Cl", + "cid": 8893, + "name": "Compound_8893", + "mw": 159.06 + }, + { + "smiles": "C1CCOCC1", + "cid": 8894, + "name": "Compound_8894", + "mw": 86.13 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Cu+2]", + "cid": 8895, + "name": "Compound_8895", + "mw": 181.63 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Mg+2]", + "cid": 8896, + "name": "Compound_8896", + "mw": 142.39 + }, + { + "smiles": "C(C(=O)O)NCC(=O)O", + "cid": 8897, + "name": "Compound_8897", + "mw": 133.1 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCCC", + "cid": 8898, + "name": "Compound_8898", + "mw": 338.58 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCO", + "cid": 8899, + "name": "Compound_8899", + "mw": 243.39 + }, + { + "smiles": "CCCCCCC", + "cid": 8900, + "name": "Compound_8900", + "mw": 100.2 + }, + { + "smiles": "CC=CC=CC=O", + "cid": 8901, + "name": "Compound_8901", + "mw": 96.13 + }, + { + "smiles": "CCCNCCC", + "cid": 8902, + "name": "Compound_8902", + "mw": 101.19 + }, + { + "smiles": "CCCCCCCCCCOS(=O)(=O)O", + "cid": 8904, + "name": "Compound_8904", + "mw": 238.35 + }, + { + "smiles": "C1CNCCN1.C(CCC(=O)O)CC(=O)O", + "cid": 8905, + "name": "Compound_8905", + "mw": 232.28 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C(=C)C", + "cid": 8906, + "name": "Compound_8906", + "mw": 254.41 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OC(C)C", + "cid": 8907, + "name": "Compound_8907", + "mw": 298.51 + }, + { + "smiles": "CCCCCCOC(=O)C", + "cid": 8908, + "name": "Compound_8908", + "mw": 144.21 + }, + { + "smiles": "CCCCOCCCC", + "cid": 8909, + "name": "Compound_8909", + "mw": 130.23 + }, + { + "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.C(CO)NCCO", + "cid": 8910, + "name": "Compound_8910", + "mw": 371.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOS(=O)(=O)O", + "cid": 8911, + "name": "Compound_8911", + "mw": 322.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOS(=O)(=O)O", + "cid": 8912, + "name": "Compound_8912", + "mw": 350.56 + }, + { + "smiles": "C(CCCNC(=O)O)CCN", + "cid": 8913, + "name": "Compound_8913", + "mw": 160.22 + }, + { + "smiles": "CCCCCCCCCO", + "cid": 8914, + "name": "Compound_8914", + "mw": 144.26 + }, + { + "smiles": "CCCCCCCCCC[NH3+].[Cl-]", + "cid": 8915, + "name": "Compound_8915", + "mw": 193.76 + }, + { + "smiles": "CCCCCCCCCCN", + "cid": 8916, + "name": "Compound_8916", + "mw": 157.3 + }, + { + "smiles": "CCCCCCCCCCS", + "cid": 8917, + "name": "Compound_8917", + "mw": 174.35 + }, + { + "smiles": "CCCCCCCCCOC(=O)C", + "cid": 8918, + "name": "Compound_8918", + "mw": 186.29 + }, + { + "smiles": "CCCCCCCCCCCCBr", + "cid": 8919, + "name": "Compound_8919", + "mw": 249.24 + }, + { + "smiles": "CCCCCCNCCCCCC", + "cid": 8920, + "name": "Compound_8920", + "mw": 185.35 + }, + { + "smiles": "CCCCOCCOCCOCCO", + "cid": 8923, + "name": "Compound_8923", + "mw": 206.28 + }, + { + "smiles": "C(CCCNCCCCCCN)CCN", + "cid": 8924, + "name": "Compound_8924", + "mw": 215.38 + }, + { + "smiles": "COCCOCCOCCOCCOC", + "cid": 8925, + "name": "Compound_8925", + "mw": 222.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCN", + "cid": 8926, + "name": "Compound_8926", + "mw": 241.46 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCO", + "cid": 8927, + "name": "Compound_8927", + "mw": 268.48 + 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"Compound_8938", + "mw": 388.31 + }, + { + "smiles": "C1CN(CCC1C(=O)CCl)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 8939, + "name": "Compound_8939", + "mw": 343.85 + }, + { + "smiles": "C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)CI", + "cid": 8940, + "name": "Compound_8940", + "mw": 435.31 + }, + { + "smiles": "CCCCCCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 8942, + "name": "Compound_8942", + "mw": 240.3 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3", + "cid": 8944, + "name": "Compound_8944", + "mw": 352.48 + }, + { + "smiles": "C1OC(=O)C(O1)(CC(=O)O)CC(=O)O", + "cid": 8945, + "name": "Compound_8945", + "mw": 204.13 + }, + { + "smiles": "CC(C)C(C(C)(C)CO)O", + "cid": 8946, + "name": "Compound_8946", + "mw": 146.23 + }, + { + "smiles": "C[As](=O)([O-])[O-].[Na+].[Na+]", + "cid": 8947, + "name": "Compound_8947", + "mw": 183.93 + }, + { + "smiles": "C[As](=O)(O)O", + "cid": 8948, + "name": "Compound_8948", + "mw": 139.97 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]", + "cid": 8949, + "name": "Compound_8949", + "mw": 214.41 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Na+].[Na+]", + "cid": 8950, + "name": "Compound_8950", + "mw": 236.09 + }, + { + "smiles": "CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C", + "cid": 8951, + "name": "Compound_8951", + "mw": 559.85 + }, + { + "smiles": "COP(=S)(OC)SCC(=O)N1CCOCC1", + "cid": 8952, + "name": "Compound_8952", + "mw": 285.33 + }, + { + "smiles": "C1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+]", + "cid": 8954, + "name": "Compound_8954", + "mw": 448.46 + }, + { + "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C", + "cid": 8955, + "name": "Compound_8955", + "mw": 316.49 + }, + { + "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O", + "cid": 8956, + "name": "Compound_8956", + "mw": 316.49 + }, + { + "smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C", + "cid": 8959, + "name": "Compound_8959", + "mw": 515.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)S(=O)(=O)O)O", + "cid": 8960, + "name": "Compound_8960", + "mw": 320.28 + }, + { + "smiles": "C1CC2=C(C=CC(=C2C1)Cl)O", + "cid": 8961, + "name": "Compound_8961", + "mw": 168.62 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O", + "cid": 8964, + "name": "Compound_8964", + "mw": 785.56 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O", + "cid": 8965, + "name": "Compound_8965", + "mw": 456.35 + }, + { + "smiles": "C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1", + "cid": 8966, + "name": "Compound_8966", + "mw": 235.33 + }, + { + "smiles": "COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O", + "cid": 8969, + "name": 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"C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]", + "cid": 8978, + "name": "Compound_8978", + "mw": 576.08 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C(N6)N3)C8=CC=CC=C85)C9=CC=CC=C94", + "cid": 8979, + "name": "Compound_8979", + "mw": 514.55 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 8980, + "name": "Compound_8980", + "mw": 291.82 + }, + { + "smiles": "CC1=CC(NC2=CC=CC=C12)(C)C", + "cid": 8981, + "name": "Compound_8981", + "mw": 173.26 + }, + { + "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", + "cid": 8982, + "name": "Compound_8982", + "mw": 414.48 + }, + { + "smiles": "CC1=C(C(=O)NC(=O)N1)CO", + "cid": 8983, + "name": "Compound_8983", + "mw": 156.14 + }, + { + "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+]", + "cid": 8984, + "name": "Compound_8984", + "mw": 226.27 + }, + { + "smiles": "C(C([C@H]([C@@H](C=O)O)O)O)O", + "cid": 8985, + 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"CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 9393, + "name": "Compound_9393", + "mw": 617.71 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 9395, + "name": "Compound_9395", + "mw": 275.2 + }, + { + "smiles": "CCOP(=O)(OCC)OC=CCl", + "cid": 9396, + "name": "Compound_9396", + "mw": 214.59 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 9397, + "name": "Compound_9397", + "mw": 671.09 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)F)[N+](=O)[O-])[N+](=O)[O-])F", + "cid": 9398, + "name": "Compound_9398", + "mw": 344.25 + }, + { + "smiles": "C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]", + "cid": 9399, + "name": "Compound_9399", + "mw": 574.35 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C", + "cid": 9400, + "name": "Compound_9400", + "mw": 472.45 + }, + { + "smiles": "CC(CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C", + "cid": 9401, + "name": "Compound_9401", + "mw": 384.65 + }, + { + "smiles": "CC12CCC3C(C1CCC2N(C)CCCN(C)C)CC=C4C3(CCC(C4)O)C", + "cid": 9402, + "name": "Compound_9402", + "mw": 388.64 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O", + "cid": 9403, + "name": "Compound_9403", + "mw": 396.57 + }, + { + "smiles": "CC(C)N(C(C)C)C(=N)N.[N+](=O)(O)[O-]", + "cid": 9404, + "name": "Compound_9404", + "mw": 206.25 + }, + { + "smiles": "CC(C)N(C(C)C)C(=N)N", + "cid": 9405, + "name": "Compound_9405", + "mw": 143.23 + }, + { + "smiles": "C1=CC=C2C=C3C=C4C=C5C6=CC=CC7=C6C8=C(C=CC=C8C5=CC4=CC3=CC2=C1)C=C7", + "cid": 9406, + "name": "Compound_9406", + "mw": 402.5 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=CC4=CC=CC=C4C(=C32)C", + "cid": 9407, + "name": "Compound_9407", + "mw": 256.35 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=NC=CC(=C43)C=C2", + "cid": 9408, + "name": "Compound_9408", + "mw": 203.24 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]", + "cid": 9409, + "name": "Compound_9409", + "mw": 960.82 + }, + { + "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O.Cl", + "cid": 9410, + "name": "Compound_9410", + "mw": 303.79 + }, + { + "smiles": "CCC(C)N1C(=O)C(=C(NC1=O)C)Br", + "cid": 9411, + "name": "Compound_9411", + "mw": 261.12 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)C)Br", + "cid": 9412, + "name": "Compound_9412", + "mw": 247.09 + }, + { + "smiles": "CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C", + "cid": 9413, + "name": "Compound_9413", + "mw": 385.47 + }, + { + "smiles": "CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC", + "cid": 9414, + "name": "Compound_9414", + "mw": 222.29 + }, + { + "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O", + "cid": 9415, + "name": "Compound_9415", + "mw": 325.36 + }, + { + "smiles": "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C", + "cid": 9416, + "name": "Compound_9416", + "mw": 400.6 + }, + { + "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO", + "cid": 9417, + "name": "Compound_9417", + "mw": 363.51 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", + "cid": 9418, + "name": "Compound_9418", + "mw": 331.85 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C", + "cid": 9419, + "name": "Compound_9419", + "mw": 295.39 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=C(C=C3)OC)Cl.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 9420, + "name": "Compound_9420", + "mw": 592.18 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=C(C=C3)OC)Cl", + "cid": 9421, + "name": "Compound_9421", + "mw": 399.97 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=CC4=CC=CC=C4C=C13", + "cid": 9422, + "name": "Compound_9422", + "mw": 242.32 + }, + { + "smiles": "CCCCNC1=C2CCCCC2=NC3=CC=CC=C31", + "cid": 9423, + "name": "Compound_9423", + "mw": 254.38 + }, + { + "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]", + "cid": 9424, + "name": "Compound_9424", + "mw": 768.8 + }, + { + "smiles": "CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl", + "cid": 9425, + "name": "Compound_9425", + "mw": 553.57 + }, + { + "smiles": "CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC", + "cid": 9426, + "name": "Compound_9426", + "mw": 480.65 + }, + { + "smiles": "C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F", + "cid": 9427, + "name": "Compound_9427", + "mw": 262.19 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC4=C(C=C(C=C4)C)C=C3C=C2", + "cid": 9428, + "name": "Compound_9428", + "mw": 256.35 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", + "cid": 9429, + "name": "Compound_9429", + "mw": 446.64 + }, + { + "smiles": "CCNC1=CC=CC2=C1C=C3CCCCC3=N2", + "cid": 9430, + "name": "Compound_9430", + "mw": 226.32 + }, + { + "smiles": "CCCCCNC1=C2CCCCC2=NC3=CC=CC=C31", + "cid": 9431, + "name": "Compound_9431", + "mw": 268.4 + }, + { + "smiles": "CNC1=CC=CC2=C1C=C3CCCCC3=N2", + "cid": 9432, + "name": "Compound_9432", + "mw": 212.3 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N", + "cid": 9433, + "name": "Compound_9433", + "mw": 420.43 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 9434, + "name": "Compound_9434", + "mw": 662.55 + }, + { + "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O.C1CCC(CC1)NC2CCCCC2", + "cid": 9435, + "name": "Compound_9435", + "mw": 447.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)NC(=O)C(F)(F)F", + "cid": 9437, + "name": "Compound_9437", + "mw": 291.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)CF", + "cid": 9438, + "name": "Compound_9438", + "mw": 203.22 + }, + { + "smiles": "CCN(CCF)CC1=CC=CC2=CC=CC=C21", + "cid": 9439, + "name": "Compound_9439", + "mw": 231.31 + }, + { + "smiles": "CN(CCF)CC1=CC=CC2=CC=CC=C21", + "cid": 9440, + "name": "Compound_9440", + "mw": 217.29 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)F", + "cid": 9441, + "name": "Compound_9441", + "mw": 268.33 + }, + { + "smiles": "C1C(C(C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 9442, + "name": "Compound_9442", + "mw": 254.37 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(F)(F)F", + "cid": 9443, + "name": "Compound_9443", + "mw": 215.0 + }, + { + "smiles": "C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N", + "cid": 9444, + "name": "Compound_9444", + "mw": 244.21 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)O)Cl)Cl", + "cid": 9445, + "name": "Compound_9445", + "mw": 207.01 + }, + { + "smiles": "CC(C)OC(=O)C1=C(C=C(C=C1)N)S(=O)(=O)N", + "cid": 9446, + "name": "Compound_9446", + "mw": 258.3 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)O", + "cid": 9447, + "name": "Compound_9447", + "mw": 172.57 + }, + { + "smiles": "CN(C)C1=C(C=C(C=C1)N=NC2=CC=CC=C2)F", + "cid": 9448, + "name": "Compound_9448", + "mw": 243.28 + }, + { + "smiles": "C1=NC2=NC=NC(=C2N1)N.C1=NC2=NC=NC(=C2N1)N.OS(=O)(=O)O", + "cid": 9449, + "name": "Compound_9449", + "mw": 368.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2F", + "cid": 9450, + "name": "Compound_9450", + "mw": 146.16 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=N)N.Cl", + "cid": 9451, + "name": "Compound_9451", + "mw": 199.68 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=N)N", + "cid": 9452, + "name": "Compound_9452", + "mw": 163.22 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", + "cid": 9453, + "name": "Compound_9453", + "mw": 346.7 + }, + { + "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl", + "cid": 9454, + "name": "Compound_9454", + "mw": 415.59 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=N)N.Cl", + "cid": 9455, + "name": "Compound_9455", + "mw": 185.66 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=N)N", + "cid": 9456, + "name": "Compound_9456", + "mw": 149.2 + }, + { + "smiles": "C[C@H]([C@H](C1=CC=CC=C1)O)NC", + "cid": 9457, + "name": "Compound_9457", + "mw": 165.24 + }, + { + "smiles": "CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O", + "cid": 9458, + "name": "Compound_9458", + "mw": 248.16 + }, + { + "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=N)N.Cl", + "cid": 9459, + "name": "Compound_9459", + "mw": 261.76 + }, + { + "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=N)N", + "cid": 9460, + "name": "Compound_9460", + "mw": 225.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)F", + "cid": 9461, + "name": "Compound_9461", + "mw": 172.2 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)F)N", + "cid": 9462, + "name": "Compound_9462", + "mw": 187.22 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCF", + "cid": 9463, + "name": "Compound_9463", + "mw": 190.22 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)NC(=O)CF", + "cid": 9464, + "name": "Compound_9464", + "mw": 203.22 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)F", + "cid": 9465, + "name": "Compound_9465", + "mw": 183.18 + }, + { + "smiles": "CCCCN(CCCC)C(=O)CF", + "cid": 9466, + "name": "Compound_9466", + "mw": 189.27 + }, + { + "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)F.Cl", + "cid": 9467, + "name": "Compound_9467", + "mw": 303.81 + }, + { + "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)F", + "cid": 9468, + "name": "Compound_9468", + "mw": 267.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O.Cl", + "cid": 9469, + "name": "Compound_9469", + "mw": 250.73 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O", + "cid": 9470, + "name": "Compound_9470", + "mw": 214.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCCF", + "cid": 9471, + "name": "Compound_9471", + "mw": 196.22 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CCCCCCCCF", + "cid": 9472, + "name": "Compound_9472", + "mw": 236.33 + }, + { + "smiles": "CC(=O)OCC1=CC2=C(C=C1)OCO2", + "cid": 9473, + "name": "Compound_9473", + "mw": 194.19 + }, + { + "smiles": "C1=C(C(=CC(=C1F)F)F)F", + "cid": 9474, + "name": "Compound_9474", + "mw": 150.07 + }, + { + "smiles": "CCCCC(C(=O)O)N", + "cid": 9475, + "name": "Compound_9475", + "mw": 131.17 + }, + { + "smiles": "C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O", + "cid": 9476, + "name": "Compound_9476", + "mw": 354.31 + }, + { + "smiles": "CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 9477, + "name": "Compound_9477", + "mw": 333.6 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)N(C)C", + "cid": 9478, + "name": "Compound_9478", + "mw": 274.32 + }, + { + "smiles": "C[Si](C1=CC=CC=C1)(F)F", + "cid": 9479, + "name": "Compound_9479", + "mw": 158.22 + }, + { + "smiles": "C1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F", + "cid": 9480, + "name": "Compound_9480", + "mw": 229.12 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)Cl", + "cid": 9481, + "name": "Compound_9481", + "mw": 215.0 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(F)(F)F", + "cid": 9482, + "name": "Compound_9482", + "mw": 293.29 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C=O)C(F)(F)F", + "cid": 9483, + "name": "Compound_9483", + "mw": 187.12 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=N)N.[N+](=O)(O)[O-]", + "cid": 9484, + "name": "Compound_9484", + "mw": 234.3 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=N)N", + "cid": 9485, + "name": "Compound_9485", + "mw": 171.29 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=N)N.Cl", + "cid": 9486, + "name": "Compound_9486", + "mw": 275.78 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=N)N", + "cid": 9487, + "name": "Compound_9487", + "mw": 239.32 + }, + { + "smiles": "C1=CC(=C(C=C1C(C[NH3+])O)O)O.[Cl-]", + "cid": 9488, + "name": "Compound_9488", + "mw": 205.64 + }, + { + "smiles": "C[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", + "cid": 9489, + "name": "Compound_9489", + "mw": 219.67 + }, + { + "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I.Cl", + "cid": 9490, + "name": "Compound_9490", + "mw": 427.69 + }, + { + "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I", + "cid": 9491, + "name": "Compound_9491", + "mw": 391.22 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 9492, + "name": "Compound_9492", + "mw": 184.11 + }, + { + "smiles": "CCCN(CCC)C(=N)N.[N+](=O)(O)[O-]", + "cid": 9493, + "name": "Compound_9493", + "mw": 206.25 + }, + { + "smiles": "CCCN(CCC)C(=N)N", + "cid": 9494, + "name": "Compound_9494", + "mw": 143.23 + }, + { + "smiles": "CCCCN(CCCC)C(=N)N.[N+](=O)(O)[O-]", + "cid": 9495, + "name": "Compound_9495", + "mw": 234.3 + }, + { + "smiles": "CCCCN(CCCC)C(=N)N", + "cid": 9496, + "name": "Compound_9496", + "mw": 171.29 + }, + { + "smiles": "CC(=NO)C1=CC=C(C=C1)F", + "cid": 9497, + "name": "Compound_9497", + "mw": 153.16 + }, + { + "smiles": "C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C1", + "cid": 9498, + "name": "Compound_9498", + "mw": 247.25 + }, + { + "smiles": "C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC1", + "cid": 9499, + "name": "Compound_9499", + "mw": 261.28 + }, + { + "smiles": "C1=CC(=NC=C1C(=O)N)N", + "cid": 9500, + "name": "Compound_9500", + "mw": 137.14 + }, + { + "smiles": "CN(C)C(=O)NC1=CC(=CC=C1)F", + "cid": 9501, + "name": "Compound_9501", + "mw": 182.2 + }, + { + "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", + "cid": 9502, + "name": "Compound_9502", + "mw": 249.1 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1)OC(=O)NC)C(C)C", + "cid": 9503, + "name": "Compound_9503", + "mw": 235.33 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CF", + "cid": 9504, + "name": "Compound_9504", + "mw": 153.16 + }, + { + "smiles": "CN(CC1=CC=CC=C1)C(=N)N.Cl", + "cid": 9505, + "name": "Compound_9505", + "mw": 199.68 + }, + { + "smiles": "CN(CC1=CC=CC=C1)C(=N)N", + "cid": 9506, + "name": "Compound_9506", + "mw": 163.22 + }, + { + "smiles": "CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 9507, + "name": "Compound_9507", + "mw": 426.39 + }, + { + "smiles": "CC1=CC(=NC(=O)N1)C", + "cid": 9508, + "name": "Compound_9508", + "mw": 124.14 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 9509, + "name": "Compound_9509", + "mw": 302.25 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NCC(F)F", + "cid": 9510, + "name": "Compound_9510", + "mw": 191.61 + }, + { + "smiles": "CCCCC(CC)COC(=O)CF", + "cid": 9511, + "name": "Compound_9511", + "mw": 190.26 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2F", + "cid": 9512, + "name": "Compound_9512", + "mw": 243.28 + }, + { + "smiles": "C1CCN(CC1)CCC2=CC=CC=C2", + "cid": 9513, + "name": "Compound_9513", + "mw": 189.3 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)F", + "cid": 9514, + "name": "Compound_9514", + "mw": 182.2 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)CF", + "cid": 9515, + "name": "Compound_9515", + "mw": 183.18 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)F", + "cid": 9516, + "name": "Compound_9516", + "mw": 243.28 + }, + { + "smiles": "C(CCCC(=O)OCCF)CCCF", + "cid": 9517, + "name": "Compound_9517", + "mw": 208.25 + }, + { + "smiles": "CCOC(=O)CCCCCCCF", + "cid": 9518, + "name": "Compound_9518", + "mw": 190.26 + }, + { + "smiles": "C(CCC(=O)CF)CCF", + "cid": 9519, + "name": "Compound_9519", + "mw": 150.17 + }, + { + "smiles": "COC(=O)CCCCCF", + "cid": 9520, + "name": "Compound_9520", + "mw": 148.18 + }, + { + "smiles": "C(CN)N.Cl.Cl", + "cid": 9521, + "name": "Compound_9521", + "mw": 133.02 + }, + { + "smiles": "C[N+](C)(C)CCF.[Br-]", + "cid": 9523, + "name": "Compound_9523", + "mw": 186.07 + }, + { + "smiles": "C(=C[As](=O)(Cl)Cl)Cl", + "cid": 9525, + "name": "Compound_9525", + "mw": 223.32 + }, + { + "smiles": "COS(=O)(=O)C(F)(F)F", + "cid": 9526, + "name": "Compound_9526", + "mw": 164.1 + }, + { + "smiles": "CC(C)(CCCCF)CCC(=O)O", + "cid": 9527, + "name": "Compound_9527", + "mw": 190.26 + }, + { + "smiles": "C(C(F)(F)F)OCC(F)(F)F", + "cid": 9528, + "name": "Compound_9528", + "mw": 182.06 + }, + { + "smiles": "CCOCCP(=S)(C1=CC=C(C=C1)C)S", + "cid": 9529, + "name": "Compound_9529", + "mw": 260.36 + }, + { + "smiles": "CCOC(=O)CC(=O)CCCCCF", + "cid": 9530, + "name": "Compound_9530", + "mw": 204.24 + }, + { + "smiles": "C(CCCF)CCC(=O)CCCCCF", + "cid": 9531, + "name": "Compound_9531", + "mw": 220.3 + }, + { + "smiles": "C(CCN)CN.Cl.Cl", + "cid": 9532, + "name": "Compound_9532", + "mw": 161.08 + }, + { + "smiles": "C(CCl)NCCCl", + "cid": 9533, + "name": "Compound_9533", + "mw": 142.03 + }, + { + "smiles": "C(CCCF)CCC(=O)O", + "cid": 9534, + "name": "Compound_9534", + "mw": 148.18 + }, + { + "smiles": "CC(=O)OCCCCCF", + "cid": 9535, + "name": "Compound_9535", + "mw": 148.18 + }, + { + "smiles": "CCCCCCCCC(=O)CF", + "cid": 9536, + "name": "Compound_9536", + "mw": 174.26 + }, + { + "smiles": "C(CCCF)CCC#N", + "cid": 9537, + "name": "Compound_9537", + "mw": 129.18 + }, + { + "smiles": "CC(=O)CCCCCCCCF", + "cid": 9538, + "name": "Compound_9538", + "mw": 174.26 + }, + { + "smiles": "C(CCNCCCN)CN.Cl.Cl.Cl", + "cid": 9539, + "name": "Compound_9539", + "mw": 254.63 + }, + { + "smiles": "C(CCCF)CCN=C=S", + "cid": 9540, + "name": "Compound_9540", + "mw": 161.25 + }, + { + "smiles": "CCCCCCCCCCF", + "cid": 9541, + "name": "Compound_9541", + "mw": 160.28 + }, + { + "smiles": "C(CCCCC(=O)O)CCCCF", + "cid": 9542, + "name": "Compound_9542", + "mw": 190.26 + }, + { + "smiles": "C(CCCCCBr)CCCCF", + "cid": 9543, + "name": "Compound_9543", + "mw": 239.17 + }, + { + "smiles": "C(CCCCCCl)CCCCF", + "cid": 9544, + "name": "Compound_9544", + "mw": 194.72 + }, + { + "smiles": "C(CCCCCF)CCCCF", + "cid": 9545, + "name": "Compound_9545", + "mw": 178.27 + }, + { + "smiles": "C(CCCCCF)CCCCO", + "cid": 9546, + "name": "Compound_9546", + "mw": 176.27 + }, + { + "smiles": "CCCCCCCCCC(=O)F", + "cid": 9547, + "name": "Compound_9547", + "mw": 174.26 + }, + { + "smiles": "CCCCCCCCCCCCF", + "cid": 9548, + "name": "Compound_9548", + "mw": 188.33 + }, + { + "smiles": "C([N+](=O)[O-])(F)(F)F", + "cid": 9551, + "name": "Compound_9551", + "mw": 115.01 + }, + { + "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F", + "cid": 9552, + "name": "Compound_9552", + "mw": 400.06 + }, + { + "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", + "cid": 9553, + "name": "Compound_9553", + "mw": 388.04 + }, + { + "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", + "cid": 9554, + "name": "Compound_9554", + "mw": 414.06 + }, + { + "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", + "cid": 9555, + "name": "Compound_9555", + "mw": 514.08 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F", + "cid": 9556, + "name": "Compound_9556", + "mw": 289.15 + }, + { + "smiles": "[B-](F)(F)(F)F.CCC[N+](CCC)(CCC)CCC", + "cid": 9558, + "name": "Compound_9558", + "mw": 273.17 + }, + { + "smiles": "CC(=CC(=O)OC)OP(=O)(OC)OC", + "cid": 9560, + "name": "Compound_9560", + "mw": 224.15 + }, + { + "smiles": "C(C(C(F)(F)F)Cl)Cl", + "cid": 9561, + "name": "Compound_9561", + "mw": 166.96 + }, + { + "smiles": "CC12C[C@@H]([C@]3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O", + "cid": 9562, + "name": "Compound_9562", + "mw": 378.44 + }, + { + "smiles": "CC(=O)OCC(=O)C1(CCC2C1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=CC43C)F)O)C)O", + "cid": 9563, + "name": "Compound_9563", + "mw": 420.48 + }, + { + "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N", + "cid": 9564, + "name": "Compound_9564", + "mw": 271.34 + }, + { + "smiles": "COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2", + "cid": 9565, + "name": "Compound_9565", + "mw": 309.35 + }, + { + "smiles": "C(CF)OC(C(Cl)(Cl)Cl)Cl", + "cid": 9566, + "name": "Compound_9566", + "mw": 229.89 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl", + "cid": 9567, + "name": "Compound_9567", + "mw": 270.72 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.Cl", + "cid": 9568, + "name": "Compound_9568", + "mw": 305.85 + }, + { + "smiles": "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O", + "cid": 9569, + "name": "Compound_9569", + "mw": 1188.4 + }, + { + "smiles": "CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", + "cid": 9570, + "name": "Compound_9570", + "mw": 298.32 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)N(CCCl)CCCl", + "cid": 9571, + "name": "Compound_9571", + "mw": 305.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCF", + "cid": 9573, + "name": "Compound_9573", + "mw": 233.24 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2F)F)F", + "cid": 9574, + "name": "Compound_9574", + "mw": 279.26 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)F", + "cid": 9575, + "name": "Compound_9575", + "mw": 241.26 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)F", + "cid": 9576, + "name": "Compound_9576", + "mw": 192.24 + }, + { + "smiles": "C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N", + "cid": 9577, + "name": "Compound_9577", + "mw": 222.22 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)Br)F)F)F", + "cid": 9578, + "name": "Compound_9578", + "mw": 246.96 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)Cl)F)F)F", + "cid": 9579, + "name": "Compound_9579", + "mw": 202.51 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)F", + "cid": 9580, + "name": "Compound_9580", + "mw": 144.58 + }, + { + "smiles": "C[C@@H]([C@H](C1=CC=CC=C1)O)NC.Cl", + "cid": 9581, + "name": "Compound_9581", + "mw": 201.7 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)F", + "cid": 9582, + "name": "Compound_9582", + "mw": 218.2 + }, + { + "smiles": "C1=CC=C(C(=C1)F)Cl", + "cid": 9583, + "name": "Compound_9583", + "mw": 130.55 + }, + { + "smiles": "C1=CC=C(C(=C1)N)F", + "cid": 9584, + "name": "Compound_9584", + "mw": 111.12 + }, + { + "smiles": "CCNCC(C1=CC(=CC=C1)F)O.Br", + "cid": 9585, + "name": "Compound_9585", + "mw": 264.14 + }, + { + "smiles": "CCNCC(C1=CC(=CC=C1)F)O", + "cid": 9586, + "name": "Compound_9586", + "mw": 183.23 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=CC(=C2)F)F", + "cid": 9587, + "name": "Compound_9587", + "mw": 261.27 + }, + { + "smiles": "C1=CC(=CC=C1F)S(=O)(=O)Cl", + "cid": 9588, + "name": "Compound_9588", + "mw": 194.61 + }, + { + "smiles": "CC(=O)C1=CN=CC=C1", + "cid": 9589, + "name": "Compound_9589", + "mw": 121.14 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])F", + "cid": 9590, + "name": "Compound_9590", + "mw": 141.1 + }, + { + "smiles": "C1=CC=C(C=C1)CF", + "cid": 9591, + "name": "Compound_9591", + "mw": 110.13 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC(=C2)F)F", + "cid": 9592, + "name": "Compound_9592", + "mw": 261.27 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CF)Br", + "cid": 9593, + "name": "Compound_9593", + "mw": 232.05 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)F", + "cid": 9594, + "name": "Compound_9594", + "mw": 153.16 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)C(F)(F)F", + "cid": 9595, + "name": "Compound_9595", + "mw": 203.16 + }, + { + "smiles": "C1=CC=C(C=C1)NCC(F)(F)F", + "cid": 9596, + "name": "Compound_9596", + "mw": 175.15 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)F)F", + "cid": 9597, + "name": "Compound_9597", + "mw": 261.27 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)F)F", + "cid": 9598, + "name": "Compound_9598", + "mw": 261.27 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)F.Cl", + "cid": 9599, + "name": "Compound_9599", + "mw": 305.78 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)F", + "cid": 9600, + "name": "Compound_9600", + "mw": 269.32 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)F", + "cid": 9601, + "name": "Compound_9601", + "mw": 153.16 + }, + { + "smiles": "C1=CC(=CC=C1CCl)F", + "cid": 9602, + "name": "Compound_9602", + "mw": 144.58 + }, + { + "smiles": "CC1=CC=C(C=C1)F", + "cid": 9603, + "name": "Compound_9603", + "mw": 110.13 + }, + { + "smiles": "C1=CC(=CC=C1F)Cl", + "cid": 9604, + "name": "Compound_9604", + "mw": 130.55 + }, + { + "smiles": "C1=CC(=CC=C1F)I", + "cid": 9605, + "name": "Compound_9605", + "mw": 222.0 + }, + { + "smiles": "CC1=CC(=CC=C1)F", + "cid": 9606, + "name": "Compound_9606", + "mw": 110.13 + }, + { + "smiles": "CCOC(=O)CC(=O)CCCCCCCCCF", + "cid": 9607, + "name": "Compound_9607", + "mw": 260.35 + }, + { + "smiles": "CC(=C)C(=O)OCC(F)(F)F", + "cid": 9608, + "name": "Compound_9608", + "mw": 168.11 + }, + { + "smiles": "CCSCC", + "cid": 9609, + "name": "Compound_9609", + "mw": 90.19 + }, + { + "smiles": "C(CN)C#N.C(=CC(=O)O)C(=O)O", + "cid": 9610, + "name": "Compound_9610", + "mw": 186.17 + }, + { + "smiles": "CCOC(=O)CCCCCCCCCF", + "cid": 9611, + "name": "Compound_9611", + "mw": 218.31 + }, + { + "smiles": "C#CCCCCCF", + "cid": 9612, + "name": "Compound_9612", + "mw": 114.16 + }, + { + "smiles": "C(CCF)CN=C=O", + "cid": 9613, + "name": "Compound_9613", + "mw": 117.12 + }, + { + "smiles": "C(CCCN)CCCF", + "cid": 9614, + "name": "Compound_9614", + "mw": 133.21 + }, + { + "smiles": "COCCCCCCF", + "cid": 9615, + "name": "Compound_9615", + "mw": 134.19 + }, + { + "smiles": "C(CCCC(=O)O)CCCF", + "cid": 9616, + "name": "Compound_9616", + "mw": 162.2 + }, + { + "smiles": "C(CCCCCCBr)CCCCCF", + "cid": 9617, + "name": "Compound_9617", + "mw": 267.23 + }, + { + "smiles": "C(CCCCCCF)CCCCCF", + "cid": 9618, + "name": "Compound_9618", + "mw": 206.32 + }, + { + "smiles": "C(CCCCCCF)CCCCCO", + "cid": 9619, + "name": "Compound_9619", + "mw": 204.33 + }, + { + "smiles": "B(F)(F)F.COC", + "cid": 9621, + "name": "Compound_9621", + "mw": 113.88 + }, + { + "smiles": "C(=O)(F)Cl", + "cid": 9622, + "name": "Compound_9622", + "mw": 82.46 + }, + { + "smiles": "C(=O)(F)F", + "cid": 9623, + "name": "Compound_9623", + "mw": 66.01 + }, + { + "smiles": "C(F)(Cl)(Cl)Br", + "cid": 9624, + "name": "Compound_9624", + "mw": 181.82 + }, + { + "smiles": "C(F)(F)(Cl)Br", + "cid": 9625, + "name": "Compound_9625", + "mw": 165.36 + }, + { + "smiles": "CC(C)(C)F", + "cid": 9626, + "name": "Compound_9626", + "mw": 76.11 + }, + { + "smiles": "C[Si](C)(F)F", + "cid": 9627, + "name": "Compound_9627", + "mw": 96.15 + }, + { + "smiles": "C(C(F)(F)Br)(F)Cl", + "cid": 9628, + "name": "Compound_9628", + "mw": 197.38 + }, + { + "smiles": "C(=O)(C(Cl)(Cl)Cl)F", + "cid": 9629, + "name": "Compound_9629", + "mw": 165.38 + }, + { + "smiles": "C(C(F)(F)Cl)(Cl)Cl", + "cid": 9630, + "name": "Compound_9630", + "mw": 169.39 + }, + { + "smiles": "C(C(F)(F)Cl)(F)Cl", + "cid": 9631, + "name": "Compound_9631", + "mw": 152.93 + }, + { + "smiles": "C(C(F)(F)Cl)(F)F", + "cid": 9632, + "name": "Compound_9632", + "mw": 136.47 + }, + { + "smiles": "C(C(F)(F)F)(F)F", + "cid": 9633, + "name": "Compound_9633", + "mw": 120.02 + }, + { + "smiles": "C(C(F)(Cl)Br)(F)(F)Br", + "cid": 9634, + "name": "Compound_9634", + "mw": 276.28 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(F)(F)F", + "cid": 9635, + "name": "Compound_9635", + "mw": 187.37 + }, + { + "smiles": "C(C(F)(F)I)(F)(F)F", + "cid": 9636, + "name": "Compound_9636", + "mw": 245.92 + }, + { + "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F", + "cid": 9637, + "name": "Compound_9637", + "mw": 350.05 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F", + "cid": 9638, + "name": "Compound_9638", + "mw": 238.02 + }, + { + "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", + "cid": 9639, + "name": "Compound_9639", + "mw": 338.04 + }, + { + "smiles": "C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 9640, + "name": "Compound_9640", + "mw": 300.04 + }, + { + "smiles": "C(C(C(C(C(F)F)(F)F)(F)F)(F)F)O", + "cid": 9641, + "name": "Compound_9641", + "mw": 232.07 + }, + { + "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C", + "cid": 9642, + "name": "Compound_9642", + "mw": 494.53 + }, + { + "smiles": "C1(C(C(C1(F)Cl)(F)Cl)(F)F)(F)F", + "cid": 9643, + "name": "Compound_9643", + "mw": 232.94 + }, + { + "smiles": "CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F", + "cid": 9644, + "name": "Compound_9644", + "mw": 242.09 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl", + "cid": 9645, + "name": "Compound_9645", + "mw": 337.8 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O", + "cid": 9646, + "name": "Compound_9646", + "mw": 301.34 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4(C3CCC4=O)C)O)F", + "cid": 9647, + "name": "Compound_9647", + "mw": 320.4 + }, + { + "smiles": "CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4", + "cid": 9648, + "name": "Compound_9648", + "mw": 392.54 + }, + { + "smiles": "COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC", + "cid": 9649, + "name": "Compound_9649", + "mw": 394.47 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC", + "cid": 9650, + "name": "Compound_9650", + "mw": 260.29 + }, + { + "smiles": "CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O", + "cid": 9651, + "name": "Compound_9651", + "mw": 287.36 + }, + { + "smiles": "C[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CS2)O.[I-]", + "cid": 9652, + "name": "Compound_9652", + "mw": 403.33 + }, + { + "smiles": "C[N+](C)(C)CC1CCCCC1(C2=CC=C(C=C2)Cl)O.[I-]", + "cid": 9654, + "name": "Compound_9654", + "mw": 409.74 + }, + { + "smiles": "CC=CC(CC[N+](C)(C)C)(C1=CC=C(C=C1)OC)O.[I-]", + "cid": 9656, + "name": "Compound_9656", + "mw": 391.29 + }, + { + "smiles": "C(C(F)(F)F)(OC(C(F)(F)F)(F)F)(F)F", + "cid": 9658, + "name": "Compound_9658", + "mw": 254.02 + }, + { + "smiles": "CCCCOC(C(F)F)(F)F", + "cid": 9659, + "name": "Compound_9659", + "mw": 174.14 + }, + { + "smiles": "CC[Si](CC)(CC)F", + "cid": 9660, + "name": "Compound_9660", + "mw": 134.27 + }, + { + "smiles": "C#CCC1(CCCCC1)OC(=O)N", + "cid": 9661, + "name": "Compound_9661", + "mw": 181.23 + }, + { + "smiles": "C(=C(F)Cl)F", + "cid": 9662, + "name": "Compound_9662", + "mw": 98.48 + }, + { + "smiles": "C(C(=O)Cl)F", + "cid": 9663, + "name": "Compound_9663", + "mw": 96.49 + }, + { + "smiles": "C(=C(F)F)Cl", + "cid": 9664, + "name": "Compound_9664", + "mw": 98.48 + }, + { + "smiles": "C(=C(F)F)F", + "cid": 9665, + "name": "Compound_9665", + "mw": 82.02 + }, + { + "smiles": "C(C(Cl)Cl)(F)Cl", + "cid": 9666, + "name": "Compound_9666", + "mw": 151.4 + }, + { + "smiles": "C(C(F)F)(F)F", + "cid": 9667, + "name": "Compound_9667", + "mw": 102.03 + }, + { + "smiles": "C(=O)(C(=O)F)F", + "cid": 9668, + "name": "Compound_9668", + "mw": 94.02 + }, + { + "smiles": "C[C@@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O", + "cid": 9669, + "name": "Compound_9669", + "mw": 285.43 + }, + { + "smiles": "C[N+](C)(C)CCC(CC=C)(C1=CC=C(C=C1)F)O.[I-]", + "cid": 9670, + "name": "Compound_9670", + "mw": 379.26 + }, + { + "smiles": "COC(=C(C(F)(F)F)C(F)(F)F)F", + "cid": 9672, + "name": "Compound_9672", + "mw": 212.06 + }, + { + "smiles": "COC(=O)C(C(F)(F)F)C(F)(F)F", + "cid": 9673, + "name": "Compound_9673", + "mw": 210.07 + }, + { + "smiles": "CCOC(=C(C(F)(F)F)C(F)(F)F)F", + "cid": 9674, + "name": "Compound_9674", + "mw": 226.09 + }, + { + "smiles": "CC(CCCNCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@]3(CC[C@H](C4)O)C)O)C", + "cid": 9675, + "name": "Compound_9675", + "mw": 435.65 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=CON=C5C4)C", + "cid": 9676, + "name": "Compound_9676", + "mw": 329.48 + }, + { + "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C", + "cid": 9677, + "name": "Compound_9677", + "mw": 428.66 + }, + { + "smiles": "C(=C(C(F)(F)F)F)(C(F)(F)F)F", + "cid": 9678, + "name": "Compound_9678", + "mw": 200.03 + }, + { + "smiles": "C1=NC(=C(N1)C(=O)N)N", + "cid": 9679, + "name": "Compound_9679", + "mw": 126.12 + }, + { + "smiles": "CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C", + "cid": 9681, + "name": "Compound_9681", + "mw": 353.47 + }, + { + "smiles": "C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[I-]", + "cid": 9682, + "name": "Compound_9682", + "mw": 460.81 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O", + "cid": 9684, + "name": "Compound_9684", + "mw": 288.39 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O", + "cid": 9685, + "name": "Compound_9685", + "mw": 286.37 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O", + "cid": 9686, + "name": "Compound_9686", + "mw": 300.4 + }, + { + "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC", + "cid": 9687, + "name": "Compound_9687", + "mw": 469.39 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C=CC2=O", + "cid": 9688, + "name": "Compound_9688", + "mw": 184.19 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C3=CC=CC=CC3=NC2=O", + "cid": 9689, + "name": "Compound_9689", + "mw": 236.27 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F", + "cid": 9690, + "name": "Compound_9690", + "mw": 277.24 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O", + "cid": 9691, + "name": "Compound_9691", + "mw": 352.47 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)CCN)N", + "cid": 9692, + "name": "Compound_9692", + "mw": 164.21 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OC(C)C[N+](C)(C)C.O.[Cl-]", + "cid": 9693, + "name": "Compound_9693", + "mw": 275.82 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O", + "cid": 9695, + "name": "Compound_9695", + "mw": 239.27 + }, + { + "smiles": "C1=C(C(=C(C(=C1F)F)F)F)F", + "cid": 9696, + "name": "Compound_9696", + "mw": 168.06 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)F)F", + "cid": 9697, + "name": "Compound_9697", + "mw": 174.11 + }, + { + "smiles": "CC1=C(C2=C(CCC(O2)(C)CCCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C", + "cid": 9698, + "name": "Compound_9698", + "mw": 444.74 + }, + { + "smiles": "CCN(CC)C(=O)CF", + "cid": 9699, + "name": "Compound_9699", + "mw": 133.17 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O", + "cid": 9700, + "name": "Compound_9700", + "mw": 322.21 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)O)O)NC", + "cid": 9701, + "name": "Compound_9701", + "mw": 181.23 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C", + "cid": 9702, + "name": "Compound_9702", + "mw": 240.35 + }, + { + "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl", + "cid": 9703, + "name": "Compound_9703", + "mw": 257.76 + }, + { + "smiles": "C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl.Cl.Cl", + "cid": 9704, + "name": "Compound_9704", + "mw": 464.31 + }, + { + "smiles": "C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl", + "cid": 9705, + "name": "Compound_9705", + "mw": 391.39 + }, + { + "smiles": "C1=CC=C(C(=C1)F)F", + "cid": 9706, + "name": "Compound_9706", + "mw": 114.09 + }, + { + "smiles": "C1=CC=C(C(=C1)O)F", + "cid": 9707, + "name": "Compound_9707", + "mw": 112.1 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)F", + "cid": 9708, + "name": "Compound_9708", + "mw": 145.56 + }, + { + "smiles": "C1=CC(=C(C=C1F)F)N", + "cid": 9709, + "name": "Compound_9709", + "mw": 129.11 + }, + { + "smiles": "CC(C)S[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O", + "cid": 9711, + "name": "Compound_9711", + "mw": 238.3 + }, + { + "smiles": "C1=CC=C(C=C1)[Si](F)(F)F", + "cid": 9712, + "name": "Compound_9712", + "mw": 162.19 + }, + { + "smiles": "C1(=NC(=NC(=N1)F)F)C(F)(F)F", + "cid": 9713, + "name": "Compound_9713", + "mw": 185.05 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(F)(F)F", + "cid": 9714, + "name": "Compound_9714", + "mw": 255.2 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(F)(F)F)C(F)(F)F)C(F)(F)F", + "cid": 9715, + "name": "Compound_9715", + "mw": 285.07 + }, + { + "smiles": "C1=CC=C(C=C1)[As](F)F", + "cid": 9716, + "name": "Compound_9716", + "mw": 190.02 + }, + { + "smiles": "C1=CC=C(C=C1)[N+]#N.F[P-](F)(F)(F)(F)F", + "cid": 9717, + "name": "Compound_9717", + "mw": 250.08 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl", + "cid": 9719, + "name": "Compound_9719", + "mw": 349.14 + }, + { + "smiles": "C1=CC(=CC(=C1)NC2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F", + "cid": 9720, + "name": "Compound_9720", + "mw": 282.22 + }, + { + "smiles": "C1=CC=C(C=C1)SC(=O)CF", + "cid": 9721, + "name": "Compound_9721", + "mw": 170.21 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OCC(F)(F)F", + "cid": 9722, + "name": "Compound_9722", + "mw": 219.16 + }, + { + "smiles": "C1CCC(=NNC(=O)C(=O)NN=C2CCCCC2)CC1", + "cid": 9723, + "name": "Compound_9723", + "mw": 278.36 + }, + { + "smiles": "C[N+](C)(C)CCOC1=CC=CC=C1.[Br-]", + "cid": 9724, + "name": "Compound_9724", + "mw": 260.18 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CF)[N+](=O)[O-]", + "cid": 9726, + "name": "Compound_9726", + "mw": 198.15 + }, + { + "smiles": "CNCCC1=CC=C(C=C1)O", + "cid": 9727, + "name": "Compound_9727", + "mw": 151.21 + }, + { + "smiles": "CCOC(=O)C=CCF", + "cid": 9728, + "name": "Compound_9728", + "mw": 132.13 + }, + { + "smiles": "C(CC(=O)OCCCl)CF", + "cid": 9729, + "name": "Compound_9729", + "mw": 168.59 + }, + { + "smiles": "C(CC(=O)OCCF)CF", + "cid": 9730, + "name": "Compound_9730", + "mw": 152.14 + }, + { + "smiles": "C1=CC(=CC=C1N)F", + "cid": 9731, + "name": "Compound_9731", + "mw": 111.12 + }, + { + "smiles": "C1=CC(=CC=C1O)F", + "cid": 9732, + "name": "Compound_9732", + "mw": 112.1 + }, + { + "smiles": "CC(C)CNC(=O)CF", + "cid": 9733, + "name": "Compound_9733", + "mw": 133.17 + }, + { + "smiles": "C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+]", + "cid": 9734, + "name": "Compound_9734", + "mw": 160.04 + }, + { + "smiles": "C(CCC(=O)O)CCF", + "cid": 9736, + "name": "Compound_9736", + "mw": 134.15 + }, + { + "smiles": "C(CF)O", + "cid": 9737, + "name": "Compound_9737", + "mw": 64.06 + }, + { + "smiles": "CC(C)NP(=O)(NC(C)C)F", + "cid": 9738, + "name": "Compound_9738", + "mw": 182.18 + }, + { + "smiles": "C(CCS(=O)(=O)Cl)CF", + "cid": 9739, + "name": "Compound_9739", + "mw": 174.62 + }, + { + "smiles": "C(C#N)C(=O)O", + "cid": 9740, + "name": "Compound_9740", + "mw": 85.06 + }, + { + "smiles": "C1=CC(=CC(=C1)F)F", + "cid": 9741, + "name": "Compound_9741", + "mw": 114.09 + }, + { + "smiles": "C1=CC(=CC(=C1)F)N", + "cid": 9742, + "name": "Compound_9742", + "mw": 111.12 + }, + { + "smiles": "C1=CC(=CC(=C1)F)O", + "cid": 9743, + "name": "Compound_9743", + "mw": 112.1 + }, + { + "smiles": "CCOC(=O)CC(=O)CF", + "cid": 9744, + "name": "Compound_9744", + "mw": 148.13 + }, + { + "smiles": "C1=C(C=C(C=C1F)F)F", + "cid": 9745, + "name": "Compound_9745", + "mw": 132.08 + }, + { + "smiles": "C1=CC=NC(=C1)F", + "cid": 9746, + "name": "Compound_9746", + "mw": 97.09 + }, + { + "smiles": "C(CCCS(=O)(=O)Cl)CCF", + "cid": 9747, + "name": "Compound_9747", + "mw": 202.68 + }, + { + "smiles": "C(CCCS(=O)(=O)F)CCF", + "cid": 9748, + "name": "Compound_9748", + "mw": 186.22 + }, + { + "smiles": "CCOC(=O)CNC(=O)CF", + "cid": 9749, + "name": "Compound_9749", + "mw": 163.15 + }, + { + "smiles": "C(C[C@@H](C(=O)O)N)CNC(=O)N", + "cid": 9750, + "name": "Compound_9750", + "mw": 175.19 + }, + { + "smiles": "C(COC(=O)CF)OC(=O)CF", + "cid": 9751, + "name": "Compound_9751", + "mw": 182.12 + }, + { + "smiles": "C(CCF)C[N+](=O)[O-]", + "cid": 9752, + "name": "Compound_9752", + "mw": 121.11 + }, + { + "smiles": "C(CCF)CF", + "cid": 9753, + "name": "Compound_9753", + "mw": 94.1 + }, + { + "smiles": "C(CCI)CF", + "cid": 9754, + "name": "Compound_9754", + "mw": 202.01 + }, + { + "smiles": "C(CCF)CO", + "cid": 9755, + "name": "Compound_9755", + "mw": 92.11 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Ni+2]", + "cid": 9756, + "name": "Compound_9756", + "mw": 176.78 + }, + { + "smiles": "CC(=O)NCCCCF", + "cid": 9757, + "name": "Compound_9757", + "mw": 133.17 + }, + { + "smiles": "CC(=O)OCCCCF", + "cid": 9758, + "name": "Compound_9758", + "mw": 134.15 + }, + { + "smiles": "CC(=O)SCCCCF", + "cid": 9759, + "name": "Compound_9759", + "mw": 150.22 + }, + { + "smiles": "CCCCCCF", + "cid": 9760, + "name": "Compound_9760", + "mw": 104.17 + }, + { + "smiles": "C=CCCCCF", + "cid": 9761, + "name": "Compound_9761", + "mw": 102.15 + }, + { + "smiles": "C#CCCCCF", + "cid": 9762, + "name": "Compound_9762", + "mw": 100.14 + }, + { + "smiles": "C(COCCF)O", + "cid": 9763, + "name": "Compound_9763", + "mw": 108.11 + }, + { + "smiles": "CCOC(=O)CCCCCCCCCCCF", + "cid": 9764, + "name": "Compound_9764", + "mw": 246.37 + }, + { + "smiles": "C(CCCBr)CCF", + "cid": 9765, + "name": "Compound_9765", + "mw": 183.06 + }, + { + "smiles": "C(CCCI)CCF", + "cid": 9766, + "name": "Compound_9766", + "mw": 230.06 + }, + { + "smiles": "C(CCC#N)CCF", + "cid": 9767, + "name": "Compound_9767", + "mw": 115.15 + }, + { + "smiles": "C(CCCF)CCO", + "cid": 9768, + "name": "Compound_9768", + "mw": 120.17 + }, + { + "smiles": "C(CCC=O)CCF", + "cid": 9769, + "name": "Compound_9769", + "mw": 118.15 + }, + { + "smiles": "COCCCCCF", + "cid": 9770, + "name": "Compound_9770", + "mw": 120.17 + }, + { + "smiles": "C(COCCOCCF)O", + "cid": 9771, + "name": "Compound_9771", + "mw": 152.16 + }, + { + "smiles": "C(C(F)(F)F)N.Cl", + "cid": 9772, + "name": "Compound_9772", + "mw": 135.52 + }, + { + "smiles": "C(C(F)(F)F)N", + "cid": 9773, + "name": "Compound_9773", + "mw": 99.06 + }, + { + "smiles": "CC(C(F)(F)F)O", + "cid": 9774, + "name": "Compound_9774", + "mw": 114.07 + }, + { + "smiles": "C(C(F)(Cl)Cl)(F)(F)F", + "cid": 9775, + "name": "Compound_9775", + "mw": 170.92 + }, + { + "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)O", + "cid": 9776, + "name": "Compound_9776", + "mw": 200.05 + }, + { + "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O", + "cid": 9777, + "name": "Compound_9777", + "mw": 214.04 + }, + { + "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 9778, + "name": "Compound_9778", + "mw": 370.05 + }, + { + "smiles": "C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", + "cid": 9779, + "name": "Compound_9779", + "mw": 432.1 + }, + { + "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)N=C=O", + "cid": 9780, + "name": "Compound_9780", + "mw": 225.06 + }, + { + "smiles": "CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)CC4)C)F)O)C)C(=O)C", + "cid": 9781, + "name": "Compound_9781", + "mw": 362.49 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C", + "cid": 9782, + "name": "Compound_9782", + "mw": 392.47 + }, + { + "smiles": "COC(=O)C(C(F)(F)F)(F)F", + "cid": 9783, + "name": "Compound_9783", + "mw": 178.06 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC(=CC=C2)Cl", + "cid": 9784, + "name": "Compound_9784", + "mw": 266.68 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)O", + "cid": 9785, + "name": "Compound_9785", + "mw": 248.24 + }, + { + "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)F", + "cid": 9786, + "name": "Compound_9786", + "mw": 369.03 + }, + { + "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 9787, + "name": "Compound_9787", + "mw": 1313.43 + }, + { + "smiles": "C(C(=O)O)(F)F", + "cid": 9788, + "name": "Compound_9788", + "mw": 96.03 + }, + { + "smiles": "C=C(C#N)C(F)(F)F", + "cid": 9789, + "name": "Compound_9789", + "mw": 121.06 + }, + { + "smiles": "CC(C(CCl)Cl)(F)F", + "cid": 9790, + "name": "Compound_9790", + "mw": 162.99 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C", + "cid": 9791, + "name": "Compound_9791", + "mw": 300.4 + }, + { + "smiles": "CC1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F)C", + "cid": 9792, + "name": "Compound_9792", + "mw": 394.48 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)F)C", + "cid": 9793, + "name": "Compound_9793", + "mw": 376.47 + }, + { + "smiles": "CCOC(=O)C(F)(F)F", + "cid": 9794, + "name": "Compound_9794", + "mw": 142.08 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)[N+](=O)[O-]", + "cid": 9795, + "name": "Compound_9795", + "mw": 191.11 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)C(=O)O)F", + "cid": 9796, + "name": "Compound_9796", + "mw": 158.1 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C(C5=CC=CC(=C53)C=C2)C6=CC=CC7=C6C8=C(C=CC=C84)C=C7", + "cid": 9797, + "name": "Compound_9797", + "mw": 376.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=CC=CC6=C5C7=C(C=CC=C74)C=C6", + "cid": 9798, + "name": "Compound_9798", + "mw": 352.44 + }, + { + "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)CCC4(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)F", + "cid": 9799, + "name": "Compound_9799", + "mw": 394.48 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", + "cid": 9800, + "name": "Compound_9800", + "mw": 598.17 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 9801, + "name": "Compound_9801", + "mw": 329.49 + }, + { + "smiles": "C1C2=C(C=CC(=C2)NC(=O)C(F)(F)F)C3=C1C=C(C=C3)NC(=O)C(F)(F)F", + "cid": 9802, + "name": "Compound_9802", + "mw": 388.27 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)C1=C(C(=C(C=C1)OC)OC)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 9803, + "name": "Compound_9803", + "mw": 511.64 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)F", + "cid": 9805, + "name": "Compound_9805", + "mw": 186.05 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)Br", + "cid": 9806, + "name": "Compound_9806", + "mw": 225.01 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)F", + "cid": 9807, + "name": "Compound_9807", + "mw": 164.1 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)Cl)F", + "cid": 9808, + "name": "Compound_9808", + "mw": 158.56 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F", + "cid": 9809, + "name": "Compound_9809", + "mw": 270.55 + }, + { + "smiles": "CN(C)CCN(CC1=CC=C(C=C1)F)C2=CC=CC=N2", + "cid": 9810, + "name": "Compound_9810", + "mw": 273.36 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)F)F", + "cid": 9811, + "name": "Compound_9811", + "mw": 190.19 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)F", + "cid": 9812, + "name": "Compound_9812", + "mw": 229.25 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)Cl)F", + "cid": 9813, + "name": "Compound_9813", + "mw": 187.6 + }, + { + "smiles": "C1=CC2=C(C=C1C(F)(F)F)NC(=N2)C(F)(F)F", + "cid": 9814, + "name": "Compound_9814", + "mw": 254.13 + }, + { + "smiles": "C(=C(C(F)(F)F)Cl)C(F)(F)F", + "cid": 9815, + "name": "Compound_9815", + "mw": 198.49 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O", + "cid": 9816, + "name": "Compound_9816", + "mw": 207.11 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C(F)(F)F", + "cid": 9817, + "name": "Compound_9817", + "mw": 225.01 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)C(F)(F)F", + "cid": 9818, + "name": "Compound_9818", + "mw": 214.11 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)F)N=C=O", + "cid": 9819, + "name": "Compound_9819", + "mw": 201.18 + }, + { + "smiles": "C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C.[Br-].[Br-]", + "cid": 9820, + "name": "Compound_9820", + "mw": 566.42 + }, + { + "smiles": "C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]", + "cid": 9821, + "name": "Compound_9821", + "mw": 191.11 + }, + { + "smiles": "CC1=CC(=NN1)C(=O)O", + "cid": 9822, + "name": "Compound_9822", + "mw": 126.11 + }, + { + "smiles": "C1=CC(=CC(=C1)F)[N+](=O)[O-]", + "cid": 9823, + "name": "Compound_9823", + "mw": 141.1 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl", + "cid": 9824, + "name": "Compound_9824", + "mw": 351.86 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])F)O", + "cid": 9825, + "name": "Compound_9825", + "mw": 157.1 + }, + { + "smiles": "C1=CC(=CC=C1C(CN)O)F.Cl", + "cid": 9826, + "name": "Compound_9826", + "mw": 191.63 + }, + { + "smiles": "C1=CC(=CC=C1C(CN)O)F", + "cid": 9827, + "name": "Compound_9827", + "mw": 155.17 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)F", + "cid": 9828, + "name": "Compound_9828", + "mw": 138.14 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)CF", + "cid": 9829, + "name": "Compound_9829", + "mw": 154.14 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C(F)(F)F)Cl", + "cid": 9830, + "name": "Compound_9830", + "mw": 223.58 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)CF", + "cid": 9831, + "name": "Compound_9831", + "mw": 167.18 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CF)Cl", + "cid": 9832, + "name": "Compound_9832", + "mw": 187.6 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CF)F", + "cid": 9833, + "name": "Compound_9833", + "mw": 171.15 + }, + { + "smiles": "C1=CC(=CC(=C1)F)N=C=S", + "cid": 9834, + "name": "Compound_9834", + "mw": 153.18 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN(CCO)C(=O)N", + "cid": 9835, + "name": "Compound_9835", + "mw": 242.19 + }, + { + "smiles": "C1=CC(=CC=C1CSC2=CC=C(C=C2)F)Cl", + "cid": 9836, + "name": "Compound_9836", + "mw": 252.74 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)O)F", + "cid": 9837, + "name": "Compound_9837", + "mw": 154.14 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(F)(F)F", + "cid": 9838, + "name": "Compound_9838", + "mw": 293.29 + }, + { + "smiles": "CC(C)OC(=O)CF", + "cid": 9839, + "name": "Compound_9839", + "mw": 120.12 + }, + { + "smiles": "C(CF)OC(=O)OCCF", + "cid": 9840, + "name": "Compound_9840", + "mw": 154.11 + }, + { + "smiles": "COC(=O)CCCF", + "cid": 9841, + "name": "Compound_9841", + "mw": 120.12 + }, + { + "smiles": "C=CCOC(=O)CF", + "cid": 9842, + "name": "Compound_9842", + "mw": 118.11 + }, + { + "smiles": "C(CCl)SC(=O)CF", + "cid": 9843, + "name": "Compound_9843", + "mw": 156.61 + }, + { + "smiles": "C=COCC(F)(F)F", + "cid": 9844, + "name": "Compound_9844", + "mw": 126.08 + }, + { + "smiles": "C(=O)(C(F)(F)F)OC(=O)C(F)(F)F", + "cid": 9845, + "name": "Compound_9845", + "mw": 210.03 + }, + { + "smiles": "C(CCC(=O)OCCF)CCBr", + "cid": 9846, + "name": "Compound_9846", + "mw": 241.1 + }, + { + "smiles": "C(C=CCF)F", + "cid": 9847, + "name": "Compound_9847", + "mw": 92.09 + }, + { + "smiles": "C(CC#N)CF", + "cid": 9848, + "name": "Compound_9848", + "mw": 87.1 + }, + { + "smiles": "CCCCCCC(F)F", + "cid": 9849, + "name": "Compound_9849", + "mw": 136.19 + }, + { + "smiles": "C(CN=C=O)CF", + "cid": 9850, + "name": "Compound_9850", + "mw": 103.1 + }, + { + "smiles": "CCOC(=O)CCCCCCCCCCCCCCCF", + "cid": 9851, + "name": "Compound_9851", + "mw": 302.47 + }, + { + "smiles": "C(CCCF)CC[N+](=O)[O-]", + "cid": 9852, + "name": "Compound_9852", + "mw": 149.16 + }, + { + "smiles": "C(CCCS)CCF", + "cid": 9853, + "name": "Compound_9853", + "mw": 136.23 + }, + { + "smiles": "C#CCCCCCCF", + "cid": 9854, + "name": "Compound_9854", + "mw": 128.19 + }, + { + "smiles": "C(CCCO)CCCF", + "cid": 9855, + "name": "Compound_9855", + "mw": 134.19 + }, + { + "smiles": "C(CCCCF)CCCO", + "cid": 9856, + "name": "Compound_9856", + "mw": 148.22 + }, + { + "smiles": "C(CCCCCCCCC(=O)O)CCCCCCCCF", + "cid": 9858, + "name": "Compound_9858", + "mw": 302.47 + }, + { + "smiles": "C(CCCCCCCCF)CCCCCCCF", + "cid": 9859, + "name": "Compound_9859", + "mw": 262.43 + }, + { + "smiles": "C(CCCCCCCCCF)CCCCCCCCF", + "cid": 9860, + "name": "Compound_9860", + "mw": 290.48 + }, + { + "smiles": "C(CCCCCCCCCF)CCCCCCCCO", + "cid": 9861, + "name": "Compound_9861", + "mw": 288.49 + }, + { + "smiles": "CC(=CCCC(=O)C)C", + "cid": 9862, + "name": "Compound_9862", + "mw": 126.2 + }, + { + "smiles": "C[As](F)F", + "cid": 9866, + "name": "Compound_9866", + "mw": 127.95 + }, + { + "smiles": "CC(C)F", + "cid": 9867, + "name": "Compound_9867", + "mw": 62.09 + }, + { + "smiles": "CC(F)(F)F", + "cid": 9868, + "name": "Compound_9868", + "mw": 84.04 + }, + { + "smiles": "C[Si](C)(C)F", + "cid": 9869, + "name": "Compound_9869", + "mw": 92.19 + }, + { + "smiles": "COS(=O)(=O)F", + "cid": 9870, + "name": "Compound_9870", + "mw": 114.1 + }, + { + "smiles": "CC(=O)C(F)(F)F", + "cid": 9871, + "name": "Compound_9871", + "mw": 112.05 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)O", + "cid": 9872, + "name": "Compound_9872", + "mw": 150.05 + }, + { + "smiles": "C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", + "cid": 9873, + "name": "Compound_9873", + "mw": 498.96 + }, + { + "smiles": "CCOC(=O)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F", + "cid": 9874, + "name": "Compound_9874", + "mw": 296.16 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C=C(C4=CC(=O)CCC4([C@H]3CCC2([C@]1(C(=O)C)OC(=O)C)C)C)Cl", + "cid": 9875, + "name": "Compound_9875", + "mw": 418.96 + }, + { + "smiles": "C(C([N+](=O)[O-])(F)Cl)([N+](=O)[O-])(F)F", + "cid": 9876, + "name": "Compound_9876", + "mw": 208.48 + }, + { + "smiles": "COC(C(F)Cl)(F)F", + "cid": 9877, + "name": "Compound_9877", + "mw": 148.51 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O", + "cid": 9878, + "name": "Compound_9878", + "mw": 376.47 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl", + "cid": 9879, + "name": "Compound_9879", + "mw": 266.68 + }, + { + "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C", + "cid": 9880, + "name": "Compound_9880", + "mw": 416.95 + }, + { + "smiles": "COC(=O)C([N+](=O)[O-])(F)F", + "cid": 9881, + "name": "Compound_9881", + "mw": 155.06 + }, + { + "smiles": "CCCC1(CCN(C1)C)C2=CC(=CC=C2)O", + "cid": 9882, + "name": "Compound_9882", + "mw": 219.33 + }, + { + "smiles": "C1(C(O1)(F)F)(C(F)(F)F)F", + "cid": 9883, + "name": "Compound_9883", + "mw": 166.02 + }, + { + "smiles": "COC(CCl)(F)F", + "cid": 9884, + "name": "Compound_9884", + "mw": 130.52 + }, + { + "smiles": "CC[N+](CC)(CC)CC.F[P-](F)(F)(F)(F)F", + "cid": 9885, + "name": "Compound_9885", + "mw": 275.22 + }, + { + "smiles": "CC[N+](CC)(CC)CCF.[Br-]", + "cid": 9887, + "name": "Compound_9887", + "mw": 228.15 + }, + { + "smiles": "CC(=O)CF", + "cid": 9889, + "name": "Compound_9889", + "mw": 76.07 + }, + { + "smiles": "C(C(F)F)F", + "cid": 9890, + "name": "Compound_9890", + "mw": 84.04 + }, + { + "smiles": "CN(C)C(=O)F", + "cid": 9891, + "name": "Compound_9891", + "mw": 91.08 + }, + { + "smiles": "COC(C(F)(F)F)O", + "cid": 9892, + "name": "Compound_9892", + "mw": 130.07 + }, + { + "smiles": "COC(=O)C(F)(F)F", + "cid": 9893, + "name": "Compound_9893", + "mw": 128.05 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)Cl", + "cid": 9894, + "name": "Compound_9894", + "mw": 186.48 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)C=O", + "cid": 9895, + "name": "Compound_9895", + "mw": 152.24 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(CC=C)O)CCC4=CCCCC34", + "cid": 9896, + "name": "Compound_9896", + "mw": 300.49 + }, + { + "smiles": "CCOC(C(F)(F)F)O", + "cid": 9897, + "name": "Compound_9897", + "mw": 144.09 + }, + { + "smiles": "CCC(C(=O)O)F", + "cid": 9898, + "name": "Compound_9898", + "mw": 106.1 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)C(F)(F)F", + "cid": 9899, + "name": "Compound_9899", + "mw": 190.12 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CF)O)C)O", + "cid": 9900, + "name": "Compound_9900", + "mw": 364.46 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2CCC4(C3CC[C@]4(C#C)O)C", + "cid": 9901, + "name": "Compound_9901", + "mw": 312.45 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC(=CO)C(=O)C4)C", + "cid": 9902, + "name": "Compound_9902", + "mw": 332.48 + }, + { + "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C", + "cid": 9903, + "name": "Compound_9903", + "mw": 376.58 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34", + "cid": 9904, + "name": "Compound_9904", + "mw": 274.4 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(F)(F)F", + "cid": 9905, + "name": "Compound_9905", + "mw": 174.12 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F", + "cid": 9906, + "name": "Compound_9906", + "mw": 236.06 + }, + { + "smiles": "C1=CC=C2C=C3C4=C5C(=CC3=CC2=C1)C6=C(C7=CC=CC8=C7C9=C(C=CC=C96)C=C8)C1=CC=CC(=C15)C=C4", + "cid": 9907, + "name": "Compound_9907", + "mw": 476.58 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O", + "cid": 9912, + "name": "Compound_9912", + "mw": 434.45 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O", + "cid": 9913, + "name": "Compound_9913", + "mw": 311.34 + }, + { + "smiles": "CC(=O)C1[C@@H](CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O", + "cid": 9914, + "name": "Compound_9914", + "mw": 330.47 + }, + { + "smiles": "CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C)F", + "cid": 9915, + "name": "Compound_9915", + "mw": 294.45 + }, + { + "smiles": "CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.Cl", + "cid": 9916, + "name": "Compound_9916", + "mw": 336.22 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl", + "cid": 9917, + "name": "Compound_9917", + "mw": 297.83 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 9918, + "name": "Compound_9918", + "mw": 261.37 + }, + { + "smiles": "CC1=C2C=CC=C(C2=NC3=C1C=CC4=CC=CC=C43)F", + "cid": 9921, + "name": "Compound_9921", + "mw": 261.3 + }, + { + "smiles": "C1CN1C2=CC(=O)C(=O)C3=CC=CC=C32", + "cid": 9922, + "name": "Compound_9922", + "mw": 199.21 + }, + { + "smiles": "C(C1=C(C(=C(C(=C1F)F)F)F)F)O", + "cid": 9923, + "name": "Compound_9923", + "mw": 198.09 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=NO)C2=CC=CC=C2)O", + "cid": 9924, + "name": "Compound_9924", + "mw": 227.26 + }, + { + "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CCN", + "cid": 9925, + "name": "Compound_9925", + "mw": 294.4 + }, + { + "smiles": "CN(C)CC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 9926, + "name": "Compound_9926", + "mw": 313.83 + }, + { + "smiles": "CN(C)CC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 9927, + "name": "Compound_9927", + "mw": 277.37 + }, + { + "smiles": "CN(C)CCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 9928, + "name": "Compound_9928", + "mw": 327.85 + }, + { + "smiles": "CN(C)CCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 9929, + "name": "Compound_9929", + "mw": 291.39 + }, + { + "smiles": "CN(C)CCCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 9930, + "name": "Compound_9930", + "mw": 341.88 + }, + { + "smiles": "CN(C)CCCC1=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 9931, + "name": "Compound_9931", + "mw": 305.42 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)C=C(C2=O)N3CC3", + "cid": 9932, + "name": "Compound_9932", + "mw": 203.24 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)F", + "cid": 9933, + "name": "Compound_9933", + "mw": 144.58 + }, + { + "smiles": "C1C(NCS1)C(=O)O", + "cid": 9934, + "name": "Compound_9934", + "mw": 133.17 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)F", + "cid": 9935, + "name": "Compound_9935", + "mw": 140.11 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(F)(F)F", + "cid": 9936, + "name": "Compound_9936", + "mw": 251.12 + }, + { + "smiles": "C1=CC(=C(C=C1F)O)[N+](=O)[O-]", + "cid": 9937, + "name": "Compound_9937", + "mw": 157.1 + }, + { + "smiles": "C1CC2=CC=CC=C2C=C1", + "cid": 9938, + "name": "Compound_9938", + "mw": 130.19 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=CC3=CC=CC=C3", + "cid": 9942, + "name": "Compound_9942", + "mw": 284.4 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)CF", + "cid": 9945, + "name": "Compound_9945", + "mw": 229.25 + }, + { + "smiles": "C1=CC=C(C=C1)C(CF)O", + "cid": 9946, + "name": "Compound_9946", + "mw": 140.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CF", + "cid": 9947, + "name": "Compound_9947", + "mw": 138.14 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2", + "cid": 9948, + "name": "Compound_9948", + "mw": 196.25 + }, + { + "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)F.Cl", + "cid": 9949, + "name": "Compound_9949", + "mw": 317.83 + }, + { + "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)F", + "cid": 9950, + "name": "Compound_9950", + "mw": 281.37 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)F.Cl", + "cid": 9951, + "name": "Compound_9951", + "mw": 345.89 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)F", + "cid": 9952, + "name": "Compound_9952", + "mw": 309.42 + }, + { + "smiles": "C1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2", + "cid": 9953, + "name": "Compound_9953", + "mw": 322.43 + }, + { + "smiles": "C1=CC(=C(C=C1CCNC2=CC(=NC=C2)N)O)O", + "cid": 9954, + "name": "Compound_9954", + "mw": 245.28 + }, + { + "smiles": "C1=C2C(=NC(=N1)N)N=CN2", + "cid": 9955, + "name": "Compound_9955", + "mw": 135.13 + }, + { + "smiles": "C1=CC(=C(N=C1)N)N", + "cid": 9956, + "name": "Compound_9956", + "mw": 109.13 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)F", + "cid": 9957, + "name": "Compound_9957", + "mw": 125.15 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)O", + "cid": 9958, + "name": "Compound_9958", + "mw": 124.14 + }, + { + "smiles": "COC(=O)CF", + "cid": 9959, + "name": "Compound_9959", + "mw": 92.07 + }, + { + "smiles": "C1COCC1O", + "cid": 9960, + "name": "Compound_9960", + "mw": 88.11 + }, + { + "smiles": "CCOC(=O)C(F)F", + "cid": 9961, + "name": "Compound_9961", + "mw": 124.09 + }, + { + "smiles": "C[Si](C)(C1=CC=CC=C1)F", + "cid": 9962, + "name": "Compound_9962", + "mw": 154.26 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)O", + "cid": 9963, + "name": "Compound_9963", + "mw": 190.12 + }, + { + "smiles": "C1=CC(=CC=C1C(F)(F)F)N", + "cid": 9964, + "name": "Compound_9964", + "mw": 161.13 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)F", + "cid": 9965, + "name": "Compound_9965", + "mw": 174.2 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)C(F)(F)F", + "cid": 9966, + "name": "Compound_9966", + "mw": 190.12 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)F", + "cid": 9967, + "name": "Compound_9967", + "mw": 138.14 + }, + { + "smiles": "C1=CC(=CC(=C1)F)C(=O)O", + "cid": 9968, + "name": "Compound_9968", + "mw": 140.11 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I.Cl", + "cid": 9969, + "name": "Compound_9969", + "mw": 471.78 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I", + "cid": 9970, + "name": "Compound_9970", + "mw": 435.32 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)F)N", + "cid": 9971, + "name": "Compound_9971", + "mw": 155.13 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NN)F", + "cid": 9972, + "name": "Compound_9972", + "mw": 154.14 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)F", + "cid": 9973, + "name": "Compound_9973", + "mw": 140.11 + }, + { + "smiles": "C1=CC(=CC(=C1)F)CCl", + "cid": 9974, + "name": "Compound_9974", + "mw": 144.58 + }, + { + "smiles": "COC1=CC(=CC=C1)F", + "cid": 9975, + "name": "Compound_9975", + "mw": 126.13 + }, + { + "smiles": "C1=CC(=CC(=C1)F)CC(C(=O)O)N", + "cid": 9976, + "name": "Compound_9976", + "mw": 183.18 + }, + { + "smiles": "C1=CC=NC(=C1)NC(=O)CF", + "cid": 9977, + "name": "Compound_9977", + "mw": 154.14 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)F", + "cid": 9978, + "name": "Compound_9978", + "mw": 168.17 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)C(F)(F)F", + "cid": 9979, + "name": "Compound_9979", + "mw": 233.19 + }, + { + "smiles": "C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)NCS(=O)O)N)O", + "cid": 9981, + "name": "Compound_9981", + "mw": 444.18 + }, + { + "smiles": "CCNC(C)CC1=CC=CC=C1", + "cid": 9982, + "name": "Compound_9982", + "mw": 163.26 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=CCO)O", + "cid": 9983, + "name": "Compound_9983", + "mw": 180.2 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=CC=O)O", + "cid": 9984, + "name": "Compound_9984", + "mw": 178.19 + }, + { + "smiles": "CCCC1CCCCN1", + "cid": 9985, + "name": "Compound_9985", + "mw": 127.23 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)F)N", + "cid": 9986, + "name": "Compound_9986", + "mw": 153.2 + }, + { + "smiles": "COC1=CC=C(C=C1)F", + "cid": 9987, + "name": "Compound_9987", + "mw": 126.13 + }, + { + "smiles": "CCOC(=O)CF", + "cid": 9988, + "name": "Compound_9988", + "mw": 106.1 + }, + { + "smiles": "CC(=CCCC(=CC(=O)O)C)C", + "cid": 9989, + "name": "Compound_9989", + "mw": 168.24 + }, + { + "smiles": "CC(CCCCCCCF)CC(=O)O", + "cid": 9990, + "name": "Compound_9990", + "mw": 204.28 + }, + { + "smiles": "CC(=NN=C(N)N)C=NN=C(N)N", + "cid": 9991, + "name": "Compound_9991", + "mw": 184.21 + }, + { + "smiles": "C(CF)OC(=O)CF", + "cid": 9992, + "name": "Compound_9992", + "mw": 124.09 + }, + { + "smiles": "C1=CC(=CC=C1F)Br", + "cid": 9993, + "name": "Compound_9993", + "mw": 175.0 + }, + { + "smiles": "CC(=O)N1CC1", + "cid": 9994, + "name": "Compound_9994", + "mw": 85.11 + }, + { + "smiles": "C(CF)N.Cl", + "cid": 9995, + "name": "Compound_9995", + "mw": 99.54 + }, + { + "smiles": "C(CF)N", + "cid": 9996, + "name": "Compound_9996", + "mw": 63.07 + }, + { + "smiles": "C#CC#C", + "cid": 9997, + "name": "Compound_9997", + "mw": 50.06 + }, + { + "smiles": "CCCF", + "cid": 9998, + "name": "Compound_9998", + "mw": 62.09 + }, + { + "smiles": "C(#N)C#N", + "cid": 9999, + "name": "Compound_9999", + "mw": 52.04 + }, + { + "smiles": "C(CCl)C(F)(F)F", + "cid": 10000, + "name": "Compound_10000", + "mw": 132.51 + }, + { + "smiles": "C(CN)C(F)(F)F", + "cid": 10001, + "name": "Compound_10001", + "mw": 113.08 + }, + { + "smiles": "C(C(Cl)Cl)C(F)(F)F", + "cid": 10002, + "name": "Compound_10002", + "mw": 166.96 + }, + { + "smiles": "CCOCC(F)(F)F", + "cid": 10003, + "name": "Compound_10003", + "mw": 128.09 + }, + { + "smiles": "C(CF)C(=O)O", + "cid": 10004, + "name": "Compound_10004", + "mw": 92.07 + }, + { + "smiles": "C(#N)N=C(N)N", + "cid": 10005, + "name": "Compound_10005", + "mw": 84.08 + }, + { + "smiles": "C1C(=O)NC(=O)N1", + "cid": 10006, + "name": "Compound_10006", + "mw": 100.08 + }, + { + "smiles": "CC(C)(CC1=CC=C(C=C1)Cl)N", + "cid": 10007, + "name": "Compound_10007", + "mw": 183.68 + }, + { + "smiles": "C1=CC=C(C=C1)F", + "cid": 10008, + "name": "Compound_10008", + "mw": 96.1 + }, + { + "smiles": "C1=CC(=CN=C1)N", + "cid": 10009, + "name": "Compound_10009", + "mw": 94.12 + }, + { + "smiles": "C(CSSCCC(C(=O)O)N)C(C(=O)O)N", + "cid": 10010, + "name": "Compound_10010", + "mw": 268.36 + }, + { + "smiles": "CC(CCCCCF)CC(=O)O", + "cid": 10011, + "name": "Compound_10011", + "mw": 176.23 + }, + { + "smiles": "CC(CCCCCCCCC(=O)O)CCCCCCCCF", + "cid": 10013, + "name": "Compound_10013", + "mw": 316.5 + }, + { + "smiles": "C(CCCCC(=O)CCCCCCCCCF)CCCCF", + "cid": 10014, + "name": "Compound_10014", + "mw": 318.49 + }, + { + "smiles": "CCCCCCC(=O)CCCCCC", + "cid": 10015, + "name": "Compound_10015", + "mw": 198.35 + }, + { 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"C1=CC=C(C=C1)N=[N+](C2=CC=CC=C2)[O-]", + "cid": 10316, + "name": "Compound_10316", + "mw": 198.23 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", + "cid": 10317, + "name": "Compound_10317", + "mw": 212.26 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)F.Cl", + "cid": 10318, + "name": "Compound_10318", + "mw": 331.86 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)F", + "cid": 10319, + "name": "Compound_10319", + "mw": 295.4 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)N=O", + "cid": 10320, + "name": "Compound_10320", + "mw": 241.25 + }, + { + "smiles": "CC#CC#CC(=O)C1=CC=CC=C1", + "cid": 10321, + "name": "Compound_10321", + "mw": 168.19 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)CO", + "cid": 10322, + "name": "Compound_10322", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)O", + "cid": 10323, + "name": "Compound_10323", + "mw": 241.25 + }, + { + "smiles": "CCCC(C(CC)C=O)O", + "cid": 10324, + "name": "Compound_10324", + "mw": 144.21 + }, + { + "smiles": "C1CCC2CCCC2C1", + "cid": 10325, + "name": "Compound_10325", + "mw": 124.23 + }, + { + "smiles": "C1CC2=CC=CC=C2C1", + "cid": 10326, + "name": "Compound_10326", + "mw": 118.18 + }, + { + "smiles": "C1C2=CC=CC=C2CO1", + "cid": 10327, + "name": "Compound_10327", + "mw": 120.15 + }, + { + "smiles": "C1CNC2=CC=CC=C21", + "cid": 10328, + "name": "Compound_10328", + "mw": 119.17 + }, + { + "smiles": "C1COC2=CC=CC=C21", + "cid": 10329, + "name": "Compound_10329", + "mw": 120.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)O", + "cid": 10331, + "name": "Compound_10331", + "mw": 162.14 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)N", + "cid": 10332, + "name": "Compound_10332", + "mw": 122.17 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)O", + "cid": 10333, + "name": "Compound_10333", + "mw": 124.14 + }, + { + "smiles": "CC1=CC(=C(C=C1)S)S", + "cid": 10334, + "name": "Compound_10334", + "mw": 156.27 + }, + { + "smiles": "CC1=CC(=C(C=C1C)O)C", + "cid": 10335, + "name": "Compound_10335", + "mw": 136.19 + }, + { + "smiles": "CC=C(C)C=O", + "cid": 10336, + "name": "Compound_10336", + "mw": 84.12 + }, + { + "smiles": "C(C(CO)Cl)O", + "cid": 10337, + "name": "Compound_10337", + "mw": 110.54 + }, + { + "smiles": "C=CC(CO)O", + "cid": 10338, + "name": "Compound_10338", + "mw": 88.11 + }, + { + "smiles": "C(=O)C(=O)C=O", + "cid": 10339, + "name": "Compound_10339", + "mw": 86.05 + }, + { + "smiles": "C(=O)([O-])[O-].[Na+].[Na+]", + "cid": 10340, + "name": "Compound_10340", + "mw": 105.99 + }, + { + "smiles": "C1C=CC(=O)O1", + "cid": 10341, + "name": "Compound_10341", + "mw": 84.07 + }, + { + "smiles": "CC1OCCO1", + "cid": 10342, + "name": "Compound_10342", + "mw": 88.11 + }, + { + "smiles": "C1CC2CC1CC2=O", + "cid": 10345, + "name": "Compound_10345", + "mw": 110.16 + }, + { + "smiles": "CC1=CC(=C(C=C1C(C)(C)C)C(C)(C)C)O", + "cid": 10346, + "name": "Compound_10346", + "mw": 220.36 + }, + { + "smiles": "C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O", + "cid": 10347, + "name": "Compound_10347", + "mw": 200.1 + }, + { + "smiles": "C1=CC(=CC=C1O)O[C@H]2C(C([C@@H](C(O2)CO)O)O)O", + "cid": 10348, + "name": "Compound_10348", + "mw": 272.25 + }, + { + "smiles": "CC(CC(=O)O)C(=O)O", + "cid": 10349, + "name": "Compound_10349", + "mw": 132.11 + }, + { + "smiles": "C(C(C(CO)O)O)C(C(=O)O)O", + "cid": 10350, + "name": "Compound_10350", + "mw": 180.16 + }, + { + "smiles": "C1=COC=C1C=O", + "cid": 10351, + "name": "Compound_10351", + "mw": 96.08 + }, + { + "smiles": "C1CC2CC1C=C2", + "cid": 10352, + "name": "Compound_10352", + "mw": 94.16 + }, + { + "smiles": "CC1CCC(CC1)C(C)(C)O", + "cid": 10353, + "name": "Compound_10353", + "mw": 156.27 + }, + { + "smiles": "CC1=CC(CCC1)C(=C)C", + "cid": 10354, + "name": "Compound_10354", + "mw": 136.24 + }, + { + "smiles": "CN1CCC=C(C1)C(=O)O", + "cid": 10355, + "name": "Compound_10355", + "mw": 141.17 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(=O)O)C", + "cid": 10356, + "name": "Compound_10356", + "mw": 150.18 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O", + "cid": 10357, + "name": "Compound_10357", + "mw": 342.3 + }, + { + "smiles": "CCCCCCC=C[N+](=N[C@@H](COC)[C@H](C)O)[O-]", + "cid": 10358, + "name": "Compound_10358", + "mw": 258.36 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)CN)O)O", + "cid": 10359, + "name": "Compound_10359", + "mw": 167.16 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)I)F", + "cid": 10361, + "name": "Compound_10361", + "mw": 266.01 + }, + { + "smiles": "CC1CCC(CC1=O)C(C)C", + "cid": 10362, + "name": "Compound_10362", + "mw": 154.25 + }, + { + "smiles": "CC1CCC(=CC1=O)C(C)C", + "cid": 10363, + "name": "Compound_10363", + "mw": 152.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)C)O", + "cid": 10364, + "name": "Compound_10364", + "mw": 150.22 + }, + { + "smiles": "C1=CN=C(C=C1C(=O)O)C(=O)O", + "cid": 10365, + "name": "Compound_10365", + "mw": 167.12 + }, + { + "smiles": "C1=C(C=NC=C1C(=O)O)C(=O)O", + "cid": 10366, + "name": "Compound_10366", + "mw": 167.12 + }, + { + "smiles": "C1=CC(=NC(=C1)C(=O)O)C(=O)O", + "cid": 10367, + "name": "Compound_10367", + "mw": 167.12 + }, + { + "smiles": "CC1CCC(=CC1)C(C)C", + "cid": 10369, + "name": "Compound_10369", + "mw": 138.25 + }, + { + "smiles": "C1=CC(=CN=C1)C=O", + "cid": 10371, + "name": "Compound_10371", + "mw": 107.11 + }, + { + "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl", + "cid": 10372, + "name": "Compound_10372", + "mw": 297.66 + }, + { + "smiles": "CC1CC(CC(N1)(C)C)OC(=O)C2=CC=CC=C2", + "cid": 10373, + "name": "Compound_10373", + "mw": 247.34 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC=NC(=N2)N)Cl", + "cid": 10374, + "name": "Compound_10374", + "mw": 221.65 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC", + "cid": 10375, + "name": "Compound_10375", + "mw": 258.27 + }, + { + "smiles": "COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2", + "cid": 10376, + "name": "Compound_10376", + "mw": 230.26 + }, + { + "smiles": "CCCCCC1=CC(=CC(=C1)O)O", + "cid": 10377, + "name": "Compound_10377", + "mw": 180.25 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C(=O)O", + "cid": 10378, + "name": "Compound_10378", + "mw": 165.15 + }, + { + "smiles": "C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O", + "cid": 10379, + "name": "Compound_10379", + "mw": 199.21 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C[S-].[Au+]", + "cid": 10381, + "name": "Compound_10381", + "mw": 363.19 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CS", + "cid": 10382, + "name": "Compound_10382", + "mw": 167.23 + }, + { + "smiles": "COC1=CC(=CC(=C1)O)OC", + "cid": 10383, + "name": "Compound_10383", + "mw": 154.16 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O", + "cid": 10384, + "name": "Compound_10384", + "mw": 264.32 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.[OH-]", + "cid": 10385, + "name": "Compound_10385", + "mw": 197.28 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)Cl", + "cid": 10387, + "name": "Compound_10387", + "mw": 170.59 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC", + "cid": 10388, + "name": "Compound_10388", + "mw": 242.28 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C", + "cid": 10389, + "name": "Compound_10389", + "mw": 210.28 + }, + { + "smiles": "C1=CC=C(C=C1)C#CC2=CC=CC=C2", + "cid": 10390, + "name": "Compound_10390", + "mw": 178.23 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)CCCl", + "cid": 10391, + "name": "Compound_10391", + "mw": 197.66 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)O", + "cid": 10392, + "name": "Compound_10392", + "mw": 137.14 + }, + { + "smiles": "C1=CC(=CC=C1CCO)O", + "cid": 10393, + "name": "Compound_10393", + "mw": 138.17 + }, + { + "smiles": "C1=CC(=CC=C1CCC(=O)O)O", + "cid": 10394, + "name": "Compound_10394", + "mw": 166.18 + }, + { + "smiles": "C#CC#CC=C=CC1CCC(=O)O1", + "cid": 10395, + "name": "Compound_10395", + "mw": 172.18 + }, + { + "smiles": "CCCCCCCCCCCCCCC1CCC(=O)O1", + "cid": 10396, + "name": "Compound_10396", + "mw": 282.47 + }, + { + "smiles": "CCOC(=O)CC(=O)CCCCCCF", + "cid": 10397, + "name": "Compound_10397", + "mw": 218.27 + }, + { + "smiles": "C[Hg+].C(#N)N=C(N)[NH-]", + "cid": 10398, + "name": "Compound_10398", + "mw": 298.7 + }, + { + "smiles": "C1CCCC(CC1)O", + "cid": 10399, + "name": "Compound_10399", + "mw": 114.19 + }, + { + "smiles": "C1CCCC(=O)CC1", + "cid": 10400, + "name": "Compound_10400", + "mw": 112.17 + }, + { + "smiles": "C1CCC(=O)OCC1", + "cid": 10401, + "name": "Compound_10401", + "mw": 114.14 + }, + { + "smiles": "CC(CCC=C(C)C)CC(=O)O", + "cid": 10402, + "name": "Compound_10402", + "mw": 170.25 + }, + { + "smiles": "C1CCCC(=O)CCC1", + "cid": 10403, + "name": "Compound_10403", + "mw": 126.2 + }, + { + "smiles": "CCOC(=S)SSC(=S)OCC", + "cid": 10404, + "name": "Compound_10404", + "mw": 242.41 + }, + { + "smiles": "CCCCC(=O)CCCC", + "cid": 10405, + "name": "Compound_10405", + "mw": 142.24 + }, + { + "smiles": "CC(C)CCCC(C)NCCC(C)C", + "cid": 10406, + "name": "Compound_10406", + "mw": 199.38 + }, + { + "smiles": "CC(=CCCC(=CCCC(=C)C=C)C)C", + "cid": 10407, + "name": "Compound_10407", + "mw": 204.36 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=O)C", + "cid": 10408, + "name": "Compound_10408", + "mw": 268.48 + }, + { + "smiles": "C1CCCCCCCC(=O)CCCCCC1", + "cid": 10409, + "name": "Compound_10409", + "mw": 224.39 + }, + { + "smiles": "C(CC(=O)O)CF", + "cid": 10411, + "name": "Compound_10411", + "mw": 106.1 + }, + { + "smiles": "C(CC(=O)O)CO", + "cid": 10413, + "name": "Compound_10413", + "mw": 104.1 + }, + { + "smiles": "C(=NCl)(N)N=NC(=NCl)N", + "cid": 10414, + "name": "Compound_10414", + "mw": 183.0 + }, + { + "smiles": "CC(C)CCCC(C)NC", + "cid": 10415, + "name": "Compound_10415", + "mw": 143.27 + }, + { + "smiles": "CCCCCCCCC1=C(C1)CCCCCCC(=O)O", + "cid": 10416, + "name": "Compound_10416", + "mw": 280.45 + }, + { + "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)O", + "cid": 10417, + "name": "Compound_10417", + "mw": 296.49 + }, + { + "smiles": "C1C(O1)CF", + "cid": 10418, + "name": "Compound_10418", + "mw": 76.07 + }, + { + "smiles": "CC#CC", + "cid": 10419, + "name": "Compound_10419", + "mw": 54.09 + }, + { + "smiles": "C(C#N)F", + "cid": 10420, + "name": "Compound_10420", + "mw": 59.04 + }, + { + "smiles": "CN=NC", + "cid": 10421, + "name": "Compound_10421", + "mw": 58.08 + }, + { + "smiles": "C1CNC1", + "cid": 10422, + "name": "Compound_10422", + "mw": 57.1 + }, + { + "smiles": "C1COC1", + "cid": 10423, + "name": "Compound_10423", + "mw": 58.08 + }, + { + "smiles": "C[N+](C)(C)CC=C.[OH-]", + "cid": 10424, + "name": "Compound_10424", + "mw": 117.19 + }, + { + "smiles": "C(=O)(OC(Cl)(Cl)Cl)Cl", + "cid": 10426, + "name": "Compound_10426", + "mw": 197.83 + }, + { + "smiles": "C(S(=O)(=O)O)S(=O)(=O)O", + "cid": 10427, + "name": "Compound_10427", + "mw": 176.17 + }, + { + "smiles": "CC1(CCOC(=O)C1)O", + "cid": 10428, + "name": "Compound_10428", + "mw": 130.14 + }, + { + "smiles": "CC(=CCCl)C", + "cid": 10429, + "name": "Compound_10429", + "mw": 104.58 + }, + { + "smiles": "CC(C)CC(=O)O", + "cid": 10430, + "name": "Compound_10430", + "mw": 102.13 + }, + { + "smiles": "C[As](C)O[As](C)C", + "cid": 10431, + "name": "Compound_10431", + "mw": 225.98 + }, + { + "smiles": "C1CC(CC(C1)O)O", + "cid": 10433, + "name": "Compound_10433", + "mw": 116.16 + }, + { + "smiles": "C1CC(=O)CC(=O)C1", + "cid": 10434, + "name": "Compound_10434", + "mw": 112.13 + }, + { + "smiles": "C1=NC(=NC(=N1)N)N", + "cid": 10435, + "name": "Compound_10435", + "mw": 111.11 + }, + { + "smiles": "CC1=CC(=CC(=C1)O)O", + "cid": 10436, + "name": "Compound_10436", + "mw": 124.14 + }, + { + "smiles": "CC(=CC(=O)C=C(C)C)C", + "cid": 10438, + "name": "Compound_10438", + "mw": 138.21 + }, + { + "smiles": "C1=CC=NC(=C1)N", + "cid": 10439, + "name": "Compound_10439", + "mw": 94.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC", + "cid": 10440, + "name": "Compound_10440", + "mw": 506.94 + }, + { + "smiles": "CCCCCCCCCC(=O)CCCCCCCCC", + "cid": 10441, + "name": "Compound_10441", + "mw": 282.51 + }, + { + "smiles": "C(CO)CO", + "cid": 10442, + "name": "Compound_10442", + "mw": 76.09 + }, + { + "smiles": "C(#N)NC#N", + "cid": 10443, + "name": "Compound_10443", + "mw": 67.05 + }, + { + "smiles": "C1CSCN1", + "cid": 10444, + "name": "Compound_10444", + "mw": 89.16 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C", + "cid": 10446, + "name": "Compound_10446", + "mw": 278.52 + }, + { + "smiles": "CCC(C)CCCCC(=O)O", + "cid": 10447, + "name": "Compound_10447", + "mw": 158.24 + }, + { + "smiles": "CSCCCO", + "cid": 10448, + "name": "Compound_10448", + "mw": 106.19 + }, + { + "smiles": "C(CF)N=C=O", + "cid": 10449, + "name": "Compound_10449", + "mw": 89.07 + }, + { + "smiles": "C1COCOC1", + "cid": 10450, + "name": "Compound_10450", + "mw": 88.11 + }, + { + "smiles": "C1CSCSC1", + "cid": 10451, + "name": "Compound_10451", + "mw": 120.24 + }, + { + "smiles": "C1CSCCS1", + "cid": 10452, + "name": "Compound_10452", + "mw": 120.24 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O", + "cid": 10453, + "name": "Compound_10453", + "mw": 296.54 + }, + { + "smiles": "CS(=O)(=O)CCCN=C=S", + "cid": 10454, + "name": "Compound_10454", + "mw": 179.27 + }, + { + "smiles": "CS(=O)CCCN=C=S", + "cid": 10455, + "name": "Compound_10455", + "mw": 163.27 + }, + { + "smiles": "C(CNCCC(=O)O)C(=O)O", + "cid": 10456, + "name": "Compound_10456", + "mw": 161.16 + }, + { + "smiles": "C(CCCC(=O)O)CCC(=O)O", + "cid": 10457, + "name": "Compound_10457", + "mw": 174.2 + }, + { + "smiles": "C(CCCCCC(=O)O)CCCCCC(=O)O", + "cid": 10458, + "name": "Compound_10458", + "mw": 244.33 + }, + { + "smiles": "C(CCCCCCCC(=O)O)CCCCCCC(=O)O", + "cid": 10459, + "name": "Compound_10459", + "mw": 286.41 + }, + { + "smiles": "CCCC=CC=O", + "cid": 10460, + "name": "Compound_10460", + "mw": 98.14 + }, + { + "smiles": "C(CCl)SCCCl", + "cid": 10461, + "name": "Compound_10461", + "mw": 159.08 + }, + { + "smiles": "C(CN[N+](=O)[O-])N[N+](=O)[O-]", + "cid": 10462, + "name": "Compound_10462", + "mw": 150.09 + }, + { + "smiles": "CCCC(C=CC=CC=CC#CC#CCCCO)O", + "cid": 10463, + "name": "Compound_10463", + "mw": 258.36 + }, + { + "smiles": "CCCCCCCCCCCF", + "cid": 10464, + "name": "Compound_10464", + "mw": 174.3 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(=O)O", + "cid": 10465, + "name": "Compound_10465", + "mw": 270.46 + }, + { + "smiles": "C(CCCCCCCC(=O)O)CCCCCCCO", + "cid": 10466, + "name": "Compound_10466", + "mw": 272.43 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 10467, + "name": "Compound_10467", + "mw": 312.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 10468, + "name": "Compound_10468", + "mw": 382.67 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 10469, + "name": "Compound_10469", + "mw": 396.7 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 10470, + "name": "Compound_10470", + "mw": 424.75 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 10471, + "name": "Compound_10471", + "mw": 452.81 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCO", + "cid": 10472, + "name": "Compound_10472", + "mw": 354.66 + }, + { + "smiles": "CNC.Cl", + "cid": 10473, + "name": "Compound_10473", + "mw": 81.55 + }, + { + "smiles": "[C-]#N.[C-]#N.[K+].[Ag+]", + "cid": 10474, + "name": "Compound_10474", + "mw": 199.0 + }, + { + "smiles": "C(=O)(O)O.N.N", + "cid": 10480, + "name": "Compound_10480", + "mw": 96.09 + }, + { + "smiles": "C(=N)(N)N.[N+](=O)(O)[O-]", + "cid": 10481, + "name": "Compound_10481", + "mw": 122.08 + }, + { + "smiles": "CC(=O)Br", + "cid": 10482, + "name": "Compound_10482", + "mw": 122.95 + }, + { + "smiles": "CC(=O)I", + "cid": 10483, + "name": "Compound_10483", + "mw": 169.95 + }, + { + "smiles": "CC(=O)S", + "cid": 10484, + "name": "Compound_10484", + "mw": 76.12 + }, + { + "smiles": "CC(C)(C)Br", + "cid": 10485, + "name": "Compound_10485", + "mw": 137.02 + }, + { + "smiles": "CC(C)(C)Cl", + "cid": 10486, + "name": "Compound_10486", + "mw": 92.57 + }, + { + "smiles": "C(I)(I)(I)I", + "cid": 10487, + "name": "Compound_10487", + "mw": 519.63 + }, + { + "smiles": "C[N+](C)(C)CCO.C(C(C(C(C(C(=O)[O-])O)O)O)O)O", + "cid": 10488, + "name": "Compound_10488", + "mw": 299.32 + }, + { + "smiles": "CC(C(C)(C)Cl)Cl", + "cid": 10489, + "name": "Compound_10489", + "mw": 141.04 + }, + { + "smiles": "CC(=O)OC[C@]12CC[C@@H](C=C1CC[C@]3(C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O", + "cid": 10490, + "name": "Compound_10490", + "mw": 458.55 + }, + { + "smiles": "C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", + "cid": 10491, + "name": "Compound_10491", + "mw": 545.96 + }, + { + "smiles": "C[C@@]12CC[C@H](C1(C)C)C[C@@H]2O", + "cid": 10492, + "name": "Compound_10492", + "mw": 154.25 + }, + { + "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)OC)O", + "cid": 10493, + "name": "Compound_10493", + "mw": 548.67 + }, + { + "smiles": "C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O", + "cid": 10494, + "name": "Compound_10494", + "mw": 456.71 + }, + { + "smiles": "CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O", + "cid": 10495, + "name": "Compound_10495", + "mw": 432.56 + }, + { + "smiles": "C1CC2(C13C=CC(=O)O3)C=CC(=O)O2", + "cid": 10496, + "name": "Compound_10496", + "mw": 192.17 + }, + { + "smiles": "C[C@]12C[C@H](C3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O", + "cid": 10497, + "name": "Compound_10497", + "mw": 438.52 + }, + { + "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(C=CC3=O)O)C)OC(=O)C2=C", + "cid": 10499, + "name": "Compound_10499", + "mw": 262.31 + }, + { + "smiles": "CC1CCC2[C@@](C3C(CN2C1)C4CC56C([C@@]4([C@H](C3O)O)O)[C@@H](CC7C5(CCC(C7(O6)O)O)C)O)(C)O", + "cid": 10500, + "name": "Compound_10500", + "mw": 509.64 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", + "cid": 10501, + "name": "Compound_10501", + "mw": 566.64 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O", + "cid": 10502, + "name": "Compound_10502", + "mw": 550.65 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O", + "cid": 10503, + "name": "Compound_10503", + "mw": 534.65 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CCC3(C4CCC5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O", + "cid": 10504, + "name": "Compound_10504", + "mw": 548.67 + }, + { + "smiles": "C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O", + "cid": 10505, + "name": "Compound_10505", + "mw": 372.51 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O", + "cid": 10506, + "name": "Compound_10506", + "mw": 520.66 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC(C)(C)C)O)C)O", + "cid": 10507, + "name": "Compound_10507", + "mw": 460.61 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O", + "cid": 10508, + "name": "Compound_10508", + "mw": 486.65 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 10509, + "name": "Compound_10509", + "mw": 196.03 + }, + { + "smiles": "CN1C[C@]2(C3CC4[C@]5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C", + "cid": 10510, + "name": "Compound_10510", + "mw": 322.41 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)O)O)O)C(CC2O)OC)OC)COC", + "cid": 10511, + "name": "Compound_10511", + "mw": 499.6 + }, + { + "smiles": "COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6", + "cid": 10512, + "name": "Compound_10512", + "mw": 364.45 + }, + { + "smiles": "CC(=O)N1C2C3C4CC5[C@]2(CCN5CC4=CCOC3O)C6=CC=CC=C61", + "cid": 10513, + "name": "Compound_10513", + "mw": 352.43 + }, + { + "smiles": "COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5", + "cid": 10514, + "name": "Compound_10514", + "mw": 364.45 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", + "cid": 10517, + "name": "Compound_10517", + "mw": 353.51 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2", + "cid": 10518, + "name": "Compound_10518", + "mw": 250.3 + }, + { + "smiles": "CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 10519, + "name": "Compound_10519", + "mw": 390.96 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)N(C)C)O", + "cid": 10521, + "name": "Compound_10521", + "mw": 346.47 + }, + { + "smiles": "CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", + "cid": 10522, + "name": "Compound_10522", + "mw": 325.19 + }, + { + "smiles": "CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O", + "cid": 10523, + "name": "Compound_10523", + "mw": 301.38 + }, + { + "smiles": "CN1CC[C@]23CCCCC2[C@@H]1CC4=C3C=C(C=C4)OC", + "cid": 10524, + "name": "Compound_10524", + "mw": 271.4 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CCC=C5)C=O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O", + "cid": 10525, + "name": "Compound_10525", + "mw": 560.64 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35C=O)O", + "cid": 10526, + "name": "Compound_10526", + "mw": 398.5 + }, + { + "smiles": "CCC(CN(C)C)(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2.Cl", + "cid": 10527, + "name": "Compound_10527", + "mw": 347.89 + }, + { + "smiles": "CCC(CN(C)C)(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2", + "cid": 10528, + "name": "Compound_10528", + "mw": 311.42 + }, + { + "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C", + "cid": 10531, + "name": "Compound_10531", + "mw": 583.69 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5.[Br-]", + "cid": 10532, + "name": "Compound_10532", + "mw": 536.51 + }, + { + "smiles": "CC(=CCCC1(C2CCC(C2)C1=C)C)C", + "cid": 10534, + "name": "Compound_10534", + "mw": 204.36 + }, + { + "smiles": "CCC(CC)(C(=O)N)Br", + "cid": 10535, + "name": "Compound_10535", + "mw": 194.07 + }, + { + "smiles": "C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1", + "cid": 10536, + "name": "Compound_10536", + "mw": 414.63 + }, + { + "smiles": "C(C(=O)[O-])C(CO)(C(=O)[O-])C(=O)[O-].[Ce+3]", + "cid": 10537, + "name": "Compound_10537", + "mw": 329.21 + }, + { + "smiles": "C(C(=O)O)C(CO)(C(=O)O)C(=O)O", + "cid": 10538, + "name": "Compound_10538", + "mw": 192.12 + }, + { + "smiles": "C1CC2CCCC3C2C(C1)NP(=O)(N3)N4CC4", + "cid": 10539, + "name": "Compound_10539", + "mw": 255.3 + }, + { + "smiles": "COP(=O)(OC)OC", + "cid": 10541, + "name": "Compound_10541", + "mw": 140.07 + }, + { + "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O", + "cid": 10542, + "name": "Compound_10542", + "mw": 504.44 + }, + { + "smiles": "C(O)[P+](CO)(CO)CO.[OH-]", + "cid": 10543, + "name": "Compound_10543", + "mw": 172.12 + }, + { + "smiles": "CC(C)C12CCC(C=C1)(OO2)C", + "cid": 10545, + "name": "Compound_10545", + "mw": 168.24 + }, + { + "smiles": "CCCOP(=O)(OCCC)OCCC", + "cid": 10546, + "name": "Compound_10546", + "mw": 224.24 + }, + { + "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]", + "cid": 10547, + "name": "Compound_10547", + "mw": 383.23 + }, + { + "smiles": "CCS(=O)(=O)CCO", + "cid": 10549, + "name": "Compound_10549", + "mw": 138.19 + }, + { + "smiles": "CC1C2CC2(CC1O)C(C)C", + "cid": 10550, + "name": "Compound_10550", + "mw": 154.25 + }, + { + "smiles": "C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.OS(=O)(=O)O", + "cid": 10551, + "name": "Compound_10551", + "mw": 323.28 + }, + { + "smiles": "C=C(CBr)Br", + "cid": 10552, + "name": "Compound_10552", + "mw": 199.87 + }, + { + "smiles": "CC=C(C)C", + "cid": 10553, + "name": "Compound_10553", + "mw": 70.13 + }, + { + "smiles": "CC(C)CCl", + "cid": 10554, + "name": "Compound_10554", + "mw": 92.57 + }, + { + "smiles": "CC(=CCl)C", + "cid": 10555, + "name": "Compound_10555", + "mw": 90.55 + }, + { + "smiles": "CC(C)CI", + "cid": 10556, + "name": "Compound_10556", + "mw": 184.02 + }, + { + "smiles": "CC(=C)CO", + "cid": 10557, + "name": "Compound_10557", + "mw": 72.11 + }, + { + "smiles": "CC(C)CS", + "cid": 10558, + "name": "Compound_10558", + "mw": 90.19 + }, + { + "smiles": "CCC(C)I", + "cid": 10559, + "name": "Compound_10559", + "mw": 184.02 + }, + { + "smiles": "CCC(C)S", + "cid": 10560, + "name": "Compound_10560", + "mw": 90.19 + }, + { + "smiles": "C(=O)([O-])[O-].[Ba+2]", + "cid": 10563, + "name": "Compound_10563", + "mw": 197.34 + }, + { + "smiles": "C(=O)([O-])[O-].[Cd+2]", + "cid": 10564, + "name": "Compound_10564", + "mw": 172.42 + }, + { + "smiles": "C(=O)([O-])[O-].[Co+2]", + "cid": 10565, + "name": "Compound_10565", + "mw": 118.94 + }, + { + "smiles": "CC(=C)C(=C)C", + "cid": 10566, + "name": "Compound_10566", + "mw": 82.15 + }, + { + "smiles": "CC(=O)C(Cl)Cl", + "cid": 10567, + "name": "Compound_10567", + "mw": 126.97 + }, + { + "smiles": "C(=C(I)I)(I)I", + "cid": 10568, + "name": "Compound_10568", + "mw": 531.64 + }, + { + "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C", + "cid": 10569, + "name": "Compound_10569", + "mw": 302.46 + }, + { + "smiles": "CC12CC[C@@H](CC1CCC3C2C(CC4(C3CCC4=O)C)O)O", + "cid": 10570, + "name": "Compound_10570", + "mw": 306.45 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)O", + "cid": 10571, + "name": "Compound_10571", + "mw": 418.53 + }, + { + "smiles": "CC(=O)OCC(=O)C1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)O", + "cid": 10572, + "name": "Compound_10572", + "mw": 422.49 + }, + { + "smiles": "CC1[C@@H](C(C([C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CCC4C3C(C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O", + "cid": 10573, + "name": "Compound_10573", + "mw": 550.69 + }, + { + "smiles": 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"name": "Compound_10581", + "mw": 136.24 + }, + { + "smiles": "CC1(C2CC=C(C1C2)CO)C", + "cid": 10582, + "name": "Compound_10582", + "mw": 152.24 + }, + { + "smiles": "CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C", + "cid": 10583, + "name": "Compound_10583", + "mw": 204.36 + }, + { + "smiles": "CCOS(=O)(=O)C1=CC=CC=C1", + "cid": 10585, + "name": "Compound_10585", + "mw": 186.23 + }, + { + "smiles": "CC1=CCC(CC1)C(C)(CCC=C(C)C)O", + "cid": 10586, + "name": "Compound_10586", + "mw": 222.37 + }, + { + "smiles": "CCOC(C(Cl)(Cl)Cl)O", + "cid": 10587, + "name": "Compound_10587", + "mw": 193.46 + }, + { + "smiles": "CCOC(=O)C(Cl)(Cl)Cl", + "cid": 10588, + "name": "Compound_10588", + "mw": 191.44 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 10589, + "name": "Compound_10589", + "mw": 143.86 + }, + { + "smiles": "CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O", + "cid": 10590, + "name": "Compound_10590", + "mw": 350.5 + }, + { + "smiles": 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"C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=O)C4=CC(=CC=C4)Cl", + "cid": 10675, + "name": "Compound_10675", + "mw": 398.89 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)S(=O)(=O)O", + "cid": 10676, + "name": "Compound_10676", + "mw": 288.3 + }, + { + "smiles": "C1=CC2=C(C=CC(=N2)C(=O)O)C(=C1)[N+](=O)[O-]", + "cid": 10677, + "name": "Compound_10677", + "mw": 218.17 + }, + { + "smiles": "CC(=O)OC1=C(C(=CC=C1)OC(=O)C)OC(=O)C", + "cid": 10678, + "name": "Compound_10678", + "mw": 252.22 + }, + { + "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N", + "cid": 10679, + "name": "Compound_10679", + "mw": 196.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2", + "cid": 10680, + "name": "Compound_10680", + "mw": 222.24 + }, + { + "smiles": "CC1C(=O)N(C(=O)O1)CC=C", + "cid": 10683, + "name": "Compound_10683", + "mw": 155.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(CO)N", + "cid": 10684, + "name": "Compound_10684", + "mw": 190.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCO", + "cid": 10685, + "name": "Compound_10685", + "mw": 161.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C", + "cid": 10686, + "name": "Compound_10686", + "mw": 120.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)O)C", + "cid": 10687, + "name": "Compound_10687", + "mw": 122.17 + }, + { + "smiles": "CC1=C(C(=O)C=CC1=O)C", + "cid": 10688, + "name": "Compound_10688", + "mw": 136.15 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O", + "cid": 10690, + "name": "Compound_10690", + "mw": 196.16 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]", + "cid": 10692, + "name": "Compound_10692", + "mw": 453.84 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N", + "cid": 10693, + "name": "Compound_10693", + "mw": 265.35 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)O)C)C", + "cid": 10694, + "name": "Compound_10694", + "mw": 150.22 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C)C", + "cid": 10695, + "name": "Compound_10695", + "mw": 134.22 + }, 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10704, + "name": "Compound_10704", + "mw": 135.17 + }, + { + "smiles": "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O", + "cid": 10705, + "name": "Compound_10705", + "mw": 607.36 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C=C1)O)O)O", + "cid": 10706, + "name": "Compound_10706", + "mw": 168.15 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 10707, + "name": "Compound_10707", + "mw": 168.11 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O", + "cid": 10708, + "name": "Compound_10708", + "mw": 210.14 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 10709, + "name": "Compound_10709", + "mw": 212.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C(=O)O)C(=O)O", + "cid": 10710, + "name": "Compound_10710", + "mw": 194.14 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O", + "cid": 10712, + "name": "Compound_10712", + "mw": 342.3 + }, + { + "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl", + "cid": 10713, + "name": "Compound_10713", + "mw": 523.34 + }, + { + "smiles": "CC1=CC(=C(C=C1C)C(=O)O)C", + "cid": 10714, + "name": "Compound_10714", + "mw": 164.2 + }, + { + "smiles": "CC(C)C(CC=C)C(=O)NC(=O)N", + "cid": 10715, + "name": "Compound_10715", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)O.N", + "cid": 10716, + "name": "Compound_10716", + "mw": 155.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)O)O", + "cid": 10718, + "name": "Compound_10718", + "mw": 257.24 + }, + { + "smiles": "CCC1=CC2=C(C=CC2=C(C=C1)C)C", + "cid": 10719, + "name": "Compound_10719", + "mw": 184.28 + }, + { + "smiles": "CC1=C(C2CCC1C2)C", + "cid": 10720, + "name": "Compound_10720", + "mw": 122.21 + }, + { + "smiles": "CC1=CC=CC=C1C#N", + "cid": 10721, + "name": "Compound_10721", + "mw": 117.15 + }, + { + "smiles": "CC1=CC=CC=C1C=O", + "cid": 10722, + "name": "Compound_10722", + "mw": 120.15 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)O", + "cid": 10723, + "name": "Compound_10723", + "mw": 148.2 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1", + "cid": 10724, + "name": "Compound_10724", + "mw": 146.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(CO)C(=O)O", + "cid": 10726, + "name": "Compound_10726", + "mw": 166.18 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=O)C", + "cid": 10727, + "name": "Compound_10727", + "mw": 163.22 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1OC(=O)C", + "cid": 10728, + "name": "Compound_10728", + "mw": 208.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O", + "cid": 10731, + "name": "Compound_10731", + "mw": 194.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)O)O.N", + "cid": 10732, + "name": "Compound_10732", + "mw": 169.18 + }, + { + "smiles": "CC[NH+](C)C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 10733, + "name": "Compound_10733", + "mw": 229.75 + }, + { + "smiles": "CCN(C)C(C)C(C1=CC=CC=C1)O", + "cid": 10734, + "name": "Compound_10734", 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"cid": 10743, + "name": "Compound_10743", + "mw": 224.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=N2.OS(=O)(=O)O", + "cid": 10744, + "name": "Compound_10744", + "mw": 227.24 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O", + "cid": 10745, + "name": "Compound_10745", + "mw": 300.27 + }, + { + "smiles": "C1CCC(C(C1)CC2=CC(=C(C(=C2)I)O)I)C(=O)O", + "cid": 10746, + "name": "Compound_10746", + "mw": 486.09 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1O", + "cid": 10747, + "name": "Compound_10747", + "mw": 148.2 + }, + { + "smiles": "COC1=CC2=C(C=C1)C=CC(=O)O2", + "cid": 10748, + "name": "Compound_10748", + "mw": 176.17 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)N)[As](SCC(=O)O)SCC(=O)O", + "cid": 10749, + "name": "Compound_10749", + "mw": 377.28 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl", + "cid": 10750, + "name": "Compound_10750", + "mw": 282.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O", + "cid": 10752, + "name": "Compound_10752", + "mw": 190.15 + }, + { + "smiles": "CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 10753, + "name": "Compound_10753", + "mw": 253.24 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl", + "cid": 10754, + "name": "Compound_10754", + "mw": 257.16 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[NH3+])[NH3+].[O-]S(=O)(=O)[O-]", + "cid": 10755, + "name": "Compound_10755", + "mw": 282.32 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)C", + "cid": 10756, + "name": "Compound_10756", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CCl", + "cid": 10757, + "name": "Compound_10757", + "mw": 154.6 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)O", + "cid": 10758, + "name": "Compound_10758", + "mw": 133.15 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=O)CC(O1)(C)C", + "cid": 10760, + "name": "Compound_10760", + "mw": 226.27 + }, + { + "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]", + "cid": 10761, + "name": "Compound_10761", + "mw": 380.79 + }, + { + "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]", + "cid": 10762, + "name": "Compound_10762", + "mw": 327.37 + }, + { + "smiles": "CCCCN(CCCC)C(=O)OCC[N+](C)(C)CC.CCCCN(CCCC)C(=O)OCC[N+](C)(C)CC.[O-]S(=O)(=O)[O-]", + "cid": 10763, + "name": "Compound_10763", + "mw": 642.95 + }, + { + "smiles": "CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1.Cl", + "cid": 10766, + "name": "Compound_10766", + "mw": 271.79 + }, + { + "smiles": "CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1", + "cid": 10767, + "name": "Compound_10767", + "mw": 235.33 + }, + { + "smiles": "CC(CN(C)C)C(C)OC(=O)C1=CC=C(C=C1)N.Cl", + "cid": 10768, + "name": "Compound_10768", + "mw": 286.8 + }, + { + "smiles": "CC(CN(C)C)C(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 10769, + "name": "Compound_10769", + "mw": 250.34 + }, + { + "smiles": "CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2", + "cid": 10770, + "name": "Compound_10770", + "mw": 261.37 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl", + "cid": 10771, + "name": "Compound_10771", + "mw": 248.72 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC(=O)O2", + "cid": 10772, + "name": "Compound_10772", + "mw": 165.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=CC=C2", + "cid": 10774, + "name": "Compound_10774", + "mw": 212.25 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)N)O", + "cid": 10775, + "name": "Compound_10775", + "mw": 225.24 + }, + { + "smiles": "CNCCC1=CC2=C(C=C1)OCO2", + "cid": 10776, + "name": "Compound_10776", + "mw": 179.22 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1Cl", + "cid": 10777, + "name": "Compound_10777", + "mw": 169.61 + }, + { + "smiles": "CC1=CC=CC=C1OC(=O)C", + "cid": 10778, + "name": "Compound_10778", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O", + "cid": 10779, + "name": "Compound_10779", + "mw": 532.6 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 10780, + "name": "Compound_10780", + "mw": 249.09 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2.Cl", + "cid": 10781, + "name": "Compound_10781", + "mw": 297.83 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 10782, + "name": "Compound_10782", + "mw": 261.37 + }, + { + "smiles": "CC1=C(SC=N1)CCCl", + "cid": 10783, + "name": "Compound_10783", + "mw": 161.66 + }, + { + "smiles": "C1=CC=C(C(=C1)O)I", + "cid": 10784, + "name": "Compound_10784", + "mw": 220.01 + }, + { + "smiles": "C1CCC(=O)C(C1)O", + "cid": 10785, + "name": "Compound_10785", + "mw": 114.14 + }, + { + "smiles": "C(C=O)C(C(CO)O)O", + "cid": 10786, + "name": "Compound_10786", + "mw": 134.13 + }, + { + "smiles": "C1=CC(=C(C=C1O)O)O", + "cid": 10787, + "name": "Compound_10787", + "mw": 126.11 + }, + { + "smiles": "CN1CN(C(=S)SC1)C", + "cid": 10788, + "name": "Compound_10788", + "mw": 162.28 + }, + { + "smiles": "C1=CC=C(C(=O)C=C1)O", + "cid": 10789, + "name": "Compound_10789", + "mw": 122.12 + }, + { + "smiles": "C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O", + "cid": 10790, + "name": "Compound_10790", + "mw": 304.43 + }, + { + "smiles": "C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+]", + "cid": 10791, + "name": "Compound_10791", + "mw": 189.99 + }, + { + "smiles": "CCC(CBr)Br", + "cid": 10792, + "name": "Compound_10792", + "mw": 215.92 + }, + { + "smiles": "C(C(=O)CCl)Cl", + "cid": 10793, + "name": "Compound_10793", + "mw": 126.97 + }, + { + "smiles": "CC(OC)OC", + "cid": 10795, + "name": "Compound_10795", + "mw": 90.12 + }, + { + "smiles": "C(=O)([O-])[O-].[Cs+].[Cs+]", + "cid": 10796, + "name": "Compound_10796", + "mw": 325.82 + }, + { + "smiles": "CC1=CC=CO1", + "cid": 10797, + "name": "Compound_10797", + "mw": 82.1 + }, + { + "smiles": "CC1=NCCN1", + "cid": 10798, + "name": "Compound_10798", + "mw": 84.12 + }, + { + "smiles": "CCNCC.CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O", + "cid": 10799, + "name": "Compound_10799", + "mw": 348.23 + }, + { + "smiles": "CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 10800, + "name": "Compound_10800", + "mw": 198.13 + }, + { + "smiles": "CCCCC(C(=O)O)C(=O)O", + "cid": 10801, + "name": "Compound_10801", + "mw": 160.17 + }, + { + "smiles": "CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]", + "cid": 10802, + "name": "Compound_10802", + "mw": 420.15 + }, + { + "smiles": "C(CCCCN=C(N)N)CCCC(C(CCCN)NC(=O)CCCCCCCCN=C(N)N)O", + "cid": 10804, + "name": "Compound_10804", + "mw": 484.73 + }, + { + "smiles": "COC1=C(C=CC(=C1)C(CO)O)O", + "cid": 10805, + "name": "Compound_10805", + "mw": 184.19 + }, + { + "smiles": "CC(=C)C(=O)OC1=CC(=CC=CC1=O)N=NC2=CC=CC=C2", + "cid": 10806, + "name": "Compound_10806", + "mw": 294.31 + }, + { + "smiles": "CCOC(=O)C(C)Cl", + "cid": 10807, + "name": "Compound_10807", + "mw": 136.58 + }, + { + "smiles": "CCOC(=O)C(Cl)Cl", + "cid": 10808, + "name": "Compound_10808", + "mw": 157.0 + }, + { + "smiles": "C1=CC(=C(C=C1[As](=O)(O)[O-])NCS(=O)[O-])O.[Na+].[Na+]", + "cid": 10809, + "name": "Compound_10809", + "mw": 355.11 + }, + { + "smiles": "C1=CC(=C(C=C1[As](=O)(O)O)NCS(=O)O)O", + "cid": 10810, + "name": "Compound_10810", + "mw": 311.15 + }, + { + "smiles": "CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N", + "cid": 10811, + "name": "Compound_10811", + "mw": 312.42 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C)C", + "cid": 10812, + "name": "Compound_10812", + "mw": 134.22 + }, + { + "smiles": "CC1=CC(=NC(=N1)Cl)N(C)C", + "cid": 10813, + "name": "Compound_10813", + "mw": 171.63 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)OC2=CC(=C(C(=C2)O)O)O)O)O)C(=O)O", + "cid": 10814, + "name": "Compound_10814", + "mw": 322.23 + }, + { + "smiles": "COC(=O)C1=CC(=C(C=C1)O)N", + "cid": 10815, + "name": "Compound_10815", + "mw": 167.16 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NN)Cl", + "cid": 10816, + "name": "Compound_10816", + "mw": 170.6 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)O", + "cid": 10817, + "name": "Compound_10817", + "mw": 136.19 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)O", + "cid": 10818, + "name": "Compound_10818", + "mw": 156.21 + }, + { + "smiles": "CC(=C)C1CCC(=CC1)CO", + "cid": 10819, + "name": "Compound_10819", + "mw": 152.24 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(=O)O", + "cid": 10820, + "name": "Compound_10820", + "mw": 164.2 + }, + { + "smiles": "C#CC1=CC=CC=C1", + "cid": 10821, + "name": "Compound_10821", + "mw": 102.14 + }, + { + "smiles": "CCC1=CC=NC=C1", + "cid": 10822, + "name": "Compound_10822", + "mw": 107.16 + }, + { + "smiles": "CCC1=CN=CC=C1", + "cid": 10823, + "name": "Compound_10823", + "mw": 107.16 + }, + { + "smiles": "COC1=CC=CC(=C1)N", + "cid": 10824, + "name": "Compound_10824", + "mw": 123.15 + }, + { + "smiles": "C1=CC=C(C=C1)CS(=O)(=O)NC2=CC=C(C=C2)C(=O)O", + "cid": 10825, + "name": "Compound_10825", + "mw": 291.33 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ce+3]", + "cid": 10826, + "name": "Compound_10826", + "mw": 317.25 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=C(NC2=CC=C(C=C2)OC)NC3=CC=C(C=C3)OC.Cl", + "cid": 10827, + "name": "Compound_10827", + "mw": 427.93 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=C(NC2=CC=C(C=C2)OC)NC3=CC=C(C=C3)OC", + "cid": 10828, + "name": "Compound_10828", + "mw": 391.47 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC", + "cid": 10829, + "name": "Compound_10829", + "mw": 332.31 + }, + { + "smiles": "C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3.Cl", + "cid": 10830, + "name": "Compound_10830", + "mw": 433.94 + }, + { + "smiles": "C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3", + "cid": 10831, + "name": "Compound_10831", + "mw": 397.48 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC=NC(=N2)N", + "cid": 10832, + "name": "Compound_10832", + "mw": 187.21 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N", + "cid": 10833, + "name": "Compound_10833", + "mw": 338.98 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3", + "cid": 10834, + "name": "Compound_10834", + "mw": 245.32 + }, + { + "smiles": "C1=C(C(=O)C(=CC1=NCl)Br)Br", + "cid": 10835, + "name": "Compound_10835", + "mw": 299.35 + }, + { + "smiles": "C[C@@H](CC1=CC=CC=C1)NC", + "cid": 10836, + "name": "Compound_10836", + "mw": 149.24 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NN", + "cid": 10837, + "name": "Compound_10837", + "mw": 151.17 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3.Cl", + "cid": 10838, + "name": "Compound_10838", + "mw": 395.97 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3", + "cid": 10839, + "name": "Compound_10839", + "mw": 359.51 + }, + { + "smiles": "CC1=CC=C(C=C1)[Hg]C2=CC=C(C=C2)C", + "cid": 10840, + "name": "Compound_10840", + "mw": 382.86 + }, + { + "smiles": "C1=CC(=CC=C1N)NC2=CC=C(C=C2)N", + "cid": 10841, + "name": "Compound_10841", + "mw": 199.26 + }, + { + "smiles": "C1=CC(=CC(=C1)SSC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 10842, + "name": "Compound_10842", + "mw": 308.34 + }, + { + "smiles": "CC1=CC(=CC=C1)NC(=O)C", + "cid": 10843, + "name": "Compound_10843", + "mw": 149.19 + }, + { + "smiles": "C1=CC(=C(C=C1[As]=O)N)O.Cl", + "cid": 10844, + "name": "Compound_10844", + "mw": 235.5 + }, + { + "smiles": "C1=CC(=C(C=C1[As]=O)N)O", + "cid": 10845, + "name": "Compound_10845", + "mw": 199.04 + }, + { + "smiles": "C1=CC(=C(C=C1[Hg])Cl)O.O", + "cid": 10846, + "name": "Compound_10846", + "mw": 346.16 + }, + { + "smiles": "C1=CC(=C(C=C1[Hg])Cl)O", + "cid": 10847, + "name": "Compound_10847", + "mw": 328.14 + }, + { + "smiles": "CCN(CCCl)CCCl", + "cid": 10848, + "name": "Compound_10848", + "mw": 170.08 + }, + { + "smiles": "C=CCN(CC=C)C#N", + "cid": 10849, + "name": "Compound_10849", + "mw": 122.17 + }, + { + "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC", + "cid": 10850, + "name": "Compound_10850", + "mw": 470.69 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC", + "cid": 10851, + "name": "Compound_10851", + "mw": 639.02 + }, + { + "smiles": "C1=CC=C(C=C1)CSC(=N)N.Cl", + "cid": 10852, + "name": "Compound_10852", + "mw": 202.71 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)N", + "cid": 10853, + "name": "Compound_10853", + "mw": 150.18 + }, + { + "smiles": "CC1=CC=C(C=C1)CCC2=CC=C(C=C2)C", + "cid": 10854, + "name": "Compound_10854", + "mw": 210.32 + }, + { + "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N", + "cid": 10855, + "name": "Compound_10855", + "mw": 212.26 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(CO)O", + "cid": 10857, + "name": "Compound_10857", + "mw": 168.19 + }, + { + "smiles": "C1=CC=C(C=C1)C=NC2=CC=CC=C2", + "cid": 10858, + "name": "Compound_10858", + "mw": 181.24 + }, + { + "smiles": "CN(CCC1CCCCC1)CCC2CCCCC2", + "cid": 10859, + "name": "Compound_10859", + "mw": 251.46 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2", + "cid": 10860, + "name": "Compound_10860", + "mw": 240.27 + }, + { + "smiles": "CCCCOC(=O)C=CC1=CC=CC=C1", + "cid": 10861, + "name": "Compound_10861", + "mw": 204.27 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C=CC1=CC=CC=C1.Cl", + "cid": 10862, + "name": "Compound_10862", + "mw": 297.83 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C=CC1=CC=CC=C1", + "cid": 10863, + "name": "Compound_10863", + "mw": 261.37 + }, + { + "smiles": "CCCCCC1=CC=CC=C1", + "cid": 10864, + "name": "Compound_10864", + "mw": 148.25 + }, + { + "smiles": "C1=CC=C(C=C1)CCNN=C(N)N", + "cid": 10865, + "name": "Compound_10865", + "mw": 178.24 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1.[Br-]", + "cid": 10866, + "name": "Compound_10866", + "mw": 414.47 + }, + { + "smiles": "C1=CC=C(C=C1)CSCC2=CC=CC=C2", + "cid": 10867, + "name": "Compound_10867", + "mw": 214.33 + }, + { + "smiles": "C1CCC(CC1)N=C=NC2CCCCC2", + "cid": 10868, + "name": "Compound_10868", + "mw": 206.33 + }, + { + "smiles": "COCC1=CC=CC=C1", + "cid": 10869, + "name": "Compound_10869", + "mw": 122.17 + }, + { + "smiles": "CC(C)CC1=CC=CC=C1", + "cid": 10870, + "name": "Compound_10870", + "mw": 134.22 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)Cl", + "cid": 10871, + "name": "Compound_10871", + "mw": 169.61 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", + "cid": 10872, + "name": "Compound_10872", + "mw": 240.31 + }, + { + "smiles": "CCOCC1=CC=CC=C1", + "cid": 10873, + "name": "Compound_10873", + "mw": 136.19 + }, + { + "smiles": "CCCCC1=CN=CC=C1", + "cid": 10874, + "name": "Compound_10874", + "mw": 135.21 + }, + { + "smiles": "CC1=CC=C(C=C1)NN", + "cid": 10875, + "name": "Compound_10875", + "mw": 122.17 + }, + { + "smiles": "C1=COC(=C1)C=CC(=O)O", + "cid": 10876, + "name": "Compound_10876", + "mw": 138.12 + }, + { + "smiles": "CCOC(=O)NCCNC(=O)OCC", + "cid": 10880, + "name": "Compound_10880", + "mw": 204.23 + }, + { + "smiles": "C1=CC=CC(=O)C=C1", + "cid": 10881, + "name": "Compound_10881", + "mw": 106.12 + }, + { + "smiles": "CCCCC(=O)OCC", + "cid": 10882, + "name": "Compound_10882", + "mw": 130.19 + }, + { + "smiles": "CCOC(=O)CCC(=O)C", + "cid": 10883, + "name": "Compound_10883", + "mw": 144.17 + }, + { + "smiles": "CCOC(=O)NCC(C)C", + "cid": 10884, + "name": "Compound_10884", + "mw": 145.2 + }, + { + "smiles": "CCCC(=O)OCC(C)C", + "cid": 10885, + "name": "Compound_10885", + "mw": 144.21 + }, + { + "smiles": "CCCCCC(=O)OCCCCC", + "cid": 10886, + "name": "Compound_10886", + "mw": 186.29 + }, + { + "smiles": "CCCCCCCCC(=O)CCCCCCCC", + "cid": 10887, + "name": "Compound_10887", + "mw": 254.46 + }, + { + "smiles": "CCCCCCCCCCCC(=O)CCCCCCCCCCC", + "cid": 10888, + "name": "Compound_10888", + "mw": 338.62 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC", + "cid": 10889, + "name": "Compound_10889", + "mw": 480.86 + }, + { + "smiles": "CCCCCOC(=O)CCC", + "cid": 10890, + "name": "Compound_10890", + "mw": 158.24 + }, + { + "smiles": "CC1=CC=C(C=C1)N.Cl", + "cid": 10891, + "name": "Compound_10891", + "mw": 143.62 + }, + { + "smiles": "C1=CC(=CC=C1F)F", + "cid": 10892, + "name": "Compound_10892", + "mw": 114.09 + }, + { + "smiles": "C1=CC(=CC=C1N)I", + "cid": 10893, + "name": "Compound_10893", + "mw": 219.02 + }, + { + "smiles": "C1=CC(=CC=C1O)I", + "cid": 10894, + "name": "Compound_10894", + "mw": 220.01 + }, + { + "smiles": "CCC(=O)OCC(C)C", + "cid": 10895, + "name": "Compound_10895", + "mw": 130.19 + }, + { + "smiles": "CCCCCC(C)NC", + "cid": 10896, + "name": "Compound_10896", + "mw": 129.25 + }, + { + "smiles": "C(=CBr)Br", + "cid": 10897, + "name": "Compound_10897", + "mw": 185.85 + }, + { + "smiles": "C(CBr)O", + "cid": 10898, + "name": "Compound_10898", + "mw": 124.96 + }, + { + "smiles": "CCCCl", + "cid": 10899, + "name": "Compound_10899", + "mw": 78.54 + }, + { + "smiles": "C(=CCl)Cl", + "cid": 10900, + "name": "Compound_10900", + "mw": 96.94 + }, + { + "smiles": "C(C#N)N", + "cid": 10901, + "name": "Compound_10901", + "mw": 56.07 + }, + { + "smiles": "C(CS)S", + "cid": 10902, + "name": "Compound_10902", + "mw": 94.2 + }, + { + "smiles": "CCOC", + "cid": 10903, + "name": "Compound_10903", + "mw": 60.1 + }, + { + "smiles": "C(=O)O.N", + "cid": 10904, + "name": "Compound_10904", + "mw": 63.06 + }, + { + "smiles": "CC(C)(C)ON=O", + "cid": 10906, + "name": "Compound_10906", + "mw": 103.12 + }, + { + "smiles": "CC(C)CC(C)(C)C", + "cid": 10907, + "name": "Compound_10907", + "mw": 114.23 + }, + { + "smiles": "CC(=O)OC(C)(C)C", + "cid": 10908, + "name": "Compound_10908", + "mw": 116.16 + }, + { + "smiles": "CC(C)(O)S(=O)(=O)O", + "cid": 10910, + "name": "Compound_10910", + "mw": 140.16 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C", + "cid": 10911, + "name": "Compound_10911", + "mw": 444.93 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "cid": 10912, + "name": "Compound_10912", + "mw": 533.16 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C", + "cid": 10913, + "name": "Compound_10913", + "mw": 370.78 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C", + "cid": 10914, + "name": "Compound_10914", + "mw": 222.46 + }, + { + "smiles": "CC(=O)O.CC(=O)O.O=[U]=O", + "cid": 10915, + "name": "Compound_10915", + "mw": 390.13 + }, + { + "smiles": "C[N+](C)(C)C[C@@H](CC(=O)[O-])O", + "cid": 10917, + "name": "Compound_10917", + "mw": 161.2 + }, + { + "smiles": "C[N+](C)(C)CCCCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 10919, + "name": "Compound_10919", + "mw": 348.17 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 10921, + "name": "Compound_10921", + "mw": 418.3 + }, + { + "smiles": "CC(C)CCN.Cl", + "cid": 10922, + "name": "Compound_10922", + "mw": 123.63 + }, + { + "smiles": "C(=C[As](Cl)Cl)Cl", + "cid": 10923, + "name": "Compound_10923", + "mw": 207.32 + }, + { + "smiles": "CC(C)CCI", + "cid": 10924, + "name": "Compound_10924", + "mw": 198.05 + }, + { + "smiles": "CC(C)CCS", + "cid": 10925, + "name": "Compound_10925", + "mw": 104.22 + }, + { + "smiles": "CCCC(Cl)Cl", + "cid": 10926, + "name": "Compound_10926", + "mw": 127.01 + }, + { + "smiles": "CCCC(=O)N", + "cid": 10927, + "name": "Compound_10927", + "mw": 87.12 + }, + { + "smiles": "CCOC(=O)Cl", + "cid": 10928, + "name": "Compound_10928", + "mw": 108.52 + }, + { + "smiles": "CC(C)ON=O", + "cid": 10929, + "name": "Compound_10929", + "mw": 89.09 + }, + { + "smiles": "CC(C)CC(=O)N", + "cid": 10930, + "name": "Compound_10930", + "mw": 101.15 + }, + { + "smiles": "CC(=CC(=O)O)C", + "cid": 10931, + "name": "Compound_10931", + "mw": 100.12 + }, + { + "smiles": "CC(CC(=O)O)N", + "cid": 10932, + "name": "Compound_10932", + "mw": 103.12 + }, + { + "smiles": "CC1=CSC(=N1)C", + "cid": 10934, + "name": "Compound_10934", + "mw": 113.19 + }, + { + "smiles": "C1=CC(=O)NC1=O", + "cid": 10935, + "name": "Compound_10935", + "mw": 97.07 + }, + { + "smiles": "CCC(C)(C)OC(C(Cl)(Cl)Cl)O", + "cid": 10936, + "name": "Compound_10936", + "mw": 235.54 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CO1.[I-]", + "cid": 10937, + "name": "Compound_10937", + "mw": 267.11 + }, + { + "smiles": "C[N+](C)(C)CC1COCO1.[I-]", + "cid": 10939, + "name": "Compound_10939", + "mw": 273.11 + }, + { + "smiles": "C1=CC(=CC(=C1)N)N.Cl.Cl", + "cid": 10941, + "name": "Compound_10941", + "mw": 181.07 + }, + { + "smiles": "C1=CC(=CC(=C1)N)N.OS(=O)(=O)O", + "cid": 10942, + "name": "Compound_10942", + "mw": 206.22 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)Cl", + "cid": 10943, + "name": "Compound_10943", + "mw": 147.0 + }, + { + "smiles": "CCOC(=O)NC(C(Cl)(Cl)Cl)O", + "cid": 10944, + "name": "Compound_10944", + "mw": 236.48 + }, + { + "smiles": "COC(=O)CC(CF)Cl", + "cid": 10945, + "name": "Compound_10945", + "mw": 154.57 + }, + { + "smiles": "C(C(=O)OC(=O)CCl)Cl", + "cid": 10946, + "name": "Compound_10946", + "mw": 170.98 + }, + { + "smiles": "CC1CCCCCCCCCCCCC(=O)C1", + "cid": 10947, + "name": "Compound_10947", + "mw": 238.41 + }, + { + "smiles": "CCCC(C)OC(=O)N", + "cid": 10948, + "name": "Compound_10948", + "mw": 131.17 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)N", + "cid": 10949, + "name": "Compound_10949", + "mw": 125.14 + }, + { + "smiles": "CC(CC(=O)C)OC(=O)C", + "cid": 10950, + "name": "Compound_10950", + "mw": 144.17 + }, + { + "smiles": "C1=CC=C(C=C1)N.C1=CC=C(C=C1)N.OS(=O)(=O)O", + "cid": 10951, + "name": "Compound_10951", + "mw": 284.34 + }, + { + "smiles": "C1CCC(CC1)Cl", + "cid": 10952, + "name": "Compound_10952", + "mw": 118.61 + }, + { + "smiles": "C1CCOC(=O)C1", + "cid": 10953, + "name": "Compound_10953", + "mw": 100.12 + }, + { + "smiles": "C1CCCC=CCCCCCCCC(=O)CCC1", + "cid": 10954, + "name": "Compound_10954", + "mw": 250.43 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC", + "cid": 10955, + "name": "Compound_10955", + "mw": 394.73 + }, + { + "smiles": "CC(C)CCC#N", + "cid": 10956, + "name": "Compound_10956", + "mw": 97.16 + }, + { + "smiles": "CC(C)COC=O", + "cid": 10957, + "name": "Compound_10957", + "mw": 102.13 + }, + { + "smiles": "CC(C)CON=O", + "cid": 10958, + "name": "Compound_10958", + "mw": 103.12 + }, + { + "smiles": "CC(=O)OCCCl", + "cid": 10959, + "name": "Compound_10959", + "mw": 122.55 + }, + { + "smiles": "CC(=O)OCCO", + "cid": 10960, + "name": "Compound_10960", + "mw": 104.11 + }, + { + "smiles": "[C-]#N.[C-]#N.[Ba+2]", + "cid": 10961, + "name": "Compound_10961", + "mw": 189.36 + }, + { + "smiles": "CCCCI", + "cid": 10962, + "name": "Compound_10962", + "mw": 184.02 + }, + { + "smiles": "C(CCl)C#N", + "cid": 10963, + "name": "Compound_10963", + "mw": 89.53 + }, + { + "smiles": "C(C=O)C=O", + "cid": 10964, + "name": "Compound_10964", + "mw": 72.06 + }, + { + "smiles": "CSCCCl", + "cid": 10965, + "name": "Compound_10965", + "mw": 110.61 + }, + { + "smiles": "CCN=C=S", + "cid": 10966, + "name": "Compound_10966", + "mw": 87.15 + }, + { + "smiles": "C(OCCl)Cl", + "cid": 10967, + "name": "Compound_10967", + "mw": 114.96 + }, + { + "smiles": "CCSC#N", + "cid": 10968, + "name": "Compound_10968", + "mw": 87.15 + }, + { + "smiles": "CC(CCCC(C)(C)O)N.Cl", + "cid": 10969, + "name": "Compound_10969", + "mw": 181.71 + }, + { + "smiles": "C(CC(=O)Cl)C(=O)Cl", + "cid": 10970, + "name": "Compound_10970", + "mw": 154.98 + }, + { + "smiles": "C(#CC(=O)N)C(=O)N", + "cid": 10971, + "name": "Compound_10971", + "mw": 112.09 + }, + { + "smiles": "CC(=O)NCC(=O)O", + "cid": 10972, + "name": "Compound_10972", + "mw": 117.1 + }, + { + "smiles": "CC(C)COC(=O)N", + "cid": 10973, + "name": "Compound_10973", + "mw": 117.15 + }, + { + "smiles": "CC(C)CO[N+](=O)[O-]", + "cid": 10974, + "name": "Compound_10974", + "mw": 119.12 + }, + { + "smiles": "CC(C)(CCCC(=C)C=C)O", + "cid": 10975, + "name": "Compound_10975", + "mw": 154.25 + }, + { + "smiles": "CCCCCC(C)O", + "cid": 10976, + "name": "Compound_10976", + "mw": 116.2 + }, + { + "smiles": "CCCCCCl", + "cid": 10977, + "name": "Compound_10977", + "mw": 106.6 + }, + { + "smiles": "CCCC[Hg]Cl", + "cid": 10978, + "name": "Compound_10978", + "mw": 293.16 + }, + { + "smiles": "CCCON=O", + "cid": 10979, + "name": "Compound_10979", + "mw": 89.09 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Ba+2]", + "cid": 10980, + "name": "Compound_10980", + "mw": 255.42 + }, + { + "smiles": "[Be+2].CC(=O)[O-].CC(=O)[O-]", + "cid": 10981, + "name": "Compound_10981", + "mw": 127.1 + }, + { + "smiles": "CC(C)CCCC(C)N", + "cid": 10982, + "name": "Compound_10982", + "mw": 129.25 + }, + { + "smiles": "CC(=CCN=C(N)N)C", + "cid": 10983, + "name": "Compound_10983", + "mw": 127.19 + }, + { + "smiles": "CC(C)CCOC(=O)N", + "cid": 10984, + "name": "Compound_10984", + "mw": 131.17 + }, + { + "smiles": "CC(C)CCO[N+](=O)[O-]", + "cid": 10985, + "name": "Compound_10985", + "mw": 133.15 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Cd+2]", + "cid": 10986, + "name": "Compound_10986", + "mw": 230.5 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Sr+2]", + "cid": 10987, + "name": "Compound_10987", + "mw": 205.71 + }, + { + "smiles": "CC(C)CCNCCC(C)C", + "cid": 10988, + "name": "Compound_10988", + "mw": 157.3 + }, + { + "smiles": "CC(C)CCOCCC(C)C", + "cid": 10989, + "name": "Compound_10989", + "mw": 158.28 + }, + { + "smiles": "CC(C)CCSCCC(C)C", + "cid": 10990, + "name": "Compound_10990", + "mw": 174.35 + }, + { + "smiles": "C(=CC(=O)O)C#CC#CC(=O)N", + "cid": 10991, + "name": "Compound_10991", + "mw": 163.13 + }, + { + "smiles": "CCCCCCCl", + "cid": 10992, + "name": "Compound_10992", + "mw": 120.62 + }, + { + "smiles": "CCC=CCCO", + "cid": 10993, + "name": "Compound_10993", + "mw": 100.16 + }, + { + "smiles": "C(CC#N)CC#N", + "cid": 10994, + "name": "Compound_10994", + "mw": 94.12 + }, + { + "smiles": "CCCCC[Hg]Cl", + "cid": 10995, + "name": "Compound_10995", + "mw": 307.19 + }, + { + "smiles": "CCCCON=O", + "cid": 10996, + "name": "Compound_10996", + "mw": 103.12 + }, + { + "smiles": "C(=O)[O-].C(=O)[O-].[Ca+2]", + "cid": 10997, + "name": "Compound_10997", + "mw": 130.11 + }, + { + "smiles": "C(=O)[O-].C(=O)[O-].[Co+2]", + "cid": 10998, + "name": "Compound_10998", + "mw": 148.97 + }, + { + "smiles": "C(=O)[O-].C(=O)[O-].[Cu+2]", + "cid": 10999, + "name": "Compound_10999", + "mw": 153.58 + }, + { + "smiles": "C1C=CC=CC=C1", + "cid": 11000, + "name": "Compound_11000", + "mw": 92.14 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OCC", + "cid": 11001, + "name": "Compound_11001", + "mw": 308.51 + }, + { + "smiles": "CCCCSCCCC", + "cid": 11002, + "name": "Compound_11002", + "mw": 146.3 + }, + { + "smiles": "CC(=O)CCCCCCCF", + "cid": 11003, + "name": "Compound_11003", + "mw": 160.23 + }, + { + "smiles": "C(C#CC#CC#CC(=O)N)O", + "cid": 11004, + "name": "Compound_11004", + "mw": 147.13 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)O", + "cid": 11005, + "name": "Compound_11005", + "mw": 228.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCC", + "cid": 11006, + "name": "Compound_11006", + "mw": 226.45 + }, + { + "smiles": "CCCCCCCCCCCCCCCCI", + "cid": 11007, + "name": "Compound_11007", + "mw": 352.34 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 11008, + "name": "Compound_11008", + "mw": 450.88 + }, + { + "smiles": "C(#N)C(Cl)(Cl)Cl", + "cid": 11011, + "name": "Compound_11011", + "mw": 144.39 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O", + "cid": 11012, + "name": "Compound_11012", + "mw": 390.52 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O", + "cid": 11013, + "name": "Compound_11013", + "mw": 536.66 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC=C5[C@@]3(CCC=C5)C", + "cid": 11014, + "name": "Compound_11014", + "mw": 366.5 + }, + { + "smiles": "C[C@]12CC[C@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", + "cid": 11015, + "name": "Compound_11015", + "mw": 374.52 + }, + { + "smiles": "C1CN1P(=O)(N2CC2)N3CC3", + "cid": 11016, + "name": "Compound_11016", + "mw": 173.16 + }, + { + "smiles": "C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]", + "cid": 11017, + "name": "Compound_11017", + "mw": 451.54 + }, + { + "smiles": "CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 11019, + "name": "Compound_11019", + "mw": 387.95 + }, + { + "smiles": "CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 11020, + "name": "Compound_11020", + "mw": 289.13 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)CO", + "cid": 11021, + "name": "Compound_11021", + "mw": 388.5 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)C=O", + "cid": 11022, + "name": "Compound_11022", + "mw": 386.49 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Zn+2].[Zn+2].[Zn+2]", + "cid": 11023, + "name": "Compound_11023", + "mw": 574.37 + }, + { + "smiles": "C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O", + "cid": 11024, + "name": "Compound_11024", + "mw": 501.62 + }, + { + "smiles": "CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]", + "cid": 11026, + "name": "Compound_11026", + "mw": 284.22 + }, + { + "smiles": "CC1C2CC2(CC1=O)C(C)C", + "cid": 11027, + "name": "Compound_11027", + "mw": 152.24 + }, + { + "smiles": "C(=O)([O-])[O-].[Mg+2]", + "cid": 11029, + "name": "Compound_11029", + "mw": 84.31 + }, + { + "smiles": "CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", + "cid": 11032, + "name": "Compound_11032", + "mw": 313.42 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC(=O)N", + "cid": 11033, + "name": "Compound_11033", + "mw": 215.23 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)S(=O)(=O)O", + "cid": 11035, + "name": "Compound_11035", + "mw": 294.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O", + "cid": 11037, + "name": "Compound_11037", + "mw": 305.36 + }, + { + "smiles": "CC1C2CC(C2(C)C)CC1=O", + "cid": 11038, + "name": "Compound_11038", + "mw": 152.24 + }, + { + "smiles": "CC(C)C(=O)OC", + "cid": 11039, + "name": "Compound_11039", + "mw": 102.13 + }, + { + "smiles": "CC(C(=O)OC)O", + "cid": 11040, + "name": "Compound_11040", + "mw": 104.1 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[Zn+2]", + "cid": 11041, + "name": "Compound_11041", + "mw": 153.41 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1", + "cid": 11043, + "name": "Compound_11043", + "mw": 351.12 + }, + { + "smiles": "C1C[NH+]1CCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11044, + "name": "Compound_11044", + "mw": 412.76 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11045, + "name": "Compound_11045", + "mw": 293.17 + }, + { + "smiles": "C1CN1CCCCl", + "cid": 11046, + "name": "Compound_11046", + "mw": 119.59 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+]", + "cid": 11048, + "name": "Compound_11048", + "mw": 691.86 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O", + "cid": 11049, + "name": "Compound_11049", + "mw": 647.89 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2", + "cid": 11050, + "name": "Compound_11050", + "mw": 180.21 + }, + { + "smiles": "CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO", + "cid": 11051, + "name": "Compound_11051", + "mw": 254.33 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O", + "cid": 11052, + "name": "Compound_11052", + "mw": 194.23 + }, + { + "smiles": "C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O", + "cid": 11053, + "name": "Compound_11053", + "mw": 343.34 + }, + { + "smiles": "CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.Cl", + "cid": 11054, + "name": "Compound_11054", + "mw": 376.95 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O", + "cid": 11055, + "name": "Compound_11055", + "mw": 254.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O", + "cid": 11056, + "name": "Compound_11056", + "mw": 292.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]", + "cid": 11057, + "name": "Compound_11057", + "mw": 407.99 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.Cl", + "cid": 11058, + "name": "Compound_11058", + "mw": 345.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 11059, + "name": "Compound_11059", + "mw": 309.41 + }, + { + "smiles": "CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 11060, + "name": "Compound_11060", + "mw": 363.95 + }, + { + "smiles": "CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 11061, + "name": "Compound_11061", + "mw": 327.49 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34O", + "cid": 11064, + "name": "Compound_11064", + "mw": 286.37 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl", + "cid": 11065, + "name": "Compound_11065", + "mw": 313.87 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC", + "cid": 11066, + "name": "Compound_11066", + "mw": 351.36 + }, + { + "smiles": "C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-].[K+].[K+]", + "cid": 11067, + "name": "Compound_11067", + "mw": 390.41 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Br", + "cid": 11068, + "name": "Compound_11068", + "mw": 405.34 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O", + "cid": 11069, + "name": "Compound_11069", + "mw": 422.5 + }, + { + "smiles": "CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.O.Cl", + "cid": 11070, + "name": "Compound_11070", + "mw": 275.73 + }, + { + "smiles": "CC(=C)CN1C(=CC(=O)N(C1=O)C)N", + "cid": 11071, + "name": "Compound_11071", + "mw": 195.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C2=CC=CC=C21)N.Cl", + "cid": 11072, + "name": "Compound_11072", + "mw": 322.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C2=CC=CC=C21)N", + "cid": 11073, + "name": "Compound_11073", + "mw": 286.38 + }, + { + "smiles": "CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 11074, + "name": "Compound_11074", + "mw": 161.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2[N+](=O)[O-])O", + "cid": 11075, + "name": "Compound_11075", + "mw": 189.17 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4=CC5=C(C=C4)OCO5)OCO3", + "cid": 11076, + "name": "Compound_11076", + "mw": 321.33 + }, + { + "smiles": "C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]", + "cid": 11077, + "name": "Compound_11077", + "mw": 229.19 + }, + { + "smiles": "CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC.Cl", + "cid": 11078, + "name": "Compound_11078", + "mw": 330.86 + }, + { + "smiles": "C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl", + "cid": 11079, + "name": "Compound_11079", + "mw": 246.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=C=S", + "cid": 11080, + "name": "Compound_11080", + "mw": 185.25 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O", + "cid": 11081, + "name": "Compound_11081", + "mw": 354.49 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C", + "cid": 11082, + "name": "Compound_11082", + "mw": 216.26 + }, + { + "smiles": "CC1=C(C(=O)CC1O)CC=C", + "cid": 11083, + "name": "Compound_11083", + "mw": 152.19 + }, + { + "smiles": "C1=CC(=C(C(=C1F)F)F)F", + "cid": 11084, + "name": "Compound_11084", + "mw": 150.07 + }, + { + "smiles": "CC1=C(C(=C(C=C1Cl)Cl)O)Cl", + "cid": 11085, 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"C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O", + "cid": 11095, + "name": "Compound_11095", + "mw": 288.25 + }, + { + "smiles": "CN1C2CCCC1CC(=O)C2", + "cid": 11096, + "name": "Compound_11096", + "mw": 153.22 + }, + { + "smiles": "CC(=C(C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", + "cid": 11097, + "name": "Compound_11097", + "mw": 240.3 + }, + { + "smiles": "CN(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 11098, + "name": "Compound_11098", + "mw": 183.25 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)O)O)N", + "cid": 11099, + "name": "Compound_11099", + "mw": 167.21 + }, + { + "smiles": "C1=COC(=C1)C(C(=O)C2=CC=CO2)O", + "cid": 11100, + "name": "Compound_11100", + "mw": 192.17 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)[N+](=O)[O-]", + "cid": 11101, + "name": "Compound_11101", + "mw": 151.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]", + "cid": 11102, + "name": "Compound_11102", + "mw": 591.72 + }, + { + "smiles": "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O", + "cid": 11103, + "name": "Compound_11103", + "mw": 598.7 + }, + { + "smiles": "COC1=CC=CC=C1OC(=O)OC2=CC=CC=C2OC", + "cid": 11104, + "name": "Compound_11104", + "mw": 274.27 + }, + { + "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl", + "cid": 11105, + "name": "Compound_11105", + "mw": 288.78 + }, + { + "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N", + "cid": 11106, + "name": "Compound_11106", + "mw": 252.32 + }, + { + "smiles": "C1=CN=CC=C1C2=CC=NC=C2", + "cid": 11107, + "name": "Compound_11107", + "mw": 156.19 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 11108, + "name": "Compound_11108", + "mw": 218.13 + }, + { + "smiles": "C[N+]1=CC2=CC(=C(C=C2CC1)OC)OC.[Cl-]", + "cid": 11109, + "name": "Compound_11109", + "mw": 241.72 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.OS(=O)(=O)O", + "cid": 11111, + "name": "Compound_11111", + "mw": 307.33 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)NN", + "cid": 11112, + "name": "Compound_11112", + "mw": 137.14 + }, + { + "smiles": "CC(C)CNCCOC(=O)C1=CC(=CC=C1)N.Cl", + "cid": 11114, + "name": "Compound_11114", + "mw": 272.78 + }, + { + "smiles": "CC(C)CNCCOC(=O)C1=CC(=CC=C1)N", + "cid": 11115, + "name": "Compound_11115", + "mw": 236.31 + }, + { + "smiles": "CC(C)CNCCOC(=O)C1=CC=C(C=C1)N.Cl", + "cid": 11116, + "name": "Compound_11116", + "mw": 272.78 + }, + { + "smiles": "CC(C)CNCCOC(=O)C1=CC=C(C=C1)N", + "cid": 11117, + "name": "Compound_11117", + "mw": 236.31 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N", + "cid": 11118, + "name": "Compound_11118", + "mw": 196.21 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)Cl", + "cid": 11119, + "name": "Compound_11119", + "mw": 177.03 + }, + { + "smiles": "COC(=O)C(=O)OC", + "cid": 11120, + "name": "Compound_11120", + "mw": 118.09 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)Br", + "cid": 11121, + "name": "Compound_11121", + "mw": 185.06 + }, + { + "smiles": "CC1=CC(=O)C=CC1=O", + "cid": 11122, + "name": "Compound_11122", + "mw": 122.12 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)N", + "cid": 11123, + "name": "Compound_11123", + "mw": 162.02 + }, + { + "smiles": "CCC(=O)OC", + "cid": 11124, + "name": "Compound_11124", + "mw": 88.11 + }, + { + "smiles": "[Li+].[Li+].C(=O)([O-])[O-]", + "cid": 11125, + "name": "Compound_11125", + "mw": 73.89 + }, + { + "smiles": "CC1=CC=CS1", + "cid": 11126, + "name": "Compound_11126", + "mw": 98.17 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1I)I)I", + "cid": 11127, + "name": "Compound_11127", + "mw": 557.89 + }, + { + "smiles": "CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O", + "cid": 11128, + "name": "Compound_11128", + "mw": 247.25 + }, + { + "smiles": "CC1(C2C1CC(=C)CC2)C", + "cid": 11129, + "name": "Compound_11129", + "mw": 136.24 + }, + { + "smiles": "CCN(CC)CC.Cl", + "cid": 11130, + "name": "Compound_11130", + "mw": 137.65 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O", + "cid": 11134, + "name": "Compound_11134", + "mw": 353.4 + }, + { + "smiles": "C1=CC(=CC=C1N)[Sb](=O)(O)O", + "cid": 11135, + "name": "Compound_11135", + "mw": 263.89 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)O)[Hg]Cl", + "cid": 11136, + "name": "Compound_11136", + "mw": 393.21 + }, + { + "smiles": "C1=CC(=CC(=C1)O)[N+](=O)[O-]", + "cid": 11137, + "name": "Compound_11137", + "mw": 139.11 + }, + { + "smiles": "C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O", + "cid": 11138, + "name": "Compound_11138", + "mw": 210.14 + }, + { + "smiles": "CN(C)CC(C1=CC(=C(C=C1)O)O)O", + "cid": 11139, + "name": "Compound_11139", + "mw": 197.23 + }, + { + "smiles": "COC1=CC=CC(=C1)[N+](=O)[O-]", + "cid": 11140, + "name": "Compound_11140", + "mw": 153.14 + }, + { + "smiles": "CC(C)C1CCC(=C)C=C1", + "cid": 11142, + "name": "Compound_11142", + "mw": 136.24 + }, + { + "smiles": "CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3]", + "cid": 11143, + "name": "Compound_11143", + "mw": 204.25 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Al+3]", + "cid": 11144, + "name": "Compound_11144", + "mw": 793.25 + }, + { + "smiles": "CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 11145, + "name": "Compound_11145", + "mw": 275.18 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC", + "cid": 11146, + "name": "Compound_11146", + "mw": 891.5 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC", + "cid": 11147, + "name": "Compound_11147", + "mw": 807.34 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC", + "cid": 11148, + "name": "Compound_11148", + "mw": 723.18 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1N", + "cid": 11149, + "name": "Compound_11149", + "mw": 150.18 + }, + { + "smiles": "C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.[Mg+2]", + "cid": 11150, + "name": "Compound_11150", + "mw": 178.52 + }, + { + "smiles": "C1=CC(=C(C=C1CON)O)Br", + "cid": 11151, + "name": "Compound_11151", + "mw": 218.05 + }, + { + "smiles": "CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC", + "cid": 11152, + "name": "Compound_11152", + "mw": 276.38 + }, + { + "smiles": "CC[O-].CC[O-].CC[O-].[Al+3]", + "cid": 11153, + "name": "Compound_11153", + "mw": 162.16 + }, + { + "smiles": "C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 11154, + "name": "Compound_11154", + "mw": 224.18 + }, + { + "smiles": "C1=CC(=CC=C1OCOC2=CC=C(C=C2)Cl)Cl", + "cid": 11155, + "name": "Compound_11155", + "mw": 269.13 + }, + { + "smiles": "CCCC1CCCCN1.Cl", + "cid": 11156, + "name": "Compound_11156", + "mw": 163.69 + }, + { + "smiles": "C1=CC=C(C=C1)CNN", + "cid": 11157, + "name": "Compound_11157", + "mw": 122.17 + }, + { + "smiles": "C1=CC(=CC=C1C=O)N", + "cid": 11158, + "name": "Compound_11158", + "mw": 121.14 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1.CC(=O)O", + "cid": 11159, + "name": "Compound_11159", + "mw": 368.61 + }, + { + "smiles": "CC(C)CC(=O)OC", + "cid": 11160, + "name": "Compound_11160", + "mw": 116.16 + }, + { + "smiles": "C(C(=O)NCC(=O)NCC(=O)O)N", + "cid": 11161, + "name": "Compound_11161", + "mw": 189.17 + }, + { + "smiles": "C1CC(CCC1O)O", + "cid": 11162, + "name": "Compound_11162", + "mw": 116.16 + }, + { + "smiles": "C(C(=O)NCC(=O)O)N", + "cid": 11163, + "name": "Compound_11163", + "mw": 132.12 + }, + { + "smiles": "C1C(O1)CO", + "cid": 11164, + "name": "Compound_11164", + "mw": 74.08 + }, + { + "smiles": "CCCN.Cl", + "cid": 11165, + "name": "Compound_11165", + "mw": 95.57 + }, + { + "smiles": "C=CCI", + "cid": 11166, + "name": "Compound_11166", + "mw": 167.98 + }, + { + "smiles": "CN=C=S", + "cid": 11167, + "name": "Compound_11167", + "mw": 73.12 + }, + { + "smiles": "CSC#N", + "cid": 11168, + "name": "Compound_11168", + "mw": 73.12 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C", + "cid": 11169, + "name": "Compound_11169", + "mw": 296.62 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", + "cid": 11170, + "name": "Compound_11170", + "mw": 593.24 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "cid": 11171, + "name": "Compound_11171", + "mw": 607.31 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", + "cid": 11172, + "name": "Compound_11172", + "mw": 667.39 + }, + { + "smiles": "CC(=CCO)C", + "cid": 11173, + "name": "Compound_11173", + "mw": 86.13 + }, + { + "smiles": "C(=N[N+](=O)[O-])(N)N", + "cid": 11174, + "name": "Compound_11174", + "mw": 104.07 + }, + { + "smiles": "C1C(=O)N=C(S1)N", + "cid": 11175, + "name": "Compound_11175", + "mw": 116.14 + }, + { + "smiles": "CCCOC(=O)CC(C)C", + "cid": 11176, + "name": "Compound_11176", + "mw": 144.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]", + "cid": 11177, + "name": "Compound_11177", + "mw": 591.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]", + "cid": 11178, + "name": "Compound_11178", + "mw": 632.34 + }, + { + "smiles": "C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2]", + "cid": 11179, + "name": "Compound_11179", + "mw": 431.93 + }, + { + "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]", + "cid": 11180, + "name": "Compound_11180", + "mw": 351.8 + }, + { + "smiles": "C=CCNC(=O)N", + "cid": 11181, + "name": "Compound_11181", + "mw": 100.12 + }, + { + "smiles": "CCCOC", + "cid": 11182, + "name": "Compound_11182", + "mw": 74.12 + }, + { + "smiles": "C[CH2-].C[CH2-].[Mg+2]", + "cid": 11183, + "name": "Compound_11183", + "mw": 82.43 + }, + { + "smiles": "[C-]#N.[C-]#N.[Ni+2]", + "cid": 11184, + "name": "Compound_11184", + "mw": 110.73 + }, + { + "smiles": "C[CH2-].C[CH2-].[Zn+2]", + "cid": 11185, + "name": "Compound_11185", + "mw": 123.51 + }, + { + "smiles": "[C-]#N.[C-]#N.[Zn+2]", + "cid": 11186, + "name": "Compound_11186", + "mw": 117.43 + }, + { + "smiles": "C(=CC(=O)O)C(=O)N", + "cid": 11187, + "name": "Compound_11187", + "mw": 115.09 + }, + { + "smiles": "CCCC(=O)OCC(CO)O", + "cid": 11188, + "name": "Compound_11188", + "mw": 162.18 + }, + { + "smiles": "CCC(=O)[O-].CCC(=O)[O-].[Zn+2]", + "cid": 11189, + "name": "Compound_11189", + "mw": 211.53 + }, + { + "smiles": "CCOCC=C", + "cid": 11191, + "name": "Compound_11191", + "mw": 86.13 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Zn+2]", + "cid": 11192, + "name": "Compound_11192", + "mw": 183.48 + }, + { + "smiles": "CCCCCCC(C)I", + "cid": 11193, + "name": "Compound_11193", + "mw": 240.13 + }, + { + "smiles": "C=CCOCC=C", + "cid": 11194, + "name": "Compound_11194", + "mw": 98.14 + }, + { + "smiles": "C(=O)[O-].C(=O)[O-].[Zn+2]", + "cid": 11195, + "name": "Compound_11195", + "mw": 155.42 + }, + { + "smiles": "CCC=CCCC=CC=O", + "cid": 11196, + "name": "Compound_11196", + "mw": 138.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 11197, + "name": "Compound_11197", + "mw": 368.65 + }, + { + "smiles": "CCN.Cl", + "cid": 11198, + "name": "Compound_11198", + "mw": 81.55 + }, + { + "smiles": "C[As](C)Cl", + "cid": 11200, + "name": "Compound_11200", + "mw": 140.44 + }, + { + "smiles": "CC(Br)Br", + "cid": 11201, + "name": "Compound_11201", + "mw": 187.86 + }, + { + "smiles": "CC(=C)Br", + "cid": 11202, + "name": "Compound_11202", + "mw": 120.98 + }, + { + "smiles": "CC(=C)Cl", + "cid": 11203, + "name": "Compound_11203", + "mw": 76.53 + }, + { + "smiles": "CC(=O)F", + "cid": 11204, + "name": "Compound_11204", + "mw": 62.04 + }, + { + "smiles": "C(Br)(Br)(Br)Br", + "cid": 11205, + "name": "Compound_11205", + "mw": 331.63 + }, + { + "smiles": "CC(C)(C)I", + "cid": 11206, + "name": "Compound_11206", + "mw": 184.02 + }, + { + "smiles": "CS(=O)(=O)F", + "cid": 11207, + "name": "Compound_11207", + "mw": 98.1 + }, + { + "smiles": "CC1(CO1)C", + "cid": 11208, + "name": "Compound_11208", + "mw": 72.11 + }, + { + "smiles": "C[N+](C)(C)C.F[P-](F)(F)(F)(F)F", + "cid": 11209, + "name": "Compound_11209", + "mw": 219.11 + }, + { + "smiles": "CC(C)(C)C=C", + "cid": 11210, + "name": "Compound_11210", + "mw": 84.16 + }, + { + "smiles": "C=CC(=O)OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 11211, + "name": "Compound_11211", + "mw": 404.12 + }, + { + "smiles": "C1(=C(C(C(C1(F)F)(F)F)(F)F)F)F", + "cid": 11212, + "name": "Compound_11212", + "mw": 212.04 + }, + { + "smiles": "CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O", + "cid": 11213, + "name": "Compound_11213", + "mw": 275.35 + }, + { + "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", + "cid": 11214, + "name": "Compound_11214", + "mw": 548.67 + }, + { + "smiles": "CCC(C)(C)C(C)C", + "cid": 11215, + "name": "Compound_11215", + "mw": 114.23 + }, + { + "smiles": "CCC(C)(C)C(=C)C", + "cid": 11216, + "name": "Compound_11216", + "mw": 112.22 + }, + { + "smiles": "CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H]([C@@H]([C@]5(C4[C@@H](C3)OC(=O)C)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C", + "cid": 11217, + "name": "Compound_11217", + "mw": 735.91 + }, + { + "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)OC)O", + "cid": 11218, + "name": "Compound_11218", + "mw": 710.81 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O", + "cid": 11219, + "name": "Compound_11219", + "mw": 406.52 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])Br", + "cid": 11220, + "name": "Compound_11220", + "mw": 229.93 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O", + "cid": 11222, + "name": "Compound_11222", + "mw": 362.47 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C.Cl", + "cid": 11223, + "name": "Compound_11223", + "mw": 340.29 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O", + "cid": 11224, + "name": "Compound_11224", + "mw": 388.46 + }, + { + "smiles": "C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O", + "cid": 11225, + "name": "Compound_11225", + "mw": 414.5 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3", + "cid": 11226, + "name": "Compound_11226", + "mw": 367.49 + }, + { + "smiles": "CC[N+](CC)(P(OCC)OCC)P(=O)([O-])OC", + "cid": 11227, + "name": "Compound_11227", + "mw": 287.23 + }, + { + "smiles": "CCC(C)(C)CC", + "cid": 11229, + "name": "Compound_11229", + "mw": 100.2 + }, + { + "smiles": "CC1=CCC(CC1)(C(C)C)O", + "cid": 11230, + "name": "Compound_11230", + "mw": 154.25 + }, + { + "smiles": "C#CC1(CCCCC1)OC(=O)NC(=O)N", + "cid": 11231, + "name": "Compound_11231", + "mw": 210.23 + }, + { + "smiles": "CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C", + "cid": 11232, + "name": "Compound_11232", + "mw": 368.37 + }, + { + "smiles": "CCCC(C)(C)CC", + "cid": 11233, + "name": "Compound_11233", + "mw": 114.23 + }, + { + "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O", + "cid": 11234, + "name": "Compound_11234", + "mw": 257.22 + }, + { + "smiles": "CCCC[Sn](CCCC)(F)F", + "cid": 11235, + "name": "Compound_11235", + "mw": 270.94 + }, + { + "smiles": "C(=O)(N)NN.Cl", + "cid": 11236, + "name": "Compound_11236", + "mw": 111.53 + }, + { + "smiles": "CC[Al](Cl)Cl", + "cid": 11237, + "name": "Compound_11237", + "mw": 126.95 + }, + { + "smiles": "CC(C)C=C", + "cid": 11239, + "name": "Compound_11239", + "mw": 70.14 + }, + { + "smiles": "CCC(=C)C", + "cid": 11240, + "name": "Compound_11240", + "mw": 70.13 + }, + { + "smiles": "CC(=C)CCl", + "cid": 11241, + "name": "Compound_11241", + "mw": 90.55 + }, + { + "smiles": "CC(C=C)Cl", + "cid": 11242, + "name": "Compound_11242", + "mw": 90.55 + }, + { + "smiles": "CC(=CCl)Cl", + "cid": 11243, + "name": "Compound_11243", + "mw": 110.97 + }, + { + "smiles": "C=CC(Cl)Cl", + "cid": 11244, + "name": "Compound_11244", + "mw": 110.97 + }, + { + "smiles": "CC=C(Cl)Cl", + "cid": 11245, + "name": "Compound_11245", + "mw": 110.97 + }, + { + "smiles": "CC(=O)[O-].[Ag+]", + "cid": 11246, + "name": "Compound_11246", + "mw": 166.91 + }, + { + "smiles": "CC(=O)[O-].[Tl+]", + "cid": 11247, + "name": "Compound_11247", + "mw": 263.43 + }, + { + "smiles": "C(=O)([O-])[O-].[Fe+2]", + "cid": 11248, + "name": "Compound_11248", + "mw": 115.85 + }, + { + "smiles": "CC(C)C(=C)C", + "cid": 11249, + "name": "Compound_11249", + "mw": 84.16 + }, + { + "smiles": "CC(=C(C)C)C", + "cid": 11250, + "name": "Compound_11250", + "mw": 84.16 + }, + { + "smiles": "CC(C)C(=O)C", + "cid": 11251, + "name": "Compound_11251", + "mw": 86.13 + }, + { + "smiles": "CC(C(C)Cl)O", + "cid": 11252, + "name": "Compound_11252", + "mw": 108.57 + }, + { + "smiles": "CC([N+](=O)[O-])Br", + "cid": 11253, + "name": "Compound_11253", + "mw": 153.96 + }, + { + "smiles": "C1C(O1)C2CO2", + "cid": 11254, + "name": "Compound_11254", + "mw": 86.09 + }, + { + "smiles": "CCC(C)C(C)(C)C", + "cid": 11255, + "name": "Compound_11255", + "mw": 114.23 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N", + "cid": 11257, + "name": "Compound_11257", + "mw": 290.34 + }, + { + "smiles": "CC1(SCCS1)C2=CC=C(C=C2)F", + "cid": 11258, + "name": "Compound_11258", + "mw": 214.33 + }, + { + "smiles": "CC1=C(C=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)N", + "cid": 11259, + "name": "Compound_11259", + "mw": 311.41 + }, + { + "smiles": "CCC(C)C(C)C", + "cid": 11260, + "name": "Compound_11260", + "mw": 100.2 + }, + { + "smiles": "CCC(C)C(C)O", + "cid": 11261, + "name": "Compound_11261", + "mw": 102.18 + }, + { + "smiles": "CCC(C)C(=O)C", + "cid": 11262, + "name": "Compound_11262", + "mw": 100.16 + }, + { + "smiles": "C(C(C(=O)O)Cl)Cl", + "cid": 11263, + "name": "Compound_11263", + "mw": 142.97 + }, + { + "smiles": "CCC(C(C)C)O", + "cid": 11264, + "name": "Compound_11264", + "mw": 102.18 + }, + { + "smiles": "CCC(=O)C(C)C", + "cid": 11265, + "name": "Compound_11265", + "mw": 100.16 + }, + { + "smiles": "CCC(C(=O)O)O", + "cid": 11266, + "name": "Compound_11266", + "mw": 104.1 + }, + { + "smiles": "C(C(C(=O)O)O)N", + "cid": 11267, + "name": "Compound_11267", + "mw": 105.09 + }, + { + "smiles": "CC(C)C(C(=O)O)Br", + "cid": 11268, + "name": "Compound_11268", + "mw": 181.03 + }, + { + "smiles": "CC(C)C(C)C(C)C", + "cid": 11269, + "name": "Compound_11269", + "mw": 114.23 + }, + { + "smiles": "CC(C)C(=C(C)C)C", + "cid": 11270, + "name": "Compound_11270", + "mw": 112.22 + }, + { + "smiles": "CC(C)C(=O)C(C)C", + "cid": 11271, + "name": "Compound_11271", + "mw": 114.19 + }, + { + "smiles": "CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O", + "cid": 11272, + "name": "Compound_11272", + "mw": 348.48 + }, + { + "smiles": "C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O", + "cid": 11273, + "name": "Compound_11273", + "mw": 302.41 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C", + "cid": 11274, + "name": "Compound_11274", + "mw": 320.47 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)CO)C", + "cid": 11275, + "name": "Compound_11275", + "mw": 304.47 + }, + { + "smiles": "CC(=O)OCC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", + "cid": 11276, + "name": "Compound_11276", + "mw": 374.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)S(=O)(=O)O", + "cid": 11277, + "name": "Compound_11277", + "mw": 224.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)O", + "cid": 11278, + "name": "Compound_11278", + "mw": 224.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)O)C(=O)O", + "cid": 11279, + "name": "Compound_11279", + "mw": 152.15 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C", + "cid": 11280, + "name": "Compound_11280", + "mw": 382.63 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC", + "cid": 11281, + "name": "Compound_11281", + "mw": 311.38 + }, + { + "smiles": "CN(C)CC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC.Cl", + "cid": 11282, + "name": "Compound_11282", + "mw": 439.98 + }, + { + "smiles": "CN(C)CC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC", + "cid": 11283, + "name": "Compound_11283", + "mw": 403.52 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)CO", + "cid": 11284, + "name": "Compound_11284", + "mw": 272.35 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CO)C=CC4=CC=CC=C42", + "cid": 11285, + "name": "Compound_11285", + "mw": 272.35 + }, + { + "smiles": "CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C", + "cid": 11286, + "name": "Compound_11286", + "mw": 224.22 + }, + { + "smiles": "CC1=C2C(=CC=CC2=CC=C1)C", + "cid": 11287, + "name": "Compound_11287", + "mw": 156.23 + }, + { + "smiles": "C1=CC(=C(C(=C1)C(=O)O)C(=O)O)C(=O)O", + "cid": 11288, + "name": "Compound_11288", + "mw": 210.14 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC", + "cid": 11289, + "name": "Compound_11289", + "mw": 380.87 + }, + { + "smiles": "CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 11290, + "name": "Compound_11290", + "mw": 411.45 + }, + { + "smiles": "CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4", + "cid": 11291, + "name": "Compound_11291", + "mw": 261.37 + }, + { + "smiles": "C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl", + "cid": 11292, + "name": "Compound_11292", + "mw": 323.83 + }, + { + "smiles": "C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", + "cid": 11293, + "name": "Compound_11293", + "mw": 287.37 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]", + "cid": 11294, + "name": "Compound_11294", + "mw": 364.92 + }, + { + "smiles": "C1=CC2=CC(=O)C(=C(C(=C2C(=C1)O)O)O)O", + "cid": 11296, + "name": "Compound_11296", + "mw": 220.18 + }, + { + "smiles": "C1=CC2=C(C(=C1)O)C(=CN2)CCN", + "cid": 11297, + "name": "Compound_11297", + "mw": 176.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])N", + "cid": 11298, + "name": "Compound_11298", + "mw": 152.15 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C", + "cid": 11300, + "name": "Compound_11300", + "mw": 370.67 + }, + { + "smiles": "CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O", + "cid": 11301, + "name": "Compound_11301", + "mw": 292.46 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C", + "cid": 11302, + "name": "Compound_11302", + "mw": 290.45 + }, + { + "smiles": "CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CCC4=O)C)O", + "cid": 11303, + "name": "Compound_11303", + "mw": 290.45 + }, + { + "smiles": "CC1=CC=C(C2=CC=CC=C12)C", + "cid": 11304, + "name": "Compound_11304", + "mw": 156.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)O", + "cid": 11305, + "name": "Compound_11305", + "mw": 160.17 + }, + { + "smiles": "CC1=C2C=CC=C(C2=CC=C1)C", + "cid": 11306, + "name": "Compound_11306", + "mw": 156.23 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3=C(CCCC3)C(=O)O2", + "cid": 11307, + "name": "Compound_11307", + "mw": 368.39 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)O)OC)OC", + "cid": 11308, + "name": "Compound_11308", + "mw": 212.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)Br", + "cid": 11309, + "name": "Compound_11309", + "mw": 257.13 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C", + "cid": 11310, + "name": "Compound_11310", + "mw": 258.27 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CO)N", + "cid": 11311, + "name": "Compound_11311", + "mw": 241.25 + }, + { + "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 11312, + "name": "Compound_11312", + "mw": 184.11 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 11313, + "name": "Compound_11313", + "mw": 696.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O", + "cid": 11314, + "name": "Compound_11314", + "mw": 652.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)O", + "cid": 11315, + "name": "Compound_11315", + "mw": 328.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2Br)O", + "cid": 11316, + "name": "Compound_11316", + "mw": 223.07 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)C", + "cid": 11317, + "name": "Compound_11317", + "mw": 156.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)O", + "cid": 11318, + "name": "Compound_11318", + "mw": 160.17 + }, + { + "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O.C1=CC=C(C(=C1)C(=O)O)O", + "cid": 11319, + "name": "Compound_11319", + "mw": 432.52 + }, + { + "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O", + "cid": 11320, + "name": "Compound_11320", + "mw": 294.4 + }, + { + "smiles": "CC(=O)N1C2=CC=CC=C2C(=O)C1=O", + "cid": 11321, + "name": "Compound_11321", + "mw": 189.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 11323, + "name": "Compound_11323", + "mw": 350.46 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NO)C2=CC=CC=C2", + "cid": 11324, + "name": "Compound_11324", + "mw": 197.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCBr", + "cid": 11325, + "name": "Compound_11325", + "mw": 254.08 + }, + { + "smiles": "CC1=CC2=C(C=CC=C2C=C1)C", + "cid": 11326, + "name": "Compound_11326", + "mw": 156.23 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C(=C1)C", + "cid": 11327, + "name": "Compound_11327", + "mw": 156.23 + }, + { + "smiles": "CC1=CC2=CC=CC(=C2C=C1)C", + "cid": 11328, + "name": "Compound_11328", + "mw": 156.23 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC=C)C(=O)O)C", + "cid": 11329, + "name": "Compound_11329", + "mw": 601.19 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC=C)C(=O)O)C", + "cid": 11330, + "name": "Compound_11330", + "mw": 330.43 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl", + "cid": 11331, + "name": "Compound_11331", + "mw": 255.48 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl", + "cid": 11332, + "name": "Compound_11332", + "mw": 221.04 + }, + { + "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O", + "cid": 11333, + "name": "Compound_11333", + "mw": 342.3 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)O", + "cid": 11334, + "name": "Compound_11334", + "mw": 163.0 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)O", + "cid": 11335, + "name": "Compound_11335", + "mw": 122.17 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)O", + "cid": 11336, + "name": "Compound_11336", + "mw": 423.72 + }, + { + "smiles": "C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O", + "cid": 11337, + "name": "Compound_11337", + "mw": 305.2 + }, + { + "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O", + "cid": 11339, + "name": "Compound_11339", + "mw": 422.58 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)C", + "cid": 11340, + "name": "Compound_11340", + "mw": 134.18 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Br", + "cid": 11341, + "name": "Compound_11341", + "mw": 202.01 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C(=C2O)C=CC(=C3O)O", + "cid": 11342, + "name": "Compound_11342", + "mw": 226.23 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11344, + "name": "Compound_11344", + "mw": 422.35 + }, + { + "smiles": "CC(C)C1=CC=CC=C1C(C)C", + "cid": 11345, + "name": "Compound_11345", + "mw": 162.28 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1[N+](=O)[O-]", + "cid": 11346, + "name": "Compound_11346", + "mw": 165.15 + }, + { + "smiles": "CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 11347, + "name": "Compound_11347", + "mw": 238.25 + }, + { + "smiles": "C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11348, + "name": "Compound_11348", + "mw": 184.11 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O", + "cid": 11349, + "name": 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"cid": 11359, + "name": "Compound_11359", + "mw": 144.18 + }, + { + "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3[As]2Cl", + "cid": 11362, + "name": "Compound_11362", + "mw": 277.59 + }, + { + "smiles": "CC(=O)C(=O)C1=CC=CC=C1", + "cid": 11363, + "name": "Compound_11363", + "mw": 148.16 + }, + { + "smiles": "CC(=O)N(C)C1=CC=CC=C1", + "cid": 11364, + "name": "Compound_11364", + "mw": 149.19 + }, + { + "smiles": "CC(=O)N(C1=CC=CC=C1)Cl", + "cid": 11365, + "name": "Compound_11365", + "mw": 169.61 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=C2CCCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O", + "cid": 11366, + "name": "Compound_11366", + "mw": 366.41 + }, + { + "smiles": "CN(C1=CC=C(C=C1)O)C(=O)C(Cl)Cl", + "cid": 11367, + "name": "Compound_11367", + "mw": 234.08 + }, + { + "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O.Cl", + "cid": 11368, + "name": "Compound_11368", + "mw": 337.85 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)N", + "cid": 11369, + "name": "Compound_11369", + "mw": 149.24 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)O", + "cid": 11370, + "name": "Compound_11370", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC=C2C(=O)O", + "cid": 11371, + "name": "Compound_11371", + "mw": 257.24 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)Br", + "cid": 11372, + "name": "Compound_11372", + "mw": 207.07 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)N)N=C1", + "cid": 11373, + "name": "Compound_11373", + "mw": 144.18 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)O)N=C1", + "cid": 11374, + "name": "Compound_11374", + "mw": 145.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C=N2)N", + "cid": 11375, + "name": "Compound_11375", + "mw": 144.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C=N2)O", + "cid": 11376, + "name": "Compound_11376", + "mw": 145.16 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)N)N=C1", + "cid": 11377, + "name": "Compound_11377", + "mw": 144.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)N", + "cid": 11379, + "name": "Compound_11379", + "mw": 144.18 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)Cl)N(CC)CC", + "cid": 11380, + "name": "Compound_11380", + "mw": 257.77 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)O", + "cid": 11381, + "name": "Compound_11381", + "mw": 170.21 + }, + { + "smiles": "[C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-]", + "cid": 11382, + "name": "Compound_11382", + "mw": 288.31 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)C", + "cid": 11383, + "name": "Compound_11383", + "mw": 179.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)N", + "cid": 11384, + "name": "Compound_11384", + "mw": 194.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC(=CC3=N2)N", + "cid": 11385, + "name": "Compound_11385", + "mw": 194.24 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=C1C", + "cid": 11386, + "name": "Compound_11386", + "mw": 156.23 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=C(C=C2)C", + "cid": 11387, + "name": "Compound_11387", + "mw": 156.23 + }, + { + "smiles": "C1C=CCN[C@@H]1C2=CN=CC=C2", + "cid": 11388, + "name": "Compound_11388", + "mw": 160.22 + }, + { + "smiles": "C1=CC=NC(=C1)C2=CN=CC=C2", + "cid": 11389, + "name": "Compound_11389", + "mw": 156.19 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O", + "cid": 11390, + "name": "Compound_11390", + "mw": 288.3 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N.OS(=O)(=O)O", + "cid": 11391, + "name": "Compound_11391", + "mw": 448.55 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)[N+](=O)[O-]", + "cid": 11392, + "name": "Compound_11392", + "mw": 173.17 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)CC(=O)O", + "cid": 11393, + "name": "Compound_11393", + "mw": 186.21 + }, + { + "smiles": "CC(=O)NC1=CC2=CC=CC=C2C=C1", + "cid": 11394, + "name": "Compound_11394", + "mw": 185.23 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)N=NC3=CC4=CC=CC=C4C=C3", + "cid": 11395, + "name": "Compound_11395", + "mw": 282.35 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC(=C2)C", + "cid": 11396, + "name": "Compound_11396", + "mw": 156.23 + }, + { + "smiles": "C1=CC(=CC2=C1C=CC(=C2)O)O", + "cid": 11397, + "name": "Compound_11397", + "mw": 160.17 + }, + { + "smiles": "CC(CN)C1=CC=CC=C1", + "cid": 11398, + "name": "Compound_11398", + "mw": 135.21 + }, + { + "smiles": "CCOC(=O)C1=CC(=CC=C1)N", + "cid": 11400, + "name": "Compound_11400", + "mw": 165.19 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)F)O.Br", + "cid": 11401, + "name": "Compound_11401", + "mw": 292.19 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)F)O", + "cid": 11402, + "name": "Compound_11402", + "mw": 211.28 + }, + { + "smiles": "CCCCNCC(C1=CC(=CC=C1)F)O.Br", + "cid": 11403, + "name": "Compound_11403", + "mw": 292.19 + }, + { + "smiles": "CCCCNCC(C1=CC(=CC=C1)F)O", + "cid": 11404, + "name": "Compound_11404", + "mw": 211.28 + }, + { + "smiles": "CC(CC1=CC=CC=C1O)NC", + "cid": 11405, + "name": "Compound_11405", + "mw": 165.24 + }, + { + "smiles": "C=CCOC(=O)C1=CC=CC=C1", + "cid": 11406, + "name": "Compound_11406", + "mw": 162.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Hg+2]", + "cid": 11407, + "name": "Compound_11407", + "mw": 442.82 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCCCF", + "cid": 11408, + "name": "Compound_11408", + "mw": 210.25 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CO1", + "cid": 11409, + "name": "Compound_11409", + "mw": 168.19 + }, + { + "smiles": "CCC(C)C(C)CC", + "cid": 11412, + "name": "Compound_11412", + "mw": 114.23 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[K+].[K+]", + "cid": 11413, + "name": "Compound_11413", + "mw": 166.21 + }, + { + "smiles": "C1=CC=C(C(=C1)Br)Br", + "cid": 11414, + "name": "Compound_11414", + "mw": 235.91 + }, + { + "smiles": "C1=CC=C(C(=C1)Br)I", + "cid": 11415, + "name": "Compound_11415", + "mw": 282.91 + }, + { + "smiles": "CC1CCCCC1C", + "cid": 11416, + "name": "Compound_11416", + "mw": 112.22 + }, + { + "smiles": "CC1=C(C=NC=C1)C", + "cid": 11417, + "name": "Compound_11417", + "mw": 107.16 + }, + { + "smiles": "CC1CCCCC1O", + "cid": 11418, + "name": "Compound_11418", + "mw": 114.19 + }, + { + "smiles": "CC1CCCCC1=O", + "cid": 11419, + "name": "Compound_11419", + "mw": 112.17 + }, + { + "smiles": "CC1=C(N=CC=C1)C", + "cid": 11420, + "name": "Compound_11420", + "mw": 107.16 + }, + { + "smiles": "C1=CC(=O)C(=O)C=C1", + "cid": 11421, + "name": "Compound_11421", + "mw": 108.1 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)Br", + "cid": 11422, + "name": "Compound_11422", + "mw": 186.05 + }, + { + "smiles": "CC1=C(C=CC(=C1)Br)N", + "cid": 11423, + "name": "Compound_11423", + "mw": 186.05 + }, + { + "smiles": "CC1=CC(=O)C(=CC=C1)O", + "cid": 11424, + "name": "Compound_11424", + "mw": 136.15 + }, + { + "smiles": "CCCCCCCCC(=C(CCCCCCCCCCCC(=O)OCC)I)I", + "cid": 11425, + "name": "Compound_11425", + "mw": 618.42 + }, + { + "smiles": "CCOC(=O)C(CSSCC(C(=O)OCC)N)N", + "cid": 11426, + "name": "Compound_11426", + "mw": 296.41 + }, + { + "smiles": "CSCCC(C(=O)O)O", + "cid": 11427, + "name": "Compound_11427", + "mw": 150.2 + }, + { + "smiles": "CCC(CC)O", + "cid": 11428, + "name": "Compound_11428", + "mw": 88.15 + }, + { + "smiles": "CCC(CO)O", + "cid": 11429, + "name": "Compound_11429", + "mw": 90.12 + }, + { + "smiles": "C(=O)([O-])[O-].[K+].[K+]", + "cid": 11430, + "name": "Compound_11430", + "mw": 138.2 + }, + { + "smiles": "C(=O)([O-])[O-].[Rb+].[Rb+]", + "cid": 11431, + "name": "Compound_11431", + "mw": 230.94 + }, + { + "smiles": "C1=NN=CN1N", + "cid": 11432, + "name": "Compound_11432", + "mw": 84.08 + }, + { + "smiles": "CC(=O)O.CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)[Hg]", + "cid": 11433, + "name": "Compound_11433", + "mw": 465.96 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)[Hg]", + "cid": 11434, + "name": "Compound_11434", + "mw": 405.91 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O", + "cid": 11437, + "name": "Compound_11437", + "mw": 287.23 + }, + { + "smiles": "C1CC(=O)N=C1[O-].C1CC(=O)N=C1[O-].[Hg+2]", + "cid": 11438, + "name": "Compound_11438", + "mw": 396.75 + }, + { + "smiles": "C1CC(=O)NC1=O", + "cid": 11439, + "name": "Compound_11439", + "mw": 99.09 + }, + { + "smiles": "CC1=CC(=C(C=C1C(=O)O)C(C)C)O", + "cid": 11440, + "name": "Compound_11440", + "mw": 194.23 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br", + "cid": 11441, + "name": "Compound_11441", + "mw": 247.0 + }, + { + "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", + "cid": 11442, + "name": "Compound_11442", + "mw": 302.41 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=C=O)N=C=O", + "cid": 11443, + "name": "Compound_11443", + "mw": 174.16 + }, + { + "smiles": "CN1C=NC=C1CC(C(=O)O)NC(=O)CCN", + "cid": 11444, + "name": "Compound_11444", + "mw": 240.26 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2C", + "cid": 11445, + "name": "Compound_11445", + "mw": 210.28 + }, + { + "smiles": "CCCC(C(=O)O)Br", + "cid": 11446, + "name": "Compound_11446", + "mw": 181.03 + }, + { + "smiles": "CCCC(C)C(C)C", + "cid": 11447, + "name": "Compound_11447", + "mw": 114.23 + }, + { + "smiles": "CC(=C)C(=O)OC(C)(C)C", + "cid": 11448, + "name": "Compound_11448", + "mw": 142.2 + }, + { + "smiles": "CCCCCC(=O)C(=O)C", + "cid": 11449, + "name": "Compound_11449", + "mw": 142.2 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC=C1)O", + "cid": 11450, + "name": "Compound_11450", + "mw": 150.22 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)O", + "cid": 11451, + "name": "Compound_11451", + "mw": 174.18 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)[As](=O)(O)O", + "cid": 11453, + "name": "Compound_11453", + "mw": 259.09 + }, + { + "smiles": "CC(C1=CC=CC=C1)Br", + "cid": 11454, + "name": "Compound_11454", + "mw": 185.06 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)C", + "cid": 11455, + "name": "Compound_11455", + "mw": 134.18 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C(=O)O", + "cid": 11456, + "name": "Compound_11456", + "mw": 201.02 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)[N+](=O)[O-]", + "cid": 11457, + "name": "Compound_11457", + "mw": 202.01 + }, + { + "smiles": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O", + "cid": 11458, + "name": "Compound_11458", + "mw": 342.3 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 11459, + "name": "Compound_11459", + "mw": 184.11 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OC", + "cid": 11460, + "name": "Compound_11460", + "mw": 150.18 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)O", + "cid": 11461, + "name": "Compound_11461", + "mw": 152.15 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)Br", + "cid": 11462, + "name": "Compound_11462", + "mw": 199.09 + }, + { + "smiles": "CC1=CCC(=C(C)C)CC1", + "cid": 11463, + "name": "Compound_11463", + "mw": 136.24 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)Br", + "cid": 11464, + "name": "Compound_11464", + "mw": 201.02 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)Br", + "cid": 11465, + "name": "Compound_11465", + "mw": 200.08 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Br", + "cid": 11466, + "name": "Compound_11466", + "mw": 202.01 + }, + { + "smiles": "CC(=C1CCC(CC1)(C)O)C", + "cid": 11467, + "name": "Compound_11467", + "mw": 154.25 + }, + { + "smiles": "CC(C)C1=CCC(CC1)(C)O", + "cid": 11468, + "name": "Compound_11468", + "mw": 154.25 + }, + { + "smiles": "COCC1=CC=C(O1)[N+](=O)[O-]", + "cid": 11469, + "name": "Compound_11469", + "mw": 157.12 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)O", + "cid": 11470, + "name": "Compound_11470", + "mw": 164.16 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 11471, + "name": "Compound_11471", + "mw": 270.24 + }, + { + "smiles": "C1=CN=CC=C1CO", + "cid": 11472, + "name": "Compound_11472", + "mw": 109.13 + }, + { + "smiles": "C1=CC=C(C=C1)N=O", + "cid": 11473, + "name": "Compound_11473", + "mw": 107.11 + }, + { + "smiles": "C1=CC=NC(=C1)CO", + "cid": 11474, + "name": "Compound_11474", + "mw": 109.13 + }, + { + "smiles": "CCC1=CC(=CC=C1)N", + "cid": 11475, + "name": "Compound_11475", + "mw": 121.18 + }, + { + "smiles": "CC1=CC(=CC=C1)CO", + "cid": 11476, + "name": "Compound_11476", + "mw": 122.17 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C=O", + "cid": 11477, + "name": "Compound_11477", + "mw": 140.57 + }, + { + "smiles": "C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O", + "cid": 11478, + "name": "Compound_11478", + "mw": 292.34 + }, + { + "smiles": "C1=CC=C(C=C1)[C@H](C(C(=O)O)N)O", + "cid": 11479, + "name": "Compound_11479", + "mw": 181.19 + }, + { + "smiles": "CN(C)C(=O)NC1=CC(=CC=C1)Cl", + "cid": 11480, + "name": "Compound_11480", + "mw": 198.65 + }, + { + "smiles": "CN(C)C(=O)OC1=C[N+](=CC=C1)CC2=CC=CC=C2.[Br-]", + "cid": 11481, + "name": "Compound_11481", + "mw": 337.22 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OCCCl", + "cid": 11483, + "name": "Compound_11483", + "mw": 234.08 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)OCC(=O)O", + "cid": 11484, + "name": "Compound_11484", + "mw": 221.04 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CCl", + "cid": 11485, + "name": "Compound_11485", + "mw": 169.61 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2.OS(=O)(=O)O", + "cid": 11486, + "name": "Compound_11486", + "mw": 267.31 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 11487, + "name": "Compound_11487", + "mw": 169.23 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg]C2=CC=CC=C2", + "cid": 11488, + "name": "Compound_11488", + "mw": 354.8 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O", + "cid": 11490, + "name": "Compound_11490", + "mw": 353.4 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=CC(=C2)C", + "cid": 11491, + "name": "Compound_11491", + "mw": 210.28 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CCN", + "cid": 11492, + "name": "Compound_11492", + "mw": 137.18 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)Cl", + "cid": 11493, + "name": "Compound_11493", + "mw": 169.61 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)OC", + "cid": 11494, + "name": "Compound_11494", + "mw": 165.19 + }, + { + "smiles": "C1=CC(=C(C=C1OCC(=O)O)Cl)Cl", + "cid": 11495, + "name": "Compound_11495", + "mw": 221.04 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C=CC(=O)O", + "cid": 11496, + "name": "Compound_11496", + "mw": 164.16 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)OCC(=O)O", + "cid": 11497, + "name": "Compound_11497", + "mw": 186.59 + }, + { + "smiles": "C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-].OP(=O)(O)O.OP(=O)(O)O", + "cid": 11498, + "name": "Compound_11498", + "mw": 480.17 + }, + { + "smiles": "C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]", + "cid": 11499, + "name": "Compound_11499", + "mw": 284.18 + }, + { + "smiles": "CC(=O)NCC1=CC=CC=C1", + "cid": 11500, + "name": "Compound_11500", + "mw": 149.19 + }, + { + "smiles": "C1=CC=C(C=C1)C=NC2=CC=C(C=C2)O", + "cid": 11501, + "name": "Compound_11501", + "mw": 197.24 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=CC=CC=C2", + "cid": 11502, + "name": "Compound_11502", + "mw": 180.25 + }, + { + "smiles": "CNCCC1=CC=CC=C1", + "cid": 11503, + "name": "Compound_11503", + "mw": 135.21 + }, + { + "smiles": "CCC1=CC=C(C=C1)N", + "cid": 11504, + "name": "Compound_11504", + "mw": 121.18 + }, + { + "smiles": "CC1=CC=C(C=C1)CO", + "cid": 11505, + "name": "Compound_11505", + "mw": 122.17 + }, + { + "smiles": "C1=CC(=CC=C1CO)CO", + "cid": 11506, + "name": "Compound_11506", + "mw": 138.17 + }, + { + "smiles": "CCCC(C)CC", + "cid": 11507, + "name": "Compound_11507", + "mw": 100.2 + }, + { + "smiles": "CCC(C)CCO", + "cid": 11508, + "name": "Compound_11508", + "mw": 102.18 + }, + { + "smiles": "CCCC(=O)CC", + "cid": 11509, + "name": "Compound_11509", + "mw": 100.16 + }, + { + "smiles": "CCOC(=O)NO", + "cid": 11510, + "name": "Compound_11510", + "mw": 105.09 + }, + { + "smiles": "CCC(C)CC(C)C", + "cid": 11511, + "name": "Compound_11511", + "mw": 114.23 + }, + { + "smiles": "CCCC(C)CCC", + "cid": 11512, + "name": "Compound_11512", + "mw": 114.23 + }, + { + "smiles": "CCCC(CCC)O", + "cid": 11513, + "name": "Compound_11513", + "mw": 116.2 + }, + { + "smiles": "CC(C)CC(=O)OCC(C)C", + "cid": 11514, + "name": "Compound_11514", + "mw": 158.24 + }, + { + "smiles": "CCCCC(CCC)O", + "cid": 11515, + "name": "Compound_11515", + "mw": 130.23 + }, + { + "smiles": "CCCCC(=O)CCC", + "cid": 11516, + "name": "Compound_11516", + "mw": 128.21 + }, + { + "smiles": "CCCCCCCC(=O)OCCCC", + "cid": 11517, + "name": "Compound_11517", + "mw": 200.32 + }, + { + "smiles": "CCOC(=O)CCCCCF", + "cid": 11518, + "name": "Compound_11518", + "mw": 162.2 + }, + { + "smiles": "CCCCC(C)CC", + "cid": 11519, + "name": "Compound_11519", + "mw": 114.23 + }, + { + "smiles": "CCCCC(CC)O", + "cid": 11520, + "name": "Compound_11520", + "mw": 116.2 + }, + { + "smiles": "CCCOC(=O)NO", + "cid": 11521, + "name": "Compound_11521", + "mw": 119.12 + }, + { + "smiles": "C1=CC(=CC=C1Br)I", + "cid": 11522, + "name": "Compound_11522", + "mw": 282.91 + }, + { + "smiles": "CC1CCC(CC1)C", + "cid": 11523, + "name": "Compound_11523", + "mw": 112.22 + }, + { + "smiles": "CC1CCC(CC1)O", + "cid": 11524, + "name": "Compound_11524", + "mw": 114.19 + }, + { + "smiles": "CC1CCC(=O)CC1", + "cid": 11525, + "name": "Compound_11525", + "mw": 112.17 + }, + { + "smiles": "CC1=CN=C(C=C1)C", + "cid": 11526, + "name": "Compound_11526", + "mw": 107.16 + }, + { + "smiles": "CCCCCC(CC)O", + "cid": 11527, + "name": "Compound_11527", + "mw": 130.23 + }, + { + "smiles": "CCCCOC(=O)CC", + "cid": 11529, + "name": "Compound_11529", + "mw": 130.19 + }, + { + "smiles": "CCCCOC(=O)CCl", + "cid": 11530, + "name": "Compound_11530", + "mw": 150.6 + }, + { + "smiles": "CCCCCCC(=O)CF", + "cid": 11531, + "name": "Compound_11531", + "mw": 146.2 + }, + { + "smiles": "CCCCCOC(=O)NO", + "cid": 11532, + "name": "Compound_11532", + "mw": 147.17 + }, + { + "smiles": "CC=CBr", + "cid": 11533, + "name": "Compound_11533", + "mw": 120.98 + }, + { + "smiles": "C(C#N)Br", + "cid": 11534, + "name": "Compound_11534", + "mw": 119.95 + }, + { + "smiles": "CC=C=C", + "cid": 11535, + "name": "Compound_11535", + "mw": 54.09 + }, + { + "smiles": "CC=CCl", + "cid": 11536, + "name": "Compound_11536", + "mw": 76.53 + }, + { + "smiles": "C(=CI)I", + "cid": 11537, + "name": "Compound_11537", + "mw": 279.85 + }, + { + "smiles": "C[N+](C)(C)CC=COC.[Br-]", + "cid": 11540, + "name": "Compound_11540", + "mw": 210.11 + }, + { + "smiles": "CCCC(C)(C)C", + "cid": 11542, + "name": "Compound_11542", + "mw": 100.2 + }, + { + "smiles": "CCCC(C)(C)O", + "cid": 11543, + "name": "Compound_11543", + "mw": 102.18 + }, + { + "smiles": "CC(C)(C)N=C=S", + "cid": 11544, + "name": "Compound_11544", + "mw": 115.2 + }, + { + "smiles": "C[N+](C)(C)CC(=O)O.[Cl-]", + "cid": 11545, + "name": "Compound_11545", + "mw": 153.61 + }, + { + "smiles": "CC(=O)CC(C)(C)C", + "cid": 11546, + "name": "Compound_11546", + "mw": 114.19 + }, + { + "smiles": "CCOP(OCC)OP(=O)(N(C)C)OC", + "cid": 11547, + "name": "Compound_11547", + "mw": 259.18 + }, + { + "smiles": "CC(C[N+](C)(C)C)OC(=O)N.[Cl-]", + "cid": 11548, + "name": "Compound_11548", + "mw": 196.68 + }, + { + "smiles": "CC1(CCCCC1)C", + "cid": 11549, + "name": "Compound_11549", + "mw": 112.22 + }, + { + "smiles": "CC1(CCCCC1)O", + "cid": 11550, + "name": "Compound_11550", + "mw": 114.19 + }, + { + "smiles": "CCCCC(C)(C)C", + "cid": 11551, + "name": "Compound_11551", + "mw": 114.23 + }, + { + "smiles": "CC(C)CC=O", + "cid": 11552, + "name": "Compound_11552", + "mw": 86.13 + }, + { + "smiles": "C(CBr)C(=O)O", + "cid": 11553, + "name": "Compound_11553", + "mw": 152.97 + }, + { + "smiles": "C[N+](=NCO)[O-]", + "cid": 11554, + "name": "Compound_11554", + "mw": 90.08 + }, + { + "smiles": "C(=NC(=O)N)(N)N.C(=NC(=O)N)(N)N.OS(=O)(=O)O", + "cid": 11555, + "name": "Compound_11555", + "mw": 302.27 + }, + { + "smiles": "CC(=O)O[N+](=O)[O-]", + "cid": 11557, + "name": "Compound_11557", + "mw": 105.05 + }, + { + "smiles": "CC1C=CC(=O)O1", + "cid": 11558, + "name": "Compound_11558", + "mw": 98.1 + }, + { + "smiles": "CC1=CCC(=O)O1", + "cid": 11559, + "name": "Compound_11559", + "mw": 98.1 + }, + { + "smiles": "CC1=CC(=CC=C1)Br", + "cid": 11560, + "name": "Compound_11560", + "mw": 171.04 + }, + { + "smiles": "C1=CC(=CC(=C1)I)Br", + "cid": 11561, + "name": "Compound_11561", + "mw": 282.91 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)N", + "cid": 11562, + "name": "Compound_11562", + "mw": 172.02 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)O", + "cid": 11563, + "name": "Compound_11563", + "mw": 173.01 + }, + { + "smiles": "CC1CCCC(C1)C", + "cid": 11564, + "name": "Compound_11564", + "mw": 112.22 + }, + { + "smiles": "CC1=CC(=CN=C1)C", + "cid": 11565, + "name": "Compound_11565", + "mw": 107.16 + }, + { + "smiles": "CC1CCCC(C1)O", + "cid": 11566, + "name": "Compound_11566", + "mw": 114.19 + }, + { + "smiles": "CC1CCCC(=O)C1", + "cid": 11567, + "name": "Compound_11567", + "mw": 112.17 + }, + { + "smiles": "C1=CC(=CC(=C1)O)N", + "cid": 11568, + "name": "Compound_11568", + "mw": 109.13 + }, + { + "smiles": "COC1=CC=CC(=C1)C=O", + "cid": 11569, + "name": "Compound_11569", + "mw": 136.15 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)C", + "cid": 11570, + "name": "Compound_11570", + "mw": 179.22 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)O", + "cid": 11571, + "name": "Compound_11571", + "mw": 163.0 + }, + { + "smiles": "CC1CCC=CC1", + "cid": 11572, + "name": "Compound_11572", + "mw": 96.17 + }, + { + "smiles": "CC1CCCC=C1", + "cid": 11573, + "name": "Compound_11573", + "mw": 96.17 + }, + { + "smiles": "CC1=CCCCC1", + "cid": 11574, + "name": "Compound_11574", + "mw": 96.17 + }, + { + "smiles": "C1=CC=C(C=C1)I", + "cid": 11575, + "name": "Compound_11575", + "mw": 204.01 + }, + { + "smiles": "CCCCOC(=O)CC(=O)C", + "cid": 11576, + "name": "Compound_11576", + "mw": 158.2 + }, + { + "smiles": "CCCCNC(=O)OCC", + "cid": 11577, + "name": "Compound_11577", + "mw": 145.2 + }, + { + "smiles": "CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]", + "cid": 11578, + "name": "Compound_11578", + "mw": 270.29 + }, + { + "smiles": "CC(=O)CCC(=O)O", + "cid": 11579, + "name": "Compound_11579", + "mw": 116.12 + }, + { + "smiles": "C(CCC(=O)OCCF)CCF", + "cid": 11580, + "name": "Compound_11580", + "mw": 180.19 + }, + { + "smiles": "C(CCCCC(=O)OCCF)CCCCF", + "cid": 11581, + "name": "Compound_11581", + "mw": 236.3 + }, + { + "smiles": "CCCCC(C)C", + "cid": 11582, + "name": "Compound_11582", + "mw": 100.2 + }, + { + "smiles": "CCCCC(=O)C", + "cid": 11583, + "name": "Compound_11583", + "mw": 100.16 + }, + { + "smiles": "CC(=O)OCC=C", + "cid": 11584, + "name": "Compound_11584", + "mw": 100.12 + }, + { + "smiles": "C(#N)[Hg-2](C#N)(C#N)C#N.[K+].[K+]", + "cid": 11585, + "name": "Compound_11585", + "mw": 382.86 + }, + { + "smiles": "C=CCC=C", + "cid": 11587, + "name": "Compound_11587", + "mw": 68.12 + }, + { + "smiles": "CCC=C=C", + "cid": 11588, + "name": "Compound_11588", + "mw": 68.12 + }, + { + "smiles": "CC=CCCl", + "cid": 11589, + "name": "Compound_11589", + "mw": 90.55 + }, + { + "smiles": "[C-]#N.[C-]#N.[Ca+2]", + "cid": 11590, + "name": "Compound_11590", + "mw": 92.11 + }, + { + "smiles": "C(#N)[Hg]C#N", + "cid": 11591, + "name": "Compound_11591", + "mw": 252.63 + }, + { + "smiles": "CC(C)CCC(C)C", + "cid": 11592, + "name": "Compound_11592", + "mw": 114.23 + }, + { + "smiles": "CC(=O)COC(=O)C", + "cid": 11593, + "name": "Compound_11593", + "mw": 116.12 + }, + { + "smiles": "CCCCCC(C)C", + "cid": 11594, + "name": "Compound_11594", + "mw": 114.23 + }, + { + "smiles": "CCCCNC(=O)N", + "cid": 11595, + "name": "Compound_11595", + "mw": 116.16 + }, + { + "smiles": "CCCCOC(=O)N", + "cid": 11596, + "name": "Compound_11596", + "mw": 117.15 + }, + { + "smiles": "CCCCC=C", + "cid": 11597, + "name": "Compound_11597", + "mw": 84.16 + }, + { + "smiles": "C=CCCC=C", + "cid": 11598, + "name": "Compound_11598", + "mw": 82.15 + }, + { + "smiles": "CC=CCC=C", + "cid": 11599, + "name": "Compound_11599", + "mw": 82.15 + }, + { + "smiles": "CC=CC=CC", + "cid": 11600, + "name": "Compound_11600", + "mw": 82.15 + }, + { + "smiles": "CCC=CCC", + "cid": 11601, + "name": "Compound_11601", + "mw": 84.16 + }, + { + "smiles": "CCC=CC=C", + "cid": 11602, + "name": "Compound_11602", + "mw": 82.15 + }, + { + "smiles": "CCCCCF", + "cid": 11603, + "name": "Compound_11603", + "mw": 90.14 + }, + { + "smiles": "C=CCCC#N", + "cid": 11604, + "name": "Compound_11604", + "mw": 81.12 + }, + { + "smiles": "C1CC=CC=C1", + "cid": 11605, + "name": "Compound_11605", + "mw": 80.13 + }, + { + "smiles": "CC(=O)OCN=[N+](C)[O-]", + "cid": 11606, + "name": "Compound_11606", + "mw": 132.12 + }, + { + "smiles": "CC(C)CSCC(C)C.O", + "cid": 11607, + "name": "Compound_11607", + "mw": 164.31 + }, + { + "smiles": "CC(C)CSCC(C)C", + "cid": 11608, + "name": "Compound_11608", + "mw": 146.3 + }, + { + "smiles": "CCCCCCOC(=O)NO", + "cid": 11609, + "name": "Compound_11609", + "mw": 161.2 + }, + { + "smiles": "CCCCCC=C", + "cid": 11610, + "name": "Compound_11610", + "mw": 98.19 + }, + { + "smiles": "CCCCC=CC", + "cid": 11611, + "name": "Compound_11611", + "mw": 98.19 + }, + { + "smiles": "CCCC=CCC", + "cid": 11612, + "name": "Compound_11612", + "mw": 98.19 + }, + { + "smiles": "CCCCN=C=S", + "cid": 11613, + "name": "Compound_11613", + "mw": 115.2 + }, + { + "smiles": "CCCCOC=O", + "cid": 11614, + "name": "Compound_11614", + "mw": 102.13 + }, + { + "smiles": "C(#N)[S-].C(#N)[S-].[Hg+2]", + "cid": 11615, + "name": "Compound_11615", + "mw": 316.76 + }, + { + "smiles": "C(#N)[S-].C(#N)[S-].[Pb+2]", + "cid": 11616, + "name": "Compound_11616", + "mw": 323.37 + }, + { + "smiles": "C=CCSCC=C", + "cid": 11617, + "name": "Compound_11617", + "mw": 114.21 + }, + { + "smiles": "C1CCCOCC1", + "cid": 11618, + "name": "Compound_11618", + "mw": 100.16 + }, + { + "smiles": "CC(=O)CCCCCCF", + "cid": 11619, + "name": "Compound_11619", + "mw": 146.21 + }, + { + "smiles": "CS(=O)C=CCCN=C=S", + "cid": 11620, + "name": "Compound_11620", + "mw": 175.28 + }, + { + "smiles": "CCCC=CCCC", + "cid": 11621, + "name": "Compound_11621", + "mw": 112.22 + }, + { + "smiles": "CCCCCCCCCCCC(=O)C", + "cid": 11622, + "name": "Compound_11622", + "mw": 198.35 + }, + { + "smiles": "CC(=O)CCCCCCCCCCF", + "cid": 11623, + "name": "Compound_11623", + "mw": 202.31 + }, + { + "smiles": "C(CCCCCC(=O)O)CCCCCF", + "cid": 11624, + "name": "Compound_11624", + "mw": 218.31 + }, + { + "smiles": "C(CCCCBr)CCCF", + "cid": 11625, + "name": "Compound_11625", + "mw": 211.12 + }, + { + "smiles": "C(CCCCCl)CCCF", + "cid": 11626, + "name": "Compound_11626", + "mw": 166.67 + }, + { + "smiles": "C(CCCCF)CCCF", + "cid": 11627, + "name": "Compound_11627", + "mw": 150.21 + }, + { + "smiles": "C(CCCCF)CCCN", + "cid": 11628, + "name": "Compound_11628", + "mw": 147.24 + }, + { + "smiles": "C(CCCC=O)CCCF", + "cid": 11629, + "name": "Compound_11629", + "mw": 146.2 + }, + { + "smiles": "CCCCOCCOCCF", + "cid": 11630, + "name": "Compound_11630", + "mw": 164.22 + }, + { + "smiles": "C(CCF)COCCCCCl", + "cid": 11631, + "name": "Compound_11631", + "mw": 182.67 + }, + { + "smiles": "C(CCF)COCCCCF", + "cid": 11632, + "name": "Compound_11632", + "mw": 166.21 + }, + { + "smiles": "CCCCCCCCCCCC=CCCCCC(=O)O", + "cid": 11634, + "name": "Compound_11634", + "mw": 282.47 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC", + "cid": 11635, + "name": "Compound_11635", + "mw": 254.5 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 11636, + "name": "Compound_11636", + "mw": 380.75 + }, + { + "smiles": "CO[NH3+].[Cl-]", + "cid": 11639, + "name": "Compound_11639", + "mw": 83.52 + }, + { + "smiles": "C[NH+](C)C.[Cl-]", + "cid": 11649, + "name": "Compound_11649", + "mw": 95.57 + }, + { + "smiles": "C(=N)(N)N.C(=N)(N)N.C(=O)(O)O", + "cid": 11650, + "name": "Compound_11650", + "mw": 180.17 + }, + { + "smiles": "C[Bi](C)C", + "cid": 11651, + "name": "Compound_11651", + "mw": 254.08 + }, + { + "smiles": "C=C(Br)Br", + "cid": 11652, + "name": "Compound_11652", + "mw": 185.85 + }, + { + "smiles": "C(Br)(Br)I", + "cid": 11653, + "name": "Compound_11653", + "mw": 299.73 + }, + { + "smiles": "CC(Cl)Br", + "cid": 11654, + "name": "Compound_11654", + "mw": 143.41 + }, + { + "smiles": "C(Cl)(Cl)I", + "cid": 11655, + "name": "Compound_11655", + "mw": 210.83 + }, + { + "smiles": "C[Sb](C)C", + "cid": 11656, + "name": "Compound_11656", + "mw": 166.87 + }, + { + "smiles": "CC1CC1", + "cid": 11657, + "name": "Compound_11657", + "mw": 56.11 + }, + { + "smiles": "CC(C)(Br)Br", + "cid": 11658, + "name": "Compound_11658", + "mw": 201.89 + }, + { + "smiles": "C(Cl)(Cl)(Br)Br", + "cid": 11659, + "name": "Compound_11659", + "mw": 242.72 + }, + { + "smiles": "CC(C)(Cl)Cl", + "cid": 11660, + "name": "Compound_11660", + "mw": 112.99 + }, + { + "smiles": "C[Sn](C)(C)C", + "cid": 11661, + "name": "Compound_11661", + "mw": 178.85 + }, + { + "smiles": "C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)(C3=CC=CC=C3)(Cl)Cl", + "cid": 11662, + "name": "Compound_11662", + "mw": 423.98 + }, + { + "smiles": "CC(C)C(Br)Br", + "cid": 11663, + "name": "Compound_11663", + "mw": 215.92 + }, + { + "smiles": "CC(C)C(Cl)Cl", + "cid": 11664, + "name": "Compound_11664", + "mw": 127.01 + }, + { + "smiles": "CCC(C)(C)I", + "cid": 11665, + "name": "Compound_11665", + "mw": 198.05 + }, + { + "smiles": "C(SCl)(Cl)(Cl)Cl", + "cid": 11666, + "name": "Compound_11666", + "mw": 185.89 + }, + { + "smiles": "CCS(=O)(=O)Cl", + "cid": 11667, + "name": "Compound_11667", + "mw": 128.58 + }, + { + "smiles": "CCS(=O)(=O)O", + "cid": 11668, + "name": "Compound_11668", + "mw": 110.13 + }, + { + "smiles": "CC(=C)C(C)(C)C", + "cid": 11669, + "name": "Compound_11669", + "mw": 98.19 + }, + { + "smiles": "CC(C)C(C)(C)O", + "cid": 11670, + "name": "Compound_11670", + "mw": 102.18 + }, + { + "smiles": "CC(C)(C(=O)O)O", + "cid": 11671, + "name": "Compound_11671", + "mw": 104.1 + }, + { + "smiles": "CC(C)(C)[N+](=O)[O-]", + "cid": 11672, + "name": "Compound_11672", + "mw": 103.12 + }, + { + "smiles": "CC(C)([N+](=O)[O-])Cl", + "cid": 11673, + "name": "Compound_11673", + "mw": 123.54 + }, + { + "smiles": "CC([N+](=O)[O-])(Cl)Cl", + "cid": 11674, + "name": "Compound_11674", + "mw": 143.96 + }, + { + "smiles": "CC(C)(C)C(C)(C)C", + "cid": 11675, + "name": "Compound_11675", + "mw": 114.23 + }, + { + "smiles": "CC(C)(C)C(C)(C)O", + "cid": 11676, + "name": "Compound_11676", + "mw": 116.2 + }, + { + "smiles": "C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 11677, + "name": "Compound_11677", + "mw": 285.21 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 11678, + "name": "Compound_11678", + "mw": 319.66 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F", + "cid": 11679, + "name": "Compound_11679", + "mw": 288.03 + }, + { + "smiles": "CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O", + "cid": 11680, + "name": "Compound_11680", + "mw": 550.69 + }, + { + "smiles": "CC1CC(=O)C(C[N+]1(C)C)(C)[N+]2(CCCCC2)C.[I-].[I-]", + "cid": 11681, + "name": "Compound_11681", + "mw": 508.23 + }, + { + "smiles": "CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C", + "cid": 11683, + "name": "Compound_11683", + "mw": 384.52 + }, + { + "smiles": "CCC(C)(C)C(=O)O", + "cid": 11684, + "name": "Compound_11684", + "mw": 116.16 + }, + { + "smiles": "CCC(C)(C(C)C)O", + "cid": 11685, + "name": "Compound_11685", + "mw": 116.2 + }, + { + "smiles": "CC(C)(C(=O)O)C(=O)O", + "cid": 11686, + "name": "Compound_11686", + "mw": 132.11 + }, + { + "smiles": "CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O", + "cid": 11687, + "name": "Compound_11687", + "mw": 346.47 + }, + { + "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 11688, + "name": "Compound_11688", + "mw": 165.06 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)Br)OC5=C3C=CC(=C5Br)O", + "cid": 11689, + "name": "Compound_11689", + "mw": 490.1 + }, + { + "smiles": "CO[C@@H]1C[C@]23C4=C(CC[NH+]2CC=C3C=C1)COC(=O)C4.[Cl-]", + "cid": 11690, + "name": "Compound_11690", + "mw": 309.79 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Br", + "cid": 11692, + "name": "Compound_11692", + "mw": 323.23 + }, + { + "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]", + "cid": 11693, + "name": "Compound_11693", + "mw": 398.34 + }, + { + "smiles": "CC1CC(=O)C(C[NH+]1C)(C)[NH+]2CCCCC2.[Cl-].[Cl-]", + "cid": 11694, + "name": "Compound_11694", + "mw": 297.27 + }, + { + "smiles": "CC1CC(=O)C(CN1C)(C)N2CCCCC2", + "cid": 11695, + "name": "Compound_11695", + "mw": 224.35 + }, + { + "smiles": "CCC(CO)(CO)[N+](=O)[O-]", + "cid": 11696, + "name": "Compound_11696", + "mw": 149.15 + }, + { + "smiles": "CCN(CC)P(=O)(OC)OP(=O)(OC)OC", + "cid": 11697, + "name": "Compound_11697", + "mw": 275.18 + }, + { + "smiles": "COP(=O)(N1CCOCC1)OC", + "cid": 11698, + "name": "Compound_11698", + "mw": 195.15 + }, + { + "smiles": "CC(C)(CO)C=O", + "cid": 11699, + "name": "Compound_11699", + "mw": 102.13 + }, + { + "smiles": "CN(C)P(=O)(OC)OP(=O)(OC)OC", + "cid": 11700, + "name": "Compound_11700", + "mw": 247.12 + }, + { + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "cid": 11701, + "name": "Compound_11701", + "mw": 146.14 + }, + { + "smiles": "CCC(CC)(CC)O", + "cid": 11702, + "name": "Compound_11702", + "mw": 116.2 + }, + { + "smiles": "CC[Ge](CC)(CC)CC", + "cid": 11703, + "name": "Compound_11703", + "mw": 188.86 + }, + { + "smiles": "CC[Sn](CC)(CC)CC", + "cid": 11704, + "name": "Compound_11704", + "mw": 234.96 + }, + { + "smiles": "CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])SCC", + "cid": 11705, + "name": "Compound_11705", + "mw": 291.27 + }, + { + "smiles": "CC[N+](C)(CC)CCCCCCCCCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 11706, + "name": "Compound_11706", + "mw": 568.41 + }, + { + "smiles": "CCCC(C)(CC)O", + "cid": 11708, + "name": "Compound_11708", + "mw": 116.2 + }, + { + "smiles": "CCCS(=O)(=O)CCC", + "cid": 11709, + "name": "Compound_11709", + "mw": 150.24 + }, + { + "smiles": "CCCCC(C)(CC)O", + "cid": 11710, + "name": "Compound_11710", + "mw": 130.23 + }, + { + "smiles": "CC[As](Cl)Cl", + "cid": 11711, + "name": "Compound_11711", + "mw": 174.89 + }, + { + "smiles": "C(=C(Br)Br)Br", + "cid": 11712, + "name": "Compound_11712", + "mw": 264.74 + }, + { + "smiles": "CC(CO)Br", + "cid": 11713, + "name": "Compound_11713", + "mw": 138.99 + }, + { + "smiles": "CC(=C=C)C", + "cid": 11714, + "name": "Compound_11714", + "mw": 68.12 + }, + { + "smiles": "CC(=O)CBr", + "cid": 11715, + "name": "Compound_11715", + "mw": 136.98 + }, + { + "smiles": "CC(C=C)O", + "cid": 11716, + "name": "Compound_11716", + "mw": 72.11 + }, + { + "smiles": "CC(CN)S", + "cid": 11717, + "name": "Compound_11717", + "mw": 91.18 + }, + { + "smiles": "C(C(Cl)Cl)O", + "cid": 11718, + "name": "Compound_11718", + "mw": 114.96 + }, + { + "smiles": "CNC(=O)N", + "cid": 11719, + "name": "Compound_11719", + "mw": 74.08 + }, + { + "smiles": "CC(C)OC", + "cid": 11721, + "name": "Compound_11721", + "mw": 74.12 + }, + { + "smiles": "COC(=O)N", + "cid": 11722, + "name": "Compound_11722", + "mw": 75.07 + }, + { + "smiles": "CCN(C)C", + "cid": 11723, + "name": "Compound_11723", + "mw": 73.14 + }, + { + "smiles": "CO[N+](=O)[O-]", + "cid": 11724, + "name": "Compound_11724", + "mw": 77.04 + }, + { + "smiles": "CC1CCC1", + "cid": 11725, + "name": "Compound_11725", + "mw": 70.14 + }, + { + "smiles": "C(=O)([O-])[O-].[Mn+2]", + "cid": 11726, + "name": "Compound_11726", + "mw": 114.95 + }, + { + "smiles": "C(=O)([O-])[O-].[Pb+2]", + "cid": 11727, + "name": "Compound_11727", + "mw": 267.21 + }, + { + "smiles": "C[NH2+]C.CN(C)C(=S)[S-]", + "cid": 11728, + "name": "Compound_11728", + "mw": 166.31 + }, + { + "smiles": "CC(C(=O)O)Br", + "cid": 11729, + "name": "Compound_11729", + "mw": 152.97 + }, + { + "smiles": "C(=C(F)Br)(F)F", + "cid": 11730, + "name": "Compound_11730", + "mw": 160.92 + }, + { + "smiles": "CC(C)C(C)N", + "cid": 11731, + "name": "Compound_11731", + "mw": 87.17 + }, + { + "smiles": "CC(C)C(C)O", + "cid": 11732, + "name": "Compound_11732", + "mw": 88.15 + }, + { + "smiles": "CC(C(Cl)Cl)Cl", + "cid": 11733, + "name": "Compound_11733", + "mw": 147.43 + }, + { + "smiles": "CC(C(=O)O)Cl", + "cid": 11734, + "name": "Compound_11734", + "mw": 108.52 + }, + { + "smiles": "C=C(C(=O)O)Cl", + "cid": 11735, + "name": "Compound_11735", + "mw": 106.51 + }, + { + "smiles": "C(=C(F)Cl)(F)Cl", + "cid": 11736, + "name": "Compound_11736", + "mw": 132.92 + }, + { + "smiles": "CN(C)C(=O)N", + "cid": 11737, + "name": "Compound_11737", + "mw": 88.11 + }, + { + "smiles": "CC=C(C)C(C)(C)C", + "cid": 11738, + "name": "Compound_11738", + "mw": 112.22 + }, + { + "smiles": "COC(=O)C(Cl)(Cl)Cl", + "cid": 11739, + "name": "Compound_11739", + "mw": 177.41 + }, + { + "smiles": "CC12CC(C3C(C1CC(=C)C2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O", + "cid": 11740, + "name": "Compound_11740", + "mw": 372.46 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N", + "cid": 11741, + "name": "Compound_11741", + "mw": 248.31 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O", + "cid": 11742, + "name": "Compound_11742", + "mw": 212.29 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C)C", + "cid": 11743, + "name": "Compound_11743", + "mw": 199.27 + }, + { + "smiles": "CC(=O)OCC(Br)(Br)Br", + "cid": 11744, + "name": "Compound_11744", + "mw": 324.79 + }, + { + "smiles": "CCOC(=O)C(C)(C)Br", + "cid": 11745, + "name": "Compound_11745", + "mw": 195.06 + }, + { + "smiles": "C(C(C(=O)O)Br)Br", + "cid": 11746, + "name": "Compound_11746", + "mw": 231.87 + }, + { + "smiles": "CCC(=O)C(=O)C", + "cid": 11747, + "name": "Compound_11747", + "mw": 100.12 + }, + { + "smiles": "CC(=O)C(=O)OC", + "cid": 11748, + "name": "Compound_11748", + "mw": 102.09 + }, + { + "smiles": "CCC(C)[N+](=O)[O-]", + "cid": 11749, + "name": "Compound_11749", + "mw": 103.12 + }, + { + "smiles": "CCC([N+](=O)[O-])Cl", + "cid": 11750, + "name": "Compound_11750", + "mw": 123.54 + }, + { + "smiles": "C(C(=O)O)(C(=O)O)Cl", + "cid": 11751, + "name": "Compound_11751", + "mw": 138.51 + }, + { + "smiles": "CC(C)C(C(C)C)O", + "cid": 11752, + "name": "Compound_11752", + "mw": 116.2 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C", + "cid": 11753, + "name": "Compound_11753", + "mw": 302.46 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C", + "cid": 11754, + "name": "Compound_11754", + "mw": 384.65 + }, + { + "smiles": "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35", + "cid": 11755, + "name": "Compound_11755", + "mw": 398.59 + }, + { + "smiles": "CCC(C(=O)O)C(=O)O", + "cid": 11756, + "name": "Compound_11756", + "mw": 132.11 + }, + { + "smiles": "CCC([N+](=O)[O-])[N+](=O)[O-]", + "cid": 11757, + "name": "Compound_11757", + "mw": 134.09 + }, + { + "smiles": "CC(C)N(C(C)C)N=O", + "cid": 11758, + "name": "Compound_11758", + "mw": 130.19 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl", + "cid": 11759, + "name": "Compound_11759", + "mw": 192.0 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)[N+](=O)[O-])O", + "cid": 11760, + "name": "Compound_11760", + "mw": 155.11 + }, + { + "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11761, + "name": "Compound_11761", + "mw": 182.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O", + "cid": 11762, + "name": "Compound_11762", + "mw": 286.33 + }, + { + "smiles": "CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11763, + "name": "Compound_11763", + "mw": 227.13 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC=C2)[N+](=O)[O-]", + "cid": 11764, + "name": "Compound_11764", + "mw": 218.17 + }, + { + "smiles": "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Cl-]", + "cid": 11765, + "name": "Compound_11765", + "mw": 349.87 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=CC4=CC=CC=C42", + "cid": 11766, + "name": "Compound_11766", + "mw": 254.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2[N+](=O)[O-]", + "cid": 11767, + "name": "Compound_11767", + "mw": 223.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O", + "cid": 11768, + "name": "Compound_11768", + "mw": 256.21 + }, + { + "smiles": "C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-]", + "cid": 11769, + "name": "Compound_11769", + "mw": 199.21 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O", + "cid": 11770, + "name": "Compound_11770", + "mw": 212.07 + }, + { + "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-]", + "cid": 11771, + "name": "Compound_11771", + "mw": 255.19 + }, + { + "smiles": "CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 11772, + "name": "Compound_11772", + "mw": 243.13 + }, + { + "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11773, + "name": "Compound_11773", + "mw": 306.24 + }, + { + "smiles": "C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11774, + "name": "Compound_11774", + "mw": 440.3 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11775, + "name": "Compound_11775", + "mw": 245.33 + }, + { + "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11776, + "name": "Compound_11776", + "mw": 262.29 + }, + { + "smiles": "C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11777, + "name": "Compound_11777", + "mw": 353.08 + }, + { + "smiles": "C1=CC=C(C=C1)N=C(N)N(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 11778, + "name": "Compound_11778", + "mw": 287.37 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)NC2=O", + "cid": 11779, + "name": "Compound_11779", + "mw": 192.13 + }, + { + "smiles": "CC1=CC(=O)N(N1C)C2=CC=C(C=C2)Br", + "cid": 11780, + "name": "Compound_11780", + "mw": 267.13 + }, + { + "smiles": "CN1C=CC2=CC=CC=C21", + "cid": 11781, + "name": "Compound_11781", + "mw": 131.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)O)C", + "cid": 11782, + "name": "Compound_11782", + "mw": 150.18 + }, + { + "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])N", + "cid": 11783, + "name": "Compound_11783", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]", + "cid": 11784, + "name": "Compound_11784", + "mw": 173.55 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C", + "cid": 11785, + "name": "Compound_11785", + "mw": 490.77 + }, + { + "smiles": "CC(C)CCCC(C)[C@H]1CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC[C@@H](C4)OC(=O)C)C)C", + "cid": 11786, + "name": "Compound_11786", + "mw": 428.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)O", + "cid": 11787, + "name": "Compound_11787", + "mw": 178.62 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)NC1=O", + "cid": 11788, + "name": "Compound_11788", + "mw": 176.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=CC=CC4=CC=CC=C43", + "cid": 11789, + "name": "Compound_11789", + "mw": 254.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3", + "cid": 11790, + "name": "Compound_11790", + "mw": 272.3 + }, + { + "smiles": "CCC1=C(C(=C(C(=C1CC)CC)CC)CC)CC", + "cid": 11791, + "name": "Compound_11791", + "mw": 246.44 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)[N+](C)(C)C)C(CC)C2=CC=C(C=C2)[N+](C)(C)C.[I-].[I-]", + "cid": 11792, + "name": "Compound_11792", + "mw": 608.39 + }, + { + "smiles": "CCC1=CC(=C(C(=C1CC)CC)CC)CC", + "cid": 11794, + "name": "Compound_11794", + "mw": 218.38 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32", + "cid": 11795, + "name": "Compound_11795", + "mw": 204.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O", + "cid": 11796, + "name": "Compound_11796", + "mw": 224.21 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC=CC=C2C", + "cid": 11797, + "name": "Compound_11797", + "mw": 182.27 + }, + { + "smiles": "C1=CC2=C(C=C1N)C(=O)C3=C(C2=O)C=CC(=C3)N", + "cid": 11798, + "name": "Compound_11798", + "mw": 238.25 + }, + { + "smiles": "CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C", + "cid": 11799, + "name": "Compound_11799", + "mw": 250.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)Cl", + "cid": 11800, + "name": "Compound_11800", + "mw": 247.12 + }, + { + "smiles": "CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl", + "cid": 11801, + "name": "Compound_11801", + "mw": 269.75 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11802, + "name": "Compound_11802", + "mw": 234.17 + }, + { + "smiles": "C1=CC2=C(C=CC=C2[N+](=O)[O-])C(=C1)[N+](=O)[O-]", + "cid": 11803, + "name": "Compound_11803", + "mw": 218.17 + }, + { + "smiles": "CN1C2=C(C(=O)NC1=O)NC(=O)N2", + "cid": 11804, + "name": "Compound_11804", + "mw": 182.14 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C(=O)N(C(=O)N(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 11805, + "name": "Compound_11805", + "mw": 399.45 + }, + { + "smiles": "CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br", + "cid": 11806, + "name": "Compound_11806", + "mw": 348.2 + }, + { + "smiles": "CC(C)(CO)N", + "cid": 11807, + "name": "Compound_11807", + "mw": 89.14 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br", + "cid": 11808, + "name": "Compound_11808", + "mw": 259.06 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br.CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2", + "cid": 11809, + "name": "Compound_11809", + "mw": 544.45 + }, + { + "smiles": "CCC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 11810, + "name": "Compound_11810", + "mw": 278.39 + }, + { + "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N", + "cid": 11811, + "name": "Compound_11811", + "mw": 224.22 + }, + { + "smiles": "C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O", + "cid": 11812, + "name": "Compound_11812", + "mw": 182.13 + }, + { + "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11813, + "name": "Compound_11813", + "mw": 182.13 + }, + { + "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 11814, + "name": "Compound_11814", + "mw": 202.55 + }, + { + "smiles": "C1C(=O)C2=CC=CC=C2C1=O", + "cid": 11815, + "name": "Compound_11815", + "mw": 146.14 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 11816, + "name": "Compound_11816", + "mw": 240.26 + }, + { + "smiles": "COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11817, + "name": "Compound_11817", + "mw": 243.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11818, + "name": "Compound_11818", + "mw": 218.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)Cl", + "cid": 11819, + "name": "Compound_11819", + "mw": 178.62 + }, + { + "smiles": "CN1C(=O)C=CC2=CC=CC=C21", + "cid": 11820, + "name": "Compound_11820", + "mw": 159.19 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1COC3=CC=C(C=C3)OCC4C5=CC(=C(C=C5CC[N+]4(C)C)OC)OC)OC)OC)C.[I-].[I-]", + "cid": 11821, + "name": "Compound_11821", + "mw": 832.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2[N+](=O)[O-])N", + "cid": 11823, + "name": "Compound_11823", + "mw": 188.19 + }, + { + "smiles": "C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N", + "cid": 11824, + "name": "Compound_11824", + "mw": 291.27 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11825, + "name": "Compound_11825", + "mw": 244.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC(=O)O)C2=CC=CC=C2", + "cid": 11826, + "name": "Compound_11826", + "mw": 224.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)O", + "cid": 11827, + "name": "Compound_11827", + "mw": 204.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NO", + "cid": 11828, + "name": "Compound_11828", + "mw": 159.19 + }, + { + "smiles": "C1=CC2=C(C=CC=N2)C(=C1)[N+](=O)[O-]", + "cid": 11829, + "name": "Compound_11829", + "mw": 174.16 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2", + "cid": 11830, + "name": "Compound_11830", + "mw": 174.16 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]", + "cid": 11831, + "name": "Compound_11831", + "mw": 211.22 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=CC=CC=C32", + "cid": 11832, + "name": "Compound_11832", + "mw": 275.36 + }, + { + "smiles": "CC1=CC(=O)OC2=CC=CC=C12", + "cid": 11833, + "name": "Compound_11833", + "mw": 160.17 + }, + { + "smiles": "CC(CN(C)C)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", + "cid": 11834, + "name": "Compound_11834", + "mw": 337.42 + }, + { + "smiles": "CN(C)CCCNC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", + "cid": 11835, + "name": "Compound_11835", + "mw": 380.44 + }, + { + "smiles": "CC(C(C1=C(C=C(C=C1)O)O)O)[NH3+].[Cl-]", + "cid": 11836, + "name": "Compound_11836", + "mw": 219.67 + }, + { + "smiles": "CC(C(C1=C(C=C(C=C1)O)O)O)N", + "cid": 11837, + "name": "Compound_11837", + "mw": 183.21 + }, + { + "smiles": "CC(C)OC(=O)C1=CC=CC=C1O", + "cid": 11838, + "name": "Compound_11838", + "mw": 180.2 + }, + { + "smiles": "COC1=C(C=C(C=C1Br)Br)Br", + "cid": 11839, + "name": "Compound_11839", + "mw": 344.83 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC(=O)C2=O", + "cid": 11840, + "name": "Compound_11840", + "mw": 161.16 + }, + { + "smiles": "CC(=O)OC1=CNC2=CC=CC=C21", + "cid": 11841, + "name": "Compound_11841", + "mw": 175.19 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Br)Br", + "cid": 11842, + "name": "Compound_11842", + "mw": 314.8 + }, + { + "smiles": "CC1=C(C=CC=C1O)O", + "cid": 11843, + "name": "Compound_11843", + "mw": 124.14 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N", + "cid": 11844, + "name": "Compound_11844", + "mw": 162.02 + }, + { + "smiles": "C1=CC(=C(C(=C1)I)I)I", + "cid": 11845, + "name": "Compound_11845", + "mw": 455.8 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 11846, + "name": "Compound_11846", + "mw": 162.02 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)O)Br", + "cid": 11847, + "name": "Compound_11847", + "mw": 251.9 + }, + { + "smiles": "CC(C(C)C(=O)O)C(=O)O", + "cid": 11848, + "name": "Compound_11848", + "mw": 146.14 + }, + { + "smiles": "CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C", + "cid": 11849, + "name": "Compound_11849", + "mw": 210.19 + }, + { + "smiles": "C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O", + "cid": 11850, + "name": "Compound_11850", + "mw": 182.17 + }, + { + "smiles": "COC(=O)[C@@H]([C@H](C(=O)OC)O)O", + "cid": 11851, + "name": "Compound_11851", + "mw": 178.14 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O", + "cid": 11852, + "name": "Compound_11852", + "mw": 488.59 + }, + { + "smiles": "C1(=C(C(=C(C(=C1I)I)I)I)I)I", + "cid": 11853, + "name": "Compound_11853", + "mw": 833.49 + }, + { + "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)Br", + "cid": 11854, + "name": "Compound_11854", + "mw": 472.59 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 11855, + "name": "Compound_11855", + "mw": 250.34 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)I)I)I)I", + "cid": 11856, + "name": "Compound_11856", + "mw": 707.59 + }, + { + "smiles": "CCOC(=O)C(C)C(=O)OCC", + "cid": 11857, + "name": "Compound_11857", + "mw": 174.2 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)Cl", + "cid": 11858, + "name": "Compound_11858", + "mw": 164.59 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)O", + "cid": 11859, + "name": "Compound_11859", + "mw": 197.45 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)N", + "cid": 11860, + "name": "Compound_11860", + "mw": 177.03 + }, + { + "smiles": "CC1=CC(=CC(=C1O)Br)Br", + "cid": 11861, + "name": "Compound_11861", + "mw": 265.93 + }, + { + "smiles": "C1=C(C=C(C(=C1I)O)I)I", + "cid": 11862, + "name": "Compound_11862", + "mw": 471.8 + }, + { + "smiles": "CCC(CC)C(C)C", + "cid": 11863, + "name": "Compound_11863", + "mw": 114.23 + }, + { + "smiles": "CCC(CO)[N+](=O)[O-]", + "cid": 11864, + "name": "Compound_11864", + "mw": 119.12 + }, + { + "smiles": "C1=COC(=C1)[N+](=O)[O-]", + "cid": 11865, + "name": "Compound_11865", + "mw": 113.07 + }, + { + "smiles": "C1=CSC(=C1)[N+](=O)[O-]", + "cid": 11866, + "name": "Compound_11866", + "mw": 129.14 + }, + { + "smiles": "C1=CC=C(C(=C1)O)S(=O)(=O)O", + "cid": 11867, + "name": "Compound_11867", + "mw": 174.18 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)S(=O)(=O)O", + "cid": 11868, + "name": "Compound_11868", + "mw": 186.23 + }, + { + "smiles": "CC1=CC=CC=C1N(C)C", + "cid": 11869, + "name": "Compound_11869", + "mw": 135.21 + }, + { + "smiles": "CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 11870, + "name": "Compound_11870", + "mw": 640.1 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)Cl", + "cid": 11871, + "name": "Compound_11871", + "mw": 208.0 + }, + { + "smiles": "CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 11872, + "name": "Compound_11872", + "mw": 198.13 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11873, + "name": "Compound_11873", + "mw": 228.12 + }, + { + "smiles": "C1=CC(=C(C(=C1C(=O)O)O)O)O", + "cid": 11874, + "name": "Compound_11874", + "mw": 170.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)Cl)[N+](=O)[O-]", + "cid": 11875, + "name": "Compound_11875", + "mw": 185.57 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]", + "cid": 11876, + "name": "Compound_11876", + "mw": 166.14 + }, + { + "smiles": "CN(C)C1=CC=CC=C1[N+](=O)[O-]", + "cid": 11877, + "name": "Compound_11877", + "mw": 166.18 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11878, + "name": "Compound_11878", + "mw": 227.13 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]", + "cid": 11879, + "name": "Compound_11879", + "mw": 212.12 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O", + "cid": 11880, + "name": "Compound_11880", + "mw": 212.12 + }, + { + "smiles": "C1=CC(=C(C=C1O)C(=O)O)C(=O)O", + "cid": 11881, + "name": "Compound_11881", + "mw": 182.13 + }, + { + "smiles": "C1=CC(=C(C=C1O)C(=O)O)[N+](=O)[O-]", + "cid": 11882, + "name": "Compound_11882", + "mw": 183.12 + }, + { + "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11883, + "name": "Compound_11883", + "mw": 182.13 + }, + { + "smiles": "CC1=CC=CC2=CC3=CC=CC=C3C=C12", + "cid": 11884, + "name": "Compound_11884", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N", + "cid": 11885, + "name": "Compound_11885", + "mw": 193.25 + }, + { + "smiles": "CC1=CC=CC2=CC3=CC=CC=C3N=C12", + "cid": 11886, + "name": "Compound_11886", + "mw": 193.25 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 11887, + "name": "Compound_11887", + "mw": 212.16 + }, + { + "smiles": "C1=CC=C(C(=C1)CC#N)[N+](=O)[O-]", + "cid": 11888, + "name": "Compound_11888", + "mw": 162.15 + }, + { + "smiles": "CCOC1=CC=CC=C1[N+](=O)[O-]", + "cid": 11889, + "name": "Compound_11889", + "mw": 167.16 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1[N+](=O)[O-]", + "cid": 11890, + "name": "Compound_11890", + "mw": 181.15 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)O)Br", + "cid": 11891, + "name": "Compound_11891", + "mw": 279.91 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C(=O)O", + "cid": 11892, + "name": "Compound_11892", + "mw": 150.18 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1Br", + "cid": 11894, + "name": "Compound_11894", + "mw": 215.05 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1Cl", + "cid": 11895, + "name": "Compound_11895", + "mw": 170.59 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)C(=O)O", + "cid": 11896, + "name": "Compound_11896", + "mw": 279.91 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)O)C", + "cid": 11897, + "name": "Compound_11897", + "mw": 150.18 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)[N+](=O)[O-]", + "cid": 11898, + "name": "Compound_11898", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-]", + "cid": 11899, + "name": "Compound_11899", + "mw": 192.0 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)O)[N+](=O)[O-]", + "cid": 11900, + "name": "Compound_11900", + "mw": 173.55 + }, + { + "smiles": "COC(=O)C1=CC=CO1", + "cid": 11902, + "name": "Compound_11902", + "mw": 126.11 + }, + { + "smiles": "CCC1=CC=CC=C1C", + "cid": 11903, + "name": "Compound_11903", + "mw": 120.19 + }, + { + "smiles": "CC1=CC=CC=C1C=C", + "cid": 11904, + "name": "Compound_11904", + "mw": 118.18 + }, + { + "smiles": "C1=CC=C(C(=C1)CBr)Cl", + "cid": 11905, + "name": "Compound_11905", + "mw": 205.48 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)Cl", + "cid": 11906, + "name": "Compound_11906", + "mw": 161.03 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)O", + "cid": 11907, + "name": "Compound_11907", + "mw": 119.12 + }, + { + "smiles": "CC1=CC=CC=C1NO", + "cid": 11908, + "name": "Compound_11908", + "mw": 123.15 + }, + { + "smiles": "CC1=CC=CC=C1N=O", + "cid": 11909, + "name": "Compound_11909", + "mw": 121.14 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC=N2", + "cid": 11910, + "name": "Compound_11910", + "mw": 143.19 + }, + { + "smiles": "C1=CC(=C2C=CC=NC2=C1)N", + "cid": 11911, + "name": "Compound_11911", + "mw": 144.18 + }, + { + "smiles": "CN(C)CCCOC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3", + "cid": 11912, + "name": "Compound_11912", + "mw": 323.39 + }, + { + "smiles": "CC1=C2C=CC=CC2=NC3=CC=CC=C13", + "cid": 11913, + "name": "Compound_11913", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C(C=C1)[C@H](C(=O)O)O", + "cid": 11914, + "name": "Compound_11914", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(=O)O", + "cid": 11915, + "name": "Compound_11915", + "mw": 150.13 + }, + { + "smiles": "CN(C)C(=O)C1=CC=CC=C1", + "cid": 11916, + "name": "Compound_11916", + "mw": 149.19 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)N(C)C2=CC=CC=C2", + "cid": 11917, + "name": "Compound_11917", + "mw": 240.31 + }, + { + "smiles": "CC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 11918, + "name": "Compound_11918", + "mw": 182.27 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)CCl", + "cid": 11919, + "name": "Compound_11919", + "mw": 175.06 + }, + { + "smiles": "C1=CC=C(C(=C1)CO)C(=O)O", + "cid": 11920, + "name": "Compound_11920", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)[N+](=O)[O-]", + "cid": 11921, + "name": "Compound_11921", + "mw": 171.58 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)[N+](=O)[O-]", + "cid": 11922, + "name": "Compound_11922", + "mw": 148.12 + }, + { + "smiles": "C1=CC=C(C(=C1)CO)[N+](=O)[O-]", + "cid": 11923, + "name": "Compound_11923", + "mw": 153.14 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O", + "cid": 11924, + "name": "Compound_11924", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)[NH3+].[Cl-]", + "cid": 11925, + "name": "Compound_11925", + "mw": 179.65 + }, + { + "smiles": "CC1=CC2=CC=CC=C2N=C1", + "cid": 11926, + "name": "Compound_11926", + "mw": 143.19 + }, + { + "smiles": "CC1=CC2=C(C=CC=N2)C=C1", + "cid": 11927, + "name": "Compound_11927", + "mw": 143.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)Cl", + "cid": 11928, + "name": "Compound_11928", + "mw": 163.61 + }, + { + "smiles": "CCN(C1=CC=CC=C1)N=O", + "cid": 11929, + "name": "Compound_11929", + "mw": 150.18 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 11930, + "name": "Compound_11930", + "mw": 306.41 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=CC=CC(=C2)C", + "cid": 11931, + "name": "Compound_11931", + "mw": 182.27 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])C)[NH3+].[Cl-].[Cl-]", + "cid": 11932, + "name": "Compound_11932", + "mw": 285.22 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl", + "cid": 11933, + "name": "Compound_11933", + "mw": 326.05 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC3=CC=CC=C3C=C2", + "cid": 11934, + "name": "Compound_11934", + "mw": 204.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=C2)N=O", + "cid": 11935, + "name": "Compound_11935", + "mw": 212.25 + }, + { + "smiles": "CC1=CC2=CC3=CC=CC=C3C=C2C=C1", + "cid": 11936, + "name": "Compound_11936", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N", + "cid": 11937, + "name": "Compound_11937", + "mw": 193.25 + }, + { + "smiles": "CC1=CC2=CC3=CC=CC=C3N=C2C=C1", + "cid": 11938, + "name": "Compound_11938", + "mw": 193.25 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C(C=C3)C)C=C2C=C1", + "cid": 11939, + "name": "Compound_11939", + "mw": 206.29 + }, + { + "smiles": "C1C2=CC=CC=C2CC3=CC=CC=C31", + "cid": 11940, + "name": "Compound_11940", + "mw": 180.25 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CC=C(C=C2)C", + "cid": 11941, + "name": "Compound_11941", + "mw": 182.27 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C", + "cid": 11942, + "name": "Compound_11942", + "mw": 268.32 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 11943, + "name": "Compound_11943", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C#N", + "cid": 11944, + "name": "Compound_11944", + "mw": 153.18 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1", + "cid": 11945, + "name": "Compound_11945", + "mw": 174.16 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)[N+](=O)[O-])N=C1", + "cid": 11946, + "name": "Compound_11946", + "mw": 174.16 + }, + { + "smiles": "COC1=CC=CC=C1N=NC2=CC=CC=C2OC", + "cid": 11947, + "name": "Compound_11947", + "mw": 242.28 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C=C2", + "cid": 11948, + "name": "Compound_11948", + "mw": 218.3 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=CC=CC=C3C=C2", + "cid": 11949, + "name": "Compound_11949", + "mw": 275.35 + }, + { + "smiles": "CCOC1=CC=CC=C1C=O", + "cid": 11950, + "name": "Compound_11950", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=CC2=C1C=CC(=C2)N)N", + "cid": 11951, + "name": "Compound_11951", + "mw": 158.2 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CN", + "cid": 11952, + "name": "Compound_11952", + "mw": 135.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C#N", + "cid": 11953, + "name": "Compound_11953", + "mw": 131.13 + }, + { + "smiles": "CNC(=O)C1=CC=CC=C1", + "cid": 11954, + "name": "Compound_11954", + "mw": 135.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NN", + "cid": 11955, + "name": "Compound_11955", + "mw": 136.15 + }, + { + "smiles": "CCN(C)C1=CC=CC=C1", + "cid": 11956, + "name": "Compound_11956", + "mw": 135.21 + }, + { + "smiles": "CN(C1=CC=CC=C1)N=O", + "cid": 11957, + "name": "Compound_11957", + "mw": 136.15 + }, + { + "smiles": "CC1=CC(=O)C(=CC1=O)OC", + "cid": 11958, + "name": "Compound_11958", + "mw": 152.15 + }, + { + "smiles": "CCNC(=O)C1=CC=CC=C1", + "cid": 11959, + "name": "Compound_11959", + "mw": 149.19 + }, + { + "smiles": "C1=CC(=CC=C1N=[N+](C2=CC=C(C=C2)Cl)[O-])Cl", + "cid": 11960, + "name": "Compound_11960", + "mw": 267.12 + }, + { + "smiles": "CCC(=O)OC(=O)C1=CC=CC=C1", + "cid": 11961, + "name": "Compound_11961", + "mw": 178.19 + }, + { + "smiles": "CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2", + "cid": 11962, + "name": "Compound_11962", + "mw": 212.25 + }, + { + "smiles": "CCCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 11963, + "name": "Compound_11963", + "mw": 286.8 + }, + { + "smiles": "CCCCCNCCOC(=O)C1=CC=C(C=C1)N", + "cid": 11964, + "name": "Compound_11964", + "mw": 250.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCF", + "cid": 11965, + "name": "Compound_11965", + "mw": 168.17 + }, + { + "smiles": "CC(C)(C)OOC(=O)C1=CC=CC=C1", + "cid": 11966, + "name": "Compound_11966", + "mw": 194.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCF", + "cid": 11967, + "name": "Compound_11967", + "mw": 182.19 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC(=O)O)O", + "cid": 11968, + "name": "Compound_11968", + "mw": 164.16 + }, + { + "smiles": "C1=CC=C(C(=C1)OCC(=O)O)Cl", + "cid": 11969, + "name": "Compound_11969", + "mw": 186.59 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(=O)O)O", + "cid": 11970, + "name": "Compound_11970", + "mw": 152.15 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1O", + "cid": 11972, + "name": "Compound_11972", + "mw": 151.16 + }, + { + "smiles": "C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O", + "cid": 11973, + "name": "Compound_11973", + "mw": 596.3 + }, + { + "smiles": "C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br", + "cid": 11974, + "name": "Compound_11974", + "mw": 470.17 + }, + { + "smiles": "COC1=C(C=C(C=C1)N)N.Cl.Cl", + "cid": 11975, + "name": "Compound_11975", + "mw": 211.09 + }, + { + "smiles": "COC1=C(C=C(C=C1)N)N", + "cid": 11976, + "name": "Compound_11976", + "mw": 138.17 + }, + { + "smiles": "CCN(C(=O)OCC)N=O", + "cid": 11977, + "name": "Compound_11977", + "mw": 146.15 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC=C2", + "cid": 11978, + "name": "Compound_11978", + "mw": 131.18 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=CN2", + "cid": 11979, + "name": "Compound_11979", + "mw": 132.17 + }, + { + "smiles": "CCOC(=O)C1=CC=CO1", + "cid": 11980, + "name": "Compound_11980", + "mw": 140.14 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)N=O", + "cid": 11981, + "name": "Compound_11981", + "mw": 137.14 + }, + { + "smiles": "CCCOC(=O)C1=CC=CO1", + "cid": 11982, + "name": "Compound_11982", + "mw": 154.16 + }, + { + "smiles": "C1C(=O)CC2=CC=CC=C21", + "cid": 11983, + "name": "Compound_11983", + "mw": 132.16 + }, + { + "smiles": "CC1=NC2=CC=CC=C2N1", + "cid": 11984, + "name": "Compound_11984", + "mw": 132.17 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=O)N2", + "cid": 11985, + "name": "Compound_11985", + "mw": 134.14 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)Cl", + "cid": 11986, + "name": "Compound_11986", + "mw": 153.57 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)Cl", + "cid": 11987, + "name": "Compound_11987", + "mw": 169.64 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)NN", + "cid": 11988, + "name": "Compound_11988", + "mw": 165.22 + }, + { + "smiles": "CSC1=NC2=CC=CC=C2S1", + "cid": 11989, + "name": "Compound_11989", + "mw": 181.28 + }, + { + "smiles": "C1=CC=C(C(=C1)N)N.Cl.Cl", + "cid": 11990, + "name": "Compound_11990", + "mw": 181.07 + }, + { + "smiles": "CCC(C)C(CC)O", + "cid": 11991, + "name": "Compound_11991", + "mw": 116.2 + }, + { + "smiles": "C1=CC=C(C(=C1)N)Br", + "cid": 11992, + "name": "Compound_11992", + "mw": 172.02 + }, + { + "smiles": "C1=CC=C(C(=C1)Cl)I", + "cid": 11993, + "name": "Compound_11993", + "mw": 238.45 + }, + { + "smiles": "C1=CC=C(C(=C1)I)I", + "cid": 11994, + "name": "Compound_11994", + "mw": 329.91 + }, + { + "smiles": "C1=CC=C(C(=C1)N)I", + "cid": 11995, + "name": "Compound_11995", + "mw": 219.02 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)N.Cl.Cl", + "cid": 11996, + "name": "Compound_11996", + "mw": 195.09 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)N.Cl.Cl", + "cid": 11997, + "name": "Compound_11997", + "mw": 215.51 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)N", + "cid": 11998, + "name": "Compound_11998", + "mw": 142.59 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[NH3+])S.[Cl-]", + "cid": 11999, + "name": "Compound_11999", + "mw": 196.1 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N)S", + "cid": 12000, + "name": "Compound_12000", + "mw": 159.64 + }, + { + "smiles": "CCOC(=O)N(C)N=O", + "cid": 12001, + "name": "Compound_12001", + "mw": 132.12 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)Br", + "cid": 12002, + "name": "Compound_12002", + "mw": 314.8 + }, + { + "smiles": "C1=CC(=C(C=C1O)Br)Br", + "cid": 12003, + "name": "Compound_12003", + "mw": 251.9 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)N", + "cid": 12004, + "name": "Compound_12004", + "mw": 250.92 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)O", + "cid": 12005, + "name": "Compound_12005", + "mw": 251.9 + }, + { + "smiles": "CC1=C(C=CC(=C1)Br)Br", + "cid": 12006, + "name": "Compound_12006", + "mw": 249.93 + }, + { + "smiles": "CC1=CC(=C(C=C1)N)Cl", + "cid": 12007, + "name": "Compound_12007", + "mw": 141.6 + }, + { + "smiles": "CC1=CC(=C(C=C1)Cl)O", + "cid": 12008, + "name": "Compound_12008", + "mw": 142.59 + }, + { + "smiles": "CN1C=CC(=O)NC1=O", + "cid": 12009, + "name": "Compound_12009", + "mw": 126.11 + }, + { + "smiles": "CCOC(=S)C(=S)OCC", + "cid": 12010, + "name": "Compound_12010", + "mw": 178.28 + }, + { + "smiles": "C1=C(C(=O)C=C(C1=O)Cl)Cl", + "cid": 12011, + "name": "Compound_12011", + "mw": 176.99 + }, + { + "smiles": "CC1=CC(=O)OC1=O", + "cid": 12012, + "name": "Compound_12012", + "mw": 112.08 + }, + { + "smiles": "CCCCC(C(=O)O)Br", + "cid": 12013, + "name": "Compound_12013", + "mw": 195.06 + }, + { + "smiles": "CCC(=CC)C", + "cid": 12014, + "name": "Compound_12014", + "mw": 84.16 + }, + { + "smiles": "CCC(C)CCl", + "cid": 12015, + "name": "Compound_12015", + "mw": 106.6 + }, + { + "smiles": "CCC(CC)Cl", + "cid": 12016, + "name": "Compound_12016", + "mw": 106.6 + }, + { + "smiles": "CCC(CCl)Cl", + "cid": 12017, + "name": "Compound_12017", + "mw": 127.01 + }, + { + "smiles": "C(C(CCl)Cl)O", + "cid": 12018, + "name": "Compound_12018", + "mw": 128.99 + }, + { + "smiles": "CCC(CC)N", + "cid": 12019, + "name": "Compound_12019", + "mw": 87.17 + }, + { + "smiles": "CCC(C=C)O", + "cid": 12020, + "name": "Compound_12020", + "mw": 86.13 + }, + { + "smiles": "COC(=O)OC", + "cid": 12021, + "name": "Compound_12021", + "mw": 90.08 + }, + { + "smiles": "CCN(C)CC", + "cid": 12022, + "name": "Compound_12022", + "mw": 87.17 + }, + { + "smiles": "CC1=CNC=C1", + "cid": 12023, + "name": "Compound_12023", + "mw": 81.12 + }, + { + "smiles": "CC1=CSC=C1", + "cid": 12024, + "name": "Compound_12024", + "mw": 98.17 + }, + { + "smiles": "C1CC(=O)NC1", + "cid": 12025, + "name": "Compound_12025", + "mw": 85.11 + }, + { + "smiles": "CC(C(C)(C)C)OP(=O)(C)O", + "cid": 12026, + "name": "Compound_12026", + "mw": 180.18 + }, + { + "smiles": "CCCC(C(=O)O)C(=O)O", + "cid": 12027, + "name": "Compound_12027", + "mw": 146.14 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C)C", + "cid": 12028, + "name": "Compound_12028", + "mw": 248.37 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C", + "cid": 12029, + "name": "Compound_12029", + "mw": 196.16 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O", + "cid": 12030, + "name": "Compound_12030", + "mw": 198.13 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)C(=O)O", + "cid": 12031, + "name": "Compound_12031", + "mw": 194.19 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N", + "cid": 12032, + "name": "Compound_12032", + "mw": 182.13 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])O", + "cid": 12033, + "name": "Compound_12033", + "mw": 183.12 + }, + { + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "cid": 12034, + "name": "Compound_12034", + "mw": 174.2 + }, + { + "smiles": "CC(=O)N[C@@H](CS)C(=O)O", + "cid": 12035, + "name": "Compound_12035", + "mw": 163.2 + }, + { + "smiles": "CCOC(=O)SC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO.Cl", + "cid": 12036, + "name": "Compound_12036", + "mw": 390.89 + }, + { + "smiles": "CCOC(=O)SC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO", + "cid": 12037, + "name": "Compound_12037", + "mw": 354.43 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C=C1)O)OC", + "cid": 12038, + "name": "Compound_12038", + "mw": 196.2 + }, + { + "smiles": "C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O", + "cid": 12039, + "name": "Compound_12039", + "mw": 226.18 + }, + { + "smiles": "CCCC(C(C)C)O", + "cid": 12040, + "name": "Compound_12040", + "mw": 116.2 + }, + { + "smiles": "CCOC(=O)C(=O)C", + "cid": 12041, + "name": "Compound_12041", + "mw": 116.12 + }, + { + "smiles": "CCSC(=S)N(C)C", + "cid": 12042, + "name": "Compound_12042", + "mw": 149.28 + }, + { + "smiles": "C(=C(C(=O)O)Cl)C(=O)O", + "cid": 12043, + "name": "Compound_12043", + "mw": 150.52 + }, + { + "smiles": "CC(C)C(=O)OC(C)C", + "cid": 12044, + "name": "Compound_12044", + "mw": 130.19 + }, + { + "smiles": "CC(=CC(=O)OC)C(=O)OC", + "cid": 12045, + "name": "Compound_12045", + "mw": 158.15 + }, + { + "smiles": "CC(CCC(=O)O)C(=O)O", + "cid": 12046, + "name": "Compound_12046", + "mw": 146.14 + }, + { + "smiles": "C(CCN)CC(C(=O)O)N.Cl", + "cid": 12047, + "name": "Compound_12047", + "mw": 182.65 + }, + { + "smiles": "CCC(CC)CC", + "cid": 12048, + "name": "Compound_12048", + "mw": 100.2 + }, + { + "smiles": "CCC(CC)CN", + "cid": 12049, + "name": "Compound_12049", + "mw": 101.19 + }, + { + "smiles": "CCN(CC)C#N", + "cid": 12050, + "name": "Compound_12050", + "mw": 98.15 + }, + { + "smiles": "CCN(CC)C=O", + "cid": 12051, + "name": "Compound_12051", + "mw": 101.15 + }, + { + "smiles": "CC[SiH](CC)CC", + "cid": 12052, + "name": "Compound_12052", + "mw": 116.28 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)O", + "cid": 12053, + "name": "Compound_12053", + "mw": 136.19 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)P(=O)(O)O", + "cid": 12054, + "name": "Compound_12054", + "mw": 202.1 + }, + { + "smiles": "C1=CC(=CC=C1NCC(=O)N)[As](=O)(O)O", + "cid": 12055, + "name": "Compound_12055", + "mw": 274.11 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)Br", + "cid": 12056, + "name": "Compound_12056", + "mw": 185.02 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)O", + "cid": 12057, + "name": "Compound_12057", + "mw": 142.18 + }, + { + "smiles": "CC(=O)N1CCCCC1", + "cid": 12058, + "name": "Compound_12058", + "mw": 127.19 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)O", + "cid": 12059, + "name": "Compound_12059", + "mw": 136.19 + }, + { + "smiles": "C1=CC(=CC(=C1)I)C(=O)O", + "cid": 12060, + "name": "Compound_12060", + "mw": 248.02 + }, + { + "smiles": "C1=C(C=C(C=C1[NH3+])[NH3+])C(=O)O.[Cl-].[Cl-]", + "cid": 12061, + "name": "Compound_12061", + "mw": 225.08 + }, + { + "smiles": "C1=C(C=C(C=C1N)N)C(=O)O", + "cid": 12062, + "name": "Compound_12062", + "mw": 152.15 + }, + { + "smiles": "C1=C(C=C(C=C1Br)Br)C(=O)O", + "cid": 12063, + "name": "Compound_12063", + "mw": 279.92 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)[N+](=O)[O-]", + "cid": 12064, + "name": "Compound_12064", + "mw": 192.0 + }, + { + "smiles": "C1=C(C=C(C(=C1I)O)I)C(=O)O", + "cid": 12065, + "name": "Compound_12065", + "mw": 389.91 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)[N+](=O)[O-]", + "cid": 12066, + "name": "Compound_12066", + "mw": 208.0 + }, + { + "smiles": "CC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 12067, + "name": "Compound_12067", + "mw": 182.13 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", + "cid": 12068, + "name": "Compound_12068", + "mw": 183.12 + }, + { + "smiles": "C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O", + "cid": 12069, + "name": "Compound_12069", + "mw": 211.13 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)Br", + "cid": 12070, + "name": "Compound_12070", + "mw": 215.05 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C=C1)F)I", + "cid": 12071, + "name": "Compound_12071", + "mw": 294.06 + }, + { + "smiles": "CC1CCC(CC1O)C(=C)C", + "cid": 12072, + "name": "Compound_12072", + "mw": 154.25 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)O)C", + "cid": 12073, + "name": "Compound_12073", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)O", + "cid": 12074, + "name": "Compound_12074", + "mw": 173.56 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 12075, + "name": "Compound_12075", + "mw": 182.13 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O", + "cid": 12076, + "name": "Compound_12076", + "mw": 182.13 + }, + { + "smiles": "C1=CC(=CC(=C1)C(=O)O)C=O", + "cid": 12077, + "name": "Compound_12077", + "mw": 150.13 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CCl", + "cid": 12078, + "name": "Compound_12078", + "mw": 171.58 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C#N", + "cid": 12079, + "name": "Compound_12079", + "mw": 148.12 + }, + { + "smiles": "CCOC(C(Cl)Cl)OCC", + "cid": 12080, + "name": "Compound_12080", + "mw": 187.07 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)Br", + "cid": 12081, + "name": "Compound_12081", + "mw": 215.05 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)N", + "cid": 12082, + "name": "Compound_12082", + "mw": 151.16 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 12083, + "name": "Compound_12083", + "mw": 181.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)N)Cl", + "cid": 12084, + "name": "Compound_12084", + "mw": 155.58 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)I", + "cid": 12085, + "name": "Compound_12085", + "mw": 248.02 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)O", + "cid": 12086, + "name": "Compound_12086", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=CC=C1C#N)C(=O)O", + "cid": 12087, + "name": "Compound_12087", + "mw": 147.13 + }, + { + "smiles": "C1=CC(=CC=C1C=O)C(=O)O", + "cid": 12088, + "name": "Compound_12088", + "mw": 150.13 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NN", + "cid": 12089, + "name": "Compound_12089", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=CC=C1C#N)[N+](=O)[O-]", + "cid": 12090, + "name": "Compound_12090", + "mw": 148.12 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]", + "cid": 12091, + "name": "Compound_12091", + "mw": 166.14 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=O)O", + "cid": 12092, + "name": "Compound_12092", + "mw": 165.19 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)O", + "cid": 12093, + "name": "Compound_12093", + "mw": 166.18 + }, + { + "smiles": "CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 12094, + "name": "Compound_12094", + "mw": 195.17 + }, + { + "smiles": "C1=CC(=CC=C1NCC(=O)O)[N+](=O)[O-]", + "cid": 12095, + "name": "Compound_12095", + "mw": 196.16 + }, + { + "smiles": "CCCC(CC)CC", + "cid": 12096, + "name": "Compound_12096", + "mw": 114.23 + }, + { + "smiles": "CC1=CC=C(O1)C=O", + "cid": 12097, + "name": "Compound_12097", + "mw": 110.11 + }, + { + "smiles": "C1=CC=C(C=C1)CI", + "cid": 12098, + "name": "Compound_12098", + "mw": 218.04 + }, + { + "smiles": "CC1=CC(=CC=C1)CBr", + "cid": 12099, + "name": "Compound_12099", + "mw": 185.06 + }, + { + "smiles": "CCC1=CC=CC(=C1)C", + "cid": 12100, + "name": "Compound_12100", + "mw": 120.19 + }, + { + "smiles": "CCC1=CC(=CC=C1)O", + "cid": 12101, + "name": "Compound_12101", + "mw": 122.17 + }, + { + "smiles": "CC1=CC(=CC=C1)CCl", + "cid": 12102, + "name": "Compound_12102", + "mw": 140.61 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)CCl", + "cid": 12103, + "name": "Compound_12103", + "mw": 161.03 + }, + { + "smiles": "CC1=CC(=CC=C1)C#N", + "cid": 12104, + "name": "Compound_12104", + "mw": 117.15 + }, + { + "smiles": "CC1=CC(=CC=C1)C=O", + "cid": 12105, + "name": "Compound_12105", + "mw": 120.15 + }, + { + "smiles": "CC1=CC=C(C=C1)OP(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C", + "cid": 12106, + "name": "Compound_12106", + "mw": 352.37 + }, + { + "smiles": "CCC(=O)NC1=CC=CC=C1", + "cid": 12107, + "name": "Compound_12107", + "mw": 149.19 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)CCl", + "cid": 12108, + "name": "Compound_12108", + "mw": 170.59 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 12109, + "name": "Compound_12109", + "mw": 183.25 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 12110, + "name": "Compound_12110", + "mw": 215.21 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)O)O", + "cid": 12111, + "name": "Compound_12111", + "mw": 200.24 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CN=CC=C2", + "cid": 12112, + "name": "Compound_12112", + "mw": 169.23 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)C.Cl", + "cid": 12113, + "name": "Compound_12113", + "mw": 334.85 + }, + { + "smiles": "CCNC(=O)NC1=CC=CC=C1", + "cid": 12115, + "name": "Compound_12115", + "mw": 164.21 + }, + { + "smiles": "C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2", + "cid": 12116, + "name": "Compound_12116", + "mw": 230.33 + }, + { + "smiles": "CC(=NC1=CC=CC=C1)NC2=CC=CC=C2", + "cid": 12117, + "name": "Compound_12117", + "mw": 210.28 + }, + { + "smiles": "CCCCCC(=O)NC1=CC=CC=C1", + "cid": 12118, + "name": "Compound_12118", + "mw": 191.27 + }, + { + "smiles": "CCNC1=CC=C(C=C1)O", + "cid": 12119, + "name": "Compound_12119", + "mw": 137.18 + }, + { + "smiles": "CCOC1=CC=CC(=C1)N", + "cid": 12120, + "name": "Compound_12120", + "mw": 137.18 + }, + { + "smiles": "CC1=CC(=CC=C1)CC(=O)O", + "cid": 12121, + "name": "Compound_12121", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CC(=O)O", + "cid": 12122, + "name": "Compound_12122", + "mw": 152.15 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)Br", + "cid": 12123, + "name": "Compound_12123", + "mw": 214.06 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)O", + "cid": 12124, + "name": "Compound_12124", + "mw": 151.16 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CC#N", + "cid": 12125, + "name": "Compound_12125", + "mw": 162.15 + }, + { + "smiles": "CCOC1=CC=CC(=C1)C(=O)O", + "cid": 12126, + "name": "Compound_12126", + "mw": 166.18 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=O)O", + "cid": 12127, + "name": "Compound_12127", + "mw": 152.15 + }, + { + "smiles": "CCOC(CCl)OCC", + "cid": 12128, + "name": "Compound_12128", + "mw": 152.62 + }, + { + "smiles": "CCOC(CO)OCC", + "cid": 12129, + "name": "Compound_12129", + "mw": 134.18 + }, + { + "smiles": "CCCN(CCC)N=O", + "cid": 12130, + "name": "Compound_12130", + "mw": 130.19 + }, + { + "smiles": "CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC", + "cid": 12131, + "name": "Compound_12131", + "mw": 386.53 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N2", + "cid": 12132, + "name": "Compound_12132", + "mw": 208.26 + }, + { + "smiles": "CCCCCN(CCCCC)CCCCC", + "cid": 12133, + "name": "Compound_12133", + "mw": 227.44 + }, + { + "smiles": "B(OCCCCC)(OCCCCC)OCCCCC", + "cid": 12134, + "name": "Compound_12134", + "mw": 272.24 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)N", + "cid": 12135, + "name": "Compound_12135", + "mw": 147.18 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)N", + "cid": 12136, + "name": "Compound_12136", + "mw": 151.16 + }, + { + "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 12137, + "name": "Compound_12137", + "mw": 211.27 + }, + { + "smiles": "C1=CC(=CC=C1CCC2=CC=C(C=C2)N)N", + "cid": 12138, + "name": "Compound_12138", + "mw": 212.3 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(COC2=CC=CC=C2)O", + "cid": 12140, + "name": "Compound_12140", + "mw": 244.29 + }, + { + "smiles": "C1=CC=C(C=C1)COCCO", + "cid": 12141, + "name": "Compound_12141", + "mw": 152.19 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCl", + "cid": 12142, + "name": "Compound_12142", + "mw": 138.6 + }, + { + "smiles": "C1=CC=C(C=C1)C=NO", + "cid": 12143, + "name": "Compound_12143", + "mw": 121.14 + }, + { + "smiles": "CCSC1=CC=CC=C1", + "cid": 12144, + "name": "Compound_12144", + "mw": 138.23 + }, + { + "smiles": "C1=CC=C(C=C1)N=C(Cl)Cl", + "cid": 12145, + "name": "Compound_12145", + "mw": 174.03 + }, + { + "smiles": "CC(=O)OC1CCCCC1", + "cid": 12146, + "name": "Compound_12146", + "mw": 142.2 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)I", + "cid": 12147, + "name": "Compound_12147", + "mw": 261.06 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)N", + "cid": 12148, + "name": "Compound_12148", + "mw": 150.18 + }, + { + "smiles": "CC1=CC=C(C=C1)N=C=S", + "cid": 12149, + "name": "Compound_12149", + "mw": 149.22 + }, + { + "smiles": "CCOC1=CC=C(C=C1)O", + "cid": 12150, + "name": "Compound_12150", + "mw": 138.17 + }, + { + "smiles": "C1=CC=C(C=C1)CN=[N+]=[N-]", + "cid": 12152, + "name": "Compound_12152", + "mw": 133.15 + }, + { + "smiles": "CCCNC1=CC=CC=C1", + "cid": 12153, + "name": "Compound_12153", + "mw": 135.21 + }, + { + "smiles": "C1=CC=C(C=C1)NNC=O", + "cid": 12154, + "name": "Compound_12154", + "mw": 136.15 + }, + { + "smiles": "CCCOC1=CC=CC=C1", + "cid": 12155, + "name": "Compound_12155", + "mw": 136.19 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCl", + "cid": 12156, + "name": "Compound_12156", + "mw": 156.61 + }, + { + "smiles": "C1=CC(=CC=C1NN)Br.Cl", + "cid": 12157, + "name": "Compound_12157", + "mw": 223.5 + }, + { + "smiles": "C1=CC(=CC=C1NN)Br", + "cid": 12158, + "name": "Compound_12158", + "mw": 187.04 + }, + { + "smiles": "CCN(CC)CCCO", + "cid": 12159, + "name": "Compound_12159", + "mw": 131.22 + }, + { + "smiles": "CCC1=CC=C(C=C1)C", + "cid": 12160, + "name": "Compound_12160", + "mw": 120.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C=C", + "cid": 12161, + "name": "Compound_12161", + "mw": 118.18 + }, + { + "smiles": "C1=CC(=CC=C1C#N)Br", + "cid": 12162, + "name": "Compound_12162", + "mw": 182.02 + }, + { + "smiles": "C1=CC(=CC=C1C#N)Cl", + "cid": 12163, + "name": "Compound_12163", + "mw": 137.57 + }, + { + "smiles": "C1=CC(=CC=C1O)[Hg]Cl", + "cid": 12164, + "name": "Compound_12164", + "mw": 329.15 + }, + { + "smiles": "CC1=CC=C(C=C1)NC", + "cid": 12165, + "name": "Compound_12165", + "mw": 121.18 + }, + { + "smiles": "CC1=CC=C(C=C1)N=O", + "cid": 12166, + "name": "Compound_12166", + "mw": 121.14 + }, + { + "smiles": "COC1=CC=C(C=C1)Cl", + "cid": 12167, + "name": "Compound_12167", + "mw": 142.58 + }, + { + "smiles": "CC(=O)CC(=O)C1=CC=CO1", + "cid": 12168, + "name": "Compound_12168", + "mw": 152.15 + }, + { + "smiles": "C1=COC(=C1)C=CC(=O)N", + "cid": 12169, + "name": "Compound_12169", + "mw": 137.14 + }, + { + "smiles": "CC(=O)OCC1=CC=CO1", + "cid": 12170, + "name": "Compound_12170", + "mw": 140.14 + }, + { + "smiles": "C1=CC(=CC=C1CCl)CCl", + "cid": 12171, + "name": "Compound_12171", + "mw": 175.06 + }, + { + "smiles": "C1=CC(=CC=C1C#N)C#N", + "cid": 12172, + "name": "Compound_12172", + "mw": 128.13 + }, + { + "smiles": "C1=CC(=CC=C1C=O)C=O", + "cid": 12173, + "name": "Compound_12173", + "mw": 134.13 + }, + { + "smiles": "C1=COC(=C1)C=CC=O", + "cid": 12174, + "name": "Compound_12174", + "mw": 122.12 + }, + { + "smiles": "CCOC(=O)C[NH3+].[Cl-]", + "cid": 12175, + "name": "Compound_12175", + "mw": 139.58 + }, + { + "smiles": "CCOC(=O)CN", + "cid": 12176, + "name": "Compound_12176", + "mw": 103.12 + }, + { + "smiles": "CCC=C(C)C=O", + "cid": 12177, + "name": "Compound_12177", + "mw": 98.14 + }, + { + "smiles": "CCCC(CC)O", + "cid": 12178, + "name": "Compound_12178", + "mw": 102.18 + }, + { + "smiles": "CCC(=O)CC=O", + "cid": 12179, + "name": "Compound_12179", + "mw": 100.12 + }, + { + "smiles": "CCCC(=O)OC", + "cid": 12180, + "name": "Compound_12180", + "mw": 102.13 + }, + { + "smiles": "CC=CC(=O)OC", + "cid": 12181, + "name": "Compound_12181", + "mw": 100.12 + }, + { + "smiles": "CCOC(=O)C#C", + "cid": 12182, + "name": "Compound_12182", + "mw": 98.1 + }, + { + "smiles": "CCOC(=O)CI", + "cid": 12183, + "name": "Compound_12183", + "mw": 214.0 + }, + { + "smiles": "CCOC(=O)CO", + "cid": 12184, + "name": "Compound_12184", + "mw": 104.1 + }, + { + "smiles": "CCOC(=O)CS", + "cid": 12185, + "name": "Compound_12185", + "mw": 120.17 + }, + { + "smiles": "CCC(CC(C)C)O", + "cid": 12186, + "name": "Compound_12186", + "mw": 116.2 + }, + { + "smiles": "CCC(=O)CC(C)C", + "cid": 12187, + "name": "Compound_12187", + "mw": 114.19 + }, + { + "smiles": "CC=CC(=O)OC(=O)C=CC", + "cid": 12189, + "name": "Compound_12189", + "mw": 154.16 + }, + { + "smiles": "COCC(COC)O", + "cid": 12190, + "name": "Compound_12190", + "mw": 120.15 + }, + { + "smiles": "CCOC(=O)C=CC", + "cid": 12191, + "name": "Compound_12191", + "mw": 114.14 + }, + { + "smiles": "CCOC(=O)C=[N+]=[N-]", + "cid": 12192, + "name": "Compound_12192", + "mw": 114.1 + }, + { + "smiles": "CCNC(=O)NCC", + "cid": 12194, + "name": "Compound_12194", + "mw": 116.16 + }, + { + "smiles": "CCNC(=O)OCC", + "cid": 12195, + "name": "Compound_12195", + "mw": 117.15 + }, + { + "smiles": "CCSC(=O)SCC", + "cid": 12196, + "name": "Compound_12196", + "mw": 150.27 + }, + { + "smiles": "CCOS(=O)OCC", + "cid": 12197, + "name": "Compound_12197", + "mw": 138.19 + }, + { + "smiles": "CC(COC(=O)C)OC(=O)C", + "cid": 12198, + "name": "Compound_12198", + "mw": 160.17 + }, + { + "smiles": "CCCNC(=O)OCC", + "cid": 12199, + "name": "Compound_12199", + "mw": 131.17 + }, + { + "smiles": "C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]", + "cid": 12200, + "name": "Compound_12200", + "mw": 182.09 + }, + { + "smiles": "CCOC(=O)C=CC(=O)OCC", + "cid": 12201, + "name": "Compound_12201", + "mw": 172.18 + }, + { + "smiles": "CCCCC(CCCC)O", + "cid": 12202, + "name": "Compound_12202", + "mw": 144.26 + }, + { + "smiles": "CCCCCCC(=O)CCC", + "cid": 12203, + "name": "Compound_12203", + "mw": 156.27 + }, + { + "smiles": "CCOC(=O)CCCCCCCC(=O)OCC", + "cid": 12204, + "name": "Compound_12204", + "mw": 244.33 + }, + { + "smiles": "C1=CC(=CC=C1N)N.Cl.Cl", + "cid": 12205, + "name": "Compound_12205", + "mw": 181.07 + }, + { + "smiles": "CCCCC(=O)OC", + "cid": 12206, + "name": "Compound_12206", + "mw": 116.16 + }, + { + "smiles": "CC1=CC=C(C=C1)I", + "cid": 12207, + "name": "Compound_12207", + "mw": 218.04 + }, + { + "smiles": "C1=CC(=CC=C1I)I", + "cid": 12208, + "name": "Compound_12208", + "mw": 329.91 + }, + { + "smiles": "CCC(C)COC(=O)C", + "cid": 12209, + "name": "Compound_12209", + "mw": 130.19 + }, + { + "smiles": "CCC(=O)CCC(C)C", + "cid": 12210, + "name": "Compound_12210", + "mw": 128.21 + }, + { + "smiles": "C(C(CO[N+](=O)[O-])O)O", + "cid": 12211, + "name": "Compound_12211", + "mw": 137.09 + }, + { + "smiles": "CC(C)CCC(=NO)C", + "cid": 12212, + "name": "Compound_12212", + "mw": 129.2 + }, + { + "smiles": "CCC(=NNC(=O)N)C", + "cid": 12213, + "name": "Compound_12213", + "mw": 129.16 + }, + { + "smiles": "CCC(=O)OC(C(CO)O)O", + "cid": 12214, + "name": "Compound_12214", + "mw": 164.16 + }, + { + "smiles": "COC(=O)C=CC(=O)OC", + "cid": 12215, + "name": "Compound_12215", + "mw": 144.13 + }, + { + "smiles": "CCCCCCC(CC)O", + "cid": 12216, + "name": "Compound_12216", + "mw": 144.26 + }, + { + "smiles": "CCCCCOC(=O)CC", + "cid": 12217, + "name": "Compound_12217", + "mw": 144.21 + }, + { + "smiles": "CC[NH2+]C.[Cl-]", + "cid": 12218, + "name": "Compound_12218", + "mw": 95.57 + }, + { + "smiles": "CCNC", + "cid": 12219, + "name": "Compound_12219", + "mw": 59.11 + }, + { + "smiles": "CC=CC", + "cid": 12220, + "name": "Compound_12220", + "mw": 56.11 + }, + { + "smiles": "C#CCCl", + "cid": 12221, + "name": "Compound_12221", + "mw": 74.51 + }, + { + "smiles": "C#CC=O", + "cid": 12222, + "name": "Compound_12222", + "mw": 54.05 + }, + { + "smiles": "C(CF)F", + "cid": 12223, + "name": "Compound_12223", + "mw": 66.05 + }, + { + "smiles": "C(CI)I", + "cid": 12224, + "name": "Compound_12224", + "mw": 281.86 + }, + { + "smiles": "C(CI)O", + "cid": 12225, + "name": "Compound_12225", + "mw": 171.97 + }, + { + "smiles": "CC[N+]#[C-]", + "cid": 12226, + "name": "Compound_12226", + "mw": 55.08 + }, + { + "smiles": "C(=NO)N", + "cid": 12227, + "name": "Compound_12227", + "mw": 60.06 + }, + { + "smiles": "CN=C=O", + "cid": 12228, + "name": "Compound_12228", + "mw": 57.05 + }, + { + "smiles": "C(=O)NN", + "cid": 12229, + "name": "Compound_12229", + "mw": 60.06 + }, + { + "smiles": "CCSC", + "cid": 12230, + "name": "Compound_12230", + "mw": 76.16 + }, + { + "smiles": "CON=O", + "cid": 12231, + "name": "Compound_12231", + "mw": 61.04 + }, + { + "smiles": "CSSC", + "cid": 12232, + "name": "Compound_12232", + "mw": 94.2 + }, + { + "smiles": "CC(C)(C)CCO", + "cid": 12233, + "name": "Compound_12233", + "mw": 102.18 + }, + { + "smiles": "CC(C)CC(C)(C)O", + "cid": 12235, + "name": "Compound_12235", + "mw": 116.2 + }, + { + "smiles": "CCN(CC)P(=O)(OC)OP(=O)(OCC)OCC", + "cid": 12236, + "name": "Compound_12236", + "mw": 303.23 + }, + { + "smiles": "CCOP(=O)(OCC)OP(=O)(N(C)C)OC", + "cid": 12237, + "name": "Compound_12237", + "mw": 275.18 + }, + { + "smiles": "CCC(C)(C)OC(=O)C", + "cid": 12238, + "name": "Compound_12238", + "mw": 130.19 + }, + { + "smiles": "CCCCOS(=O)(=O)OCCCC", + "cid": 12239, + "name": "Compound_12239", + "mw": 210.29 + }, + { + "smiles": "CCCCC(C)(C)O", + "cid": 12240, + "name": "Compound_12240", + "mw": 116.2 + }, + { + "smiles": "CC(=O)OCC(Cl)(Cl)Cl", + "cid": 12241, + "name": "Compound_12241", + "mw": 191.44 + }, + { + "smiles": "CCCCCC(C)(C)O", + "cid": 12242, + "name": "Compound_12242", + "mw": 130.23 + }, + { + "smiles": "CCC=C(C)C", + "cid": 12243, + "name": "Compound_12243", + "mw": 84.16 + }, + { + "smiles": "CC(C)CC#N", + "cid": 12244, + "name": "Compound_12244", + "mw": 83.13 + }, + { + "smiles": "CCCC(C)Cl", + "cid": 12245, + "name": "Compound_12245", + "mw": 106.6 + }, + { + "smiles": "CCCC(C)N", + "cid": 12246, + "name": "Compound_12246", + "mw": 87.17 + }, + { + "smiles": "CC(CC=C)O", + "cid": 12247, + "name": "Compound_12247", + "mw": 86.13 + }, + { + "smiles": "CC=CC(=O)C", + "cid": 12248, + "name": "Compound_12248", + "mw": 84.12 + }, + { + "smiles": "CC(C)CNC", + "cid": 12249, + "name": "Compound_12249", + "mw": 87.17 + }, + { + "smiles": "CC(C)COC", + "cid": 12250, + "name": "Compound_12250", + "mw": 88.15 + }, + { + "smiles": "COCC(=O)O", + "cid": 12251, + "name": "Compound_12251", + "mw": 90.08 + }, + { + "smiles": "C(CO)[N+](=O)[O-]", + "cid": 12252, + "name": "Compound_12252", + "mw": 91.07 + }, + { + "smiles": "CCNC(=O)C", + "cid": 12253, + "name": "Compound_12253", + "mw": 87.12 + }, + { + "smiles": "CCNC(=O)N", + "cid": 12254, + "name": "Compound_12254", + "mw": 88.11 + }, + { + "smiles": "CCOC(C)C", + "cid": 12256, + "name": "Compound_12256", + "mw": 88.15 + }, + { + "smiles": "CC(C)OC=O", + "cid": 12257, + "name": "Compound_12257", + "mw": 88.11 + }, + { + "smiles": "CCO[N+](=O)[O-]", + "cid": 12259, + "name": "Compound_12259", + "mw": 91.07 + }, + { + "smiles": "CC(C)C=C(C)C", + "cid": 12260, + "name": "Compound_12260", + "mw": 98.19 + }, + { + "smiles": "CC(CC(C)Cl)Cl", + "cid": 12261, + "name": "Compound_12261", + "mw": 141.04 + }, + { + "smiles": "CC(CC(C)O)O", + "cid": 12262, + "name": "Compound_12262", + "mw": 104.15 + }, + { + "smiles": "CC(=O)NC(=O)C", + "cid": 12263, + "name": "Compound_12263", + "mw": 101.1 + }, + { + "smiles": "CC(C)SC(C)C", + "cid": 12264, + "name": "Compound_12264", + "mw": 118.24 + }, + { + "smiles": "CC1=CC=C(N1)C", + "cid": 12265, + "name": "Compound_12265", + "mw": 95.15 + }, + { + "smiles": "CC1=CC=C(O1)C", + "cid": 12266, + "name": "Compound_12266", + "mw": 96.13 + }, + { + "smiles": "C(C(F)(F)F)N(CC(F)(F)F)N=O", + "cid": 12267, + "name": "Compound_12267", + "mw": 210.08 + }, + { + "smiles": "CC1=CC(=CC=C1)I", + "cid": 12268, + "name": "Compound_12268", + "mw": 218.04 + }, + { + "smiles": "C1=CC(=CC(=C1)I)Cl", + "cid": 12269, + "name": "Compound_12269", + "mw": 238.45 + }, + { + "smiles": "C1=CC(=CC(=C1)I)I", + "cid": 12270, + "name": "Compound_12270", + "mw": 329.91 + }, + { + "smiles": "C1=CC(=CC(=C1)I)N", + "cid": 12271, + "name": "Compound_12271", + "mw": 219.02 + }, + { + "smiles": "C1=CC(=CC(=C1)I)O", + "cid": 12272, + "name": "Compound_12272", + "mw": 220.01 + }, + { + "smiles": "C1=CC(=NC(=C1)Br)Br", + "cid": 12274, + "name": "Compound_12274", + "mw": 236.89 + }, + { + "smiles": "C1=CC(=CC(=C1)CCl)CCl", + "cid": 12275, + "name": "Compound_12275", + "mw": 175.06 + }, + { + "smiles": "C1=CC(=CC(=C1)C#N)C#N", + "cid": 12276, + "name": "Compound_12276", + "mw": 128.13 + }, + { + "smiles": "CCC(C)NC(C)CC", + "cid": 12277, + "name": "Compound_12277", + "mw": 129.25 + }, + { + "smiles": "CCCC(C)OC(=O)C", + "cid": 12278, + "name": "Compound_12278", + "mw": 130.19 + }, + { + "smiles": "C1=C(C=C(C=C1Br)Br)Br", + "cid": 12279, + "name": "Compound_12279", + "mw": 314.8 + }, + { + "smiles": "C1=C(C=C(C=C1Br)Br)O", + "cid": 12280, + "name": "Compound_12280", + "mw": 251.91 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)N", + "cid": 12281, + "name": "Compound_12281", + "mw": 162.02 + }, + { + "smiles": "C1=C(C=C(C=C1I)I)I", + "cid": 12282, + "name": "Compound_12282", + "mw": 455.8 + }, + { + "smiles": "CC1=CC(=O)NC(=O)N1", + "cid": 12283, + "name": "Compound_12283", + "mw": 126.11 + }, + { + "smiles": "CC(CC(=O)O)CC(=O)O", + "cid": 12284, + "name": "Compound_12284", + "mw": 146.14 + }, + { + "smiles": "CC(=O)CC(=O)CC(=O)C", + "cid": 12285, + "name": "Compound_12285", + "mw": 142.15 + }, + { + "smiles": "C1=CC(=CN=C1)Br", + "cid": 12286, + "name": "Compound_12286", + "mw": 158.0 + }, + { + "smiles": "C1=CC(=CN=C1)Cl", + "cid": 12287, + "name": "Compound_12287", + "mw": 113.55 + }, + { + "smiles": "C1=CN=CC=C1Cl", + "cid": 12288, + "name": "Compound_12288", + "mw": 113.55 + }, + { + "smiles": "C1CCC(CC1)I", + "cid": 12289, + "name": "Compound_12289", + "mw": 210.06 + }, + { + "smiles": "C1=CNC=CC1=O", + "cid": 12290, + "name": "Compound_12290", + "mw": 95.1 + }, + { + "smiles": "CN1CCCCC1", + "cid": 12291, + "name": "Compound_12291", + "mw": 99.18 + }, + { + "smiles": "CC(CCC(=O)O)CC(=O)O", + "cid": 12292, + "name": "Compound_12292", + "mw": 160.17 + }, + { + "smiles": "CCCCCC(=O)OCCC", + "cid": 12293, + "name": "Compound_12293", + "mw": 158.24 + }, + { + "smiles": "CCCCCC(=O)OCCCC", + "cid": 12294, + "name": "Compound_12294", + "mw": 172.27 + }, + { + "smiles": "CCOC(=O)CCCCC(=O)O", + "cid": 12295, + "name": "Compound_12295", + "mw": 174.2 + }, + { + "smiles": "CC(C)CCCO", + "cid": 12296, + "name": "Compound_12296", + "mw": 102.18 + }, + { + "smiles": "CCCCC(C)O", + "cid": 12297, + "name": "Compound_12297", + "mw": 102.18 + }, + { + "smiles": "CCCCC(=O)N", + "cid": 12298, + "name": "Compound_12298", + "mw": 101.15 + }, + { + "smiles": "CCC=CC(=O)O", + "cid": 12299, + "name": "Compound_12299", + "mw": 100.12 + }, + { + "smiles": "C(CC(=O)O)CCl", + "cid": 12300, + "name": "Compound_12300", + "mw": 122.55 + }, + { + "smiles": "CCOCC(=O)O", + "cid": 12301, + "name": "Compound_12301", + "mw": 104.1 + }, + { + "smiles": "CCCC[N+](=O)[O-]", + "cid": 12302, + "name": "Compound_12302", + "mw": 103.12 + }, + { + "smiles": "CCCNC(=O)N", + "cid": 12303, + "name": "Compound_12303", + "mw": 102.14 + }, + { + "smiles": "CCCOC(C)C", + "cid": 12304, + "name": "Compound_12304", + "mw": 102.18 + }, + { + "smiles": "C(CCl)OC(=O)Cl", + "cid": 12305, + "name": "Compound_12305", + "mw": 142.97 + }, + { + "smiles": "CCCOC(=O)N", + "cid": 12306, + "name": "Compound_12306", + "mw": 103.12 + }, + { + "smiles": "CCCO[N+](=O)[O-]", + "cid": 12307, + "name": "Compound_12307", + "mw": 105.09 + }, + { + "smiles": "C(CO)CBr", + "cid": 12308, + "name": "Compound_12308", + "mw": 138.99 + }, + { + "smiles": "CCCC#C", + "cid": 12309, + "name": "Compound_12309", + "mw": 68.12 + }, + { + "smiles": "CCC#CC", + "cid": 12310, + "name": "Compound_12310", + "mw": 68.12 + }, + { + "smiles": "C=CC=CCl", + "cid": 12311, + "name": "Compound_12311", + "mw": 88.54 + }, + { + "smiles": "CC=C=CCl", + "cid": 12312, + "name": "Compound_12312", + "mw": 88.54 + }, + { + "smiles": "C(CO)CCl", + "cid": 12313, + "name": "Compound_12313", + "mw": 94.54 + }, + { + "smiles": "C(CI)CI", + "cid": 12314, + "name": "Compound_12314", + "mw": 295.89 + }, + { + "smiles": "CCCNC", + "cid": 12315, + "name": "Compound_12315", + "mw": 73.14 + }, + { + "smiles": "COCCCl", + "cid": 12316, + "name": "Compound_12316", + "mw": 94.54 + }, + { + "smiles": "COCCF", + "cid": 12317, + "name": "Compound_12317", + "mw": 78.09 + }, + { + "smiles": "CC[Hg]CC", + "cid": 12318, + "name": "Compound_12318", + "mw": 258.71 + }, + { + "smiles": "CCNC=O", + "cid": 12319, + "name": "Compound_12319", + "mw": 73.09 + }, + { + "smiles": "CCSC=C", + "cid": 12320, + "name": "Compound_12320", + "mw": 88.17 + }, + { + "smiles": "C=CSC=C", + "cid": 12321, + "name": "Compound_12321", + "mw": 86.16 + }, + { + "smiles": "CC(=C)CCC(=C)C", + "cid": 12322, + "name": "Compound_12322", + "mw": 110.2 + }, + { + "smiles": "CC(C)CCC(C)O", + "cid": 12323, + "name": "Compound_12323", + "mw": 116.2 + }, + { + "smiles": "C(=CC(=O)Cl)C(=O)Cl", + "cid": 12324, + "name": "Compound_12324", + "mw": 152.96 + }, + { + "smiles": "C([C@@H](C(=O)O)N)SC(=CCl)Cl", + "cid": 12325, + "name": "Compound_12325", + "mw": 216.09 + }, + { + "smiles": "C(C[C@H](C(=O)O)N)CN=C(N)N.Cl", + "cid": 12326, + "name": "Compound_12326", + "mw": 210.66 + }, + { + "smiles": "CCCCCCCCCCC(=O)OCC", + "cid": 12327, + "name": "Compound_12327", + "mw": 214.35 + }, + { + "smiles": "COC(=O)CCCCC(=O)O", + "cid": 12328, + "name": "Compound_12328", + "mw": 160.17 + }, + { + "smiles": "COC(=O)CCCCC(=O)OC", + "cid": 12329, + "name": "Compound_12329", + "mw": 174.2 + }, + { + "smiles": "CCCCC=C(C)C", + "cid": 12330, + "name": "Compound_12330", + "mw": 112.22 + }, + { + "smiles": "CC(C)CCCCO", + "cid": 12331, + "name": "Compound_12331", + "mw": 116.2 + }, + { + "smiles": "CCCCCC(=O)N", + "cid": 12332, + "name": "Compound_12332", + "mw": 115.18 + }, + { + "smiles": "CCC(CC)[N+](=O)[O-]", + "cid": 12333, + "name": "Compound_12333", + "mw": 117.15 + }, + { + "smiles": "CC(=O)OCCCCl", + "cid": 12334, + "name": "Compound_12334", + "mw": 136.58 + }, + { + "smiles": "CCCCCI", + "cid": 12335, + "name": "Compound_12335", + "mw": 198.05 + }, + { + "smiles": "C(CC#N)CCl", + "cid": 12336, + "name": "Compound_12336", + "mw": 103.55 + }, + { + "smiles": "C(CCI)CI", + "cid": 12337, + "name": "Compound_12337", + "mw": 309.92 + }, + { + "smiles": "CCCCOC", + "cid": 12338, + "name": "Compound_12338", + "mw": 88.15 + }, + { + "smiles": "CCCCSC", + "cid": 12339, + "name": "Compound_12339", + "mw": 104.22 + }, + { + "smiles": "CCCOCC", + "cid": 12340, + "name": "Compound_12340", + "mw": 88.15 + }, + { + "smiles": "CCOCCCl", + "cid": 12341, + "name": "Compound_12341", + "mw": 108.57 + }, + { + "smiles": "C(=O)NNC=O", + "cid": 12342, + "name": "Compound_12342", + "mw": 88.07 + }, + { + "smiles": "C1C=CCC=C1", + "cid": 12343, + "name": "Compound_12343", + "mw": 80.13 + }, + { + "smiles": "CC(C)CCCC(=O)O", + "cid": 12344, + "name": "Compound_12344", + "mw": 130.19 + }, + { + "smiles": "CC(=O)OCOC(=O)C", + "cid": 12345, + "name": "Compound_12345", + "mw": 132.12 + }, + { + "smiles": "CC(C)COCC(C)C", + "cid": 12346, + "name": "Compound_12346", + "mw": 130.23 + }, + { + "smiles": "CCCCCCC(C)Cl", + "cid": 12347, + "name": "Compound_12347", + "mw": 148.68 + }, + { + "smiles": "CCCCCOC(=O)C", + "cid": 12348, + "name": "Compound_12348", + "mw": 130.19 + }, + { + "smiles": "CCOCCOC(=O)N", + "cid": 12349, + "name": "Compound_12349", + "mw": 133.15 + }, + { + "smiles": "CCCCCC#C", + "cid": 12350, + "name": "Compound_12350", + "mw": 96.17 + }, + { + "smiles": "CCCCCC#N", + "cid": 12352, + "name": "Compound_12352", + "mw": 97.16 + }, + { + "smiles": "C(CCCl)CCCl", + "cid": 12353, + "name": "Compound_12353", + "mw": 141.04 + }, + { + "smiles": "C(CCI)CCI", + "cid": 12354, + "name": "Compound_12354", + "mw": 323.94 + }, + { + "smiles": "CCCCOCC", + "cid": 12355, + "name": "Compound_12355", + "mw": 102.18 + }, + { + "smiles": "COCCOC=O", + "cid": 12356, + "name": "Compound_12356", + "mw": 104.1 + }, + { + "smiles": "CCCCSC#N", + "cid": 12357, + "name": "Compound_12357", + "mw": 115.2 + }, + { + "smiles": "CCC[Hg]CCC", + "cid": 12358, + "name": "Compound_12358", + "mw": 286.77 + }, + { + "smiles": "[C-]#[N+][O-].[C-]#[N+][O-].[Hg+2]", + "cid": 12359, + "name": "Compound_12359", + "mw": 284.62 + }, + { + "smiles": "C(COCCCl)O", + "cid": 12361, + "name": "Compound_12361", + "mw": 124.57 + }, + { + "smiles": "COCOCOC", + "cid": 12362, + "name": "Compound_12362", + "mw": 106.12 + }, + { + "smiles": "C1CCC=CCC1", + "cid": 12363, + "name": "Compound_12363", + "mw": 96.17 + }, + { + "smiles": "C(CCC(=O)N)CC(=O)N", + "cid": 12364, + "name": "Compound_12364", + "mw": 144.17 + }, + { + "smiles": "C(O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 12365, + "name": "Compound_12365", + "mw": 138.03 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", + "cid": 12366, + "name": "Compound_12366", + "mw": 284.48 + }, + { + "smiles": "CCCCCCCC(C)O", + "cid": 12367, + "name": "Compound_12367", + "mw": 144.26 + }, + { + "smiles": "C(CCCBr)CCBr", + "cid": 12368, + "name": "Compound_12368", + "mw": 243.97 + }, + { + "smiles": "CCCCCCCBr", + "cid": 12369, + "name": "Compound_12369", + "mw": 179.1 + }, + { + "smiles": "CCCCCCC#C", + "cid": 12370, + "name": "Compound_12370", + "mw": 110.2 + }, + { + "smiles": "CCCCCCCCl", + "cid": 12371, + "name": "Compound_12371", + "mw": 134.65 + }, + { + "smiles": "CCCCCCC#N", + "cid": 12372, + "name": "Compound_12372", + "mw": 111.19 + }, + { + "smiles": "C(CCCI)CCI", + "cid": 12373, + "name": "Compound_12373", + "mw": 337.97 + }, + { + "smiles": "C(CCCO)CCO", + "cid": 12374, + "name": "Compound_12374", + "mw": 118.18 + }, + { + "smiles": "CCOCCOCC", + "cid": 12375, + "name": "Compound_12375", + "mw": 118.18 + }, + { + "smiles": "C(COC=O)OC=O", + "cid": 12376, + "name": "Compound_12376", + "mw": 118.09 + }, + { + "smiles": "CCCSSCCC", + "cid": 12377, + "name": "Compound_12377", + "mw": 150.31 + }, + { + "smiles": "C1=CC=CC=CC=C1", + "cid": 12378, + "name": "Compound_12378", + "mw": 104.15 + }, + { + "smiles": "CCCCCCCCI", + "cid": 12380, + "name": "Compound_12380", + "mw": 240.13 + }, + { + "smiles": "C(CCCO)CCCO", + "cid": 12381, + "name": "Compound_12381", + "mw": 132.2 + }, + { + "smiles": "CCCC[Hg]CCCC", + "cid": 12382, + "name": "Compound_12382", + "mw": 314.82 + }, + { + "smiles": "C(COCCCCl)CCl", + "cid": 12383, + "name": "Compound_12383", + "mw": 171.07 + }, + { + "smiles": "CC(=O)OCCOCCOC", + "cid": 12384, + "name": "Compound_12384", + "mw": 162.19 + }, + { + "smiles": "C(CCCC#N)CCC#N", + "cid": 12385, + "name": "Compound_12385", + "mw": 136.2 + }, + { + "smiles": "CCCCSSCCCC", + "cid": 12386, + "name": "Compound_12386", + "mw": 178.37 + }, + { + "smiles": "CCCCCCCCON=O", + "cid": 12387, + "name": "Compound_12387", + "mw": 159.23 + }, + { + "smiles": "CCCCCCCCCCCCC", + "cid": 12388, + "name": "Compound_12388", + "mw": 184.37 + }, + { + "smiles": "CCCCCCCCCCCCCC", + "cid": 12389, + "name": "Compound_12389", + "mw": 198.39 + }, + { + "smiles": "CCCCCCCCCCCCC#N", + "cid": 12390, + "name": "Compound_12390", + "mw": 195.35 + }, + { + "smiles": "CCCCCCCCCCCCCCC", + "cid": 12391, + "name": "Compound_12391", + "mw": 212.42 + }, + { + "smiles": "CCCCCCCOCCCCCCC", + "cid": 12392, + "name": "Compound_12392", + "mw": 214.39 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C", + "cid": 12393, + "name": "Compound_12393", + "mw": 284.48 + }, + { + "smiles": "CCCCCCCCCCCCCCCBr", + "cid": 12394, + "name": "Compound_12394", + "mw": 291.32 + }, + { + "smiles": "CCCCCCCCCCCCCCC=C", + "cid": 12395, + "name": "Compound_12395", + "mw": 224.43 + }, + { + "smiles": "CCCCCCCCCCCCCCC#C", + "cid": 12396, + "name": "Compound_12396", + "mw": 222.42 + }, + { + "smiles": "CCCCCCCCCCCCCCCO", + "cid": 12397, + "name": "Compound_12397", + "mw": 228.42 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC", + "cid": 12398, + "name": "Compound_12398", + "mw": 240.47 + }, + { + "smiles": "CCCCCCCCOCCCCCCCC", + "cid": 12399, + "name": "Compound_12399", + "mw": 242.45 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 12400, + "name": "Compound_12400", + "mw": 466.84 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC", + "cid": 12401, + "name": "Compound_12401", + "mw": 268.53 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCI", + "cid": 12402, + "name": "Compound_12402", + "mw": 380.4 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCC", + "cid": 12403, + "name": "Compound_12403", + "mw": 296.58 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCO", + "cid": 12404, + "name": "Compound_12404", + "mw": 298.55 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCC", + "cid": 12405, + "name": "Compound_12405", + "mw": 310.61 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12406, + "name": "Compound_12406", + "mw": 352.69 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12407, + "name": "Compound_12407", + "mw": 366.72 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12408, + "name": "Compound_12408", + "mw": 394.77 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12409, + "name": "Compound_12409", + "mw": 408.8 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12410, + "name": "Compound_12410", + "mw": 436.85 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12411, + "name": "Compound_12411", + "mw": 464.91 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12412, + "name": "Compound_12412", + "mw": 506.99 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12413, + "name": "Compound_12413", + "mw": 492.96 + }, + { + "smiles": "C(=N)(N)[SeH]", + "cid": 12414, + "name": "Compound_12414", + "mw": 123.02 + }, + { + "smiles": "CC(C)(C)CBr", + "cid": 12415, + "name": "Compound_12415", + "mw": 151.05 + }, + { + "smiles": "CC(C)(C)C#N", + "cid": 12416, + "name": "Compound_12416", + "mw": 83.13 + }, + { + "smiles": "CC(C)(C)C=O", + "cid": 12417, + "name": "Compound_12417", + "mw": 86.13 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)Cl", + "cid": 12418, + "name": "Compound_12418", + "mw": 167.85 + }, + { + "smiles": "CCCCCC(=O)O[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)C(=O)C", + "cid": 12419, + "name": "Compound_12419", + "mw": 428.61 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O", + "cid": 12420, + "name": "Compound_12420", + "mw": 584.66 + }, + { + "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=CC35C)O", + "cid": 12422, + "name": "Compound_12422", + "mw": 544.62 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])I", + "cid": 12423, + "name": "Compound_12423", + "mw": 276.93 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 12424, + "name": "Compound_12424", + "mw": 320.44 + }, + { + "smiles": "CC[Si](CC)(CC)CC", + "cid": 12426, + "name": "Compound_12426", + "mw": 144.33 + }, + { + "smiles": "CCC(C[NH+](C)C)(CN(C)C)OC(=O)C1=CC=CC=C1.[Cl-]", + "cid": 12427, + "name": "Compound_12427", + "mw": 314.86 + }, + { + "smiles": "CCC(CN(C)C)(CN(C)C)OC(=O)C1=CC=CC=C1", + "cid": 12428, + "name": "Compound_12428", + "mw": 278.4 + }, + { + "smiles": "CCC[N+](CCC)(CCC)CCC.[I-]", + "cid": 12429, + "name": "Compound_12429", + "mw": 313.27 + }, + { + "smiles": "C(CO)[N+](CCO)(CCO)CCO.[OH-]", + "cid": 12430, + "name": "Compound_12430", + "mw": 211.26 + }, + { + "smiles": "CC(=O)O.N", + "cid": 12432, + "name": "Compound_12432", + "mw": 77.08 + }, + { + "smiles": "C(C(=O)O)(Br)Br", + "cid": 12433, + "name": "Compound_12433", + "mw": 217.84 + }, + { + "smiles": "CC(=S)N(C)C", + "cid": 12434, + "name": "Compound_12434", + "mw": 103.19 + }, + { + "smiles": "CNC(=O)N(C)C", + "cid": 12435, + "name": "Compound_12435", + "mw": 102.14 + }, + { + "smiles": "C(C(=O)C(Cl)Cl)(Cl)Cl", + "cid": 12436, + "name": "Compound_12436", + "mw": 195.86 + }, + { + "smiles": "CN(C)C(=O)N(C)C", + "cid": 12437, + "name": "Compound_12437", + "mw": 116.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O", + "cid": 12438, + "name": "Compound_12438", + "mw": 202.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(=O)O", + "cid": 12439, + "name": "Compound_12439", + "mw": 150.18 + }, + { + "smiles": "C[NH+]1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3.[Cl-]", + "cid": 12440, + "name": "Compound_12440", + "mw": 361.83 + }, + { + "smiles": "CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3", + "cid": 12441, + "name": "Compound_12441", + "mw": 325.36 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", + "cid": 12442, + "name": "Compound_12442", + "mw": 303.91 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O", + "cid": 12443, + "name": "Compound_12443", + "mw": 463.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Br", + "cid": 12444, + "name": "Compound_12444", + "mw": 287.11 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C", + "cid": 12446, + "name": "Compound_12446", + "mw": 267.32 + }, + { + "smiles": "CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl", + "cid": 12447, + "name": "Compound_12447", + "mw": 337.85 + }, + { + "smiles": "CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N", + "cid": 12448, + "name": "Compound_12448", + "mw": 301.39 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]", + "cid": 12449, + "name": "Compound_12449", + "mw": 482.65 + }, + { + "smiles": "CCC(=O)O[C@H]1CCC2([C@H]3CCC4([C@H](C3CC=C2C1)CC[C@@H]4C(C)CCCC(C)C)C)C", + "cid": 12451, + "name": "Compound_12451", + "mw": 442.73 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C", + "cid": 12452, + "name": "Compound_12452", + "mw": 284.4 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", + "cid": 12453, + "name": "Compound_12453", + "mw": 473.9 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", + "cid": 12454, + "name": "Compound_12454", + "mw": 400.98 + }, + { + "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)O", + "cid": 12455, + "name": "Compound_12455", + "mw": 282.38 + }, + { + "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]", + "cid": 12456, + "name": "Compound_12456", + "mw": 371.82 + }, + { + "smiles": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]", + "cid": 12457, + "name": "Compound_12457", + "mw": 433.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2Cl)O", + "cid": 12459, + "name": "Compound_12459", + "mw": 178.62 + }, + { + "smiles": "CC1C(OCCN1C)C2=CC=CC=C2", + "cid": 12460, + "name": "Compound_12460", + "mw": 191.27 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC=CC=C3C2=O", + "cid": 12461, + "name": "Compound_12461", + "mw": 184.24 + }, + { + "smiles": "COC1=C(C(=CC=C1)OC)OC", + "cid": 12462, + "name": "Compound_12462", + "mw": 168.19 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 12463, + "name": "Compound_12463", + "mw": 215.89 + }, + { + "smiles": "C1=CC(=C(C(=C1N)Cl)Cl)Cl", + "cid": 12464, + "name": "Compound_12464", + "mw": 196.46 + }, + { + "smiles": "C1=CC(=C(C(=C1I)I)I)I", + "cid": 12465, + "name": "Compound_12465", + "mw": 581.7 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N", + "cid": 12466, + "name": "Compound_12466", + "mw": 230.91 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)Br)Br)Br", + "cid": 12467, + "name": "Compound_12467", + "mw": 393.7 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 12468, + "name": "Compound_12468", + "mw": 215.89 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)N", + "cid": 12469, + "name": "Compound_12469", + "mw": 196.46 + }, + { + "smiles": "C1=C(C=C(C(=C1I)I)I)I", + "cid": 12470, + "name": "Compound_12470", + "mw": 581.7 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)Cl", + "cid": 12471, + "name": "Compound_12471", + "mw": 196.46 + }, + { + "smiles": "CCN(CC)C(=O)N", + "cid": 12472, + "name": "Compound_12472", + "mw": 116.16 + }, + { + "smiles": "C1=CNC(=C1)C(=O)O", + "cid": 12473, + "name": "Compound_12473", + "mw": 111.1 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 12474, + "name": "Compound_12474", + "mw": 703.84 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)OC2=O", + "cid": 12475, + "name": "Compound_12475", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)N", + "cid": 12476, + "name": "Compound_12476", + "mw": 171.58 + }, + { + "smiles": "C1=CC(=C(C=C1N)[N+](=O)[O-])Cl", + "cid": 12477, + "name": "Compound_12477", + "mw": 172.57 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2", + "cid": 12478, + "name": "Compound_12478", + "mw": 281.31 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1OC(=O)C", + "cid": 12479, + "name": "Compound_12479", + "mw": 194.19 + }, + { + "smiles": "C1=CC=C(C=C1)N2C=CC=C2", + "cid": 12480, + "name": "Compound_12480", + "mw": 143.19 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C=O)O", + "cid": 12481, + "name": "Compound_12481", + "mw": 156.57 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)C(=O)OCC", + "cid": 12483, + "name": "Compound_12483", + "mw": 222.24 + }, + { + "smiles": "CC1=CC=CC=C1N.Cl", + "cid": 12484, + "name": "Compound_12484", + "mw": 143.62 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)Br", + "cid": 12486, + "name": "Compound_12486", + "mw": 393.7 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)N", + "cid": 12487, + "name": "Compound_12487", + "mw": 196.46 + }, + { + "smiles": "C1=C(C(=CC(=C1I)I)I)I", + "cid": 12488, + "name": "Compound_12488", + "mw": 581.7 + }, + { + "smiles": "CC1=CC=CN1", + "cid": 12489, + "name": "Compound_12489", + "mw": 81.12 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)C(=O)O)O", + "cid": 12490, + "name": "Compound_12490", + "mw": 182.13 + }, + { + "smiles": "CCOC(=O)C1=CC(=CC=C1)C(=O)OCC", + "cid": 12491, + "name": "Compound_12491", + "mw": 222.24 + }, + { + "smiles": "C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C", + "cid": 12492, + "name": "Compound_12492", + "mw": 345.85 + }, + { + "smiles": "CC[NH+](CC)CC.[Br-]", + "cid": 12493, + "name": "Compound_12493", + "mw": 182.1 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])I", + "cid": 12495, + "name": "Compound_12495", + "mw": 249.01 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]", + "cid": 12496, + "name": "Compound_12496", + "mw": 877.41 + }, + { + "smiles": "CCC(=O)OC1=CC=CC=C1", + "cid": 12497, + "name": "Compound_12497", + "mw": 150.18 + }, + { + "smiles": "CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl.Cl", + "cid": 12498, + "name": "Compound_12498", + "mw": 290.2 + }, + { + "smiles": "CCCC1CCCC[NH2+]1.[Br-]", + "cid": 12499, + "name": "Compound_12499", + "mw": 208.14 + }, + { + "smiles": "CC=CC1=CC=CC=C1", + "cid": 12500, + "name": "Compound_12500", + "mw": 118.18 + }, + { + "smiles": "C1=CC=C(C=C1)CCCBr", + "cid": 12503, + "name": "Compound_12503", + "mw": 199.09 + }, + { + "smiles": "CC1=CC=C(C=C1)NN.Cl", + "cid": 12504, + "name": "Compound_12504", + "mw": 158.63 + }, + { + "smiles": "C1=CC(=O)C=CC1=NCl", + "cid": 12505, + "name": "Compound_12505", + "mw": 141.56 + }, + { + "smiles": "CC(=O)OCC1CCCO1", + "cid": 12506, + "name": "Compound_12506", + "mw": 144.17 + }, + { + "smiles": "COC1=CC=C(C=C1)C=C", + "cid": 12507, + "name": "Compound_12507", + "mw": 134.18 + }, + { + "smiles": "CCC(=O)OC(C)C", + "cid": 12508, + "name": "Compound_12508", + "mw": 116.16 + }, + { + "smiles": "CCOC(=O)CNN", + "cid": 12509, + "name": "Compound_12509", + "mw": 118.14 + }, + { + "smiles": "C1=CC(=CC=C1Cl)I", + "cid": 12510, + "name": "Compound_12510", + "mw": 238.45 + }, + { + "smiles": "C1CC(=O)CCC1=O", + "cid": 12511, + "name": "Compound_12511", + "mw": 112.13 + }, + { + "smiles": "CCOC(C)(C)C", + "cid": 12512, + "name": "Compound_12512", + "mw": 102.18 + }, + { + "smiles": "CCCC(C)I", + "cid": 12513, + "name": "Compound_12513", + "mw": 198.05 + }, + { + "smiles": "CC1=CC=C(S1)C", + "cid": 12514, + "name": "Compound_12514", + "mw": 112.2 + }, + { + "smiles": "CC1=CC(=CC=C1)[NH3+].[Cl-]", + "cid": 12515, + "name": "Compound_12515", + "mw": 143.62 + }, + { + "smiles": "CCOC(=O)C=C(C)C", + "cid": 12516, + "name": "Compound_12516", + "mw": 128.17 + }, + { + "smiles": "CC1NC(SC(S1)C)C", + "cid": 12518, + "name": "Compound_12518", + "mw": 163.31 + }, + { + "smiles": "C1=CC=C(C=C1)P", + "cid": 12519, + "name": "Compound_12519", + "mw": 110.1 + }, + { + "smiles": "CCCCCCCC[C@H](CCCCCCCCC(=O)O)O", + "cid": 12520, + "name": "Compound_12520", + "mw": 300.48 + }, + { + "smiles": "CCCCC(C)Cl", + "cid": 12521, + "name": "Compound_12521", + "mw": 120.62 + }, + { + "smiles": "C(CC(=O)O)C(=O)N", + "cid": 12522, + "name": "Compound_12522", + "mw": 117.1 + }, + { + "smiles": "CCC(C)CCCC(C)CCCC(C)CCCC(C)C", + "cid": 12523, + "name": "Compound_12523", + "mw": 282.56 + }, + { + "smiles": "C(CC=O)C=O", + "cid": 12524, + "name": "Compound_12524", + "mw": 86.09 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Mn+2]", + "cid": 12525, + "name": "Compound_12525", + "mw": 173.03 + }, + { + "smiles": "CC(=O)NCCSSCCNC(=O)C", + "cid": 12526, + "name": "Compound_12526", + "mw": 236.36 + }, + { + "smiles": "CCCCCCI", + "cid": 12527, + "name": "Compound_12527", + "mw": 212.07 + }, + { + "smiles": "CCCCSCC", + "cid": 12528, + "name": "Compound_12528", + "mw": 118.24 + }, + { + "smiles": "CCCCCOC=O", + "cid": 12529, + "name": "Compound_12529", + "mw": 116.16 + }, + { + "smiles": "CCCCCCCCCCCCC(=O)O", + "cid": 12530, + "name": "Compound_12530", + "mw": 214.35 + }, + { + "smiles": "CCCCCCCCCCCCCCOC(=O)C", + "cid": 12531, + "name": "Compound_12531", + "mw": 256.43 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC#N", + "cid": 12532, + "name": "Compound_12532", + "mw": 265.48 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC=O", + "cid": 12533, + "name": "Compound_12533", + "mw": 268.48 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12534, + "name": "Compound_12534", + "mw": 324.64 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12535, + "name": "Compound_12535", + "mw": 422.83 + }, + { + "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@H]4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)C", + "cid": 12536, + "name": "Compound_12536", + "mw": 416.51 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O", + "cid": 12537, + "name": "Compound_12537", + "mw": 592.73 + }, + { + "smiles": "CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", + "cid": 12538, + "name": "Compound_12538", + "mw": 566.64 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C", + "cid": 12539, + "name": "Compound_12539", + "mw": 390.52 + }, + { + "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl", + "cid": 12540, + "name": "Compound_12540", + "mw": 385.48 + }, + { + "smiles": "CCSCCSP(=S)(OC)OC", + "cid": 12541, + "name": "Compound_12541", + "mw": 246.36 + }, + { + "smiles": "C(C(=O)N)F", + "cid": 12542, + "name": "Compound_12542", + "mw": 77.06 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC", + "cid": 12543, + "name": "Compound_12543", + "mw": 185.25 + }, + { + "smiles": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C", + "cid": 12544, + "name": "Compound_12544", + "mw": 449.63 + }, + { + "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O", + "cid": 12545, + "name": "Compound_12545", + "mw": 281.36 + }, + { + "smiles": "CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C", + "cid": 12547, + "name": "Compound_12547", + "mw": 288.52 + }, + { + "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O", + "cid": 12548, + "name": "Compound_12548", + "mw": 286.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3C4=CC=CC=C4", + "cid": 12549, + "name": "Compound_12549", + "mw": 306.41 + }, + { + "smiles": "CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C", + "cid": 12550, + "name": "Compound_12550", + "mw": 548.63 + }, + { + "smiles": "CCN1C(=O)C=C(N(C1=O)CC=C)N", + "cid": 12551, + "name": "Compound_12551", + "mw": 195.22 + }, + { + "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 12552, + "name": "Compound_12552", + "mw": 283.42 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C", + "cid": 12553, + "name": "Compound_12553", + "mw": 265.31 + }, + { + "smiles": "CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3", + "cid": 12555, + "name": "Compound_12555", + "mw": 309.41 + }, + { + "smiles": "CN1CC(=O)C2=CC(=C(C=C21)O)O", + "cid": 12556, + "name": "Compound_12556", + "mw": 179.17 + }, + { + "smiles": "C1CC2CCCN2C1", + "cid": 12558, + "name": "Compound_12558", + "mw": 111.19 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", + "cid": 12559, + "name": "Compound_12559", + "mw": 1018.42 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O", + "cid": 12560, + "name": "Compound_12560", + "mw": 733.94 + }, + { + "smiles": "CC(C)C1=CC=CC=C1N", + "cid": 12561, + "name": "Compound_12561", + "mw": 135.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC([N+](=O)[O-])[N+](=O)[O-]", + "cid": 12562, + "name": "Compound_12562", + "mw": 226.14 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC=CC=C2", + "cid": 12563, + "name": "Compound_12563", + "mw": 168.24 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=CC=CC=C2", + "cid": 12564, + "name": "Compound_12564", + "mw": 168.24 + }, + { + "smiles": "CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C", + "cid": 12565, + "name": "Compound_12565", + "mw": 220.27 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 12566, + "name": "Compound_12566", + "mw": 168.24 + }, + { + "smiles": "CCC(C)(C(N(C)C)OC(=O)C1=CC=CC=C1)O", + "cid": 12567, + "name": "Compound_12567", + "mw": 251.33 + }, + { + "smiles": "CC(=O)OOC(=O)C1=CC=CC=C1", + "cid": 12568, + "name": "Compound_12568", + "mw": 180.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)SSC(=O)C2=CC=CC=C2", + "cid": 12569, + "name": "Compound_12569", + "mw": 274.37 + }, + { + "smiles": "CCCC1=CC=CC=C1O", + "cid": 12570, + "name": "Compound_12570", + "mw": 136.19 + }, + { + "smiles": "CCCOC(=O)C(C)C", + "cid": 12571, + "name": "Compound_12571", + "mw": 130.19 + }, + { + "smiles": "CC1=CC(=NN1C(=O)N(C)C)OC(=O)N(C)C", + "cid": 12572, + "name": "Compound_12572", + "mw": 240.26 + }, + { + "smiles": "C1=CC=C(C=C1)P(Cl)Cl", + "cid": 12573, + "name": "Compound_12573", + "mw": 178.99 + }, + { + "smiles": "C1=CC(=CC(=C1)I)[N+](=O)[O-]", + "cid": 12574, + "name": "Compound_12574", + "mw": 249.01 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)O)O", + "cid": 12575, + "name": "Compound_12575", + "mw": 168.15 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N", + "cid": 12576, + "name": "Compound_12576", + "mw": 166.14 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)O", + "cid": 12577, + "name": "Compound_12577", + "mw": 157.08 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(=O)C", + "cid": 12578, + "name": "Compound_12578", + "mw": 162.23 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)N", + "cid": 12579, + "name": "Compound_12579", + "mw": 235.68 + }, + { + "smiles": "CCCC1=CC=C(C=C1)O", + "cid": 12580, + "name": "Compound_12580", + "mw": 136.19 + }, + { + "smiles": "C1=CC=C(C=C1)CCC#N", + "cid": 12581, + "name": "Compound_12581", + "mw": 131.18 + }, + { + "smiles": "CCCC=C(CC)C=O", + "cid": 12582, + "name": "Compound_12582", + "mw": 126.2 + }, + { + "smiles": "C1(=NC(=O)NC(=O)N1)N", + "cid": 12584, + "name": "Compound_12584", + "mw": 128.09 + }, + { + "smiles": "CCC=CC", + "cid": 12585, + "name": "Compound_12585", + "mw": 70.14 + }, + { + "smiles": "C1COCO1", + "cid": 12586, + "name": "Compound_12586", + "mw": 74.08 + }, + { + "smiles": "CC(C)CCC(=O)O", + "cid": 12587, + "name": "Compound_12587", + "mw": 116.16 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(C)C", + "cid": 12588, + "name": "Compound_12588", + "mw": 340.59 + }, + { + "smiles": "CCCCCC[N+](=O)[O-]", + "cid": 12589, + "name": "Compound_12589", + "mw": 131.18 + }, + { + "smiles": "C(CCC#N)CCC#N", + "cid": 12590, + "name": "Compound_12590", + "mw": 122.17 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 12591, + "name": "Compound_12591", + "mw": 298.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 12592, + "name": "Compound_12592", + "mw": 338.66 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C", + "cid": 12594, + "name": "Compound_12594", + "mw": 368.5 + }, + { + "smiles": "CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2O", + "cid": 12595, + "name": "Compound_12595", + "mw": 270.37 + }, + { + "smiles": "CC1=CC2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C14", + "cid": 12596, + "name": "Compound_12596", + "mw": 242.32 + }, + { + "smiles": "C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O", + "cid": 12597, + "name": "Compound_12597", + "mw": 146.14 + }, + { + "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C", + "cid": 12598, + "name": "Compound_12598", + "mw": 409.6 + }, + { + "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O", + "cid": 12599, + "name": "Compound_12599", + "mw": 331.23 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O", + "cid": 12600, + "name": "Compound_12600", + "mw": 210.18 + }, + { + "smiles": "C1=CC(=C(C=C1[O-])C(F)(F)F)[N+](=O)[O-].[Na+]", + "cid": 12601, + "name": "Compound_12601", + "mw": 229.09 + }, + { + "smiles": "CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2", + "cid": 12602, + "name": "Compound_12602", + "mw": 204.23 + }, + { + "smiles": "CC[NH+](CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C.[Cl-]", + "cid": 12603, + "name": "Compound_12603", + "mw": 397.9 + }, + { + "smiles": "CCN(CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C", + "cid": 12604, + "name": "Compound_12604", + "mw": 361.44 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C3C=CC(=C(C3=N2)N)N", + "cid": 12605, + "name": "Compound_12605", + "mw": 210.24 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)N)F", + "cid": 12606, + "name": "Compound_12606", + "mw": 154.14 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(F)(F)F", + "cid": 12607, + "name": "Compound_12607", + "mw": 220.58 + }, + { + "smiles": "CP(=O)(C1=CC=CC=C1)F", + "cid": 12608, + "name": "Compound_12608", + "mw": 158.11 + }, + { + "smiles": "C1=CC(=CC(=C1)NC=O)C(F)(F)F", + "cid": 12609, + "name": "Compound_12609", + "mw": 189.14 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)F)NCC", + "cid": 12611, + "name": "Compound_12611", + "mw": 185.21 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)N)F", + "cid": 12612, + "name": "Compound_12612", + "mw": 154.14 + }, + { + "smiles": "CC(C)CCOC(=O)CC(C)C", + "cid": 12613, + "name": "Compound_12613", + "mw": 172.27 + }, + { + "smiles": "C1CC2CC2CC=C1", + "cid": 12614, + "name": "Compound_12614", + "mw": 108.18 + }, + { + "smiles": "CCCCS(=O)(=O)F", + "cid": 12615, + "name": "Compound_12615", + "mw": 140.18 + }, + { + "smiles": "C(CCS(=O)(=O)F)CF", + "cid": 12616, + "name": "Compound_12616", + "mw": 158.17 + }, + { + "smiles": "CC(C)NC(C)C.C(C(=O)O)(Cl)Cl", + "cid": 12617, + "name": "Compound_12617", + "mw": 230.13 + }, + { + "smiles": "CC[NH2+]CC.[Cl-]", + "cid": 12618, + "name": "Compound_12618", + "mw": 109.6 + }, + { + "smiles": "CCCCCCCF", + "cid": 12619, + "name": "Compound_12619", + "mw": 118.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCO", + "cid": 12620, + "name": "Compound_12620", + "mw": 326.61 + }, + { + "smiles": "[B-](F)(F)(F)F.C[N+](C)(C)C", + "cid": 12621, + "name": "Compound_12621", + "mw": 160.95 + }, + { + "smiles": "C[SnH](C)C", + "cid": 12623, + "name": "Compound_12623", + "mw": 164.82 + }, + { + "smiles": "COC(C(Cl)(Cl)Cl)(F)F", + "cid": 12624, + "name": "Compound_12624", + "mw": 199.41 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)(Cl)Br", + "cid": 12625, + "name": "Compound_12625", + "mw": 247.39 + }, + { + "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)N", + "cid": 12626, + "name": "Compound_12626", + "mw": 213.05 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@@H]2C[C@H]3CCC4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O", + "cid": 12627, + "name": "Compound_12627", + "mw": 550.69 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2", + "cid": 12628, + "name": "Compound_12628", + "mw": 296.39 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 12629, + "name": "Compound_12629", + "mw": 416.56 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 12630, + "name": "Compound_12630", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 12631, + "name": "Compound_12631", + "mw": 312.41 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=O)CO2", + "cid": 12632, + "name": "Compound_12632", + "mw": 148.16 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC[N+](C)(C)C.[Br-]", + "cid": 12633, + "name": "Compound_12633", + "mw": 288.23 + }, + { + "smiles": "C(#N)C(=C(C#N)C#N)C#N", + "cid": 12635, + "name": "Compound_12635", + "mw": 128.09 + }, + { + "smiles": "CC1=C(C(=C(C=C1)OC(=O)NC)Cl)C", + "cid": 12636, + "name": "Compound_12636", + "mw": 213.66 + }, + { + "smiles": "CC1CCCCN1C", + "cid": 12637, + "name": "Compound_12637", + "mw": 113.2 + }, + { + "smiles": "COC(=O)N1CC1", + "cid": 12638, + "name": "Compound_12638", + "mw": 101.11 + }, + { + "smiles": "CCOC(=O)N1CC1", + "cid": 12639, + "name": "Compound_12639", + "mw": 115.13 + }, + { + "smiles": "CC(C)OC(=O)N1CC1", + "cid": 12640, + "name": "Compound_12640", + "mw": 129.16 + }, + { + "smiles": "CCCCOC(=O)N1CC1", + "cid": 12641, + "name": "Compound_12641", + "mw": 143.19 + }, + { + "smiles": "C=CC(CCl)O", + "cid": 12642, + "name": "Compound_12642", + "mw": 106.55 + }, + { + "smiles": "CCC(CC)C1=CC(=CC=C1)OC(=O)NC", + "cid": 12643, + "name": "Compound_12643", + "mw": 221.3 + }, + { + "smiles": "CCC1=CC(=C(C(=C1Cl)C)Cl)OC(=O)NC", + "cid": 12644, + "name": "Compound_12644", + "mw": 262.14 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C)NC(=O)CN(CC)CC", + "cid": 12645, + "name": "Compound_12645", + "mw": 248.37 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C)NC(=O)CCCN(CC)CC", + "cid": 12646, + "name": "Compound_12646", + "mw": 276.42 + }, + { + "smiles": "C(CO)[C@@H](C(=O)O)N", + "cid": 12647, + "name": "Compound_12647", + "mw": 119.12 + }, + { + "smiles": "CC(C1=CC=CC=C1)Cl", + "cid": 12648, + "name": "Compound_12648", + "mw": 140.61 + }, + { + "smiles": "CC(C)C1=CC=C(C(=O)C=C1)O", + "cid": 12649, + "name": "Compound_12649", + "mw": 164.2 + }, + { + "smiles": "C[C@@](CC1=CC=C(C=C1)O)(C(=O)O)N", + "cid": 12650, + "name": "Compound_12650", + "mw": 195.22 + }, + { + "smiles": "CC1=CC(=CC(=O)O1)OC", + "cid": 12651, + "name": "Compound_12651", + "mw": 140.14 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)N", + "cid": 12652, + "name": "Compound_12652", + "mw": 249.71 + }, + { + "smiles": "CC1=CC(=CC(=C1Cl)C)OC(=O)NC", + "cid": 12653, + "name": "Compound_12653", + "mw": 213.66 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC)NCC", + "cid": 12654, + "name": "Compound_12654", + "mw": 197.24 + }, + { + "smiles": "CCC(C)C1=CC(=CC=C1)OC(=O)NC", + "cid": 12655, + "name": "Compound_12655", + "mw": 207.27 + }, + { + "smiles": "CN(C)CCC1=CN=CN1", + "cid": 12656, + "name": "Compound_12656", + "mw": 139.2 + }, + { + "smiles": "C1CCCNC(=O)CC1", + "cid": 12657, + "name": "Compound_12657", + "mw": 127.19 + }, + { + "smiles": "CC=C(C)C=CC=C(C)C", + "cid": 12658, + "name": "Compound_12658", + "mw": 136.24 + }, + { + "smiles": "CC=CC(C)C", + "cid": 12659, + "name": "Compound_12659", + "mw": 84.16 + }, + { + "smiles": "C(=NN=O)(N)N", + "cid": 12660, + "name": "Compound_12660", + "mw": 88.07 + }, + { + "smiles": "C=C1CC(=O)O1", + "cid": 12661, + "name": "Compound_12661", + "mw": 84.07 + }, + { + "smiles": "CC1=CC(=O)OC(=C1)C", + "cid": 12662, + "name": "Compound_12662", + "mw": 124.14 + }, + { + "smiles": "C1(=NC(=NC(=N1)F)F)F", + "cid": 12664, + "name": "Compound_12664", + "mw": 135.05 + }, + { + "smiles": "C1CCNC(=O)C1", + "cid": 12665, + "name": "Compound_12665", + "mw": 99.13 + }, + { + "smiles": "C[Si](CCC(F)(F)F)(Cl)Cl", + "cid": 12666, + "name": "Compound_12666", + "mw": 211.09 + }, + { + "smiles": "C(CCC(=O)N)CCF", + "cid": 12667, + "name": "Compound_12667", + "mw": 133.17 + }, + { + "smiles": "C1CC=CCCC=CCCC=C1", + "cid": 12668, + "name": "Compound_12668", + "mw": 162.28 + }, + { + "smiles": "CP(=O)(Cl)Cl", + "cid": 12671, + "name": "Compound_12671", + "mw": 132.91 + }, + { + "smiles": "C=CC(F)(F)F", + "cid": 12672, + "name": "Compound_12672", + "mw": 96.05 + }, + { + "smiles": "CN(C)P(=O)(Cl)Cl", + "cid": 12673, + "name": "Compound_12673", + "mw": 161.96 + }, + { + "smiles": "COC(=O)CC(C(=O)OC)O", + "cid": 12674, + "name": "Compound_12674", + "mw": 162.14 + }, + { + "smiles": "C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", + "cid": 12675, + "name": "Compound_12675", + "mw": 288.03 + }, + { + "smiles": "COC(C(F)Br)(F)F", + "cid": 12676, + "name": "Compound_12676", + "mw": 192.96 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 12677, + "name": "Compound_12677", + "mw": 326.19 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 12678, + "name": "Compound_12678", + "mw": 296.16 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)N(C)C", + "cid": 12679, + "name": "Compound_12679", + "mw": 179.2 + }, + { + "smiles": "C(=C(Cl)Cl)(C(C(=O)Cl)(Cl)Cl)Cl", + "cid": 12680, + "name": "Compound_12680", + "mw": 276.76 + }, + { + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "cid": 12681, + "name": "Compound_12681", + "mw": 160.17 + }, + { + "smiles": "CO[Si](OC)(OC)OC", + "cid": 12682, + "name": "Compound_12682", + "mw": 152.22 + }, + { + "smiles": "CCC(CO)(CO)COCC=C", + "cid": 12683, + "name": "Compound_12683", + "mw": 174.24 + }, + { + "smiles": "CCOP(OCC)OP(=O)(OCC)OCC", + "cid": 12684, + "name": "Compound_12684", + "mw": 274.19 + }, + { + "smiles": "CCOP(=O)(C)OCC", + "cid": 12685, + "name": "Compound_12685", + "mw": 152.13 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]", + "cid": 12686, + "name": "Compound_12686", + "mw": 329.89 + }, + { + "smiles": "CCCC[Sn](CCCC)(Cl)Cl", + "cid": 12688, + "name": "Compound_12688", + "mw": 303.85 + }, + { + "smiles": "CC[As](Br)Br", + "cid": 12689, + "name": "Compound_12689", + "mw": 263.79 + }, + { + "smiles": "C[As](C)C#N", + "cid": 12690, + "name": "Compound_12690", + "mw": 131.01 + }, + { + "smiles": "CC(=C=O)Cl", + "cid": 12691, + "name": "Compound_12691", + "mw": 90.51 + }, + { + "smiles": "C(C(Cl)Cl)Br", + "cid": 12692, + "name": "Compound_12692", + "mw": 177.86 + }, + { + "smiles": "CC(=O)C(=C)Cl", + "cid": 12693, + "name": "Compound_12693", + "mw": 104.54 + }, + { + "smiles": "C(C(=O)N)(Cl)Cl", + "cid": 12694, + "name": "Compound_12694", + "mw": 127.96 + }, + { + "smiles": "C(=O)(C(F)(F)F)C(F)(F)F", + "cid": 12695, + "name": "Compound_12695", + "mw": 166.02 + }, + { + "smiles": "CCC(C)[As](Cl)Cl", + "cid": 12697, + "name": "Compound_12697", + "mw": 202.94 + }, + { + "smiles": "CC(CO)C(C)O", + "cid": 12698, + "name": "Compound_12698", + "mw": 104.15 + }, + { + "smiles": "CN(C(=O)N)N=O", + "cid": 12699, + "name": "Compound_12699", + "mw": 103.08 + }, + { + "smiles": "CC(=C(C)C(=O)C)C", + "cid": 12700, + "name": "Compound_12700", + "mw": 112.17 + }, + { + "smiles": "COC(=O)C(=C(F)F)C(F)(F)F", + "cid": 12701, + "name": "Compound_12701", + "mw": 190.07 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)F", + "cid": 12702, + "name": "Compound_12702", + "mw": 178.16 + }, + { + "smiles": "CCN(CC)C(=O)C", + "cid": 12703, + "name": "Compound_12703", + "mw": 115.18 + }, + { + "smiles": "CCN(CC)C(=S)SC", + "cid": 12704, + "name": "Compound_12704", + "mw": 163.31 + }, + { + "smiles": "CC[As](CC)Cl", + "cid": 12705, + "name": "Compound_12705", + "mw": 168.5 + }, + { + "smiles": "C(=O)(NO)NO", + "cid": 12706, + "name": "Compound_12706", + "mw": 92.05 + }, + { + "smiles": "C=COC(=O)CNC(=O)C(F)(F)F", + "cid": 12707, + "name": "Compound_12707", + "mw": 197.11 + }, + { + "smiles": "CCOC(=O)C(=C)Cl", + "cid": 12708, + "name": "Compound_12708", + "mw": 134.56 + }, + { + "smiles": "CCOC(=O)N(C)C", + "cid": 12709, + "name": "Compound_12709", + "mw": 117.15 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Al+3]", + "cid": 12710, + "name": "Compound_12710", + "mw": 871.36 + }, + { + "smiles": "B(OCCC)(OCCC)OCCC", + "cid": 12711, + "name": "Compound_12711", + "mw": 188.08 + }, + { + "smiles": "B(OCCCC)(OCCCC)OCCCC", + "cid": 12712, + "name": "Compound_12712", + "mw": 230.16 + }, + { + "smiles": "CCCCC(CC)COC(=O)C(=C)C", + "cid": 12713, + "name": "Compound_12713", + "mw": 198.31 + }, + { + "smiles": "CCC[As](CC)Cl", + "cid": 12714, + "name": "Compound_12714", + "mw": 182.53 + }, + { + "smiles": "CCC(C)NC(=O)N", + "cid": 12715, + "name": "Compound_12715", + "mw": 116.16 + }, + { + "smiles": "CC(C)OC(=O)C=C", + "cid": 12716, + "name": "Compound_12716", + "mw": 114.14 + }, + { + "smiles": "C(C(=O)O)N(C=O)O", + "cid": 12717, + "name": "Compound_12717", + "mw": 119.08 + }, + { + "smiles": "COC(=O)CSC#N", + "cid": 12718, + "name": "Compound_12718", + "mw": 131.16 + }, + { + "smiles": "CCCCCC(=O)CF", + "cid": 12719, + "name": "Compound_12719", + "mw": 132.18 + }, + { + "smiles": "C=CC#C", + "cid": 12720, + "name": "Compound_12720", + "mw": 52.08 + }, + { + "smiles": "CC=CC(C)(C)C", + "cid": 12721, + "name": "Compound_12721", + "mw": 98.19 + }, + { + "smiles": "C(C(F)(F)F)C(F)(F)F", + "cid": 12722, + "name": "Compound_12722", + "mw": 152.04 + }, + { + "smiles": "CC(C)(C#CC=C)O", + "cid": 12723, + "name": "Compound_12723", + "mw": 110.16 + }, + { + "smiles": "CC(C)CC=C", + "cid": 12724, + "name": "Compound_12724", + "mw": 84.16 + }, + { + "smiles": "CC(C)NC(=O)N", + "cid": 12725, + "name": "Compound_12725", + "mw": 102.14 + }, + { + "smiles": "CCC(C)[Hg]C(C)CC", + "cid": 12726, + "name": "Compound_12726", + "mw": 314.82 + }, + { + "smiles": "CCCC[As](Cl)Cl", + "cid": 12727, + "name": "Compound_12727", + "mw": 202.94 + }, + { + "smiles": "CC[AsH]CC", + "cid": 12728, + "name": "Compound_12728", + "mw": 134.05 + }, + { + "smiles": "CCOC(=O)CCCCCCCCC=C", + "cid": 12729, + "name": "Compound_12729", + "mw": 212.33 + }, + { + "smiles": "CCCCC[As](Cl)Cl", + "cid": 12730, + "name": "Compound_12730", + "mw": 216.97 + }, + { + "smiles": "CCCCC[AsH2]", + "cid": 12731, + "name": "Compound_12731", + "mw": 148.08 + }, + { + "smiles": "CCCCC#C", + "cid": 12732, + "name": "Compound_12732", + "mw": 82.15 + }, + { + "smiles": "CCSCCCl", + "cid": 12733, + "name": "Compound_12733", + "mw": 124.64 + }, + { + "smiles": "CC(C)N=C=NC(C)C", + "cid": 12734, + "name": "Compound_12734", + "mw": 126.2 + }, + { + "smiles": "CCCCCCC(C)N", + "cid": 12735, + "name": "Compound_12735", + "mw": 129.25 + }, + { + "smiles": "C(CCCCCC(=O)O)CCCCC(=O)O", + "cid": 12736, + "name": "Compound_12736", + "mw": 230.3 + }, + { + "smiles": "C(CSCCCl)O", + "cid": 12737, + "name": "Compound_12737", + "mw": 140.64 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC", + "cid": 12738, + "name": "Compound_12738", + "mw": 683.18 + }, + { + "smiles": "C(CCCF)CCCF", + "cid": 12739, + "name": "Compound_12739", + "mw": 136.19 + }, + { + "smiles": "C(CCCF)CCC=O", + "cid": 12740, + "name": "Compound_12740", + "mw": 132.18 + }, + { + "smiles": "CCCCCCCCC(=O)C", + "cid": 12741, + "name": "Compound_12741", + "mw": 156.27 + }, + { + "smiles": "CCCCCCCCCBr", + "cid": 12742, + "name": "Compound_12742", + "mw": 207.16 + }, + { + "smiles": "CCCCCOCCCCC", + "cid": 12743, + "name": "Compound_12743", + "mw": 158.28 + }, + { + "smiles": "CCCCCCCCCCCBr", + "cid": 12744, + "name": "Compound_12744", + "mw": 235.21 + }, + { + "smiles": "CCCCCCCC=CCCCCCCCCC(=O)O", + "cid": 12745, + "name": "Compound_12745", + "mw": 282.47 + }, + { + "smiles": "CC1=CCCC1", + "cid": 12746, + "name": "Compound_12746", + "mw": 82.15 + }, + { + "smiles": "CC1=NSC=C1", + "cid": 12747, + "name": "Compound_12747", + "mw": 99.16 + }, + { + "smiles": "CC1=CSC=N1", + "cid": 12748, + "name": "Compound_12748", + "mw": 99.16 + }, + { + "smiles": "CC1=NC=CN1", + "cid": 12749, + "name": "Compound_12749", + "mw": 82.11 + }, + { + "smiles": "C1CNCC=C1", + "cid": 12750, + "name": "Compound_12750", + "mw": 83.13 + }, + { + "smiles": "C1CC(C(=O)C1)Cl", + "cid": 12751, + "name": "Compound_12751", + "mw": 118.56 + }, + { + "smiles": "C1=CC=C(C=C1)[SiH3]", + "cid": 12752, + "name": "Compound_12752", + "mw": 108.22 + }, + { + "smiles": "C1=CC=[N+](C=C1)[O-]", + "cid": 12753, + "name": "Compound_12753", + "mw": 95.1 + }, + { + "smiles": "C1=CC=C(C(=C1)Cl)Br", + "cid": 12754, + "name": "Compound_12754", + "mw": 191.45 + }, + { + "smiles": "CN1C=CC=CC1=O", + "cid": 12755, + "name": "Compound_12755", + "mw": 109.13 + }, + { + "smiles": "CCC1CCC(=O)O1", + "cid": 12756, + "name": "Compound_12756", + "mw": 114.14 + }, + { + "smiles": "C=CC1CCCCC1", + "cid": 12757, + "name": "Compound_12757", + "mw": 110.2 + }, + { + "smiles": "C1C(=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 12758, + "name": "Compound_12758", + "mw": 203.88 + }, + { + "smiles": "CC1=CC(=C(N=C1)C)C", + "cid": 12759, + "name": "Compound_12759", + "mw": 121.18 + }, + { + "smiles": "CC1=NC=C(N1)[N+](=O)[O-]", + "cid": 12760, + "name": "Compound_12760", + "mw": 127.1 + }, + { + "smiles": "C1=CC=C(C=C1)[As](Br)Br", + "cid": 12761, + "name": "Compound_12761", + "mw": 311.84 + }, + { + "smiles": "C1=CC=C(C=C1)[As](Cl)Cl", + "cid": 12762, + "name": "Compound_12762", + "mw": 222.93 + }, + { + "smiles": "CC(C)C1CCCCC1", + "cid": 12763, + "name": "Compound_12763", + "mw": 126.24 + }, + { + "smiles": "C1=CN=CC=C1C=NO", + "cid": 12764, + "name": "Compound_12764", + "mw": 122.13 + }, + { + "smiles": "COC1=CC=C(C=C1)S", + "cid": 12765, + "name": "Compound_12765", + "mw": 140.21 + }, + { + "smiles": "C1CCCC(CCC1)O", + "cid": 12766, + "name": "Compound_12766", + "mw": 128.22 + }, + { + "smiles": "C1(=C(C(C1(F)F)(F)F)F)F", + "cid": 12767, + "name": "Compound_12767", + "mw": 162.03 + }, + { + "smiles": "CC12CCC(CC1)(CC2)Br", + "cid": 12768, + "name": "Compound_12768", + "mw": 203.12 + }, + { + "smiles": "CC1=CC(=C(C(=C1)O)C)C", + "cid": 12769, + "name": "Compound_12769", + "mw": 136.19 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)I", + "cid": 12770, + "name": "Compound_12770", + "mw": 287.92 + }, + { + "smiles": "C1=C(C(=O)C(=CC1=O)Cl)Cl", + "cid": 12771, + "name": "Compound_12771", + "mw": 176.99 + }, + { + "smiles": "CN(C)C1=CC=CC=C1Cl", + "cid": 12772, + "name": "Compound_12772", + "mw": 155.63 + }, + { + "smiles": "C1=CC(=CC(=O)C(=C1)O)N", + "cid": 12773, + "name": "Compound_12773", + "mw": 137.14 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=O", + "cid": 12774, + "name": "Compound_12774", + "mw": 141.08 + }, + { + "smiles": "CCC1=CC(=CC(=C1)C)O", + "cid": 12775, + "name": "Compound_12775", + "mw": 136.19 + }, + { + "smiles": "CCC1=NC(=NC(=N1)Cl)Cl", + "cid": 12776, + "name": "Compound_12776", + "mw": 178.02 + }, + { + "smiles": "CCCC1CCCC(=O)O1", + "cid": 12777, + "name": "Compound_12777", + "mw": 142.2 + }, + { + "smiles": "C1=CN(C=CC1=CN=O)O", + "cid": 12778, + "name": "Compound_12778", + "mw": 138.13 + }, + { + "smiles": "CSSCC1=CC=CC=C1", + "cid": 12779, + "name": "Compound_12779", + "mw": 170.3 + }, + { + "smiles": "CC(=O)CCC1=CC=CO1", + "cid": 12780, + "name": "Compound_12780", + "mw": 138.17 + }, + { + "smiles": "C1=COC(=C1)C=C[N+](=O)[O-]", + "cid": 12781, + "name": "Compound_12781", + "mw": 139.11 + }, + { + "smiles": "CCCCCC1=NCCN1", + "cid": 12782, + "name": "Compound_12782", + "mw": 140.23 + }, + { + "smiles": "C1CCC2(CC1)CCC(=O)O2", + "cid": 12783, + "name": "Compound_12783", + "mw": 154.21 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)C)C)C", + "cid": 12784, + "name": "Compound_12784", + "mw": 148.25 + }, + { + "smiles": "CC1=CC(=C(C(=C1O)C)C)O", + "cid": 12785, + "name": "Compound_12785", + "mw": 152.19 + }, + { + "smiles": "C1=C(C(=C(C(=C1F)F)N)F)F", + "cid": 12786, + "name": "Compound_12786", + "mw": 165.09 + }, + { + "smiles": "CC1=C(C(=CC(=C1O)O)O)O", + "cid": 12787, + "name": "Compound_12787", + "mw": 156.14 + }, + { + "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])O", + "cid": 12788, + "name": "Compound_12788", + "mw": 153.14 + }, + { + "smiles": "C1=NC2=NC(=NC(=C2N1)N)F", + "cid": 12790, + "name": "Compound_12790", + "mw": 153.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)N)N", + "cid": 12791, + "name": "Compound_12791", + "mw": 150.18 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)N", + "cid": 12792, + "name": "Compound_12792", + "mw": 156.1 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(O)O", + "cid": 12793, + "name": "Compound_12793", + "mw": 174.09 + }, + { + "smiles": "CCC1=NC(=NC(=N1)Cl)CC", + "cid": 12795, + "name": "Compound_12795", + "mw": 171.63 + }, + { + "smiles": "C1=CC(=CC(=C1)O)NC(=O)N", + "cid": 12796, + "name": "Compound_12796", + "mw": 152.15 + }, + { + "smiles": "C1[C@@H]([C@H]1OC2=CC=CC=C2)N", + "cid": 12797, + "name": "Compound_12797", + "mw": 149.19 + }, + { + "smiles": "CCC1(COC(=O)NC1=O)CC", + "cid": 12798, + "name": "Compound_12798", + "mw": 171.2 + }, + { + "smiles": "C1CCC2(CC1)C(=O)NC(=O)N2", + "cid": 12799, + "name": "Compound_12799", + "mw": 168.2 + }, + { + "smiles": "CC12CC3CC(C1)CC(C3)(C2)C", + "cid": 12800, + "name": "Compound_12800", + "mw": 164.29 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)OC1=O", + "cid": 12801, + "name": "Compound_12801", + "mw": 162.14 + }, + { + "smiles": "CC(=O)C1=CNC2=CC=CC=C21", + "cid": 12802, + "name": "Compound_12802", + "mw": 159.19 + }, + { + "smiles": "CN(C)C1=CC=CC=C1N(C)C", + "cid": 12803, + "name": "Compound_12803", + "mw": 164.25 + }, + { + "smiles": "C1=CN=CC=C1C2=NN=C(O2)N", + "cid": 12804, + "name": "Compound_12804", + "mw": 162.15 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C(N)N)F", + "cid": 12805, + "name": "Compound_12805", + "mw": 167.19 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(F)(F)F", + "cid": 12806, + "name": "Compound_12806", + "mw": 179.1 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)[N+](=O)[O-]", + "cid": 12807, + "name": "Compound_12807", + "mw": 163.18 + }, + { + "smiles": "CCC1=NC(=NC(=N1)OC)OC", + "cid": 12809, + "name": "Compound_12809", + "mw": 169.18 + }, + { + "smiles": "CCCCCC1CCCC(=O)O1", + "cid": 12810, + "name": "Compound_12810", + "mw": 170.25 + }, + { + "smiles": "CC(=O)CC(=O)NC1=NC=CS1", + "cid": 12811, + "name": "Compound_12811", + "mw": 184.22 + }, + { + "smiles": "C1=CC=C(C=C1)CON=C(N)N", + "cid": 12812, + "name": "Compound_12812", + "mw": 165.2 + }, + { + "smiles": "CCCCCCC1CCC(=O)O1", + "cid": 12813, + "name": "Compound_12813", + "mw": 170.25 + }, + { + "smiles": "C1(=C(C(C(C1(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl", + "cid": 12814, + "name": "Compound_12814", + "mw": 343.68 + }, + { + "smiles": "C1(=C(C(C(C1(F)F)(F)F)(F)F)Cl)Cl", + "cid": 12815, + "name": "Compound_12815", + "mw": 244.95 + }, + { + "smiles": "CN1C(=O)C2(CCCCC2)NC1=O", + "cid": 12816, + "name": "Compound_12816", + "mw": 182.22 + }, + { + "smiles": "CC1CCC2(CC1)C(=O)NC(=O)N2", + "cid": 12817, + "name": "Compound_12817", + "mw": 182.22 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)Br", + "cid": 12818, + "name": "Compound_12818", + "mw": 264.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C=O)O", + "cid": 12819, + "name": "Compound_12819", + "mw": 172.18 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C=C1)OC)O)O", + "cid": 12820, + "name": "Compound_12820", + "mw": 182.17 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)S(=O)(=O)F", + "cid": 12821, + "name": "Compound_12821", + "mw": 202.21 + }, + { + "smiles": "CCOC(=O)NC1C2CC3C1C3C2", + "cid": 12822, + "name": "Compound_12822", + "mw": 181.23 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C#N)C(=O)N", + "cid": 12823, + "name": "Compound_12823", + "mw": 172.19 + }, + { + "smiles": "CC(CC1=CC=CC=C1)OC(=O)N", + "cid": 12825, + "name": "Compound_12825", + "mw": 179.22 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OCCO", + "cid": 12826, + "name": "Compound_12826", + "mw": 181.19 + }, + { + "smiles": "C1=CC=C(C=C1)CCNS(=O)(=O)N", + "cid": 12827, + "name": "Compound_12827", + "mw": 200.26 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)N", + "cid": 12828, + "name": "Compound_12828", + "mw": 182.13 + }, + { + "smiles": "C1(C(SC(C(S1)(F)F)(F)F)(F)F)(F)F", + "cid": 12829, + "name": "Compound_12829", + "mw": 264.16 + }, + { + "smiles": "C1CCC2(CC1)C(=O)N(C(=O)N2)CO", + "cid": 12830, + "name": "Compound_12830", + "mw": 198.22 + }, + { + "smiles": "C1CCC2(C1)C(=O)N(C(=O)N2)CCO", + "cid": 12831, + "name": "Compound_12831", + "mw": 198.22 + }, + { + "smiles": "CC(CC1=CNC2=C1C(=CC=C2)Cl)N", + "cid": 12832, + "name": "Compound_12832", + "mw": 208.69 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)Cl)N", + "cid": 12833, + "name": "Compound_12833", + "mw": 208.69 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)F)N", + "cid": 12834, + "name": "Compound_12834", + "mw": 192.24 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCO", + "cid": 12835, + "name": "Compound_12835", + "mw": 191.23 + }, + { + "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)Cl", + "cid": 12836, + "name": "Compound_12836", + "mw": 264.59 + }, + { + "smiles": "C1CCC(CC1)C(=O)C2=CC=CC=C2", + "cid": 12837, + "name": "Compound_12837", + "mw": 188.27 + }, + { + "smiles": "C1=C(C(=CC(=C1C#N)C#N)C#N)C#N", + "cid": 12838, + "name": "Compound_12838", + "mw": 178.15 + }, + { + "smiles": "CC(CC1=CC=CC=C1Cl)OC(=O)N", + "cid": 12839, + "name": "Compound_12839", + "mw": 213.66 + }, + { + "smiles": "C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]", + "cid": 12840, + "name": "Compound_12840", + "mw": 195.13 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OCCO", + "cid": 12841, + "name": "Compound_12841", + "mw": 194.27 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)O", + "cid": 12842, + "name": "Compound_12842", + "mw": 186.21 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)Cl)OC(=O)N", + "cid": 12843, + "name": "Compound_12843", + "mw": 213.66 + }, + { + "smiles": "CCCCCCCC1CCCC(=O)O1", + "cid": 12844, + "name": "Compound_12844", + "mw": 198.31 + }, + { + "smiles": "C1=CC=C(C=C1)OCCON=C(N)N", + "cid": 12845, + "name": "Compound_12845", + "mw": 195.22 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)C)C)CC", + "cid": 12847, + "name": "Compound_12847", + "mw": 212.25 + }, + { + "smiles": "C=CCN1C(=O)NC(=O)C12CCCCC2", + "cid": 12848, + "name": "Compound_12848", + "mw": 208.26 + }, + { + "smiles": "C1CCC2(CC1)C(=O)NC(=O)N2CCO", + "cid": 12849, + "name": "Compound_12849", + "mw": 212.25 + }, + { + "smiles": "C1CCCC2(CC1)C(=O)N(C(=O)N2)CO", + "cid": 12850, + "name": "Compound_12850", + "mw": 212.25 + }, + { + "smiles": "CCC(CC1=CNC2=C1C(=CC=C2)Cl)N", + "cid": 12851, + "name": "Compound_12851", + "mw": 222.72 + }, + { + "smiles": "C1CCC(C1)N2C=NC3=C(N=CN=C32)N", + "cid": 12852, + "name": "Compound_12852", + "mw": 203.25 + }, + { + "smiles": "CC1=C(C(=NN1C2=CC=CC=C2)C)N=O", + "cid": 12853, + "name": "Compound_12853", + "mw": 201.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O", + "cid": 12854, + "name": "Compound_12854", + "mw": 198.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2", + "cid": 12855, + "name": "Compound_12855", + "mw": 194.24 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)C3=CC=CC=N3", + "cid": 12856, + "name": "Compound_12856", + "mw": 212.28 + }, + { + "smiles": "CC(C1=CC=C(C=C1)F)NNC(=O)OC", + "cid": 12857, + "name": "Compound_12857", + "mw": 212.22 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=CC=CO2", + "cid": 12858, + "name": "Compound_12858", + "mw": 198.22 + }, + { + "smiles": "C1(=NC(=NC(=N1)F)C(F)(F)F)C(F)(F)F", + "cid": 12859, + "name": "Compound_12859", + "mw": 235.06 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C", + "cid": 12860, + "name": "Compound_12860", + "mw": 204.36 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)F)F", + "cid": 12861, + "name": "Compound_12861", + "mw": 208.17 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)F)F", + "cid": 12862, + "name": "Compound_12862", + "mw": 225.22 + }, + { + "smiles": "CC(=O)N1C(=O)NC(=O)C12CCCCCC2", + "cid": 12863, + "name": "Compound_12863", + "mw": 224.26 + }, + { + "smiles": "CC1CCC2(CC1)C(=O)NC(=O)N2C(=O)C", + "cid": 12864, + "name": "Compound_12864", + "mw": 224.26 + }, + { + "smiles": "C=CCN1C(=O)C2(CCCCCC2)NC1=O", + "cid": 12865, + "name": "Compound_12865", + "mw": 222.29 + }, + { + "smiles": "C1CCCC2(CC1)C(=O)N(C(=O)N2)CCO", + "cid": 12866, + "name": "Compound_12866", + "mw": 226.28 + }, + { + "smiles": "CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C", + "cid": 12867, + "name": "Compound_12867", + "mw": 220.31 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)C(=O)Cl)Cl)Cl)C(=O)Cl", + "cid": 12868, + "name": "Compound_12868", + "mw": 340.8 + }, + { + "smiles": "CC1=C(C(=C(C(=N1)Cl)C#N)COC)[N+](=O)[O-]", + "cid": 12869, + "name": "Compound_12869", + "mw": 241.63 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N", + "cid": 12870, + "name": "Compound_12870", + "mw": 231.68 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(F)(F)F)NCC", + "cid": 12871, + "name": "Compound_12871", + "mw": 235.21 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=NNC(=O)N", + "cid": 12872, + "name": "Compound_12872", + "mw": 224.18 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N", + "cid": 12873, + "name": "Compound_12873", + "mw": 211.27 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", + "cid": 12874, + "name": "Compound_12874", + "mw": 211.27 + }, + { + "smiles": "C1=CC(=CC=C1N)SSC2=CC=C(C=C2)N", + "cid": 12875, + "name": "Compound_12875", + "mw": 248.38 + }, + { + "smiles": "C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[N+](=O)([O-])[O-]", + "cid": 12876, + "name": "Compound_12876", + "mw": 343.12 + }, + { + "smiles": "CC1=CC=C(C=C1)CON=C(N)N.[N+](=O)(O)[O-]", + "cid": 12878, + "name": "Compound_12878", + "mw": 242.23 + }, + { + "smiles": "CC1=CC=C(C=C1)CON=C(N)N", + "cid": 12879, + "name": "Compound_12879", + "mw": 179.22 + }, + { + "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)(CC=C)CC=C", + "cid": 12880, + "name": "Compound_12880", + "mw": 236.27 + }, + { + "smiles": "CN1C(=O)N(C(=O)C12CCCCC2)CC3CO3", + "cid": 12881, + "name": "Compound_12881", + "mw": 238.29 + }, + { + "smiles": "C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)C2=O", + "cid": 12884, + "name": "Compound_12884", + "mw": 223.23 + }, + { + "smiles": "C1C2=C(C=CC(=C2)Br)C3=CC(=C(C(=C31)Br)N)Br", + "cid": 12885, + "name": "Compound_12885", + "mw": 417.93 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)F", + "cid": 12886, + "name": "Compound_12886", + "mw": 229.25 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC(=CC=C2)F", + "cid": 12887, + "name": "Compound_12887", + "mw": 229.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3", + "cid": 12888, + "name": "Compound_12888", + "mw": 222.25 + }, + { + "smiles": "C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O", + "cid": 12889, + "name": "Compound_12889", + "mw": 258.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(C(=O)C2=CC=CC=C2)Br", + "cid": 12890, + "name": "Compound_12890", + "mw": 303.15 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CON=C(N)N", + "cid": 12891, + "name": "Compound_12891", + "mw": 241.29 + }, + { + "smiles": "C1COCCN1C(=S)SSC(=S)N2CCOCC2", + "cid": 12892, + "name": "Compound_12892", + "mw": 324.52 + }, + { + "smiles": "C1=CC=C(C=C1)OC(C(=O)O)OC2=CC=CC=C2", + "cid": 12893, + "name": "Compound_12893", + "mw": 244.25 + }, + { + "smiles": "CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C", + "cid": 12894, + "name": "Compound_12894", + "mw": 267.31 + }, + { + "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 12896, + "name": "Compound_12896", + "mw": 242.24 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)C)C)C2=CC=CC=C2", + "cid": 12897, + "name": "Compound_12897", + "mw": 260.29 + }, + { + "smiles": "CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C", + "cid": 12898, + "name": "Compound_12898", + "mw": 347.26 + }, + { + "smiles": "C1=CC2=C(C(=C1)N(CCCl)CCCl)NC(=C2)C(=O)O", + "cid": 12899, + "name": "Compound_12899", + "mw": 301.17 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O", + "cid": 12900, + "name": "Compound_12900", + "mw": 260.2 + }, + { + "smiles": "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 12901, + "name": "Compound_12901", + "mw": 317.33 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", + "cid": 12902, + "name": "Compound_12902", + "mw": 262.44 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)F", + "cid": 12903, + "name": "Compound_12903", + "mw": 258.25 + }, + { + "smiles": "C1=CC2=C(C=C1N(CCCl)CCCl)C=C(N2)C(=O)O", + "cid": 12904, + "name": "Compound_12904", + "mw": 301.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)ON=C(N)N.[N+](=O)(O)[O-]", + "cid": 12906, + "name": "Compound_12906", + "mw": 304.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)ON=C(N)N", + "cid": 12907, + "name": "Compound_12907", + "mw": 241.29 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)[C@H](C(CO)NC(=O)C(Cl)Cl)O", + "cid": 12908, + "name": "Compound_12908", + "mw": 320.17 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 12909, + "name": "Compound_12909", + "mw": 279.37 + }, + { + "smiles": "CCC1=CC(=C(C=C1)F)NC(=O)CCCN(CC)CC", + "cid": 12910, + "name": "Compound_12910", + "mw": 280.39 + }, + { + "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CC(C)N(CC)CC", + "cid": 12911, + "name": "Compound_12911", + "mw": 296.84 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=CC2=O)N=O", + "cid": 12912, + "name": "Compound_12912", + "mw": 269.26 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1N=O)NNC(=O)C2=CC=NC=C2", + "cid": 12913, + "name": "Compound_12913", + "mw": 270.25 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2", + "cid": 12914, + "name": "Compound_12914", + "mw": 269.3 + }, + { + "smiles": "C=CCN1C(=O)C2(CCCCC2)N(C1=O)C3=CC=CC=C3", + "cid": 12915, + "name": "Compound_12915", + "mw": 284.36 + }, + { + "smiles": "CC1=C(C(=C(C#N)C2=CC=C(C=C2)OC)C=CC1=NO)Cl", + "cid": 12917, + "name": "Compound_12917", + "mw": 300.75 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)OC2=C(C=C(C=C2I)CCO)I", + "cid": 12918, + "name": "Compound_12918", + "mw": 510.11 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 12920, + "name": "Compound_12920", + "mw": 279.3 + }, + { + "smiles": "CCCCCCCCC1=C(C1)CCCCCCCC(=O)O", + "cid": 12921, + "name": "Compound_12921", + "mw": 294.48 + }, + { + "smiles": "CC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12922, + "name": "Compound_12922", + "mw": 306.41 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OC)I", + "cid": 12923, + "name": "Compound_12923", + "mw": 641.97 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 12924, + "name": "Compound_12924", + "mw": 301.34 + }, + { + "smiles": "CCC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 12925, + "name": "Compound_12925", + "mw": 293.33 + }, + { + "smiles": "C1CN1CCC(=O)NCCCCCCNC(=O)CCN2CC2", + "cid": 12926, + "name": "Compound_12926", + "mw": 310.44 + }, + { + "smiles": "CC(C1=CC=CC=C1)ON=C(N)N.C1CCC(CC1)NS(=O)(=O)O", + "cid": 12927, + "name": "Compound_12927", + "mw": 358.46 + }, + { + "smiles": "CC(C1=CC=CC=C1)ON=C(N)N", + "cid": 12928, + "name": "Compound_12928", + "mw": 179.22 + }, + { + "smiles": "CC(CC1=CC=CC=C1)ON=C(N)N.C1CCC(CC1)NS(=O)(=O)O", + "cid": 12929, + "name": "Compound_12929", + "mw": 372.49 + }, + { + "smiles": "CC(CC1=CC=CC=C1)ON=C(N)N", + "cid": 12930, + "name": "Compound_12930", + "mw": 193.25 + }, + { + "smiles": "COC1=CC=C(C=C1)N2C(=O)N(C(=O)C23CCCCC3)CCO", + "cid": 12931, + "name": "Compound_12931", + "mw": 318.37 + }, + { + "smiles": "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1", + "cid": 12932, + "name": "Compound_12932", + "mw": 397.52 + }, + { + "smiles": "C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)SN(O)O)Cl", + "cid": 12933, + "name": "Compound_12933", + "mw": 379.89 + }, + { + "smiles": "CCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12935, + "name": "Compound_12935", + "mw": 334.46 + }, + { + "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12936, + "name": "Compound_12936", + "mw": 332.44 + }, + { + "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 12937, + "name": "Compound_12937", + "mw": 320.35 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 12938, + "name": "Compound_12938", + "mw": 336.35 + }, + { + "smiles": "CCC(C)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12939, + "name": "Compound_12939", + "mw": 348.49 + }, + { + "smiles": "CC(C)CC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12940, + "name": "Compound_12940", + "mw": 348.49 + }, + { + "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12941, + "name": "Compound_12941", + "mw": 348.49 + }, + { + "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 12942, + "name": "Compound_12942", + "mw": 336.39 + }, + { + "smiles": "CCCCC[C@@H](C=CC1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O", + "cid": 12943, + "name": "Compound_12943", + "mw": 354.49 + }, + { + "smiles": "CCCC(C)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 12944, + "name": "Compound_12944", + "mw": 362.51 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CN1C(=O)CCC1=O)C[Hg].O", + "cid": 12945, + "name": "Compound_12945", + "mw": 568.96 + }, + { + "smiles": "COC(CN1C(=O)CCC1=O)C[Hg]", + "cid": 12946, + "name": "Compound_12946", + "mw": 370.78 + }, + { + "smiles": "CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO.OS(=O)(=O)O", + "cid": 12947, + "name": "Compound_12947", + "mw": 433.96 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O", + "cid": 12948, + "name": "Compound_12948", + "mw": 422.5 + }, + { + "smiles": "C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C4=CC=CC=C4", + "cid": 12949, + "name": "Compound_12949", + "mw": 368.48 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31", + "cid": 12951, + "name": "Compound_12951", + "mw": 311.45 + }, + { + "smiles": "CC(C(=O)O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", + "cid": 12952, + "name": "Compound_12952", + "mw": 414.5 + }, + { + "smiles": "C[C@@]12[C@H](CC[C@@]1(C3CC[C@@]4(C[C@H](CC[C@@]4(C3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5", + "cid": 12953, + "name": "Compound_12953", + "mw": 420.5 + }, + { + "smiles": "C[Sn](C)(Cl)Cl", + "cid": 12955, + "name": "Compound_12955", + "mw": 219.69 + }, + { + "smiles": "CC(C)(C)CCl", + "cid": 12956, + "name": "Compound_12956", + "mw": 106.6 + }, + { + "smiles": "CC(C)(C)C(=O)N", + "cid": 12957, + "name": "Compound_12957", + "mw": 101.15 + }, + { + "smiles": "COP(=O)(C)OC", + "cid": 12958, + "name": "Compound_12958", + "mw": 124.08 + }, + { + "smiles": "COP(=S)(OC)S", + "cid": 12959, + "name": "Compound_12959", + "mw": 158.18 + }, + { + "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC", + "cid": 12960, + "name": "Compound_12960", + "mw": 506.26 + }, + { + "smiles": "C(C(=O)N)S", + "cid": 12961, + "name": "Compound_12961", + "mw": 91.13 + }, + { + "smiles": "CN(C=O)N", + "cid": 12962, + "name": "Compound_12962", + "mw": 74.08 + }, + { + "smiles": "C(=C(Cl)Br)(F)F", + "cid": 12963, + "name": "Compound_12963", + "mw": 177.37 + }, + { + "smiles": "CC(C=C)C(=O)C", + "cid": 12964, + "name": "Compound_12964", + "mw": 98.14 + }, + { + "smiles": "CCC(=O)N(C)C", + "cid": 12965, + "name": "Compound_12965", + "mw": 101.15 + }, + { + "smiles": "CCOC(=O)C(C(C)C)C(=O)OCC", + "cid": 12966, + "name": "Compound_12966", + "mw": 202.25 + }, + { + "smiles": "CCN(C(=O)N)N=O", + "cid": 12967, + "name": "Compound_12967", + "mw": 117.11 + }, + { + "smiles": "CCCN(CCC)C(=O)SCC", + "cid": 12968, + "name": "Compound_12968", + "mw": 189.32 + }, + { + "smiles": "CCC(C)C=C", + "cid": 12969, + "name": "Compound_12969", + "mw": 84.16 + }, + { + "smiles": "CCC(=C)CC", + "cid": 12970, + "name": "Compound_12970", + "mw": 84.16 + }, + { + "smiles": "C=CC(CCl)Cl", + "cid": 12971, + "name": "Compound_12971", + "mw": 125.0 + }, + { + "smiles": "CCCCCCCCC(C(=O)O)C(=O)O", + "cid": 12972, + "name": "Compound_12972", + "mw": 216.28 + }, + { + "smiles": "CCCC(=O)N(C)C", + "cid": 12973, + "name": "Compound_12973", + "mw": 115.18 + }, + { + "smiles": "CC(=C)C(=O)OC(=O)C(=C)C", + "cid": 12974, + "name": "Compound_12974", + "mw": 154.16 + }, + { + "smiles": "CCCCN(CCCC)C=O", + "cid": 12975, + "name": "Compound_12975", + "mw": 157.26 + }, + { + "smiles": "COC(=O)NC(=O)N", + "cid": 12976, + "name": "Compound_12976", + "mw": 118.09 + }, + { + "smiles": "CCOP(O)OCC", + "cid": 12977, + "name": "Compound_12977", + "mw": 138.1 + }, + { + "smiles": "CCCCCCCCC(=O)OOC(=O)CCCCCCCC", + "cid": 12978, + "name": "Compound_12978", + "mw": 314.47 + }, + { + "smiles": "CCCCCCCC(=O)OOC(=O)CCCCCCC", + "cid": 12979, + "name": "Compound_12979", + "mw": 286.41 + }, + { + "smiles": "COC(=O)C#CC(=O)OC", + "cid": 12980, + "name": "Compound_12980", + "mw": 142.11 + }, + { + "smiles": "CCCCCC(C)OO", + "cid": 12981, + "name": "Compound_12981", + "mw": 132.2 + }, + { + "smiles": "C(CBr)F", + "cid": 12982, + "name": "Compound_12982", + "mw": 126.96 + }, + { + "smiles": "C(CCl)F", + "cid": 12983, + "name": "Compound_12983", + "mw": 82.5 + }, + { + "smiles": "CC(C)(C)CC=C", + "cid": 12984, + "name": "Compound_12984", + "mw": 98.19 + }, + { + "smiles": "CC(=O)NC(C)(C)C", + "cid": 12985, + "name": "Compound_12985", + "mw": 115.18 + }, + { + "smiles": "CCCC(=C)C", + "cid": 12986, + "name": "Compound_12986", + "mw": 84.16 + }, + { + "smiles": "CC(=C)CC=C", + "cid": 12987, + "name": "Compound_12987", + "mw": 82.15 + }, + { + "smiles": "CC(=C)CCO", + "cid": 12988, + "name": "Compound_12988", + "mw": 86.13 + }, + { + "smiles": "CCOCCC(=O)OCC", + "cid": 12989, + "name": "Compound_12989", + "mw": 146.19 + }, + { + "smiles": "CCC=CC(=O)C", + "cid": 12990, + "name": "Compound_12990", + "mw": 98.14 + }, + { + "smiles": "CC#CCO", + "cid": 12991, + "name": "Compound_12991", + "mw": 70.09 + }, + { + "smiles": "CC(=CC=C(C)C)C", + "cid": 12992, + "name": "Compound_12992", + "mw": 110.2 + }, + { + "smiles": "CCC=CC=O", + "cid": 12993, + "name": "Compound_12993", + "mw": 84.12 + }, + { + "smiles": "C(=CC#N)C#N", + "cid": 12994, + "name": "Compound_12994", + "mw": 78.07 + }, + { + "smiles": "C=COCCO", + "cid": 12995, + "name": "Compound_12995", + "mw": 88.11 + }, + { + "smiles": "CCCCCCCCC#C", + "cid": 12997, + "name": "Compound_12997", + "mw": 138.25 + }, + { + "smiles": "C=COCCOCCOC=C", + "cid": 12998, + "name": "Compound_12998", + "mw": 158.2 + }, + { + "smiles": "CCCCCCCCCCOC=C", + "cid": 12999, + "name": "Compound_12999", + "mw": 184.32 + }, + { + "smiles": "CCCCCCCCCCCCCBr", + "cid": 13000, + "name": "Compound_13000", + "mw": 263.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC#C", + "cid": 13001, + "name": "Compound_13001", + "mw": 278.52 + }, + { + "smiles": "C1C(O1)C=O", + "cid": 13002, + "name": "Compound_13002", + "mw": 72.06 + }, + { + "smiles": "CC1CCCN1", + "cid": 13003, + "name": "Compound_13003", + "mw": 85.15 + }, + { + "smiles": "CC(=O)C1CC1", + "cid": 13004, + "name": "Compound_13004", + "mw": 84.12 + }, + { + "smiles": "CC1C(=O)CCC1=O", + "cid": 13005, + "name": "Compound_13005", + "mw": 112.13 + }, + { + "smiles": "C1CCC(=O)C(=O)C1", + "cid": 13006, + "name": "Compound_13006", + "mw": 112.13 + }, + { + "smiles": "CCN1CCCCC1", + "cid": 13007, + "name": "Compound_13007", + "mw": 113.2 + }, + { + "smiles": "CC1(CCOCO1)C", + "cid": 13008, + "name": "Compound_13008", + "mw": 116.16 + }, + { + "smiles": "CC1CCOC(O1)C", + "cid": 13009, + "name": "Compound_13009", + "mw": 116.16 + }, + { + "smiles": "CC1=C(C(=O)OC1=O)C", + "cid": 13010, + "name": "Compound_13010", + "mw": 126.11 + }, + { + "smiles": "COC1=CC=CC=C1Cl", + "cid": 13011, + "name": "Compound_13011", + "mw": 142.58 + }, + { + "smiles": "C1CCC(C(=O)CC1)Cl", + "cid": 13012, + "name": "Compound_13012", + "mw": 146.62 + }, + { + "smiles": "CCCOC(=O)N1CC1", + "cid": 13013, + "name": "Compound_13013", + "mw": 129.16 + }, + { + "smiles": "C[SiH](C)C1=CC=CC=C1", + "cid": 13014, + "name": "Compound_13014", + "mw": 136.27 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C#N", + "cid": 13015, + "name": "Compound_13015", + "mw": 137.57 + }, + { + "smiles": "CSCC1=CC=CC=C1", + "cid": 13016, + "name": "Compound_13016", + "mw": 138.23 + }, + { + "smiles": "C1CCC(CC1)NC=O", + "cid": 13017, + "name": "Compound_13017", + "mw": 127.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C#C", + "cid": 13018, + "name": "Compound_13018", + "mw": 116.16 + }, + { + "smiles": "C1=CC(=CC=C1C#N)O", + "cid": 13019, + "name": "Compound_13019", + "mw": 119.12 + }, + { + "smiles": "C1CC(OC1)CCCO", + "cid": 13020, + "name": "Compound_13020", + "mw": 130.19 + }, + { + "smiles": "CC1=CC(=NC(=N1)N)C", + "cid": 13021, + "name": "Compound_13021", + "mw": 123.16 + }, + { + "smiles": "CC1CCC2=CC=CC=C12", + "cid": 13023, + "name": "Compound_13023", + "mw": 132.21 + }, + { + "smiles": "CC1C=CC2=CC=CC=C12", + "cid": 13024, + "name": "Compound_13024", + "mw": 130.19 + }, + { + "smiles": "CC1=CCC2=CC=CC=C12", + "cid": 13025, + "name": "Compound_13025", + "mw": 130.19 + }, + { + "smiles": "CC1=CC(=CC(=C1O)O)O", + "cid": 13026, + "name": "Compound_13026", + "mw": 140.14 + }, + { + "smiles": "CN1C=CC(=O)C(=C1)C#N", + "cid": 13027, + "name": "Compound_13027", + "mw": 134.14 + }, + { + "smiles": "C=CC(=O)C1=CC=CC=C1", + "cid": 13028, + "name": "Compound_13028", + "mw": 132.16 + }, + { + "smiles": "C[Si](C)(C1=CC=CC=C1)Cl", + "cid": 13029, + "name": "Compound_13029", + "mw": 170.71 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C", + "cid": 13030, + "name": "Compound_13030", + "mw": 132.21 + }, + { + "smiles": "CC(=O)CC1=CCCCC1", + "cid": 13031, + "name": "Compound_13031", + "mw": 138.21 + }, + { + "smiles": "CC(C)NC1=CC=CC=C1", + "cid": 13032, + "name": "Compound_13032", + "mw": 135.21 + }, + { + "smiles": "C=CCCC1=CC=CC=C1", + "cid": 13033, + "name": "Compound_13033", + "mw": 132.21 + }, + { + "smiles": "CCC1=CC=C(C=C1)CO", + "cid": 13034, + "name": "Compound_13034", + "mw": 136.19 + }, + { + "smiles": "CC1(CCCC(N1)(C)C)C", + "cid": 13035, + "name": "Compound_13035", + "mw": 141.26 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C=C)C", + "cid": 13036, + "name": "Compound_13036", + "mw": 146.23 + }, + { + "smiles": "C=COC(=O)C1=CC=CC=C1", + "cid": 13037, + "name": "Compound_13037", + "mw": 148.16 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(Cl)Cl", + "cid": 13038, + "name": "Compound_13038", + "mw": 210.98 + }, + { + "smiles": "C1=CC(=CC(=C1)F)NC(=O)N", + "cid": 13039, + "name": "Compound_13039", + "mw": 154.14 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)N", + "cid": 13040, + "name": "Compound_13040", + "mw": 183.08 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)O", + "cid": 13041, + "name": "Compound_13041", + "mw": 184.06 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)S)F)F)F", + "cid": 13042, + "name": "Compound_13042", + "mw": 200.13 + }, + { + "smiles": "C1CCC(=CC1)C2=CC=CC=C2", + "cid": 13043, + "name": "Compound_13043", + "mw": 158.24 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])CBr)O", + "cid": 13044, + "name": "Compound_13044", + "mw": 232.03 + }, + { + "smiles": "C1CN1C(C(F)(F)F)(C(F)(F)F)O", + "cid": 13045, + "name": "Compound_13045", + "mw": 209.09 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)S(=O)(=O)Cl)C", + "cid": 13046, + "name": "Compound_13046", + "mw": 218.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CCO", + "cid": 13047, + "name": "Compound_13047", + "mw": 172.23 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)N)O)[NH2+]C.[Cl-]", + "cid": 13048, + "name": "Compound_13048", + "mw": 216.71 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)N)O)NC", + "cid": 13049, + "name": "Compound_13049", + "mw": 180.25 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)O", + "cid": 13050, + "name": "Compound_13050", + "mw": 180.2 + }, + { + "smiles": "CCCCC=C1C(=C(C(=O)O1)C)C", + "cid": 13051, + "name": "Compound_13051", + "mw": 180.25 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CC(C(=O)O)N", + "cid": 13052, + "name": "Compound_13052", + "mw": 181.19 + }, + { + "smiles": "CC(=CC1=CC=C(C=C1)F)[N+](=O)[O-]", + "cid": 13053, + "name": "Compound_13053", + "mw": 181.17 + }, + { + "smiles": "C1=CC(C(C(C1(F)F)(F)F)(F)F)(F)F", + "cid": 13054, + "name": "Compound_13054", + "mw": 226.07 + }, + { + "smiles": "CC1CCC2(CC1)CC[N+](CC2)(C)C.[I-]", + "cid": 13055, + "name": "Compound_13055", + "mw": 323.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])N", + "cid": 13057, + "name": "Compound_13057", + "mw": 188.19 + }, + { + "smiles": "C1CC2=CC=CC=C2C3=CC=CC=C31", + "cid": 13058, + "name": "Compound_13058", + "mw": 180.25 + }, + { + "smiles": "CC(C[NH3+])C1=CNC2=C1C=C(C=C2)F.[Cl-]", + "cid": 13059, + "name": "Compound_13059", + "mw": 228.7 + }, + { + "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)F", + "cid": 13060, + "name": "Compound_13060", + "mw": 192.24 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2Br", + "cid": 13061, + "name": "Compound_13061", + "mw": 247.13 + }, + { + "smiles": "C1CN1C(=O)NC=CNC(=O)N2CC2", + "cid": 13062, + "name": "Compound_13062", + "mw": 196.21 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)F)NC(C)C", + "cid": 13063, + "name": "Compound_13063", + "mw": 199.23 + }, + { + "smiles": "C1CCC(=O)OCCCCOC(=O)C1", + "cid": 13064, + "name": "Compound_13064", + "mw": 200.23 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 13065, + "name": "Compound_13065", + "mw": 196.29 + }, + { + "smiles": "CCCCOS(=O)(=O)C1=CC=C(C=C1)C", + "cid": 13066, + "name": "Compound_13066", + "mw": 228.31 + }, + { + "smiles": "CCOC(=O)CC1=CNC2=CC=CC=C21", + "cid": 13067, + "name": "Compound_13067", + "mw": 203.24 + }, + { + "smiles": "CC1=C2C=CC=CC2=CC3=CC=CC=C13", + "cid": 13068, + "name": "Compound_13068", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2N", + "cid": 13069, + "name": "Compound_13069", + "mw": 193.25 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 13070, + "name": "Compound_13070", + "mw": 194.28 + }, + { + "smiles": "COC1=CC=C(C=C1)NC2CCCCC2", + "cid": 13071, + "name": "Compound_13071", + "mw": 205.3 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC=C1)OC(=O)NC", + "cid": 13072, + "name": "Compound_13072", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C(C=C1)C[Hg]CC2=CC=CC=C2", + "cid": 13073, + "name": "Compound_13073", + "mw": 382.86 + }, + { + "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC=C)CC=C", + "cid": 13074, + "name": "Compound_13074", + "mw": 222.24 + }, + { + "smiles": "CCO[Si](C1=CC=CC=C1)(OCC)OCC", + "cid": 13075, + "name": "Compound_13075", + "mw": 240.37 + }, + { + "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)C", + "cid": 13076, + "name": "Compound_13076", + "mw": 206.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CCCC(=O)O", + "cid": 13077, + "name": "Compound_13077", + "mw": 214.26 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)Cl)Cl", + "cid": 13078, + "name": "Compound_13078", + "mw": 271.57 + }, + { + "smiles": "C1=CC=C(C(=C1)NNC2=CC(=CC=C2)Cl)Cl", + "cid": 13079, + "name": "Compound_13079", + "mw": 253.13 + }, + { + "smiles": "C1CCN(C1)CCOCC(C2=CC=CC=C2)O", + "cid": 13080, + "name": "Compound_13080", + "mw": 235.33 + }, + { + "smiles": "CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl", + "cid": 13081, + "name": "Compound_13081", + "mw": 342.88 + }, + { + "smiles": "C=CCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2", + "cid": 13082, + "name": "Compound_13082", + "mw": 244.25 + }, + { + "smiles": "C1CC2=C(C=C(C=C2)Cl)C(=O)C1C3=CN=CC=C3", + "cid": 13083, + "name": "Compound_13083", + "mw": 257.72 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O", + "cid": 13084, + "name": "Compound_13084", + "mw": 242.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CC=C2", + "cid": 13085, + "name": "Compound_13085", + "mw": 240.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N", + "cid": 13086, + "name": "Compound_13086", + "mw": 240.31 + }, + { + "smiles": "CCC1=CC(=C(C=C1)F)NC(=O)CN(CC)CC", + "cid": 13087, + "name": "Compound_13087", + "mw": 252.33 + }, + { + "smiles": "CCOC(=O)N(C)N=CC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 13088, + "name": "Compound_13088", + "mw": 251.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 13089, + "name": "Compound_13089", + "mw": 354.49 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)[N+](=O)[O-])C=C2", + "cid": 13090, + "name": "Compound_13090", + "mw": 247.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 13091, + "name": "Compound_13091", + "mw": 242.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)N", + "cid": 13092, + "name": "Compound_13092", + "mw": 243.31 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)CC(COC(=O)N)O", + "cid": 13095, + "name": "Compound_13095", + "mw": 263.21 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OCC(Cl)(Cl)Cl", + "cid": 13096, + "name": "Compound_13096", + "mw": 326.56 + }, + { + "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 13097, + "name": "Compound_13097", + "mw": 278.29 + }, + { + "smiles": "C1(SC(S1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F", + "cid": 13098, + "name": "Compound_13098", + "mw": 364.18 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC", + "cid": 13099, + "name": "Compound_13099", + "mw": 270.28 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C", + "cid": 13100, + "name": "Compound_13100", + "mw": 266.34 + }, + { + "smiles": "CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 13101, + "name": "Compound_13101", + "mw": 268.4 + }, + { + "smiles": "CCCCCCCCCCCC[NH+]1CCC2(C1)CCCCC2.[Cl-]", + "cid": 13103, + "name": "Compound_13103", + "mw": 344.03 + }, + { + "smiles": "CCCCCCCCCCCCN1CCC2(C1)CCCCC2", + "cid": 13104, + "name": "Compound_13104", + "mw": 307.57 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C4=CC=CC=C4C=C3)N)N", + "cid": 13105, + "name": "Compound_13105", + "mw": 284.36 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2F)Br)C3=CC=CC=C3", + "cid": 13106, + "name": "Compound_13106", + "mw": 353.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)Cl)Br)C3=CC=CC=C3", + "cid": 13107, + "name": "Compound_13107", + "mw": 369.69 + }, + { + "smiles": "CC[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34)CC)O", + "cid": 13108, + "name": "Compound_13108", + "mw": 316.49 + }, + { + "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34", + "cid": 13109, + "name": "Compound_13109", + "mw": 312.45 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1(CCC2(C1)CCCCC2)C.[I-]", + "cid": 13110, + "name": "Compound_13110", + "mw": 449.51 + }, + { + "smiles": "COP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13112, + "name": "Compound_13112", + "mw": 354.21 + }, + { + "smiles": "CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 13113, + "name": "Compound_13113", + "mw": 360.91 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)N", + "cid": 13116, + "name": "Compound_13116", + "mw": 348.36 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC(=CC=C2)C(F)(F)F)Br)C3=CC=CC=C3", + "cid": 13117, + "name": "Compound_13117", + "mw": 403.24 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 13118, + "name": "Compound_13118", + "mw": 360.29 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O", + "cid": 13119, + "name": "Compound_13119", + "mw": 746.93 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)C([C@@H]3CC4CCN3CC4C=C)O", + "cid": 13120, + "name": "Compound_13120", + "mw": 324.42 + }, + { + "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 13121, + "name": "Compound_13121", + "mw": 410.67 + }, + { + "smiles": "CC(=O)NCC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3", + "cid": 13122, + "name": "Compound_13122", + "mw": 396.51 + }, + { + "smiles": "C[NH+](C)CCOCCOC(C1=CC=CC=C1)C2=CC=CC=C2C(F)(F)F.C(=O)(C(=O)[O-])O", + "cid": 13123, + "name": "Compound_13123", + "mw": 457.45 + }, + { + "smiles": "CN(C)CCOCCOC(C1=CC=CC=C1)C2=CC=CC=C2C(F)(F)F", + "cid": 13124, + "name": "Compound_13124", + "mw": 367.41 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C", + "cid": 13125, + "name": "Compound_13125", + "mw": 416.56 + }, + { + "smiles": "CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C", + "cid": 13126, + "name": "Compound_13126", + "mw": 414.59 + }, + { + "smiles": "C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Mg+2]", + "cid": 13127, + "name": "Compound_13127", + "mw": 298.28 + }, + { + "smiles": "CC(C)(CN)N", + "cid": 13128, + "name": "Compound_13128", + "mw": 88.15 + }, + { + "smiles": "C(C(F)(F)F)F", + "cid": 13129, + "name": "Compound_13129", + "mw": 102.03 + }, + { + "smiles": "COP(=O)(O)O", + "cid": 13130, + "name": "Compound_13130", + "mw": 112.02 + }, + { + "smiles": "CC(C(Cl)(Cl)Cl)Cl", + "cid": 13131, + "name": "Compound_13131", + "mw": 181.88 + }, + { + "smiles": "C(C(F)(Cl)Cl)(F)F", + "cid": 13132, + "name": "Compound_13132", + "mw": 152.93 + }, + { + "smiles": "C(C(C#N)(Cl)Cl)Cl", + "cid": 13133, + "name": "Compound_13133", + "mw": 158.41 + }, + { + "smiles": "COP(=O)(O)OC", + "cid": 13134, + "name": "Compound_13134", + "mw": 126.05 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]", + "cid": 13135, + "name": "Compound_13135", + "mw": 398.08 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]", + "cid": 13136, + "name": "Compound_13136", + "mw": 498.43 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Sr+2]", + "cid": 13137, + "name": "Compound_13137", + "mw": 277.73 + }, + { + "smiles": "CCCCP(=O)(CCCC)CCCC", + "cid": 13138, + "name": "Compound_13138", + "mw": 218.32 + }, + { + "smiles": "CCOP(=O)(OCC)Cl", + "cid": 13139, + "name": "Compound_13139", + "mw": 172.55 + }, + { + "smiles": "C=CC(=O)Cl", + "cid": 13140, + "name": "Compound_13140", + "mw": 90.51 + }, + { + "smiles": "C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]", + "cid": 13141, + "name": "Compound_13141", + "mw": 222.3 + }, + { + "smiles": "CC(C(=O)C)Br", + "cid": 13142, + "name": "Compound_13142", + "mw": 151.0 + }, + { + "smiles": "CC(=C)C(=O)C", + "cid": 13143, + "name": "Compound_13143", + "mw": 84.12 + }, + { + "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]", + "cid": 13144, + "name": "Compound_13144", + "mw": 218.22 + }, + { + "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Cu+2]", + "cid": 13145, + "name": "Compound_13145", + "mw": 241.69 + }, + { + "smiles": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Hg+2]", + "cid": 13146, + "name": "Compound_13146", + "mw": 378.73 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[Cr+2]", + "cid": 13147, + "name": "Compound_13147", + "mw": 140.01 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[Cu+2]", + "cid": 13148, + "name": "Compound_13148", + "mw": 151.56 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[Sn+2]", + "cid": 13149, + "name": "Compound_13149", + "mw": 206.73 + }, + { + "smiles": "CC(C)(C)C(=O)C(=O)O", + "cid": 13150, + "name": "Compound_13150", + "mw": 130.14 + }, + { + "smiles": "CC(C(C(Cl)(Cl)Cl)O)N", + "cid": 13151, + "name": "Compound_13151", + "mw": 192.47 + }, + { + "smiles": "CC(C)(C)C(=O)C(C)(C)C", + "cid": 13152, + "name": "Compound_13152", + "mw": 142.24 + }, + { + "smiles": "C(=C(Cl)Cl)(C(=O)Cl)Cl", + "cid": 13153, + "name": "Compound_13153", + "mw": 193.84 + }, + { + "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Al+3].[Al+3]", + "cid": 13154, + "name": "Compound_13154", + "mw": 498.17 + }, + { + "smiles": "[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Cu+2]", + "cid": 13155, + "name": "Compound_13155", + "mw": 211.62 + }, + { + "smiles": "CCC(=O)CBr", + "cid": 13156, + "name": "Compound_13156", + "mw": 151.0 + }, + { + "smiles": "CCCN(C(=O)N)N=O", + "cid": 13157, + "name": "Compound_13157", + "mw": 131.13 + }, + { + "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Pb+2]", + "cid": 13158, + "name": "Compound_13158", + "mw": 339.27 + }, + { + "smiles": "CCC(=CC)CC", + "cid": 13159, + "name": "Compound_13159", + "mw": 98.19 + }, + { + "smiles": "C=NNC(CCC(=O)O)C(=O)O", + "cid": 13160, + "name": "Compound_13160", + "mw": 174.16 + }, + { + "smiles": "CCCCCCCC(=O)CCCCCCC", + "cid": 13162, + "name": "Compound_13162", + "mw": 226.4 + }, + { + "smiles": "CCOC(=O)CCCC(=O)OCC", + "cid": 13163, + "name": "Compound_13163", + "mw": 188.22 + }, + { + "smiles": "CCCCCCCC(=O)OC=C", + "cid": 13164, + "name": "Compound_13164", + "mw": 170.25 + }, + { + "smiles": "C=CC(=O)OCCO", + "cid": 13165, + "name": "Compound_13165", + "mw": 116.12 + }, + { + "smiles": "CCCCCC(C#C)O", + "cid": 13166, + "name": "Compound_13166", + "mw": 126.2 + }, + { + "smiles": "C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2]", + "cid": 13167, + "name": "Compound_13167", + "mw": 214.23 + }, + { + "smiles": "CN(CC(F)(F)F)N=O", + "cid": 13168, + "name": "Compound_13168", + "mw": 142.08 + }, + { + "smiles": "CC(C)[NH2+]C(C)C.[Cl-]", + "cid": 13169, + "name": "Compound_13169", + "mw": 137.65 + }, + { + "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]", + "cid": 13170, + "name": "Compound_13170", + "mw": 460.13 + }, + { + "smiles": "C(CO)C(CCO)OP(=O)(O)O", + "cid": 13171, + "name": "Compound_13171", + "mw": 200.13 + }, + { + "smiles": "CCOC(=O)C(C)NC(=O)C=[N+]=[N-]", + "cid": 13172, + "name": "Compound_13172", + "mw": 185.18 + }, + { + "smiles": "CCCC(=O)OC(C)CC", + "cid": 13174, + "name": "Compound_13174", + "mw": 144.21 + }, + { + "smiles": "CCCCCC(=O)CCCC", + "cid": 13175, + "name": "Compound_13175", + "mw": 156.27 + }, + { + "smiles": "CC(=C)C#CC=C", + "cid": 13176, + "name": "Compound_13176", + "mw": 92.14 + }, + { + "smiles": "CC(=O)C=CC(=O)C", + "cid": 13177, + "name": "Compound_13177", + "mw": 112.13 + }, + { + "smiles": "C(C(=O)NN)NC(=O)C=[N+]=[N-]", + "cid": 13178, + "name": "Compound_13178", + "mw": 157.13 + }, + { + "smiles": "C(C=CCBr)Br", + "cid": 13180, + "name": "Compound_13180", + "mw": 213.9 + }, + { + "smiles": "C=CCCCO", + "cid": 13181, + "name": "Compound_13181", + "mw": 86.13 + }, + { + "smiles": "C(C#CCCl)Cl", + "cid": 13182, + "name": "Compound_13182", + "mw": 122.98 + }, + { + "smiles": "CCN=NCC", + "cid": 13183, + "name": "Compound_13183", + "mw": 86.14 + }, + { + "smiles": "CCCCCCC(Cl)Cl", + "cid": 13184, + "name": "Compound_13184", + "mw": 169.09 + }, + { + "smiles": "C(CCCCCCC(=O)O)CCCCCC(=O)O", + "cid": 13185, + "name": "Compound_13185", + "mw": 258.36 + }, + { + "smiles": "C(CCl)[NH2+]CCCl.[Cl-]", + "cid": 13186, + "name": "Compound_13186", + "mw": 178.49 + }, + { + "smiles": "CCCCCCCC(=O)C", + "cid": 13187, + "name": "Compound_13187", + "mw": 142.24 + }, + { + "smiles": "C(CCCCl)CCC(=O)O", + "cid": 13188, + "name": "Compound_13188", + "mw": 164.63 + }, + { + "smiles": "CCCCCCCCC(Cl)Cl", + "cid": 13189, + "name": "Compound_13189", + "mw": 197.15 + }, + { + "smiles": "CCCCCCCCCC=C", + "cid": 13190, + "name": "Compound_13190", + "mw": 154.3 + }, + { + "smiles": "C(CCCCCl)CCCCCl", + "cid": 13191, + "name": "Compound_13191", + "mw": 197.15 + }, + { + "smiles": "C(CCCN=C=O)CCN=C=O", + "cid": 13192, + "name": "Compound_13192", + "mw": 168.2 + }, + { + "smiles": "CCCCCCCCCCCCCCl", + "cid": 13193, + "name": "Compound_13193", + "mw": 218.81 + }, + { + "smiles": "CC1=CN=CN1", + "cid": 13195, + "name": "Compound_13195", + "mw": 82.11 + }, + { + "smiles": "C1CSC(=S)S1", + "cid": 13196, + "name": "Compound_13196", + "mw": 136.27 + }, + { + "smiles": "C[C@@H]1CCCC1C", + "cid": 13197, + "name": "Compound_13197", + "mw": 98.19 + }, + { + "smiles": "C1CC=CC(C1)O", + "cid": 13198, + "name": "Compound_13198", + "mw": 98.14 + }, + { + "smiles": "C1CCC(CC1)P", + "cid": 13199, + "name": "Compound_13199", + "mw": 116.14 + }, + { + "smiles": "C1=CC2C=CC1C2O", + "cid": 13200, + "name": "Compound_13200", + "mw": 108.14 + }, + { + "smiles": "CC(C)C1OCCO1", + "cid": 13201, + "name": "Compound_13201", + "mw": 116.16 + }, + { + "smiles": "C1CCC(C(C1)Cl)Cl", + "cid": 13202, + "name": "Compound_13202", + "mw": 153.05 + }, + { + "smiles": "C1CCC(=O)C(C1)Cl", + "cid": 13203, + "name": "Compound_13203", + "mw": 132.59 + }, + { + "smiles": "CC1CCCC(=O)O1", + "cid": 13204, + "name": "Compound_13204", + "mw": 114.14 + }, + { + "smiles": "CC1=C(C=CC=C1N)N", + "cid": 13205, + "name": "Compound_13205", + "mw": 122.17 + }, + { + "smiles": "CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 13206, + "name": "Compound_13206", + "mw": 127.1 + }, + { + "smiles": "CC(=O)C1CCCCC1", + "cid": 13207, + "name": "Compound_13207", + "mw": 126.2 + }, + { + "smiles": "CC1=NC(=NC(=N1)C)C", + "cid": 13208, + "name": "Compound_13208", + "mw": 123.16 + }, + { + "smiles": "C1(=NC(=NC(=N1)F)N)N", + "cid": 13209, + "name": "Compound_13209", + "mw": 129.1 + }, + { + "smiles": "CCC12COP(OC1)OC2", + "cid": 13210, + "name": "Compound_13210", + "mw": 162.12 + }, + { + "smiles": "CC1=C2CCCC2=CC=C1", + "cid": 13211, + "name": "Compound_13211", + "mw": 132.21 + }, + { + "smiles": "CC1CC2=CC=CC=C2C1", + "cid": 13213, + "name": "Compound_13213", + "mw": 132.21 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[O-].[Na+]", + "cid": 13214, + "name": "Compound_13214", + "mw": 161.09 + }, + { + "smiles": "C1CCC2CC(CCC2C1)O", + "cid": 13216, + "name": "Compound_13216", + "mw": 154.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=CO2", + "cid": 13217, + "name": "Compound_13217", + "mw": 146.15 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)N)I", + "cid": 13218, + "name": "Compound_13218", + "mw": 283.09 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 13219, + "name": "Compound_13219", + "mw": 158.07 + }, + { + "smiles": "CC1(CC(=O)CC(N1)(C)C)C", + "cid": 13220, + "name": "Compound_13220", + "mw": 155.24 + }, + { + "smiles": "CC1(C2CCC(C2)C1(C)NC)C.Cl", + "cid": 13221, + "name": "Compound_13221", + "mw": 203.76 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)C(=O)O", + "cid": 13222, + "name": "Compound_13222", + "mw": 164.2 + }, + { + "smiles": "C1C2C=CC1C3C2C(=O)OC3=O", + "cid": 13223, + "name": "Compound_13223", + "mw": 164.16 + }, + { + "smiles": "CC1=NC2=C(C=CC=C2O)C=C1", + "cid": 13224, + "name": "Compound_13224", + "mw": 159.19 + }, + { + "smiles": "CN1C(=O)N(C(=O)N(C1=O)C)C", + "cid": 13225, + "name": "Compound_13225", + "mw": 171.16 + }, + { + "smiles": "CN(C)C(C#N)C1=CC=CC=C1", + "cid": 13227, + "name": "Compound_13227", + "mw": 160.22 + }, + { + "smiles": "CCN(CCBr)C1=CC=CC=C1", + "cid": 13228, + "name": "Compound_13228", + "mw": 228.13 + }, + { + "smiles": "C1CCC(CC1)C2=CC=CC=C2", + "cid": 13229, + "name": "Compound_13229", + "mw": 160.26 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"smiles": "C1CCC(CC1)PC2CCCCC2", + "cid": 13239, + "name": "Compound_13239", + "mw": 198.29 + }, + { + "smiles": "CN(C(=N)N)OCC1=CC=CC=C1.Cl", + "cid": 13240, + "name": "Compound_13240", + "mw": 215.68 + }, + { + "smiles": "CN(C(=N)N)OCC1=CC=CC=C1", + "cid": 13241, + "name": "Compound_13241", + "mw": 179.22 + }, + { + "smiles": "CCCCCC=CC1=CC=CC=C1", + "cid": 13242, + "name": "Compound_13242", + "mw": 174.29 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 13243, + "name": "Compound_13243", + "mw": 181.15 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=C[N+](=O)[O-]", + "cid": 13244, + "name": "Compound_13244", + "mw": 184.11 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)O", + "cid": 13245, + "name": "Compound_13245", + "mw": 178.19 + }, + { + "smiles": "C1CCCCCC(=O)CCCCC1", + "cid": 13246, + "name": "Compound_13246", + "mw": 182.31 + }, + { + "smiles": "CC(=O)OC1=CC=CC2=CC=CC=C21", + "cid": 13247, + "name": "Compound_13247", + "mw": 186.21 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)Br", + "cid": 13249, + "name": "Compound_13249", + "mw": 253.14 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)O)O)O", + "cid": 13250, + "name": "Compound_13250", + "mw": 198.17 + }, + { + "smiles": "CC1=CC(=CC(=C1N)C)OC(=O)NC", + "cid": 13252, + "name": "Compound_13252", + "mw": 194.23 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 13253, + "name": "Compound_13253", + "mw": 202.68 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)O", + "cid": 13254, + "name": "Compound_13254", + "mw": 186.21 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=CC=CC=C2", + "cid": 13255, + "name": "Compound_13255", + "mw": 200.31 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=CC=CC=C32", + "cid": 13256, + "name": "Compound_13256", + "mw": 192.26 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", + "cid": 13257, + "name": "Compound_13257", + "mw": 192.26 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=CC=CC=C32", + "cid": 13258, + "name": "Compound_13258", + "mw": 192.26 + }, + { + "smiles": "CC(C)(CC1=CNC2=C1C=C(C=C2)Br)N", + "cid": 13259, + "name": "Compound_13259", + "mw": 267.17 + }, + { + "smiles": "CC(C)(CC1=CNC2=C1C=C(C=C2)Cl)N", + "cid": 13260, + "name": "Compound_13260", + "mw": 222.72 + }, + { + "smiles": "CC(=O)OCCC1=CC=CC=C1[N+](=O)[O-]", + "cid": 13261, + "name": "Compound_13261", + "mw": 209.2 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)OC(=O)C=C2", + "cid": 13262, + "name": "Compound_13262", + "mw": 203.2 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C", + "cid": 13263, + "name": "Compound_13263", + "mw": 227.34 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2=CC=CC=C2", + "cid": 13264, + "name": "Compound_13264", + "mw": 198.27 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=CC=C(C=C2)N", + "cid": 13265, + "name": "Compound_13265", + "mw": 195.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl", + "cid": 13266, + "name": "Compound_13266", + "mw": 241.73 + }, + { + "smiles": "CC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13267, + "name": "Compound_13267", + "mw": 224.26 + }, + { + "smiles": "CC1=C(C(=O)NC(=O)N1)N(CCF)CCCl", + "cid": 13268, + "name": "Compound_13268", + "mw": 249.67 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)O", + "cid": 13269, + "name": "Compound_13269", + "mw": 211.22 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)SC", + "cid": 13270, + "name": "Compound_13270", + "mw": 241.36 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13271, + "name": "Compound_13271", + "mw": 214.22 + }, + { + "smiles": "COC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C#N", + "cid": 13272, + "name": "Compound_13272", + "mw": 222.16 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NNC(=O)O2", + "cid": 13273, + "name": "Compound_13273", + "mw": 223.14 + }, + { + "smiles": "C1=CC=C(C=C1)CCCON=C(N)N.[N+](=O)(O)[O-]", + "cid": 13274, + "name": "Compound_13274", + "mw": 256.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCCON=C(N)N", + "cid": 13275, + "name": "Compound_13275", + "mw": 193.25 + }, + { + "smiles": "CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13276, + "name": "Compound_13276", + "mw": 238.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CN=CC=C3", + "cid": 13278, + "name": "Compound_13278", + "mw": 223.23 + }, + { + "smiles": "CC1=CN(C(=O)N=C1N)[C@H]2CC([C@H](O2)CO)O", + "cid": 13279, + "name": "Compound_13279", + "mw": 241.25 + }, + { + "smiles": "CCN(C1=CC=C(C=C1)S(=O)(=O)N)C(=O)CCl", + "cid": 13280, + "name": "Compound_13280", + "mw": 276.74 + }, + { + "smiles": "CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 13281, + "name": "Compound_13281", + "mw": 237.21 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2", + "cid": 13282, + "name": "Compound_13282", + "mw": 250.19 + }, + { + "smiles": "CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N", + "cid": 13283, + "name": "Compound_13283", + "mw": 226.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=CC=CC=C2", + "cid": 13284, + "name": "Compound_13284", + "mw": 223.32 + }, + { + "smiles": "CC(C)C1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13285, + "name": "Compound_13285", + "mw": 252.31 + }, + { + "smiles": "C(CO)N1C(=O)N(C(=O)N(C1=O)CCO)CCO", + "cid": 13286, + "name": "Compound_13286", + "mw": 261.23 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C=C(C(=O)O2)C3=CC=NC=C3", + "cid": 13287, + "name": "Compound_13287", + "mw": 257.68 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C=NNC(=O)C2=CC=NC=C2", + "cid": 13288, + "name": "Compound_13288", + "mw": 241.25 + }, + { + "smiles": "CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C", + "cid": 13289, + "name": "Compound_13289", + "mw": 251.28 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NCCCOC)SC", + "cid": 13290, + "name": "Compound_13290", + "mw": 271.39 + }, + { + "smiles": "CC(C)NC(=NC(C)C)NOCC1=CC=CC=C1.Cl", + "cid": 13291, + "name": "Compound_13291", + "mw": 285.82 + }, + { + "smiles": "CC(C)NC(=NC(C)C)NOCC1=CC=CC=C1", + "cid": 13292, + "name": "Compound_13292", + "mw": 249.36 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C=CC2=CC=CC=C2", + "cid": 13293, + "name": "Compound_13293", + "mw": 237.3 + }, + { 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"CC(=O)N(C1=CC=CC=C1)C2=CC=CC(=C2)C(F)(F)F", + "cid": 13302, + "name": "Compound_13302", + "mw": 279.26 + }, + { + "smiles": "C[NH2+]CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]", + "cid": 13303, + "name": "Compound_13303", + "mw": 317.88 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31", + "cid": 13304, + "name": "Compound_13304", + "mw": 281.42 + }, + { + "smiles": "COCCCNC1=NC(=NC(=N1)SC)NCCCOC", + "cid": 13305, + "name": "Compound_13305", + "mw": 301.42 + }, + { + "smiles": "C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3CCCCC3", + "cid": 13306, + "name": "Compound_13306", + "mw": 292.38 + }, + { + "smiles": "C1CCC(CC1)N2C(=O)C(C(=O)NC2=O)C3=CC=CC=C3", + "cid": 13307, + "name": "Compound_13307", + "mw": 286.33 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C", + "cid": 13308, + "name": "Compound_13308", + "mw": 286.42 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=CC=CC=C13.[Cl-]", + "cid": 13309, + "name": "Compound_13309", + "mw": 333.93 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=CC=CC=C13", + "cid": 13310, + "name": "Compound_13310", + "mw": 297.47 + }, + { + "smiles": "CCC(=O)C(CC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 13312, + "name": "Compound_13312", + "mw": 331.89 + }, + { + "smiles": "C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O", + "cid": 13313, + "name": "Compound_13313", + "mw": 294.39 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl", + "cid": 13314, + "name": "Compound_13314", + "mw": 335.19 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Br", + "cid": 13316, + "name": "Compound_13316", + "mw": 376.36 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)F.[Cl-]", + "cid": 13317, + "name": "Compound_13317", + "mw": 351.92 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)F", + "cid": 13318, + "name": "Compound_13318", + "mw": 315.46 + }, + { + "smiles": "C1=CC=C2C(=NO)C=CC(=C(C#N)C3=CC=C(C=C3)Cl)C2=C1", + "cid": 13319, + "name": "Compound_13319", + "mw": 306.75 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)[NH2+]C(C)C(C2=CC=C(C=C2)O)O.[Cl-]", + "cid": 13320, + "name": "Compound_13320", + "mw": 335.88 + }, + { + "smiles": "C1CCC(CC1)OC(=O)CCCCC(=O)OC2CCCCC2", + "cid": 13321, + "name": "Compound_13321", + "mw": 310.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCON=C(N)N)C2=CC=CC=C2.[N+](=O)(O)[O-]", + "cid": 13322, + "name": "Compound_13322", + "mw": 332.36 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCON=C(N)N)C2=CC=CC=C2", + "cid": 13323, + "name": "Compound_13323", + "mw": 269.35 + }, + { + "smiles": "CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O", + "cid": 13324, + "name": "Compound_13324", + "mw": 310.44 + }, + { + "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 13325, + "name": "Compound_13325", + "mw": 320.43 + }, + { + "smiles": "CC1=NN(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3", + "cid": 13326, + "name": "Compound_13326", + "mw": 328.4 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C", + "cid": 13327, + "name": "Compound_13327", + "mw": 364.91 + }, + { + "smiles": "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C", + "cid": 13328, + "name": "Compound_13328", + "mw": 346.51 + }, + { + "smiles": "CCOC(CCN1CCN(CC1)C2=CC=CC(=C2)C)C3=CC=CC=C3", + "cid": 13329, + "name": "Compound_13329", + "mw": 338.5 + }, + { + "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 13330, + "name": "Compound_13330", + "mw": 385.98 + }, + { + "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 13331, + "name": "Compound_13331", + "mw": 349.52 + }, + { + "smiles": "CCCCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 13332, + "name": "Compound_13332", + "mw": 362.51 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)O", + "cid": 13333, + "name": "Compound_13333", + "mw": 358.46 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 13334, + "name": "Compound_13334", + "mw": 397.3 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])SSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]", + "cid": 13336, + "name": "Compound_13336", + "mw": 444.33 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 13338, + "name": "Compound_13338", + "mw": 295.43 + }, + { + "smiles": "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O", + "cid": 13342, + "name": "Compound_13342", + "mw": 810.99 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Co+2].[Co+2].[Co+2]", + "cid": 13343, + "name": "Compound_13343", + "mw": 555.0 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]", + "cid": 13344, + "name": "Compound_13344", + "mw": 306.39 + }, + { + "smiles": "CCOC(=O)CP(=O)(OCC)OCC", + "cid": 13345, + "name": "Compound_13345", + "mw": 224.19 + }, + { + "smiles": "CCSCCOP(=S)(OC)OC", + "cid": 13346, + "name": "Compound_13346", + "mw": 230.29 + }, + { + "smiles": "CSC(=N)N.CSC(=N)N.OS(=O)(=O)O", + "cid": 13347, + "name": "Compound_13347", + "mw": 278.38 + }, + { + "smiles": "CC(C)(CC(C(=O)NCCC(=O)O)O)O", + "cid": 13349, + "name": "Compound_13349", + "mw": 219.24 + }, + { + "smiles": "C(C(C(=O)O)F)[NH3+].[Cl-]", + "cid": 13350, + "name": "Compound_13350", + "mw": 143.55 + }, + { + "smiles": "C(C(C(=O)O)F)N", + "cid": 13351, + "name": "Compound_13351", + "mw": 107.08 + }, + { + "smiles": "[Li+].[Li+].[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O", + "cid": 13354, + "name": "Compound_13354", + "mw": 161.95 + }, + { + "smiles": "C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]", + "cid": 13355, + "name": "Compound_13355", + "mw": 194.05 + }, + { + "smiles": "C(C#N)C(=C(C#N)C#N)N", + "cid": 13356, + "name": "Compound_13356", + "mw": 132.13 + }, + { + "smiles": "CCC(C)C(=O)OC", + "cid": 13357, + "name": "Compound_13357", + "mw": 116.16 + }, + { + "smiles": "CCOC(=O)[C@H](CS)[NH3+].[Cl-]", + "cid": 13358, + "name": "Compound_13358", + "mw": 185.68 + }, + { + "smiles": "CCOC(=O)[C@H](CS)N", + "cid": 13359, + "name": "Compound_13359", + "mw": 149.22 + }, + { + "smiles": "CC(=C)C(=O)OCCO", + "cid": 13360, + "name": "Compound_13360", + "mw": 130.14 + }, + { + "smiles": "COP(=O)OC", + "cid": 13361, + "name": "Compound_13361", + "mw": 110.05 + }, + { + "smiles": "CCCCN(C(=O)N)N=O", + "cid": 13362, + "name": "Compound_13362", + "mw": 145.16 + }, + { + "smiles": "CCN(CC)CCCl.Cl", + "cid": 13363, + "name": "Compound_13363", + "mw": 172.1 + }, + { + "smiles": "CCN(CC)CCCl", + "cid": 13364, + "name": "Compound_13364", + "mw": 135.64 + }, + { + "smiles": "CCC(C)NC(=O)NC(C)CC", + "cid": 13365, + "name": "Compound_13365", + "mw": 172.27 + }, + { + "smiles": "C(CNC(=O)CSCCCl)NC(=O)CSCCCl", + "cid": 13366, + "name": "Compound_13366", + "mw": 333.31 + }, + { + "smiles": "C=CCS", + "cid": 13367, + "name": "Compound_13367", + "mw": 74.15 + }, + { + "smiles": "C(CCl)[NH3+].[Cl-]", + "cid": 13368, + "name": "Compound_13368", + "mw": 115.99 + }, + { + "smiles": "C(CCl)N", + "cid": 13369, + "name": "Compound_13369", + "mw": 79.53 + }, + { + "smiles": "CCCCOP(=O)(N)OCCCC", + "cid": 13370, + "name": "Compound_13370", + "mw": 209.23 + }, + { + "smiles": "CCNCC(=C)Br", + "cid": 13372, + "name": "Compound_13372", + "mw": 164.05 + }, + { + "smiles": "CCCCNC=O", + "cid": 13376, + "name": "Compound_13376", + "mw": 101.15 + }, + { + "smiles": "C(CF)[NH2+]CCCl.[Cl-]", + "cid": 13377, + "name": "Compound_13377", + "mw": 162.03 + }, + { + "smiles": "C(CF)NCCCl", + "cid": 13378, + "name": "Compound_13378", + "mw": 125.57 + }, + { + "smiles": "CCCCCCCC(C)C", + "cid": 13379, + "name": "Compound_13379", + "mw": 142.29 + }, + { + "smiles": "CCCCCCCCCCCCP(=O)(C)C", + "cid": 13380, + "name": "Compound_13380", + "mw": 246.37 + }, + { + "smiles": "CCCCCCCCC=C", + "cid": 13381, + "name": "Compound_13381", + "mw": 140.27 + }, + { + "smiles": "CCCCCSCCCCC", + "cid": 13382, + "name": "Compound_13382", + "mw": 174.35 + }, + { + "smiles": "C1=CSC=C1Br", + "cid": 13383, + "name": "Compound_13383", + "mw": 163.04 + }, + { + "smiles": "C1=COC(=O)O1", + "cid": 13385, + "name": "Compound_13385", + "mw": 86.05 + }, + { + "smiles": "CCN1CC1=C", + "cid": 13386, + "name": "Compound_13386", + "mw": 83.13 + }, + { + "smiles": "CN1CCCC1=O", + "cid": 13387, + "name": "Compound_13387", + "mw": 99.13 + }, + { + "smiles": "CCC1=CC=CS1", + "cid": 13388, + "name": "Compound_13388", + "mw": 112.2 + }, + { + "smiles": "C1=CN=CC=C1C=O", + "cid": 13389, + "name": "Compound_13389", + "mw": 107.11 + }, + { + "smiles": "CN1C(=C(N=C1Cl)Cl)Cl", + "cid": 13390, + "name": "Compound_13390", + "mw": 185.44 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)Cl", + "cid": 13391, + "name": "Compound_13391", + "mw": 137.57 + }, + { + "smiles": "CC1=NN(C=C1)NC=O", + "cid": 13392, + "name": "Compound_13392", + "mw": 125.13 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C#N", + "cid": 13394, + "name": "Compound_13394", + "mw": 119.12 + }, + { + "smiles": "C1=CC=NC(=C1)C=NO", + "cid": 13395, + "name": "Compound_13395", + "mw": 122.13 + }, + { + "smiles": "C1=CC(=CC=C1C#N)N", + "cid": 13396, + "name": "Compound_13396", + "mw": 118.14 + }, + { + "smiles": "C1=CC(=CC=C1CO)Cl", + "cid": 13397, + "name": "Compound_13397", + "mw": 142.58 + }, + { + "smiles": "CC1CC(=O)CC(C1)(C)C", + "cid": 13398, + "name": "Compound_13398", + "mw": 140.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NN2)N", + "cid": 13399, + "name": "Compound_13399", + "mw": 133.15 + }, + { + "smiles": "CC(=O)C1CCCCC1=O", + "cid": 13400, + "name": "Compound_13400", + "mw": 140.18 + }, + { + "smiles": "C1=CC(=C(N=C1)C(=O)O)O", + "cid": 13401, + "name": "Compound_13401", + "mw": 139.11 + }, + { + "smiles": "CC1=CC2=C(CCC2)C=C1", + "cid": 13402, + "name": "Compound_13402", + "mw": 132.21 + }, + { + "smiles": "CCC1=C(C=C(C=C1)C)C", + "cid": 13403, + "name": "Compound_13403", + "mw": 134.22 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=O", + "cid": 13404, + "name": "Compound_13404", + "mw": 175.01 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)Cl", + "cid": 13405, + "name": "Compound_13405", + "mw": 154.6 + }, + { + "smiles": "CC(=O)C=C1CCCCC1", + "cid": 13406, + "name": "Compound_13406", + "mw": 138.21 + }, + { + "smiles": "CCCSC1=CC=CC=C1", + "cid": 13407, + "name": "Compound_13407", + "mw": 152.26 + }, + { + "smiles": "CC1=CC2=CC=CC=C2N1C", + "cid": 13408, + "name": "Compound_13408", + "mw": 145.2 + }, + { + "smiles": "CC1(C2C3C2C(=O)C1(C3)C)C", + "cid": 13409, + "name": "Compound_13409", + "mw": 150.22 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)Cl", + "cid": 13410, + "name": "Compound_13410", + "mw": 170.59 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Cl)Cl)C)Cl)Cl", + "cid": 13411, + "name": "Compound_13411", + "mw": 243.95 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 13412, + "name": "Compound_13412", + "mw": 264.37 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(C=C2)C", + "cid": 13414, + "name": "Compound_13414", + "mw": 157.22 + }, + { + "smiles": "CCC1=CC(=C(C=C1)CC)CC", + "cid": 13415, + "name": "Compound_13415", + "mw": 162.28 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CO", + "cid": 13416, + "name": "Compound_13416", + "mw": 164.25 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N=C(Cl)Cl", + "cid": 13418, + "name": "Compound_13418", + "mw": 245.88 + }, + { + "smiles": "COC1=NC(=NC(=N1)OC)OC", + "cid": 13419, + "name": "Compound_13419", + "mw": 171.16 + }, + { + "smiles": "C1CCCCCC(=O)CCCC1", + "cid": 13420, + "name": "Compound_13420", + "mw": 168.28 + }, + { + "smiles": "CC[NH+]1CC2CCC(C1)(C2(C)C)C.[Cl-]", + "cid": 13421, + "name": "Compound_13421", + "mw": 217.78 + }, + { + "smiles": "CCN1CC2CCC(C1)(C2(C)C)C", + "cid": 13422, + "name": "Compound_13422", + "mw": 181.32 + }, + { + "smiles": "CN1C(=O)NC(=O)C12CCCCC2", + "cid": 13423, + "name": "Compound_13423", + "mw": 182.22 + }, + { + "smiles": "C1CCC2(C1)C(=O)N(C(=O)N2)CO", + "cid": 13424, + "name": "Compound_13424", + "mw": 184.19 + }, + { + "smiles": "C[N+](C)(C)CC1(COCOC1)CO.[Br-]", + "cid": 13425, + "name": "Compound_13425", + "mw": 270.17 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH3+].[Cl-]", + "cid": 13427, + "name": "Compound_13427", + "mw": 210.71 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]", + "cid": 13428, + "name": "Compound_13428", + "mw": 260.89 + }, + { + "smiles": "C[NH+](CC#C)CC1=CC=CC=C1Br.[Cl-]", + "cid": 13429, + "name": "Compound_13429", + "mw": 274.59 + }, + { + "smiles": "CN(CC#C)CC1=CC=CC=C1Br", + "cid": 13430, + "name": "Compound_13430", + "mw": 238.13 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)F)C(=O)O", + "cid": 13431, + "name": "Compound_13431", + "mw": 198.24 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-]", + "cid": 13432, + "name": "Compound_13432", + "mw": 187.2 + }, + { + "smiles": "CC1=NC2=C(C=CC=C2[N+](=O)[O-])C=C1", + "cid": 13433, + "name": "Compound_13433", + "mw": 188.19 + }, + { + "smiles": "C1=CC(=CC(=C1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 13434, + "name": "Compound_13434", + "mw": 312.84 + }, + { + "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)Cl", + "cid": 13435, + "name": "Compound_13435", + "mw": 204.62 + }, + { + "smiles": "C1=CC=C(C=C1)SSC2=CC=CC=C2", + "cid": 13436, + "name": "Compound_13436", + "mw": 218.35 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC(CF)CF", + "cid": 13437, + "name": "Compound_13437", + "mw": 236.24 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=CC=CC=C13", + "cid": 13438, + "name": "Compound_13438", + "mw": 192.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2", + "cid": 13439, + "name": "Compound_13439", + "mw": 211.29 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)OCC)OCC", + "cid": 13440, + "name": "Compound_13440", + "mw": 213.24 + }, + { + "smiles": "C1CS(=O)(=O)CC1NNC2=CC=CC=C2", + "cid": 13441, + "name": "Compound_13441", + "mw": 226.3 + }, + { + "smiles": "C1CS(=O)(=O)CC1[NH2+]NC2=CC=CC=C2.[Cl-]", + "cid": 13442, + "name": "Compound_13442", + "mw": 262.76 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=O", + "cid": 13443, + "name": "Compound_13443", + "mw": 217.23 + }, + { + "smiles": "CN(C)C(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 13444, + "name": "Compound_13444", + "mw": 210.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)[NH3+].[Cl-]", + "cid": 13445, + "name": "Compound_13445", + "mw": 247.72 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)N", + "cid": 13446, + "name": "Compound_13446", + "mw": 211.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)[N+](=O)[O-]", + "cid": 13447, + "name": "Compound_13447", + "mw": 215.21 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)Br)O", + "cid": 13448, + "name": "Compound_13448", + "mw": 276.13 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)F)F)Cl", + "cid": 13449, + "name": "Compound_13449", + "mw": 243.6 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C", + "cid": 13450, + "name": "Compound_13450", + "mw": 241.36 + }, + { + "smiles": "C1CCC(CC1)NC(=O)NC2=CC=CC=C2", + "cid": 13451, + "name": "Compound_13451", + "mw": 218.3 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2", + "cid": 13452, + "name": "Compound_13452", + "mw": 206.29 + }, + { + "smiles": "C1=COC(=C1)C=CC(=O)C=CC2=CC=CO2", + "cid": 13453, + "name": "Compound_13453", + "mw": 214.22 + }, + { + "smiles": "CCOC(=O)C1=CC(=CC=C1)[NH3+].CS(=O)(=O)[O-]", + "cid": 13454, + "name": "Compound_13454", + "mw": 261.3 + }, + { + "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl", + "cid": 13455, + "name": "Compound_13455", + "mw": 317.94 + }, + { + "smiles": "CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO", + "cid": 13457, + "name": "Compound_13457", + "mw": 237.3 + }, + { + "smiles": "CCC(C)NC(=O)NS(=O)(=O)C1=CC=C(C=C1)F", + "cid": 13458, + "name": "Compound_13458", + "mw": 274.32 + }, + { + "smiles": "CCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13459, + "name": "Compound_13459", + "mw": 252.31 + }, + { + "smiles": "C=CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13460, + "name": "Compound_13460", + "mw": 250.3 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)O", + "cid": 13461, + "name": "Compound_13461", + "mw": 242.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]", + "cid": 13462, + "name": "Compound_13462", + "mw": 247.25 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CCl)O)O)N", + "cid": 13463, + "name": "Compound_13463", + "mw": 285.69 + }, + { + "smiles": "C[NH+](C)CCC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 13464, + "name": "Compound_13464", + "mw": 287.83 + }, + { + "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 13465, + "name": "Compound_13465", + "mw": 251.37 + }, + { + "smiles": "CC1(CCCC([NH+]1CCN=C(N)N)(C)C)C.CC1(CCCC([NH+]1CCN=C(N)N)(C)C)C.[O-]S(=O)(=O)[O-]", + "cid": 13466, + "name": "Compound_13466", + "mw": 550.82 + }, + { + "smiles": "CC1(CCCC(N1CCN=C(N)N)(C)C)C", + "cid": 13467, + "name": "Compound_13467", + "mw": 226.37 + }, + { + "smiles": "C[NH2+]CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", + "cid": 13468, + "name": "Compound_13468", + "mw": 299.85 + }, + { + "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)Cl", + "cid": 13470, + "name": "Compound_13470", + "mw": 285.82 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCCC4", + "cid": 13471, + "name": "Compound_13471", + "mw": 284.44 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C", + "cid": 13472, + "name": "Compound_13472", + "mw": 284.4 + }, + { + "smiles": "C[NH+](C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]", + "cid": 13473, + "name": "Compound_13473", + "mw": 331.91 + }, + { + "smiles": "C[NH+](C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)SC.[Cl-]", + "cid": 13474, + "name": "Compound_13474", + "mw": 333.93 + }, + { + "smiles": "CN(C)CCC=C(C1=CC=CC=C1)C2=CC(=CC=C2)SC", + "cid": 13475, + "name": "Compound_13475", + "mw": 297.47 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23", + "cid": 13476, + "name": "Compound_13476", + "mw": 274.37 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=CC2=C(C=C1)C(=CC(=O)O2)C", + "cid": 13477, + "name": "Compound_13477", + "mw": 312.26 + }, + { + "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(=O)OCC)C(=O)OCC", + "cid": 13478, + "name": "Compound_13478", + "mw": 297.27 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O.CN1CCC=C(C1)C(=O)OC", + "cid": 13479, + "name": "Compound_13479", + "mw": 430.29 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)OC)N)N", + "cid": 13481, + "name": "Compound_13481", + "mw": 342.42 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)Cl.[Cl-]", + "cid": 13482, + "name": "Compound_13482", + "mw": 382.33 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)Cl", + "cid": 13483, + "name": "Compound_13483", + "mw": 345.87 + }, + { + "smiles": "CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCC[NH+](C)C.[Cl-]", + "cid": 13484, + "name": "Compound_13484", + "mw": 396.07 + }, + { + "smiles": "CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13485, + "name": "Compound_13485", + "mw": 368.24 + }, + { + "smiles": "CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]", + "cid": 13486, + "name": "Compound_13486", + "mw": 492.45 + }, + { + "smiles": "C[NH+](C)CCC1=NOC(=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 13488, + "name": "Compound_13488", + "mw": 408.41 + }, + { + "smiles": "CN(C)CCC1=NOC(=C1)C2=CC=CC=C2", + "cid": 13489, + "name": "Compound_13489", + "mw": 216.28 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OCC)OCC)OCC.[Cl-]", + "cid": 13491, + "name": "Compound_13491", + "mw": 433.98 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC", + "cid": 13492, + "name": "Compound_13492", + "mw": 397.52 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC", + "cid": 13493, + "name": "Compound_13493", + "mw": 396.49 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13494, + "name": "Compound_13494", + "mw": 398.42 + }, + { + "smiles": "CC[NH+](CC)CCC1=NOC(=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 13495, + "name": "Compound_13495", + "mw": 436.46 + }, + { + "smiles": "CCN(CC)CCC1=NOC(=C1)C2=CC=CC=C2", + "cid": 13496, + "name": "Compound_13496", + "mw": 244.34 + }, + { + "smiles": "CN1CCC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N(C)C", + "cid": 13497, + "name": "Compound_13497", + "mw": 322.45 + }, + { + "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 13498, + "name": "Compound_13498", + "mw": 448.47 + }, + { + "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=CC=C3", + "cid": 13499, + "name": "Compound_13499", + "mw": 256.35 + }, + { + "smiles": "C[NH+]1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.[Cl-]", + "cid": 13500, + "name": "Compound_13500", + "mw": 449.89 + }, + { + "smiles": "CN1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", + "cid": 13501, + "name": "Compound_13501", + "mw": 413.43 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 13504, + "name": "Compound_13504", + "mw": 470.57 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 13505, + "name": "Compound_13505", + "mw": 452.6 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 13506, + "name": "Compound_13506", + "mw": 604.48 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 13507, + "name": "Compound_13507", + "mw": 538.54 + }, + { + "smiles": "C1=CC=C(C=C1)[P+](CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Br-].[Br-]", + "cid": 13508, + "name": "Compound_13508", + "mw": 824.66 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[La+3]", + "cid": 13511, + "name": "Compound_13511", + "mw": 316.04 + }, + { + "smiles": "CC(C)(C)C#C", + "cid": 13512, + "name": "Compound_13512", + "mw": 82.15 + }, + { + "smiles": "CC(C)(C=O)Cl", + "cid": 13513, + "name": "Compound_13513", + "mw": 106.55 + }, + { + "smiles": "CC(=O)C(Cl)(Cl)Cl", + "cid": 13514, + "name": "Compound_13514", + "mw": 161.42 + }, + { + "smiles": "CC(O)S(=O)(=O)O", + "cid": 13516, + "name": "Compound_13516", + "mw": 126.13 + }, + { + "smiles": "[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])Cl", + "cid": 13517, + "name": "Compound_13517", + "mw": 101.62 + }, + { + "smiles": "C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O", + "cid": 13518, + "name": "Compound_13518", + "mw": 334.06 + }, + { + "smiles": "CCC(C)(C=C)O", + "cid": 13519, + "name": "Compound_13519", + "mw": 100.16 + }, + { + "smiles": "[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O", + "cid": 13520, + "name": "Compound_13520", + "mw": 209.92 + }, + { + "smiles": "CCO[Si](CCCN)(OCC)OCC", + "cid": 13521, + "name": "Compound_13521", + "mw": 221.37 + }, + { + "smiles": "CCO[Si](CCC#N)(OCC)OCC", + "cid": 13522, + "name": "Compound_13522", + "mw": 217.34 + }, + { + "smiles": "CCOP(=S)(OCC)SCC(=O)OC", + "cid": 13523, + "name": "Compound_13523", + "mw": 258.3 + }, + { + "smiles": "CCOC(=O)CSP(=S)(OCC)OCC", + "cid": 13524, + "name": "Compound_13524", + "mw": 272.33 + }, + { + "smiles": "COCCNC(=O)CSP(=S)(OC)OC", + "cid": 13525, + "name": "Compound_13525", + "mw": 273.32 + }, + { + "smiles": "CCSCCSP(=O)(OC)OC", + "cid": 13526, + "name": "Compound_13526", + "mw": 230.29 + }, + { + "smiles": "CCC(C)(C)OCC", + "cid": 13527, + "name": "Compound_13527", + "mw": 116.2 + }, + { + "smiles": "CC(=C)C(=O)Cl", + "cid": 13528, + "name": "Compound_13528", + "mw": 104.54 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)O", + "cid": 13529, + "name": "Compound_13529", + "mw": 168.04 + }, + { + "smiles": "C(C(=O)C(Cl)Cl)Cl", + "cid": 13530, + "name": "Compound_13530", + "mw": 161.42 + }, + { + "smiles": "C=C(C(=C(Cl)Cl)Cl)Cl", + "cid": 13531, + "name": "Compound_13531", + "mw": 191.87 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])Cl", + "cid": 13532, + "name": "Compound_13532", + "mw": 140.48 + }, + { + "smiles": "CCC(C)C(C)C(C)C", + "cid": 13533, + "name": "Compound_13533", + "mw": 128.26 + }, + { + "smiles": "CCCC(C)C(C)CC", + "cid": 13534, + "name": "Compound_13534", + "mw": 128.26 + }, + { + "smiles": "C([C@H](C(=O)O)N)SC[C@@H](C(=O)O)N", + "cid": 13535, + "name": "Compound_13535", + "mw": 208.24 + }, + { + "smiles": "COC(=O)C#C", + "cid": 13536, + "name": "Compound_13536", + "mw": 84.07 + }, + { + "smiles": "CC(=O)N(CCN(C(=O)C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 13537, + "name": "Compound_13537", + "mw": 234.17 + }, + { + "smiles": "C(C#N)C(C(=O)O)N", + "cid": 13538, + "name": "Compound_13538", + "mw": 114.1 + }, + { + "smiles": "CC(COC(=O)C(=C)C)O", + "cid": 13539, + "name": "Compound_13539", + "mw": 144.17 + }, + { + "smiles": "C(COCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", + "cid": 13540, + "name": "Compound_13540", + "mw": 336.3 + }, + { + "smiles": "CCCCCCC(CCCCCC)OCCO", + "cid": 13541, + "name": "Compound_13541", + "mw": 244.42 + }, + { + "smiles": "CCCCN(CCCC)N=O", + "cid": 13542, + "name": "Compound_13542", + "mw": 158.24 + }, + { + "smiles": "C=CC(=O)NCO", + "cid": 13543, + "name": "Compound_13543", + "mw": 101.1 + }, + { + "smiles": "CCC(C)ON=O", + "cid": 13544, + "name": "Compound_13544", + "mw": 103.12 + }, + { + "smiles": "CCCN(C)N=O", + "cid": 13545, + "name": "Compound_13545", + "mw": 102.14 + }, + { + "smiles": "CC(=CC(=O)OC)C", + "cid": 13546, + "name": "Compound_13546", + "mw": 114.14 + }, + { + "smiles": "CC(C)CN=C(N)N=C(N)N.Cl", + "cid": 13547, + "name": "Compound_13547", + "mw": 193.68 + }, + { + "smiles": "CC(C)CN=C(N)N=C(N)N", + "cid": 13548, + "name": "Compound_13548", + "mw": 157.22 + }, + { + "smiles": "CCCOC(=O)CCC(=O)OCCC", + "cid": 13549, + "name": "Compound_13549", + "mw": 202.25 + }, + { + "smiles": "CCCOC(=O)C=C", + "cid": 13550, + "name": "Compound_13550", + "mw": 114.14 + }, + { + "smiles": "CC(C)OS(=O)(=O)C", + "cid": 13551, + "name": "Compound_13551", + "mw": 138.19 + }, + { + "smiles": "CC(=O)OCC(C)(C)C", + "cid": 13552, + "name": "Compound_13552", + "mw": 130.19 + }, + { + "smiles": "CC(C)(C)CO[N+](=O)[O-]", + "cid": 13553, + "name": "Compound_13553", + "mw": 133.15 + }, + { + "smiles": "CCC[As](Cl)Cl", + "cid": 13554, + "name": "Compound_13554", + "mw": 188.92 + }, + { + "smiles": "CC(=CC=C)C", + "cid": 13555, + "name": "Compound_13555", + "mw": 82.15 + }, + { + "smiles": "CC(=CCCl)Cl", + "cid": 13556, + "name": "Compound_13556", + "mw": 125.0 + }, + { + "smiles": "CC(C)OC=C", + "cid": 13557, + "name": "Compound_13557", + "mw": 86.13 + }, + { + "smiles": "CCC(C)CC(C)CC", + "cid": 13558, + "name": "Compound_13558", + "mw": 128.26 + }, + { + "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Mg+2].[Mg+2]", + "cid": 13560, + "name": "Compound_13560", + "mw": 416.78 + }, + { + "smiles": "CCCCCC(=O)CCCCC", + "cid": 13561, + "name": "Compound_13561", + "mw": 170.3 + }, + { + "smiles": "C(CC(=O)N)CO", + "cid": 13562, + "name": "Compound_13562", + "mw": 103.12 + }, + { + "smiles": "CCCCN(C)C", + "cid": 13563, + "name": "Compound_13563", + "mw": 101.19 + }, + { + "smiles": "CC(=O)OCCBr", + "cid": 13564, + "name": "Compound_13564", + "mw": 167.0 + }, + { + "smiles": "C=CCCCl", + "cid": 13565, + "name": "Compound_13565", + "mw": 90.55 + }, + { + "smiles": "C#CCCO", + "cid": 13566, + "name": "Compound_13566", + "mw": 70.09 + }, + { + "smiles": "CCCCO[N+](=O)[O-]", + "cid": 13567, + "name": "Compound_13567", + "mw": 119.12 + }, + { + "smiles": "CCC#CCC", + "cid": 13568, + "name": "Compound_13568", + "mw": 82.15 + }, + { + "smiles": "C(CCCl)CO", + "cid": 13569, + "name": "Compound_13569", + "mw": 108.57 + }, + { + "smiles": "CCOC=CC", + "cid": 13570, + "name": "Compound_13570", + "mw": 86.13 + }, + { + "smiles": "CCCCCC[Si](Cl)(Cl)Cl", + "cid": 13571, + "name": "Compound_13571", + "mw": 219.62 + }, + { + "smiles": "CC(C)CCCC(=O)C", + "cid": 13572, + "name": "Compound_13572", + "mw": 128.21 + }, + { + "smiles": "CC(C)CCOC(=S)S", + "cid": 13574, + "name": "Compound_13574", + "mw": 164.3 + }, + { + "smiles": "C(C(=O)[O-])NCC(=O)[O-].[Na+].[Na+]", + "cid": 13575, + "name": "Compound_13575", + "mw": 177.07 + }, + { + "smiles": "CCCCCCCC(=O)CC", + "cid": 13576, + "name": "Compound_13576", + "mw": 156.27 + }, + { + "smiles": "CCCC=CCO", + "cid": 13577, + "name": "Compound_13577", + "mw": 100.16 + }, + { + "smiles": "C(COCCO)N", + "cid": 13578, + "name": "Compound_13578", + "mw": 105.14 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCl", + "cid": 13579, + "name": "Compound_13579", + "mw": 318.93 + }, + { + "smiles": "C(CCCN)CCC(=O)O", + "cid": 13580, + "name": "Compound_13580", + "mw": 145.2 + }, + { + "smiles": "C=COCCOCCO", + "cid": 13581, + "name": "Compound_13581", + "mw": 132.16 + }, + { + "smiles": "CCCCCCCCCCCC[NH3+].[Cl-]", + "cid": 13582, + "name": "Compound_13582", + "mw": 221.82 + }, + { + "smiles": "CCCCCCCCCCCCN", + "cid": 13583, + "name": "Compound_13583", + "mw": 185.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 13584, + "name": "Compound_13584", + "mw": 354.62 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOC=C", + "cid": 13585, + "name": "Compound_13585", + "mw": 296.54 + }, + { + "smiles": "C=CC1CO1", + "cid": 13586, + "name": "Compound_13586", + "mw": 70.09 + }, + { + "smiles": "CC1=COC=C1", + "cid": 13587, + "name": "Compound_13587", + "mw": 82.1 + }, + { + "smiles": "C1CC(=O)C=C1", + "cid": 13588, + "name": "Compound_13588", + "mw": 82.1 + }, + { + "smiles": "COCC1CO1", + "cid": 13589, + "name": "Compound_13589", + "mw": 88.11 + }, + { + "smiles": "CCC1=NCCN1", + "cid": 13590, + "name": "Compound_13590", + "mw": 98.15 + }, + { + "smiles": "C1CCN(C1)N=O", + "cid": 13591, + "name": "Compound_13591", + "mw": 100.12 + }, + { + "smiles": "C1CC(CC=C1)Cl", + "cid": 13592, + "name": "Compound_13592", + "mw": 116.59 + }, + { + "smiles": "C1CCC(=CC1)Cl", + "cid": 13593, + "name": "Compound_13593", + "mw": 116.59 + }, + { + "smiles": "C1CC=CC(=O)C1", + "cid": 13594, + "name": "Compound_13594", + "mw": 96.13 + }, + { + "smiles": "C[N+]1=CC=CC=C1.[I-]", + "cid": 13596, + "name": "Compound_13596", + "mw": 221.04 + }, + { + "smiles": "CC[C@@H]1CCC[C@H]1C", + "cid": 13598, + "name": "Compound_13598", + "mw": 112.22 + }, + { + "smiles": "C1=C(C=NS1)[N+](=O)[O-]", + "cid": 13599, + "name": "Compound_13599", + "mw": 130.13 + }, + { + "smiles": "C1CN(N=C1)C(=O)N", + "cid": 13600, + "name": "Compound_13600", + "mw": 113.12 + }, + { + "smiles": "C1CCC(C(C1)O)O", + "cid": 13601, + "name": "Compound_13601", + "mw": 116.16 + }, + { + "smiles": "CC1=CC=CC=[N+]1[O-]", + "cid": 13602, + "name": "Compound_13602", + "mw": 109.13 + }, + { + "smiles": "CN1CCCCC1=O", + "cid": 13603, + "name": "Compound_13603", + "mw": 113.16 + }, + { + "smiles": "CCC1=NCC(N1)C", + "cid": 13604, + "name": "Compound_13604", + "mw": 112.18 + }, + { + "smiles": "C1CC[CH-]CC1.[Mg+2].[Cl-]", + "cid": 13605, + "name": "Compound_13605", + "mw": 142.91 + }, + { + "smiles": "[C-]#[N+]C1=CC=CC=C1", + "cid": 13606, + "name": "Compound_13606", + "mw": 103.12 + }, + { + "smiles": "COC1CCCCC1", + "cid": 13607, + "name": "Compound_13607", + "mw": 114.19 + }, + { + "smiles": "C1CC2CCC1C=C2", + "cid": 13608, + "name": "Compound_13608", + "mw": 108.18 + }, + { + "smiles": "C1CCCC=CCC1", + "cid": 13609, + "name": "Compound_13609", + "mw": 110.2 + }, + { + "smiles": "C1CCC(CC1)(C#N)O", + "cid": 13610, + "name": "Compound_13610", + "mw": 125.17 + }, + { + "smiles": "C1=C(C(=O)NC(=O)N1)N", + "cid": 13611, + "name": "Compound_13611", + "mw": 127.1 + }, + { + "smiles": "CC(=O)C1=CCCCC1", + "cid": 13612, + "name": "Compound_13612", + "mw": 124.18 + }, + { + "smiles": "C1CCCN(CC1)N=O", + "cid": 13613, + "name": "Compound_13613", + "mw": 128.18 + }, + { + "smiles": "C1=CC(=CC=C1N=O)Cl", + "cid": 13614, + "name": "Compound_13614", + "mw": 141.56 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N", + "cid": 13615, + "name": "Compound_13615", + "mw": 164.98 + }, + { + "smiles": "COC1(CCCCC1)OC", + "cid": 13616, + "name": "Compound_13616", + "mw": 144.21 + }, + { + "smiles": "CC1(C(=O)C(C1=O)(C)C)C", + "cid": 13617, + "name": "Compound_13617", + "mw": 140.18 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)O)Cl)Cl", + "cid": 13618, + "name": "Compound_13618", + "mw": 197.45 + }, + { + "smiles": "C1=C(C=C(C(=C1O)Cl)Cl)Cl", + "cid": 13619, + "name": "Compound_13619", + "mw": 197.45 + }, + { + "smiles": "CN1C=NC(=C1Br)[N+](=O)[O-]", + "cid": 13620, + "name": "Compound_13620", + "mw": 206.0 + }, + { + "smiles": "CCC1=CC=CC(=C1C)C", + "cid": 13621, + "name": "Compound_13621", + "mw": 134.22 + }, + { + "smiles": "COC1=CC=CC(=C1O)O", + "cid": 13622, + "name": "Compound_13622", + "mw": 140.14 + }, + { + "smiles": "C1=CC2=C(C=C1N)NC=N2", + "cid": 13623, + "name": "Compound_13623", + "mw": 133.15 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)N", + "cid": 13624, + "name": "Compound_13624", + "mw": 133.15 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=O)S2", + "cid": 13625, + "name": "Compound_13625", + "mw": 151.19 + }, + { + "smiles": "CS(=O)C1=CC=C(C=C1)Cl", + "cid": 13626, + "name": "Compound_13626", + "mw": 174.65 + }, + { + "smiles": "CCC1=CC(=CC(=C1)C)C", + "cid": 13627, + "name": "Compound_13627", + "mw": 134.22 + }, + { + "smiles": "CCC1=NC(=NC(=N1)N)N", + "cid": 13628, + "name": "Compound_13628", + "mw": 139.16 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C)C", + "cid": 13629, + "name": "Compound_13629", + "mw": 134.22 + }, + { + "smiles": "CC(=O)SC1=CC=CC=C1", + "cid": 13630, + "name": "Compound_13630", + "mw": 152.22 + }, + { + "smiles": "C1=CC=C(C=C1)NCCCl", + "cid": 13631, + "name": "Compound_13631", + "mw": 155.63 + }, + { + "smiles": "C1CCCC(=O)NCCC1", + "cid": 13632, + "name": "Compound_13632", + "mw": 141.21 + }, + { + "smiles": "C1CCCCC=CCCC1", + "cid": 13633, + "name": "Compound_13633", + "mw": 138.25 + }, + { + "smiles": "CCC1(OCCO1)CC(C)C", + "cid": 13634, + "name": "Compound_13634", + "mw": 158.24 + }, + { + "smiles": "CCC12COP(=S)(OC1)OC2", + "cid": 13635, + "name": "Compound_13635", + "mw": 194.19 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl", + "cid": 13636, + "name": "Compound_13636", + "mw": 231.89 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)NN)O", + "cid": 13637, + "name": "Compound_13637", + "mw": 152.15 + }, + { + "smiles": "C1C2=CC=CC=C2S(=O)(=O)N1", + "cid": 13638, + "name": "Compound_13638", + "mw": 169.2 + }, + { + "smiles": "C1CN=C(N1)C2=CC=CC=C2", + "cid": 13639, + "name": "Compound_13639", + "mw": 146.19 + }, + { + "smiles": "CN(C1=CC=C(C=C1)Br)N=O", + "cid": 13640, + "name": "Compound_13640", + "mw": 215.05 + }, + { + "smiles": "CN(C1=CC=C(C=C1)F)N=O", + "cid": 13641, + "name": "Compound_13641", + "mw": 154.14 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)C", + "cid": 13642, + "name": "Compound_13642", + "mw": 148.2 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N=O", + "cid": 13643, + "name": "Compound_13643", + "mw": 150.18 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)C)C)C.[Cl-]", + "cid": 13644, + "name": "Compound_13644", + "mw": 203.76 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)C)C)C", + "cid": 13645, + "name": "Compound_13645", + "mw": 167.3 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)CCCl", + "cid": 13646, + "name": "Compound_13646", + "mw": 204.68 + }, + { + "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)Cl", + "cid": 13647, + "name": "Compound_13647", + "mw": 245.92 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)N", + "cid": 13648, + "name": "Compound_13648", + "mw": 158.2 + }, + { + "smiles": "COC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 13649, + "name": "Compound_13649", + "mw": 245.92 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)O", + "cid": 13650, + "name": "Compound_13650", + "mw": 162.14 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=NC=C2", + "cid": 13651, + "name": "Compound_13651", + "mw": 155.2 + }, + { + "smiles": "CCC1=CC2=CC=CC=C2C=C1", + "cid": 13652, + "name": "Compound_13652", + "mw": 156.23 + }, + { + "smiles": "C[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 13653, + "name": "Compound_13653", + "mw": 203.67 + }, + { + "smiles": "CC(C)OC(=O)C1=CC=CC=C1", + "cid": 13654, + "name": "Compound_13654", + "mw": 164.2 + }, + { + "smiles": "C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl", + "cid": 13655, + "name": "Compound_13655", + "mw": 182.57 + }, + { + "smiles": "C1[C@H]([C@@H]1C(=O)Cl)C2=CC=CC=C2", + "cid": 13656, + "name": "Compound_13656", + "mw": 180.63 + }, + { + "smiles": "CN(C1=CC=C(C=C1)OC)N=O", + "cid": 13657, + "name": "Compound_13657", + "mw": 166.18 + }, + { + "smiles": "CC(C(=O)O)OC1=CC=CC=C1", + "cid": 13658, + "name": "Compound_13658", + "mw": 166.18 + }, + { + "smiles": "CC1(C2CCC1(C[N+](C2)(C)C)C)C.[I-]", + "cid": 13659, + "name": "Compound_13659", + "mw": 309.24 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]", + "cid": 13661, + "name": "Compound_13661", + "mw": 197.22 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C=CC2=O", + "cid": 13662, + "name": "Compound_13662", + "mw": 173.17 + }, + { + "smiles": "CC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 13663, + "name": "Compound_13663", + "mw": 170.21 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC=CC=C3N2", + "cid": 13664, + "name": "Compound_13664", + "mw": 171.24 + }, + { + "smiles": "C[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 13665, + "name": "Compound_13665", + "mw": 210.71 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)C.[Cl-]", + "cid": 13666, + "name": "Compound_13666", + "mw": 215.72 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C#N", + "cid": 13667, + "name": "Compound_13667", + "mw": 176.17 + }, + { + "smiles": "CC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 13668, + "name": "Compound_13668", + "mw": 217.7 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)C(C)(C)C", + "cid": 13669, + "name": "Compound_13669", + "mw": 176.26 + }, + { + "smiles": "CCOC(=O)N1C2C1C3CCC2C3", + "cid": 13670, + "name": "Compound_13670", + "mw": 181.23 + }, + { + "smiles": "CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O", + "cid": 13671, + "name": "Compound_13671", + "mw": 181.15 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)OCCCl", + "cid": 13672, + "name": "Compound_13672", + "mw": 198.65 + }, + { + "smiles": "CC1=CC(=NO1)C[NH+]2CCCCC2.[Cl-]", + "cid": 13673, + "name": "Compound_13673", + "mw": 216.71 + }, + { + "smiles": "CC1=CC(=NO1)CN2CCCCC2", + "cid": 13674, + "name": "Compound_13674", + "mw": 180.25 + }, + { + "smiles": "CCOP(=O)(CC)SC1=CC=CC=C1", + "cid": 13675, + "name": "Compound_13675", + "mw": 230.27 + }, + { + "smiles": "CCOP(=S)(CC)SC1=CC=CC=C1", + "cid": 13676, + "name": "Compound_13676", + "mw": 246.34 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC", + "cid": 13677, + "name": "Compound_13677", + "mw": 275.95 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)OC)Cl)Cl", + "cid": 13678, + "name": "Compound_13678", + "mw": 275.95 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)C2=CC=CC=C2", + "cid": 13679, + "name": "Compound_13679", + "mw": 202.28 + }, + { + "smiles": "CC(=NO)C1=NC2=CC=CC=C2N1C", + "cid": 13680, + "name": "Compound_13680", + "mw": 189.22 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]", + "cid": 13681, + "name": "Compound_13681", + "mw": 218.55 + }, + { + "smiles": "CC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C.[Cl-]", + "cid": 13682, + "name": "Compound_13682", + "mw": 233.69 + }, + { + "smiles": "CC(C(C1=CC(=C(C=C1)O)O)O)NC", + "cid": 13683, + "name": "Compound_13683", + "mw": 197.23 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN=C(N)N.Cl", + "cid": 13684, + "name": "Compound_13684", + "mw": 233.61 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN=C(N)N", + "cid": 13685, + "name": "Compound_13685", + "mw": 197.15 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(=O)OCCCl", + "cid": 13686, + "name": "Compound_13686", + "mw": 214.65 + }, + { + "smiles": "CC1=CC(=NO1)CC[NH+]2CCCCC2.[Cl-]", + "cid": 13687, + "name": "Compound_13687", + "mw": 230.74 + }, + { + "smiles": "CC1=CC(=NO1)CCN2CCCCC2", + "cid": 13688, + "name": "Compound_13688", + "mw": 194.28 + }, + { + "smiles": "CCOP(=O)(N=C1SCCS1)OCC", + "cid": 13689, + "name": "Compound_13689", + "mw": 255.3 + }, + { + "smiles": "C1CCCCCC(=O)NCCCCC1", + "cid": 13690, + "name": "Compound_13690", + "mw": 197.32 + }, + { + "smiles": "C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(O)O", + "cid": 13693, + "name": "Compound_13693", + "mw": 216.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)Cl", + "cid": 13694, + "name": "Compound_13694", + "mw": 212.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N", + "cid": 13695, + "name": "Compound_13695", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C(C=C1)C(C=O)C2=CC=CC=C2", + "cid": 13696, + "name": "Compound_13696", + "mw": 196.25 + }, + { + "smiles": "C1CCC(CC1)N(C2CCCCC2)N=O", + "cid": 13697, + "name": "Compound_13697", + "mw": 210.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2", + "cid": 13698, + "name": "Compound_13698", + "mw": 193.25 + }, + { + "smiles": "CC(=O)ON=C(C1=CC=C(C=C1)OC)N", + "cid": 13699, + "name": "Compound_13699", + "mw": 208.22 + }, + { + "smiles": "CCCCCCCCC1=CC=CC=C1O", + "cid": 13700, + "name": "Compound_13700", + "mw": 206.33 + }, + { + "smiles": "CC(C)[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", + "cid": 13701, + "name": "Compound_13701", + "mw": 247.72 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC(=CC=C2)Cl", + "cid": 13702, + "name": "Compound_13702", + "mw": 218.68 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 13703, + "name": "Compound_13703", + "mw": 329.83 + }, + { + "smiles": "CC1=NC(=NC(=N1)OCC=C)C(Cl)(Cl)Cl", + "cid": 13704, + "name": "Compound_13704", + "mw": 268.53 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 13705, + "name": "Compound_13705", + "mw": 196.25 + }, + { + "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-]", + "cid": 13706, + "name": "Compound_13706", + "mw": 210.19 + }, + { + "smiles": "CCOP(=O)(N=C1SCC(S1)C)OCC", + "cid": 13707, + "name": "Compound_13707", 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"CN(C)CCC1=CC(=NO1)C2=CC=CC=C2", + "cid": 13717, + "name": "Compound_13717", + "mw": 216.28 + }, + { + "smiles": "CCN(CC)CC1COC2=CC=CC=C2O1", + "cid": 13718, + "name": "Compound_13718", + "mw": 221.3 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)N=NC2=CC=CC=C2", + "cid": 13719, + "name": "Compound_13719", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13720, + "name": "Compound_13720", + "mw": 231.28 + }, + { + "smiles": "COP(=S)(OC)SCSC1=CC=C(C=C1)Cl", + "cid": 13721, + "name": "Compound_13721", + "mw": 314.82 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC2", + "cid": 13722, + "name": "Compound_13722", + "mw": 254.35 + }, + { + "smiles": "CN(CSC1=CC=C(C=C1)Cl)C2=CC=CC=C2", + "cid": 13723, + "name": "Compound_13723", + "mw": 263.79 + }, + { + "smiles": "C1CC[NH+](C1)CCOCC(C2=CC=CC=C2)O.[Cl-]", + "cid": 13724, + "name": "Compound_13724", + "mw": 271.79 + }, + { + "smiles": "C(CBr)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 13725, + "name": 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"smiles": "COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 13745, + "name": "Compound_13745", + "mw": 365.96 + }, + { + "smiles": "COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1", + "cid": 13746, + "name": "Compound_13746", + "mw": 301.26 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)N=C=NC2=C(C(=CC=C2)Cl)C", + "cid": 13747, + "name": "Compound_13747", + "mw": 291.18 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 13748, + "name": "Compound_13748", + "mw": 259.22 + }, + { + "smiles": "CCOC(=O)C=C(C)NC(C1=CC=CC=C1)C(=O)O", + "cid": 13750, + "name": "Compound_13750", + "mw": 263.29 + }, + { + "smiles": "CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 13751, + "name": "Compound_13751", + "mw": 254.38 + }, + { + "smiles": "CN1C(=O)C(SC1=S)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 13752, + "name": "Compound_13752", + "mw": 296.33 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Br", + "cid": 13753, + "name": "Compound_13753", + "mw": 320.15 + }, + { + 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{ + "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", + "cid": 13808, + "name": "Compound_13808", + "mw": 460.52 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COP(=O)(O)O)CCC5=CC(=O)C=C[C@@]53C)F)O", + "cid": 13809, + "name": "Compound_13809", + "mw": 514.48 + }, + { + "smiles": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 13810, + "name": "Compound_13810", + "mw": 528.6 + }, + { + "smiles": "CC(C[NH+]1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", + "cid": 13812, + "name": "Compound_13812", + "mw": 569.05 + }, + { + "smiles": "CC(CN1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 13813, + "name": "Compound_13813", + "mw": 532.59 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7", + "cid": 13814, + "name": "Compound_13814", + "mw": 511.58 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]", + "cid": 13816, + "name": "Compound_13816", + "mw": 724.73 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N", + "cid": 13817, + "name": "Compound_13817", + "mw": 680.77 + }, + { + "smiles": "CP(=O)(O)O", + "cid": 13818, + "name": "Compound_13818", + "mw": 96.02 + }, + { + "smiles": "CC[Si](CC)(CC)Cl", + "cid": 13819, + "name": "Compound_13819", + "mw": 150.72 + }, + { + "smiles": "CC[Sn](CC)(CC)Cl", + "cid": 13820, + "name": "Compound_13820", + "mw": 241.35 + }, + { + "smiles": "CC[SnH](CC)CC", + "cid": 13822, + "name": "Compound_13822", + "mw": 206.9 + }, + { + "smiles": "CCC[Ge](CCC)(CCC)CCC", + "cid": 13824, + "name": "Compound_13824", + "mw": 244.97 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])Br", + "cid": 13825, + "name": "Compound_13825", + "mw": 184.93 + }, + { + "smiles": "C(=O)(C(=O)NN)NN", + "cid": 13826, + "name": "Compound_13826", + "mw": 118.1 + }, + { + "smiles": "C(CN)C(C(=O)O)S", + "cid": 13827, + "name": "Compound_13827", + "mw": 135.19 + }, + { + "smiles": "CC(C)CN(CC(C)C)N=O", + "cid": 13829, + "name": "Compound_13829", + "mw": 158.24 + }, + { + "smiles": "CCO[SiH](OCC)OCC", + "cid": 13830, + "name": "Compound_13830", + "mw": 164.28 + }, + { + "smiles": "CCCCP(CCCC)CCCC", + "cid": 13831, + "name": "Compound_13831", + "mw": 202.32 + }, + { + "smiles": "CCOC(=O)CNC(=O)C=[N+]=[N-]", + "cid": 13832, + "name": "Compound_13832", + "mw": 171.16 + }, + { + "smiles": "CCCCN(CCCC)Cl", + "cid": 13834, + "name": "Compound_13834", + "mw": 163.69 + }, + { + "smiles": "C=CCOC(=O)C=C", + "cid": 13835, + "name": "Compound_13835", + "mw": 112.13 + }, + { + "smiles": "C[N+](C)(C)CCCl.[Cl-]", + "cid": 13836, + "name": "Compound_13836", + "mw": 158.07 + }, + { + "smiles": "C[Si](C)(C)N[Si](C)(C)C", + "cid": 13838, + "name": "Compound_13838", + "mw": 161.4 + }, + { + "smiles": "CCCCCOP(=O)(C)OCCCCC", + "cid": 13839, + "name": "Compound_13839", + "mw": 236.29 + }, + { + "smiles": "CS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)C.[Cl-]", + "cid": 13840, + "name": "Compound_13840", + "mw": 297.78 + }, + { + "smiles": "CS(=O)(=O)OCCNCCOS(=O)(=O)C", + "cid": 13841, + "name": "Compound_13841", + "mw": 261.32 + }, + { + "smiles": "C(NC(=O)N)O", + "cid": 13842, + "name": "Compound_13842", + "mw": 90.08 + }, + { + "smiles": "CC(=O)OCC#N", + "cid": 13843, + "name": "Compound_13843", + "mw": 99.09 + }, + { + "smiles": "CCCCCCCC(CC)Cl", + "cid": 13844, + "name": "Compound_13844", + "mw": 176.73 + }, + { + "smiles": "CCCCCCCCC(C)CC", + "cid": 13845, + "name": "Compound_13845", + "mw": 170.34 + }, + { + "smiles": "CCOCCOCCOC", + "cid": 13847, + "name": "Compound_13847", + "mw": 148.2 + }, + { + "smiles": "CCCCCCCCCCCl", + "cid": 13848, + "name": "Compound_13848", + "mw": 176.73 + }, + { + "smiles": "CCCCCCCCCCCCCCC(=O)O", + "cid": 13849, + "name": "Compound_13849", + "mw": 242.4 + }, + { + "smiles": "CCCC=CC=CCCCCCCCCCO", + "cid": 13850, + "name": "Compound_13850", + "mw": 238.41 + }, + { + "smiles": "C1=CSC(=C1)Br", + "cid": 13851, + "name": "Compound_13851", + "mw": 163.04 + }, + { + "smiles": "C1CC(=O)SC1", + "cid": 13852, + "name": "Compound_13852", + "mw": 102.16 + }, + { + "smiles": "CCCC1CO1", + "cid": 13853, + "name": "Compound_13853", + "mw": 86.13 + }, + { + "smiles": "C1=CNC(=C1)C=O", + "cid": 13854, + "name": "Compound_13854", + "mw": 95.1 + }, + { + "smiles": "CC1CCC(O1)C", + "cid": 13855, + "name": "Compound_13855", + "mw": 100.16 + }, + { + "smiles": "CC=C1CCCCC1", + "cid": 13856, + "name": "Compound_13856", + "mw": 110.2 + }, + { + "smiles": "CC1=CC=[N+](C=C1)[O-]", + "cid": 13857, + "name": "Compound_13857", + "mw": 109.13 + }, + { + "smiles": "CC1=C[N+](=CC=C1)[O-]", + "cid": 13858, + "name": "Compound_13858", + "mw": 109.13 + }, + { + "smiles": "CC1(CCOS(=O)O1)C", + "cid": 13859, + "name": "Compound_13859", + "mw": 150.2 + }, + { + "smiles": "C=C1CCC(CC1)CO", + "cid": 13860, + "name": "Compound_13860", + "mw": 126.2 + }, + { + "smiles": "CCCCC1CCCO1", + "cid": 13861, + "name": "Compound_13861", + "mw": 128.22 + }, + { + "smiles": "CC1=CC(=O)C=C(O1)C", + "cid": 13862, + "name": "Compound_13862", + "mw": 124.14 + }, + { + "smiles": "C1=C(N=C(N=C1N)N)N", + "cid": 13863, + "name": "Compound_13863", + "mw": 125.14 + }, + { + "smiles": "C[S+](C)C1=CC=C(C=C1)O.[Cl-]", + "cid": 13865, + "name": "Compound_13865", + "mw": 190.69 + }, + { + "smiles": "C1=CC=C(C=C1)[NH2+]CCBr.[Br-]", + "cid": 13867, + "name": "Compound_13867", + "mw": 280.99 + }, + { + "smiles": "C1=CC=C(C=C1)NCCBr", + "cid": 13868, + "name": "Compound_13868", + "mw": 200.08 + }, + { + "smiles": "CCC12COP(=O)(OC1)OC2", + "cid": 13869, + "name": "Compound_13869", + "mw": 178.12 + }, + { + "smiles": "CC1=C(C(=CC(=C1Cl)Cl)Cl)Cl", + "cid": 13870, + "name": "Compound_13870", + "mw": 229.92 + }, + { + "smiles": "CC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 13871, + "name": "Compound_13871", + "mw": 229.92 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2", + "cid": 13872, + "name": "Compound_13872", + "mw": 147.18 + }, + { + "smiles": "CC1=NC2=C(S1)C=CC(=C2)Cl", + "cid": 13873, + "name": "Compound_13873", + "mw": 183.66 + }, + { + "smiles": "CN(C1=CC=C(C=C1)Cl)N=O", + "cid": 13874, + "name": "Compound_13874", + "mw": 170.6 + }, + { + "smiles": "CN(C)C1=NC(=[N+](C)C)SS1.[Cl-]", + "cid": 13875, + "name": "Compound_13875", + "mw": 225.77 + }, + { + "smiles": "CC(C)(C)CC1=CC=CC=C1", + "cid": 13877, + "name": "Compound_13877", + "mw": 148.25 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)Cl", + "cid": 13878, + "name": "Compound_13878", + "mw": 173.61 + }, + { + "smiles": "CCC(=O)CC1=CC=CC=C1", + "cid": 13879, + "name": "Compound_13879", + "mw": 148.2 + }, + { + "smiles": "CNC(=O)NC1=CC=CC=C1", + "cid": 13880, + "name": "Compound_13880", + "mw": 150.18 + }, + { + "smiles": "CC(=O)OCC1=CC=CC=N1", + "cid": 13881, + "name": "Compound_13881", + "mw": 151.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)C(=O)CCl", + "cid": 13882, + "name": "Compound_13882", + "mw": 179.61 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NN=CO2)O", + "cid": 13883, + "name": "Compound_13883", + "mw": 162.15 + }, + { + "smiles": "C1CC(=O)OC1C2=CC=CC=C2", + "cid": 13884, + "name": "Compound_13884", + "mw": 162.19 + }, + { + "smiles": "CC1CC2CCCCC2CC1C", + "cid": 13885, + "name": "Compound_13885", + "mw": 166.31 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=CC=C2", + "cid": 13886, + "name": "Compound_13886", + "mw": 155.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=N2", + "cid": 13887, + "name": "Compound_13887", + "mw": 155.2 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)C", + "cid": 13888, + "name": "Compound_13888", + "mw": 162.19 + }, + { + "smiles": "CCC1=NC(=NC(=N1)CC)CC", + "cid": 13889, + "name": "Compound_13889", + "mw": 165.24 + }, + { + "smiles": "CC(C)(CC(=O)O)C1=CC=CC=C1", + "cid": 13890, + "name": "Compound_13890", + "mw": 178.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl", + "cid": 13891, + "name": "Compound_13891", + "mw": 192.6 + }, + { + "smiles": "C1CCC(=C2CCCCC2=O)CC1", + "cid": 13892, + "name": "Compound_13892", + "mw": 178.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCC(=O)O)N", + "cid": 13893, + "name": "Compound_13893", + "mw": 179.22 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(C)(C)C", + "cid": 13895, + "name": "Compound_13895", + "mw": 190.33 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O", + "cid": 13896, + "name": "Compound_13896", + "mw": 294.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3S2=O", + "cid": 13898, + "name": "Compound_13898", + "mw": 200.26 + }, + { + "smiles": "CC(CC1=CNC2=C1C=CC=C2Cl)[NH3+].[Cl-]", + "cid": 13899, + "name": "Compound_13899", + "mw": 245.15 + }, + { + "smiles": "CC(CC1=CNC2=C1C=CC=C2Cl)N", + "cid": 13900, + "name": "Compound_13900", + "mw": 208.69 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=O)OCC", + "cid": 13901, + "name": "Compound_13901", + "mw": 193.25 + }, + { + "smiles": "CCC(C)C1=CC=C(C=C1)C(C)CC", + "cid": 13902, + "name": "Compound_13902", + "mw": 190.33 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC)SC", + "cid": 13904, + "name": "Compound_13904", + "mw": 213.31 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NCC", + "cid": 13905, + "name": "Compound_13905", + "mw": 213.31 + }, + { + "smiles": "CCN(CC)C(=O)NC1=CC=CC=C1", + "cid": 13906, + "name": "Compound_13906", + "mw": 192.26 + }, + { + "smiles": "C1=CC(=CC=C1CN=C=O)CN=C=O", + "cid": 13907, + "name": "Compound_13907", + "mw": 188.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O", + "cid": 13908, + "name": "Compound_13908", + "mw": 216.26 + }, + { + "smiles": "CCOC(=O)CN1C(=NC=C1[N+](=O)[O-])C", + "cid": 13909, + "name": "Compound_13909", + "mw": 213.19 + }, + { + "smiles": "CN(C)C(=O)OC1=C2C=CSC2=CC=C1", + "cid": 13910, + "name": "Compound_13910", + "mw": 221.28 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C(=O)NC(O2)CCCl", + "cid": 13911, + "name": "Compound_13911", + "mw": 246.09 + }, + { + "smiles": "C[NH+](C)CC1=NOC(=C1)C2=CC=CC=C2.[Cl-]", + "cid": 13912, + "name": "Compound_13912", + "mw": 238.72 + }, + { + "smiles": "CN(C)CC1=NOC(=C1)C2=CC=CC=C2", + "cid": 13913, + "name": "Compound_13913", + "mw": 202.26 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)CCC)CCC", + "cid": 13914, + "name": "Compound_13914", + "mw": 207.32 + }, + { + "smiles": "C1CC2C=CC1C(C2(C#N)C#N)(C#N)C#N", + "cid": 13915, + "name": "Compound_13915", + "mw": 208.22 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl", + "cid": 13916, + "name": "Compound_13916", + "mw": 257.08 + }, + { + "smiles": "CCC(C)C1=C(C=CC(=C1)OC(=O)NC)C", + "cid": 13917, + "name": "Compound_13917", + "mw": 221.3 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2Cl", + "cid": 13918, + "name": "Compound_13918", + "mw": 231.68 + }, + { + "smiles": "CSC1=NC(=NC(=N1)NCC=C)NCC=C", + "cid": 13919, + "name": "Compound_13919", + "mw": 237.33 + }, + { + "smiles": "C1=CC(=CC=C1CO[NH+]=C(N)N)Cl.[N+](=O)([O-])[O-]", + "cid": 13920, + "name": "Compound_13920", + "mw": 262.65 + }, + { + "smiles": "C1=CC(=CC=C1CON=C(N)N)Cl", + "cid": 13921, + "name": "Compound_13921", + "mw": 199.64 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCN=C(N)N.C1=CC=C(C=C1)OCCCN=C(N)N.OS(=O)(=O)O", + "cid": 13922, + "name": "Compound_13922", + "mw": 484.58 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCN=C(N)N", + "cid": 13923, + "name": "Compound_13923", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=NO", + "cid": 13924, + "name": "Compound_13924", + "mw": 221.26 + }, + { + "smiles": "CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 13925, + "name": "Compound_13925", + "mw": 245.71 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2", + "cid": 13926, + "name": "Compound_13926", + "mw": 223.23 + }, + { + "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)Br", + "cid": 13927, + "name": "Compound_13927", + "mw": 306.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=[NH+]C=C(C=C2)Br)O.[Cl-]", + "cid": 13928, + "name": "Compound_13928", + "mw": 329.62 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=NC=C(C=C2)Br)O", + "cid": 13929, + "name": "Compound_13929", + "mw": 293.16 + }, + { + "smiles": "C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 13930, + "name": "Compound_13930", + "mw": 389.32 + }, + { + "smiles": "C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C", + "cid": 13931, + "name": "Compound_13931", + "mw": 249.27 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 13932, + "name": "Compound_13932", + "mw": 284.83 + }, + { + "smiles": "C[N+](C)(C)CC1(COC(OC1)C2=CC=CC=C2)CO.[Br-]", + "cid": 13933, + "name": "Compound_13933", + "mw": 346.26 + }, + { + "smiles": "CC(C)CC1C(=O)NC(=O)N(C1=O)C2CCCCC2", + "cid": 13935, + "name": "Compound_13935", + "mw": 266.34 + }, + { + "smiles": "COCCCNCC(C1COC2=CC=CC=C2O1)O", + "cid": 13937, + "name": "Compound_13937", + "mw": 267.32 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O.C(CNCCS)C(=O)N", + "cid": 13938, + "name": "Compound_13938", + "mw": 320.44 + }, + { + "smiles": "C(CNCCS)C(=O)N", + "cid": 13939, + "name": "Compound_13939", + "mw": 148.23 + }, + { + "smiles": "C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 13940, + "name": "Compound_13940", + "mw": 422.93 + }, + { + "smiles": "CC1(OCC(CO1)(C[N+](C)(C)C)CO)C2=CC=CC=C2.[Br-]", + "cid": 13941, + "name": "Compound_13941", + "mw": 360.29 + }, + { + "smiles": "CN(C)P(=O)(N1C(=NC(=N1)C2=CC=CC=C2)N)N(C)C", + "cid": 13943, + "name": "Compound_13943", + "mw": 294.3 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O", + "cid": 13944, + "name": "Compound_13944", + "mw": 282.34 + }, + { + "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O", + "cid": 13945, + "name": "Compound_13945", + "mw": 307.2 + }, + { + "smiles": "C1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O", + "cid": 13946, + "name": "Compound_13946", + "mw": 492.65 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCCC2", + "cid": 13947, + "name": "Compound_13947", + "mw": 310.42 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC", + "cid": 13948, + "name": "Compound_13948", + "mw": 286.42 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4C3(C[C@](C4)(C#C)O)C", + "cid": 13951, + "name": "Compound_13951", + "mw": 302.46 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4C3(C[C@](C4)(C#C)O)C", + "cid": 13952, + "name": "Compound_13952", + "mw": 300.44 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCCCC2", + "cid": 13953, + "name": "Compound_13953", + "mw": 324.45 + }, + { + "smiles": "CC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13954, + "name": "Compound_13954", + "mw": 300.36 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)F)Br)C3=CC=CC=C3", + "cid": 13955, + "name": "Compound_13955", + "mw": 353.23 + }, + { + "smiles": "CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C", + "cid": 13956, + "name": "Compound_13956", + "mw": 304.37 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C", + "cid": 13957, + "name": "Compound_13957", + "mw": 300.44 + }, + { + "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)NC(=O)C)I)I", + "cid": 13961, + "name": "Compound_13961", + "mw": 643.0 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]", + "cid": 13962, + "name": "Compound_13962", + "mw": 396.26 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OS(=O)(=O)O)OS(=O)(=O)O", + "cid": 13963, + "name": "Compound_13963", + "mw": 352.3 + }, + { + "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O)C.[Br-]", + "cid": 13964, + "name": "Compound_13964", + "mw": 412.35 + }, + { + "smiles": "C[N+](C)(CC(=O)NC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 13966, + "name": "Compound_13966", + "mw": 347.85 + }, + { + "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13968, + "name": "Compound_13968", + "mw": 314.39 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C", + "cid": 13969, + "name": "Compound_13969", + "mw": 324.38 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O", + "cid": 13970, + "name": "Compound_13970", + "mw": 318.46 + }, + { + "smiles": "C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 13971, + "name": "Compound_13971", + "mw": 312.24 + }, + { + "smiles": "CC(C)C1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13972, + "name": "Compound_13972", + "mw": 328.41 + }, + { + "smiles": "CCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13973, + "name": "Compound_13973", + "mw": 328.41 + }, + { + "smiles": "C=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13974, + "name": "Compound_13974", + "mw": 326.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4", + "cid": 13976, + "name": "Compound_13976", + "mw": 312.33 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SC(=O)C3=CC=CC=C3", + "cid": 13977, + "name": "Compound_13977", + "mw": 333.41 + }, + { + "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13978, + "name": "Compound_13978", + "mw": 342.44 + }, + { + "smiles": "CN(C1=CC=CC2=CC=CC=C21)C(=S)OC3=CC4=CC=CC=C4C=C3", + "cid": 13979, + "name": "Compound_13979", + "mw": 343.45 + }, + { + "smiles": "CCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3", + "cid": 13980, + "name": "Compound_13980", + "mw": 356.47 + }, + { + "smiles": "C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N", + "cid": 13981, + "name": "Compound_13981", + "mw": 346.4 + }, + { + "smiles": "C1CCC(CC1)C2C(=O)N(C(=O)N(C2=O)C3=CC=CC=C3)C4CCCCC4", + "cid": 13982, + "name": "Compound_13982", + "mw": 368.48 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C", + "cid": 13983, + "name": "Compound_13983", + "mw": 381.55 + }, + { + "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC.Cl", + "cid": 13985, + "name": "Compound_13985", + "mw": 419.05 + }, + { + "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 13986, + "name": "Compound_13986", + "mw": 382.59 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C", + "cid": 13987, + "name": "Compound_13987", + "mw": 394.56 + }, + { + "smiles": "C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F.Cl", + "cid": 13988, + "name": "Compound_13988", + "mw": 451.37 + }, + { + "smiles": "C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", + "cid": 13989, + "name": "Compound_13989", + "mw": 414.91 + }, + { + "smiles": "CN1CCC(C1)OC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 13990, + "name": "Compound_13990", + "mw": 296.37 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]", + "cid": 13991, + "name": "Compound_13991", + "mw": 518.82 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)O", + "cid": 13992, + "name": "Compound_13992", + "mw": 474.86 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C", + "cid": 13993, + "name": "Compound_13993", + "mw": 432.56 + }, + { + "smiles": "C1CCN(C1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", + "cid": 13995, + "name": "Compound_13995", + "mw": 367.88 + }, + { + "smiles": "C1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", + "cid": 13997, + "name": "Compound_13997", + "mw": 381.91 + }, + { + "smiles": "C1COCCN1CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O", + "cid": 13998, + "name": "Compound_13998", + "mw": 499.95 + }, + { + "smiles": "C1COCCN1CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", + "cid": 13999, + "name": "Compound_13999", + "mw": 383.88 + }, + { + "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CNC3=CC=CC=C32", + "cid": 14000, + "name": "Compound_14000", + "mw": 454.57 + }, + { + "smiles": "C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 14001, + "name": "Compound_14001", + "mw": 450.59 + }, + { + "smiles": "CCCCC1(OCC(=O)C2(O1)C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)OC", + "cid": 14002, + "name": "Compound_14002", + "mw": 490.61 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N", + "cid": 14003, + "name": "Compound_14003", + "mw": 587.16 + }, + { + "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", + "cid": 14004, + "name": "Compound_14004", + "mw": 641.74 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 14005, + "name": "Compound_14005", + "mw": 512.42 + }, + { + "smiles": "CCOCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", + "cid": 14009, + "name": "Compound_14009", + "mw": 487.02 + }, + { + "smiles": "C=COCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", + "cid": 14011, + "name": "Compound_14011", + "mw": 485.0 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3]", + "cid": 14012, + "name": "Compound_14012", + "mw": 229.13 + }, + { + "smiles": "C(=O)(O)[O-].[NH4+]", + "cid": 14013, + "name": "Compound_14013", + "mw": 79.06 + }, + { + "smiles": "C[Si](C)(O)O", + "cid": 14014, + "name": "Compound_14014", + "mw": 92.17 + }, + { + "smiles": "C[Sn](C)(C)Br", + "cid": 14015, + "name": "Compound_14015", + "mw": 243.72 + }, + { + "smiles": "C[Sn](C)(C)Cl", + "cid": 14016, + "name": "Compound_14016", + "mw": 199.27 + }, + { + "smiles": "C(N)P(=O)(O)O", + "cid": 14017, + "name": "Compound_14017", + "mw": 111.04 + }, + { + "smiles": "CCC(C)(CC)CC", + "cid": 14018, + "name": "Compound_14018", + "mw": 114.23 + }, + { + "smiles": "CC[Pb](CC)(CC)Cl", + "cid": 14019, + "name": "Compound_14019", + "mw": 329.84 + }, + { + "smiles": "CCC(CC)(CC)CC", + "cid": 14020, + "name": "Compound_14020", + "mw": 128.26 + }, + { + "smiles": "CCC[SnH](CCC)CCC", + "cid": 14022, + "name": "Compound_14022", + "mw": 248.99 + }, + { + "smiles": "CCCC[Sn]CCCC.CC(=O)O.CC(=O)O", + "cid": 14023, + "name": "Compound_14023", + "mw": 353.05 + }, + { + "smiles": "CCO[Si](CCCC#N)(OCC)OCC", + "cid": 14024, + "name": "Compound_14024", + "mw": 231.37 + }, + { + "smiles": "COCCO[Si](C=C)(OCCOC)OCCOC", + "cid": 14025, + "name": "Compound_14025", + "mw": 280.39 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 14026, + "name": "Compound_14026", + "mw": 418.3 + }, + { + "smiles": "CCOP(=O)(CC(=O)C)OCC", + "cid": 14028, + "name": "Compound_14028", + "mw": 194.17 + }, + { + "smiles": "CCOP(=O)(OCC)OP(OC)OC", + "cid": 14029, + "name": "Compound_14029", + "mw": 246.14 + }, + { + "smiles": "CCOP(OCC)OP(=O)(OC)OCC", + "cid": 14030, + "name": "Compound_14030", + "mw": 260.16 + }, + { + "smiles": "COP(OC)OP(=O)(OC)OC", + "cid": 14031, + "name": "Compound_14031", + "mw": 218.08 + }, + { + "smiles": "CCOP(OCC)OP(=O)(OC)OC", + "cid": 14032, + "name": "Compound_14032", + "mw": 246.14 + }, + { + "smiles": "CCOP(=O)(CCC(=O)C)OCC", + "cid": 14033, + "name": "Compound_14033", + "mw": 208.19 + }, + { + "smiles": "C(COP(=O)(OCCCCl)OCCCCl)CCl", + "cid": 14034, + "name": "Compound_14034", + "mw": 327.57 + }, + { + "smiles": "CCOC(=O)CSP(=S)(OC)OC", + "cid": 14035, + "name": "Compound_14035", + "mw": 244.27 + }, + { + "smiles": "CCOP(=S)(OCC)[S-].[NH4+]", + "cid": 14036, + "name": "Compound_14036", + "mw": 203.27 + }, + { + "smiles": "CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C", + "cid": 14037, + "name": "Compound_14037", + "mw": 286.41 + }, + { + "smiles": "CC(=O)NN", + "cid": 14039, + "name": "Compound_14039", + "mw": 74.08 + }, + { + "smiles": "CCC(C(C)C)C(C)C", + "cid": 14040, + "name": "Compound_14040", + "mw": 128.26 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)NC(=O)C", + "cid": 14041, + "name": "Compound_14041", + "mw": 217.22 + }, + { + "smiles": "C=CC(C(C=C)O)O", + "cid": 14042, + "name": "Compound_14042", + "mw": 114.14 + }, + { + "smiles": "COC(=O)C(CSSCC(C(=O)OC)N)N", + "cid": 14043, + "name": "Compound_14043", + "mw": 268.36 + }, + { + "smiles": "C=CCC(C(=O)O)N", + "cid": 14044, + "name": "Compound_14044", + "mw": 115.13 + }, + { + "smiles": "CC(C)CC(C)C(C)C", + "cid": 14045, + "name": "Compound_14045", + "mw": 128.26 + }, + { + "smiles": "CC(C)COC(=O)C(=C)C#N", + "cid": 14046, + "name": "Compound_14046", + "mw": 153.18 + }, + { + "smiles": "CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].[Al+3]", + "cid": 14048, + "name": "Compound_14048", + "mw": 366.65 + }, + { + "smiles": "CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC", + "cid": 14049, + "name": "Compound_14049", + "mw": 437.84 + }, + { + "smiles": "CCCCC(CC)COP(=O)(O)O", + "cid": 14050, + "name": "Compound_14050", + "mw": 210.21 + }, + { + "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl", + "cid": 14051, + "name": "Compound_14051", + "mw": 277.24 + }, + { + "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO", + "cid": 14052, + "name": "Compound_14052", + "mw": 204.31 + }, + { + "smiles": "CCOC(=O)CCCCC(CCCl)Cl", + "cid": 14053, + "name": "Compound_14053", + "mw": 241.16 + }, + { + "smiles": "CCOC(=O)CCCCC(CCCl)O", + "cid": 14054, + "name": "Compound_14054", + "mw": 222.71 + }, + { + "smiles": "C#CC#N", + "cid": 14055, + "name": "Compound_14055", + "mw": 51.05 + }, + { + "smiles": "C(CCl)C(Cl)(Cl)Cl", + "cid": 14056, + "name": "Compound_14056", + "mw": 181.88 + }, + { + "smiles": "CC(C)(C)CC(=O)O", + "cid": 14057, + "name": "Compound_14057", + "mw": 116.16 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C", + "cid": 14058, + "name": "Compound_14058", + "mw": 128.26 + }, + { + "smiles": "CC(C)(C)CC(C)(C)N=C(N)N.Cl", + "cid": 14059, + "name": "Compound_14059", + "mw": 207.75 + }, + { + "smiles": "CC(C)(C)CC(C)(C)N=C(N)N", + "cid": 14060, + "name": "Compound_14060", + "mw": 171.29 + }, + { + "smiles": "C(C[Si](Cl)(Cl)Cl)C#N", + "cid": 14061, + "name": "Compound_14061", + "mw": 188.52 + }, + { + "smiles": "CCCCCC(C)(C)C", + "cid": 14062, + "name": "Compound_14062", + "mw": 128.26 + }, + { + "smiles": "C(CC#N)C[Si](Cl)(Cl)Cl", + "cid": 14063, + "name": "Compound_14063", + "mw": 202.54 + }, + { + "smiles": "CC(C)[Hg]C(C)C", + "cid": 14064, + "name": "Compound_14064", + "mw": 286.77 + }, + { + "smiles": "CCOC(=O)CCCCC(=O)Cl", + "cid": 14065, + "name": "Compound_14065", + "mw": 192.64 + }, + { + "smiles": "CC(=O)CCCO", + "cid": 14066, + "name": "Compound_14066", + "mw": 102.13 + }, + { + "smiles": "CC(C)(C)CCC(C)(C)C", + "cid": 14067, + "name": "Compound_14067", + "mw": 142.29 + }, + { + "smiles": "C(#CC#N)C#N", + "cid": 14068, + "name": "Compound_14068", + "mw": 76.06 + }, + { + "smiles": "CC(C)CCCC(C)C", + "cid": 14069, + "name": "Compound_14069", + "mw": 128.26 + }, + { + "smiles": "CC(C)CCCCC(C)C", + "cid": 14070, + "name": "Compound_14070", + "mw": 142.29 + }, + { + "smiles": "CCCCCCCCCCCCCOC(=O)C", + "cid": 14071, + "name": "Compound_14071", + "mw": 242.4 + }, + { + "smiles": "CC1CS1", + "cid": 14072, + "name": "Compound_14072", + "mw": 74.15 + }, + { + "smiles": "CN1CC1", + "cid": 14073, + "name": "Compound_14073", + "mw": 57.1 + }, + { + "smiles": "C1CN1CCO", + "cid": 14074, + "name": "Compound_14074", + "mw": 87.12 + }, + { + "smiles": "C1COS(=O)(=O)O1", + "cid": 14075, + "name": "Compound_14075", + "mw": 124.12 + }, + { + "smiles": "C1CN1CCCN", + "cid": 14076, + "name": "Compound_14076", + "mw": 100.17 + }, + { + "smiles": "C1CN1CCC#N", + "cid": 14077, + "name": "Compound_14077", + "mw": 96.13 + }, + { + "smiles": "CC(=O)C1=CC=CN1", + "cid": 14079, + "name": "Compound_14079", + "mw": 109.13 + }, + { + "smiles": "C1=C(NC=N1)C(=O)O", + "cid": 14080, + "name": "Compound_14080", + "mw": 112.09 + }, + { + "smiles": "CC1=CC(=NN1C)C", + "cid": 14081, + "name": "Compound_14081", + "mw": 110.16 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)F", + "cid": 14082, + "name": "Compound_14082", + "mw": 175.0 + }, + { + "smiles": "CC1=[N+](C(=CC=C1)C)[O-]", + "cid": 14083, + "name": "Compound_14083", + "mw": 123.15 + }, + { + "smiles": "C1=CC=C(C=C1)CNN.Cl", + "cid": 14084, + "name": "Compound_14084", + "mw": 158.63 + }, + { + "smiles": "C=CC1=CC=C(C=C1)Cl", + "cid": 14085, + "name": "Compound_14085", + "mw": 138.6 + }, + { + "smiles": "CSC1=CC=C(C=C1)O", + "cid": 14086, + "name": "Compound_14086", + "mw": 140.21 + }, + { + "smiles": "COC(=O)CCN1CC1", + "cid": 14087, + "name": "Compound_14087", + "mw": 129.16 + }, + { + "smiles": "CC(C)N1C(=O)C=CC1=O", + "cid": 14088, + "name": "Compound_14088", + "mw": 139.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCl)Cl", + "cid": 14089, + "name": "Compound_14089", + "mw": 175.06 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=O", + "cid": 14090, + "name": "Compound_14090", + "mw": 134.13 + }, + { + "smiles": "CCCC1=CC=CC=C1C", + "cid": 14091, + "name": "Compound_14091", + "mw": 134.22 + }, + { + "smiles": "CCCC1=CC=CC(=C1)C", + "cid": 14092, + "name": "Compound_14092", + "mw": 134.22 + }, + { + "smiles": "CCCC1=CC=C(C=C1)C", + "cid": 14095, + "name": "Compound_14095", + "mw": 134.22 + }, + { + "smiles": "CC(=O)C1CC2=CC=CC=C12", + "cid": 14097, + "name": "Compound_14097", + "mw": 146.19 + }, + { + "smiles": "C=CC1=CC=C(C=C1)C(=O)O", + "cid": 14098, + "name": "Compound_14098", + "mw": 148.16 + }, + { + "smiles": "COC1=NC(=NC(=O)N1)OC", + "cid": 14099, + "name": "Compound_14099", + "mw": 157.13 + }, + { + "smiles": "C1=CC=C(C=C1)NCCC#N", + "cid": 14100, + "name": "Compound_14100", + "mw": 146.19 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)[O-])Cl)N)Cl.[NH4+]", + "cid": 14102, + "name": "Compound_14102", + "mw": 223.06 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(=O)O)C)C", + "cid": 14103, + "name": "Compound_14103", + "mw": 164.2 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OC", + "cid": 14104, + "name": "Compound_14104", + "mw": 164.25 + }, + { + "smiles": "CC1=CC2=C(CCCC2)C=C1C", + "cid": 14105, + "name": "Compound_14105", + "mw": 160.26 + }, + { + "smiles": "C1CC(CCC1C(=O)O)C(=O)O", + "cid": 14106, + "name": "Compound_14106", + "mw": 172.18 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC=CC=C1.[I-]", + "cid": 14107, + "name": "Compound_14107", + "mw": 291.18 + }, + { + "smiles": "CCCCCCC1=CC=CC=C1", + "cid": 14109, + "name": "Compound_14109", + "mw": 162.28 + }, + { + "smiles": "CCNS(=O)(=O)C1=CC=CC=C1C", + "cid": 14110, + "name": "Compound_14110", + "mw": 199.28 + }, + { + "smiles": "C1=CC2=C(C=C1S)C(=CN2)CCN", + "cid": 14111, + "name": "Compound_14111", + "mw": 192.29 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=O)CCC2", + "cid": 14112, + "name": "Compound_14112", + "mw": 176.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(=O)O)CN", + "cid": 14113, + "name": "Compound_14113", + "mw": 179.22 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCOC(=O)N", + "cid": 14114, + "name": "Compound_14114", + "mw": 177.2 + }, + { + "smiles": "CCCCCCCC1=CC=CC=C1", + "cid": 14115, + "name": "Compound_14115", + "mw": 176.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)O", + "cid": 14116, + "name": "Compound_14116", + "mw": 186.21 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C=CC(=C3)[NH3+].[Cl-]", + "cid": 14117, + "name": "Compound_14117", + "mw": 222.72 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C=CC(=C3)N", + "cid": 14118, + "name": "Compound_14118", + "mw": 186.26 + }, + { + "smiles": "CNC(=O)OC1=C2C=CSC2=CC=C1", + "cid": 14119, + "name": "Compound_14119", + "mw": 207.25 + }, + { + "smiles": "CCC(C)C1=CC(=CC=C1)C(C)CC", + "cid": 14120, + "name": "Compound_14120", + "mw": 190.33 + }, + { + "smiles": "CC(=O)C=CC1=CC(=C(C=C1)O)OC", + "cid": 14121, + "name": "Compound_14121", + "mw": 192.21 + }, + { + "smiles": "CCOP(=O)(CC1=CC=CC=C1)OCC", + "cid": 14122, + "name": "Compound_14122", + "mw": 228.23 + }, + { + "smiles": "CC(=NNC(=O)C1=CC=NC=C1)C(=O)O", + "cid": 14123, + "name": "Compound_14123", + "mw": 207.19 + }, + { + "smiles": "COC1=C(C=CC(=C1)CC(=O)C(=O)O)O", + "cid": 14124, + "name": "Compound_14124", + "mw": 210.18 + }, + { + "smiles": "C1=CC=C(C=C1)CCCC2=CC=CC=C2", + "cid": 14125, + "name": "Compound_14125", + "mw": 196.29 + }, + { + "smiles": "CCCCCCCCCC1=CC=CC=C1", + "cid": 14126, + "name": "Compound_14126", + "mw": 204.36 + }, + { + "smiles": "CCCCCCOC(=O)C1=CC=C(C=C1)O", + "cid": 14127, + "name": "Compound_14127", + "mw": 222.28 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O", + "cid": 14128, + "name": "Compound_14128", + "mw": 226.23 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-]", + "cid": 14129, + "name": "Compound_14129", + "mw": 214.22 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CC(C)O", + "cid": 14130, + "name": "Compound_14130", + "mw": 223.27 + }, + { + "smiles": "CC1CCCC(N1)(C)CCN=C(N)N", + "cid": 14131, + "name": "Compound_14131", + "mw": 198.31 + }, + { + "smiles": "C[N+]1=C2C=C(C=C(C2=NC3=CC=CC=C31)N)N.[Cl-]", + "cid": 14132, + "name": "Compound_14132", + "mw": 260.73 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)N(C)C", + "cid": 14134, + "name": "Compound_14134", + "mw": 230.27 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCC(=O)O", + "cid": 14135, + "name": "Compound_14135", + "mw": 241.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC=[NH+]2)O.[Cl-]", + "cid": 14136, + "name": "Compound_14136", + "mw": 264.71 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC=N2)O", + "cid": 14137, + "name": "Compound_14137", + "mw": 228.25 + }, + { + "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)O", + "cid": 14138, + "name": "Compound_14138", + "mw": 236.31 + }, + { + "smiles": "CC1=C[NH+]=C(C=C1)NCC(C2=CC=CC=C2)O.[Cl-]", + "cid": 14139, + "name": "Compound_14139", + "mw": 264.76 + }, + { + "smiles": "CC1=CN=C(C=C1)NCC(C2=CC=CC=C2)O", + "cid": 14140, + "name": "Compound_14140", + "mw": 228.3 + }, + { + "smiles": "CC1=NOC(=C1)C(=O)NNCC2=CC=CC=C2", + "cid": 14141, + "name": "Compound_14141", + "mw": 231.25 + }, + { + "smiles": "CCC(CC)(C1=CC=CC2=CC=CC=C21)C(=O)O", + "cid": 14144, + "name": "Compound_14144", + "mw": 242.32 + }, + { + "smiles": "CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl", + "cid": 14145, + "name": "Compound_14145", + "mw": 333.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)Cl)Cl)C#N", + "cid": 14146, + "name": "Compound_14146", + "mw": 274.11 + }, + { + "smiles": "CC1=C[NH+]=C(C=C1)NC(=O)C(C2=CC=CC=C2)O.[Cl-]", + "cid": 14147, + "name": "Compound_14147", + "mw": 278.74 + }, + { + "smiles": "CC1=CN=C(C=C1)NC(=O)C(C2=CC=CC=C2)O", + "cid": 14148, + "name": "Compound_14148", + "mw": 242.28 + }, + { + "smiles": "C1CC[NH+](C1)CCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", + "cid": 14149, + "name": "Compound_14149", + "mw": 278.78 + }, + { + "smiles": "C1CCN(C1)CCC2=CC(=NO2)C3=CC=CC=C3", + "cid": 14150, + "name": "Compound_14150", + "mw": 242.32 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NNCC2=CC=CC=C2", + "cid": 14151, + "name": "Compound_14151", + "mw": 240.31 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)CC(C(=O)O)N", + "cid": 14152, + "name": "Compound_14152", + "mw": 305.21 + }, + { + "smiles": "C1COCC[NH+]1CCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", + "cid": 14153, + "name": "Compound_14153", + "mw": 294.78 + }, + { + "smiles": "C1COCCN1CCC2=CC(=NO2)C3=CC=CC=C3", + "cid": 14154, + "name": "Compound_14154", + "mw": 258.32 + }, + { + "smiles": "CC1=CC(=[NH+]C(=C1)NC(=O)C(C2=CC=CC=C2)O)C.[Cl-]", + "cid": 14156, + "name": "Compound_14156", + "mw": 292.77 + }, + { + "smiles": "CC1=CC(=NC(=C1)NC(=O)C(C2=CC=CC=C2)O)C", + "cid": 14157, + "name": "Compound_14157", + "mw": 256.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CS3)C(=O)O", + "cid": 14159, + "name": "Compound_14159", + "mw": 282.36 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4C3=O", + "cid": 14160, + "name": "Compound_14160", + "mw": 258.28 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", + "cid": 14161, + "name": "Compound_14161", + "mw": 283.71 + }, + { + "smiles": "C1CC[NH+](CC1)CCCC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", + "cid": 14162, + "name": "Compound_14162", + "mw": 306.84 + }, + { + "smiles": "C1CCN(CC1)CCCC2=CC(=NO2)C3=CC=CC=C3", + "cid": 14163, + "name": "Compound_14163", + "mw": 270.38 + }, + { + "smiles": "C1COCCN1CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 14165, + "name": "Compound_14165", + "mw": 282.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CC=N3)C(=O)O", + "cid": 14167, + "name": "Compound_14167", + "mw": 277.32 + }, + { + "smiles": "C[NH+](C)CCC[NH2+]C1=C2C=CC=CC2=NC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 14168, + "name": "Compound_14168", + "mw": 352.31 + }, + { + "smiles": "CN(C)CCCNC1=C2C=CC=CC2=NC3=CC=CC=C31", + "cid": 14169, + "name": "Compound_14169", + "mw": 279.39 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4(C(C3CCC2=CC1=O)CCC4O)C", + "cid": 14170, + "name": "Compound_14170", + "mw": 288.43 + }, + { + "smiles": "C1CCN(CC1)CCC(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 14171, + "name": "Compound_14171", + "mw": 278.4 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", + "cid": 14172, + "name": "Compound_14172", + "mw": 359.3 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCOC2=CC=C(C=C2)N", + "cid": 14173, + "name": "Compound_14173", + "mw": 286.37 + }, + { + "smiles": "C1CCC2(CC1)CCCN2CCCC(=O)C3=CC=C(C=C3)F", + "cid": 14174, + "name": "Compound_14174", + "mw": 303.42 + }, + { + "smiles": "CC(=O)OCC1C(COC(O1)C2=CC=CC=C2)C[N+](C)(C)C.[Br-]", + "cid": 14175, + "name": "Compound_14175", + "mw": 388.3 + }, + { + "smiles": "C1CCC2(C1)CCCN(C2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 14177, + "name": "Compound_14177", + "mw": 303.42 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C#N)C", + "cid": 14178, + "name": "Compound_14178", + "mw": 299.46 + }, + { + "smiles": "CC1CC2C3CCC4(C(C3CCC2=CC1=O)CCC4(C)O)C", + "cid": 14179, + "name": "Compound_14179", + "mw": 302.46 + }, + { + "smiles": "C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N", + "cid": 14180, + "name": "Compound_14180", + "mw": 334.22 + }, + { + "smiles": "B(OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 14182, + "name": "Compound_14182", + "mw": 290.13 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C1COCCN1", + "cid": 14183, + "name": "Compound_14183", + "mw": 369.59 + }, + { + "smiles": "CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 14184, + "name": "Compound_14184", + "mw": 345.91 + }, + { + "smiles": "C[N+]1(CCC2(CCCC2)CC1)CCCC(=O)C3=CC=C(C=C3)F.[I-]", + "cid": 14185, + "name": "Compound_14185", + "mw": 445.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2CC3=C(C=CC4=CC=CC=C43)O)O", + "cid": 14187, + "name": "Compound_14187", + "mw": 300.36 + }, + { + "smiles": "CCOC(=O)N1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 14188, + "name": "Compound_14188", + "mw": 324.34 + }, + { + "smiles": "CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C", + "cid": 14190, + "name": "Compound_14190", + "mw": 368.48 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=C(C=CC(=C2)OC)OC)O)[N+](C)(C)C.[I-]", + "cid": 14191, + "name": "Compound_14191", + "mw": 471.38 + }, + { + "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 14194, + "name": "Compound_14194", + "mw": 355.87 + }, + { + "smiles": "C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4.[Cl-].[Cl-]", + "cid": 14195, + "name": "Compound_14195", + "mw": 409.36 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C", + "cid": 14197, + "name": "Compound_14197", + "mw": 372.51 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C)N", + "cid": 14198, + "name": "Compound_14198", + "mw": 376.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ba+2]", + "cid": 14199, + "name": "Compound_14199", + "mw": 892.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O)O", + "cid": 14200, + "name": "Compound_14200", + "mw": 378.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ca+2]", + "cid": 14201, + "name": "Compound_14201", + "mw": 794.88 + }, + { + "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O", + "cid": 14202, + "name": "Compound_14202", + "mw": 444.57 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6", + "cid": 14203, + "name": "Compound_14203", + "mw": 458.55 + }, + { + "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)CCO", + "cid": 14205, + "name": "Compound_14205", + "mw": 458.97 + }, + { + "smiles": "C(=O)(N)[O-].[NH4+].O", + "cid": 14206, + "name": "Compound_14206", + "mw": 96.09 + }, + { + "smiles": "COP(=S)(OC)SCC(=O)O", + "cid": 14209, + "name": "Compound_14209", + "mw": 216.22 + }, + { + "smiles": "CNC(=O)CSP(=O)(OC)OC", + "cid": 14210, + "name": "Compound_14210", + "mw": 213.19 + }, + { + "smiles": "CCC(C)(C)N=C(N)NC#N", + "cid": 14211, + "name": "Compound_14211", + "mw": 154.22 + }, + { + "smiles": "CCCS(=O)(=O)C=CS(=O)(=O)CCC", + "cid": 14212, + "name": "Compound_14212", + "mw": 240.35 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+]", + "cid": 14213, + "name": "Compound_14213", + "mw": 124.1 + }, + { + "smiles": "CC(=O)N(C)C(=O)C", + "cid": 14214, + "name": "Compound_14214", + "mw": 115.13 + }, + { + "smiles": "CCCCN(CC)C(=O)SCCC", + "cid": 14215, + "name": "Compound_14215", + "mw": 203.35 + }, + { + "smiles": "CCCCC(CC)C(=O)NC", + "cid": 14216, + "name": "Compound_14216", + "mw": 157.26 + }, + { + "smiles": "C=CS(=O)C=C", + "cid": 14217, + "name": "Compound_14217", + "mw": 102.16 + }, + { + "smiles": "CC(C)(CO)COC(=O)C(C)(C)CO", + "cid": 14218, + "name": "Compound_14218", + "mw": 204.27 + }, + { + "smiles": "CN(C)C(=N)N=C(N)N.Cl", + "cid": 14219, + "name": "Compound_14219", + "mw": 165.63 + }, + { + "smiles": "C[S+](C)CCC(C(=O)O)N.[Cl-]", + "cid": 14220, + "name": "Compound_14220", + "mw": 199.7 + }, + { + "smiles": "CCCCCCC(=O)N(C)C", + "cid": 14221, + "name": "Compound_14221", + "mw": 157.26 + }, + { + "smiles": "CC(C)CN(CC(C)C)CC(C)C", + "cid": 14222, + "name": "Compound_14222", + "mw": 185.35 + }, + { + "smiles": "C(CO)N(CCO)N=O", + "cid": 14223, + "name": "Compound_14223", + "mw": 134.13 + }, + { + "smiles": "B(CCC)(CCC)CCC", + "cid": 14224, + "name": "Compound_14224", + "mw": 140.08 + }, + { + "smiles": "CCC[CH2-].CCC[CH2-].CCC[CH2-].[Al+3]", + "cid": 14225, + "name": "Compound_14225", + "mw": 198.33 + }, + { + "smiles": "CCCCC[CH2-].CCCCC[CH2-].CCCCC[CH2-].[Al+3]", + "cid": 14226, + "name": "Compound_14226", + "mw": 282.49 + }, + { + "smiles": "CCCCCCCCN(CCCCCCCC)CCCCCCCC", + "cid": 14227, + "name": "Compound_14227", + "mw": 353.68 + }, + { + "smiles": "CCCCCCCC(=O)OCCCCCC", + "cid": 14228, + "name": "Compound_14228", + "mw": 228.38 + }, + { + "smiles": "COC(=O)C=CCBr", + "cid": 14229, + "name": "Compound_14229", + "mw": 179.01 + }, + { + "smiles": "CCCCN(C)C=O", + "cid": 14230, + "name": "Compound_14230", + "mw": 115.18 + }, + { + "smiles": "CCCCCCC(CO)O", + "cid": 14231, + "name": "Compound_14231", + "mw": 146.23 + }, + { + "smiles": "CNOC", + "cid": 14232, + "name": "Compound_14232", + "mw": 61.08 + }, + { + "smiles": "CC(C)(C)NC(=O)N", + "cid": 14233, + "name": "Compound_14233", + "mw": 116.16 + }, + { + "smiles": "CC(C)CC(=O)OC(C=C)C(C)CC=C(C)C", + "cid": 14234, + "name": "Compound_14234", + "mw": 238.37 + }, + { + "smiles": "CC(=O)OC(C)(C)CCCC(=C)C=C", + "cid": 14235, + "name": "Compound_14235", + "mw": 196.29 + }, + { + "smiles": "CCCC[Sn](Cl)(Cl)Cl", + "cid": 14236, + "name": "Compound_14236", + "mw": 282.19 + }, + { + "smiles": "CC(C)(C)CCC(=O)O", + "cid": 14237, + "name": "Compound_14237", + "mw": 130.19 + }, + { + "smiles": "CC=CC(=C)C", + "cid": 14238, + "name": "Compound_14238", + "mw": 82.15 + }, + { + "smiles": "CCCCCCCC(=O)N(C)C", + "cid": 14240, + "name": "Compound_14240", + "mw": 171.28 + }, + { + "smiles": "CCOC(=O)CCC(C(=O)O)N", + "cid": 14241, + "name": "Compound_14241", + "mw": 175.18 + }, + { + "smiles": "COC(=O)CCCC(=O)OC", + "cid": 14242, + "name": "Compound_14242", + "mw": 160.17 + }, + { + "smiles": "CCCC=CC(=O)C", + "cid": 14243, + "name": "Compound_14243", + "mw": 112.17 + }, + { + "smiles": "C(CCCl)CC(=O)O", + "cid": 14244, + "name": "Compound_14244", + "mw": 136.58 + }, + { + "smiles": "CCCCC#CC", + "cid": 14245, + "name": "Compound_14245", + "mw": 96.17 + }, + { + "smiles": "CCCCCN[NH3+].[Cl-]", + "cid": 14246, + "name": "Compound_14246", + "mw": 138.64 + }, + { + "smiles": "CCCCCNN", + "cid": 14247, + "name": "Compound_14247", + "mw": 102.18 + }, + { + "smiles": "C(C=CCC#N)C#N", + "cid": 14248, + "name": "Compound_14248", + "mw": 106.13 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Br-]", + "cid": 14249, + "name": "Compound_14249", + "mw": 308.35 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", + "cid": 14250, + "name": "Compound_14250", + "mw": 336.4 + }, + { + "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)O", + "cid": 14253, + "name": "Compound_14253", + "mw": 306.51 + }, + { + "smiles": "CCCCCCCCC(C)O", + "cid": 14254, + "name": "Compound_14254", + "mw": 158.28 + }, + { + "smiles": "C(CCCCCl)CCCC(=O)O", + "cid": 14255, + "name": "Compound_14255", + "mw": 192.69 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N", + "cid": 14256, + "name": "Compound_14256", + "mw": 199.34 + }, + { + "smiles": "CCCCCCCCCCC", + "cid": 14257, + "name": "Compound_14257", + "mw": 156.31 + }, + { + "smiles": "CCCCCCC=CCCCCCCCC(=O)OC", + "cid": 14258, + "name": "Compound_14258", + "mw": 268.44 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 14259, + "name": "Compound_14259", + "mw": 326.56 + }, + { + "smiles": "CCCCCCCCCCCCC=C", + "cid": 14260, + "name": "Compound_14260", + "mw": 196.38 + }, + { + "smiles": "CCCCCCCCCCNCCCCCCCCCC", + "cid": 14261, + "name": "Compound_14261", + "mw": 297.57 + }, + { + "smiles": "C=C1CCC1", + "cid": 14262, + "name": "Compound_14262", + "mw": 68.12 + }, + { + "smiles": "CC1CCC=C1", + "cid": 14263, + "name": "Compound_14263", + "mw": 82.15 + }, + { + "smiles": "C1COS(=O)(=O)C1", + "cid": 14264, + "name": "Compound_14264", + "mw": 122.14 + }, + { + "smiles": "CC1CCCC1=O", + "cid": 14265, + "name": "Compound_14265", + "mw": 98.14 + }, + { + "smiles": "CC1=CCCC1=O", + "cid": 14266, + "name": "Compound_14266", + "mw": 96.13 + }, + { + "smiles": "CCCCN1CC1", + "cid": 14267, + "name": "Compound_14267", + "mw": 99.18 + }, + { + "smiles": "C1=CN=CC=C1Br", + "cid": 14268, + "name": "Compound_14268", + "mw": 158.0 + }, + { + "smiles": "CC1CCOCO1", + "cid": 14269, + "name": "Compound_14269", + "mw": 102.13 + }, + { + "smiles": "CC1=C(C(=O)CC1)C", + "cid": 14270, + "name": "Compound_14270", + "mw": 110.16 + }, + { + "smiles": "C1=COC(=C1)C=NO", + "cid": 14271, + "name": "Compound_14271", + "mw": 111.1 + }, + { + "smiles": "C=CC1=CN=CC=C1", + "cid": 14272, + "name": "Compound_14272", + "mw": 105.14 + }, + { + "smiles": "C1=CC=NC(=C1)C=O", + "cid": 14273, + "name": "Compound_14273", + "mw": 107.11 + }, + { + "smiles": "CC1=NC=C(C=C1)O", + "cid": 14275, + "name": "Compound_14275", + "mw": 109.13 + }, + { + "smiles": "C1CCCNCCC1", + "cid": 14276, + "name": "Compound_14276", + "mw": 113.2 + }, + { + "smiles": "C1C(CSS1)(CO)CO", + "cid": 14277, + "name": "Compound_14277", + "mw": 166.27 + }, + { + "smiles": "CC1(COCOC1)CO", + "cid": 14278, + "name": "Compound_14278", + "mw": 132.16 + }, + { + "smiles": "C1(=C(C(=O)NC1=O)Br)Br", + "cid": 14279, + "name": "Compound_14279", + "mw": 254.86 + }, + { + "smiles": "CC1=CC(=NC=C1C)C", + "cid": 14280, + "name": "Compound_14280", + "mw": 121.18 + }, + { + "smiles": "C1=NC(=O)NC(=C1I)N", + "cid": 14281, + "name": "Compound_14281", + "mw": 237.0 + }, + { + "smiles": "CC(=O)C1=CC=NC=C1", + "cid": 14282, + "name": "Compound_14282", + "mw": 121.14 + }, + { + "smiles": "C1CCC(CC1)C(=O)N", + "cid": 14283, + "name": "Compound_14283", + "mw": 127.19 + }, + { + "smiles": "CN(C)C1=CC=NC=C1", + "cid": 14284, + "name": "Compound_14284", + "mw": 122.17 + }, + { + "smiles": "C1CCC(CC1)[N+](=O)[O-]", + "cid": 14285, + "name": "Compound_14285", + "mw": 129.16 + }, + { + "smiles": "CC(=O)C1=CC=CC=N1", + "cid": 14286, + "name": "Compound_14286", + "mw": 121.14 + }, + { + "smiles": "CCC1=CC=CC(=N1)C", + "cid": 14287, + "name": "Compound_14287", + "mw": 121.18 + }, + { + "smiles": "COC1=NC=NC(=N1)N", + "cid": 14288, + "name": "Compound_14288", + "mw": 126.12 + }, + { + "smiles": "C1CCC(CC1)N=C=S", + "cid": 14289, + "name": "Compound_14289", + "mw": 141.24 + }, + { + "smiles": "C1=CC(=CC=C1N)[As]=O", + "cid": 14290, + "name": "Compound_14290", + "mw": 183.04 + }, + { + "smiles": "CC1CC(=CC(=O)C1)C", + "cid": 14291, + "name": "Compound_14291", + "mw": 124.18 + }, + { + "smiles": "CC1(CC(=O)NC(=O)C1)C", + "cid": 14292, + "name": "Compound_14292", + "mw": 141.17 + }, + { + "smiles": "CN1C(=O)C(=C(C1=O)Cl)Cl", + "cid": 14293, + "name": "Compound_14293", + "mw": 179.99 + }, + { + "smiles": "C=CC1=C(C=CC(=C1)Cl)Cl", + "cid": 14294, + "name": "Compound_14294", + "mw": 173.04 + }, + { + "smiles": "CC(CO)C1=CC=CC=C1", + "cid": 14295, + "name": "Compound_14295", + "mw": 136.19 + }, + { + "smiles": "CC1=C(N=C(C(=N1)C)C)C", + "cid": 14296, + "name": "Compound_14296", + "mw": 136.2 + }, + { + "smiles": "C1CC(C1C(=O)O)C(=O)O", + "cid": 14297, + "name": "Compound_14297", + "mw": 144.13 + }, + { + "smiles": "C1=CC=C(C=C1)[Sn](Cl)(Cl)Cl", + "cid": 14298, + "name": "Compound_14298", + "mw": 302.18 + }, + { + "smiles": "CC1CCC(CC1)C(=C)C", + "cid": 14299, + "name": "Compound_14299", + "mw": 138.25 + }, + { + "smiles": "C1=C[N+](=CC=C1[N+](=O)[O-])[O-]", + "cid": 14300, + "name": "Compound_14300", + "mw": 140.1 + }, + { + "smiles": "CC(=O)NC1CCCCC1", + "cid": 14301, + "name": "Compound_14301", + "mw": 141.21 + }, + { + "smiles": "C1CCC(CC1)OC(=O)N", + "cid": 14302, + "name": "Compound_14302", + "mw": 143.19 + }, + { + "smiles": "C1C(=NNC(=O)N)CSS1", + "cid": 14303, + "name": "Compound_14303", + "mw": 177.25 + }, + { + "smiles": "CC[Si](C1=CC=CC=C1)(Cl)Cl", + "cid": 14304, + "name": "Compound_14304", + "mw": 205.16 + }, + { + "smiles": "C1CCC2=C(C1)C=CC(=C2)O", + "cid": 14305, + "name": "Compound_14305", + "mw": 148.2 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=N1", + "cid": 14306, + "name": "Compound_14306", + "mw": 143.19 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)Cl", + "cid": 14307, + "name": "Compound_14307", + "mw": 170.59 + }, + { + "smiles": "C1C(SSC1C(=O)O)C(=O)O", + "cid": 14308, + "name": "Compound_14308", + "mw": 194.23 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)[Hg].O", + "cid": 14309, + "name": "Compound_14309", + "mw": 339.72 + }, + { + "smiles": "CCCCNC1=CC=CC=C1", + "cid": 14310, + "name": "Compound_14310", + "mw": 149.24 + }, + { + "smiles": "CCCCOC1=CC=CC=C1", + "cid": 14311, + "name": "Compound_14311", + "mw": 150.22 + }, + { + "smiles": "C1=CC2=C(C(=C1)O)[N+](=CC=C2)[O-]", + "cid": 14312, + "name": "Compound_14312", + "mw": 161.16 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=O)C(=O)N2", + "cid": 14313, + "name": "Compound_14313", + "mw": 161.16 + }, + { + "smiles": "CN1C=NC2=C1N=CN=C2SC", + "cid": 14314, + "name": "Compound_14314", + "mw": 180.24 + }, + { + "smiles": "CCC1=CC=CC2=CC=CC=C21", + "cid": 14315, + "name": "Compound_14315", + "mw": 156.23 + }, + { + "smiles": "CC(=O)C1=CSC2=CC=CC=C21", + "cid": 14316, + "name": "Compound_14316", + "mw": 176.24 + }, + { + "smiles": "C1=C(C=NC(=C1Cl)C(Cl)(Cl)Cl)Cl", + "cid": 14317, + "name": "Compound_14317", + "mw": 265.35 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=O)C(=O)N2", + "cid": 14318, + "name": "Compound_14318", + "mw": 161.16 + }, + { + "smiles": "CN1C2=CC=CC=C2SC1=NN", + "cid": 14319, + "name": "Compound_14319", + "mw": 179.25 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C(N)N)Cl", + "cid": 14321, + "name": "Compound_14321", + "mw": 183.64 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)NC", + "cid": 14322, + "name": "Compound_14322", + "mw": 165.19 + }, + { + "smiles": "CCCC(=O)NC1=CC=CC=C1", + "cid": 14323, + "name": "Compound_14323", + "mw": 163.22 + }, + { + "smiles": "C1CCC2(CC1)CC(=O)NC(=O)C2", + "cid": 14324, + "name": "Compound_14324", + "mw": 181.23 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)O.[Cl-]", + "cid": 14325, + "name": "Compound_14325", + "mw": 215.72 + }, + { + "smiles": "C1CCC(CC1)C2=CC=C(C=C2)O", + "cid": 14327, + "name": "Compound_14327", + "mw": 176.26 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OC)OC", + "cid": 14328, + "name": "Compound_14328", + "mw": 180.2 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)C(=N)N.[Br-]", + "cid": 14329, + "name": "Compound_14329", + "mw": 256.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C=NO", + "cid": 14330, + "name": "Compound_14330", + "mw": 172.19 + }, + { + "smiles": "C1CC2CCC1CN(C2)C(=O)CCl", + "cid": 14331, + "name": "Compound_14331", + "mw": 201.7 + }, + { + "smiles": "COC1=CC(=CC(=C1)C(=O)O)OC", + "cid": 14332, + "name": "Compound_14332", + "mw": 182.17 + }, + { + "smiles": "C1=CC=C(C=C1)[Se]C2=CC=CC=C2", + "cid": 14333, + "name": "Compound_14333", + "mw": 233.17 + }, + { + "smiles": "CC1(CC(CC2(C1=CC(=O)O2)C)O)C", + "cid": 14334, + "name": "Compound_14334", + "mw": 196.25 + }, + { + "smiles": "C1CCN(C(C1)C2=CN=CC=C2)N=O", + "cid": 14335, + "name": "Compound_14335", + "mw": 191.23 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)Br", + "cid": 14336, + "name": "Compound_14336", + "mw": 245.12 + }, + { + "smiles": "CCN(C1CCCCC1)C(=O)SCC", + "cid": 14337, + "name": "Compound_14337", + "mw": 215.36 + }, + { + "smiles": "CC1=CC(=NC=C1)C2=NC=CC(=C2)C", + "cid": 14338, + "name": "Compound_14338", + "mw": 184.24 + }, + { + "smiles": "CCCCC1=CC2=CC=CC=C2C=C1", + "cid": 14339, + "name": "Compound_14339", + "mw": 184.28 + }, + { + "smiles": "COC1=C(C=CC(=C1)CCC(=O)O)O", + "cid": 14340, + "name": "Compound_14340", + "mw": 196.2 + }, + { + "smiles": "CCC1(OCC(O1)CO)C2=CC=CC=C2", + "cid": 14341, + "name": "Compound_14341", + "mw": 208.26 + }, + { + "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(Cl)Cl", + "cid": 14342, + "name": "Compound_14342", + "mw": 343.83 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O", + "cid": 14343, + "name": "Compound_14343", + "mw": 203.2 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1CCCC2", + "cid": 14344, + "name": "Compound_14344", + "mw": 205.26 + }, + { + "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 14345, + "name": "Compound_14345", + "mw": 210.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N", + "cid": 14346, + "name": "Compound_14346", + "mw": 197.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O", + "cid": 14347, + "name": "Compound_14347", + "mw": 198.22 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 14348, + "name": "Compound_14348", + "mw": 197.28 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)O", + "cid": 14349, + "name": "Compound_14349", + "mw": 209.2 + }, + { + "smiles": "CC1(CC2C1CCC3(C(O3)CCC2=C)C)C", + "cid": 14350, + "name": "Compound_14350", + "mw": 220.36 + }, + { + "smiles": "C1C(=O)CC2=CC=CC=C2C3=CC=CC=C31", + "cid": 14351, + "name": "Compound_14351", + "mw": 208.26 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)N)[N+](=O)[O-]", + "cid": 14352, + "name": "Compound_14352", + "mw": 214.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCl", + "cid": 14353, + "name": "Compound_14353", 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"CCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 14362, + "name": "Compound_14362", + "mw": 303.16 + }, + { + "smiles": "CC(COC(=O)N)(COC(=O)N)C1CCCC1", + "cid": 14363, + "name": "Compound_14363", + "mw": 244.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(O)O", + "cid": 14364, + "name": "Compound_14364", + "mw": 228.25 + }, + { + "smiles": "C(CCl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 14365, + "name": "Compound_14365", + "mw": 378.3 + }, + { + "smiles": "CCOC(=O)CNC(=O)OCC1=CC=CC=C1", + "cid": 14366, + "name": "Compound_14366", + "mw": 237.25 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN(C)C", + "cid": 14368, + "name": "Compound_14368", + "mw": 251.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Br", + "cid": 14369, + "name": "Compound_14369", + "mw": 301.14 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Cl)C(=O)O", + "cid": 14370, + "name": "Compound_14370", + "mw": 260.68 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O", + "cid": 14371, + "name": "Compound_14371", + "mw": 239.27 + }, + { + "smiles": "CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2.Cl", + "cid": 14372, + "name": "Compound_14372", + "mw": 281.83 + }, + { + "smiles": "CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2", + "cid": 14373, + "name": "Compound_14373", + "mw": 245.37 + }, + { + "smiles": "CCN(CC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 14374, + "name": "Compound_14374", + "mw": 247.3 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCF)CCCl)CCC(=O)O", + "cid": 14375, + "name": "Compound_14375", + "mw": 273.73 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCF)CCF)CCC(=O)O", + "cid": 14376, + "name": "Compound_14376", + "mw": 257.28 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)CC2=CC=CC=C2.[Cl-]", + "cid": 14377, + "name": "Compound_14377", + "mw": 340.69 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCBr)CC2=CC=CC=C2", + "cid": 14378, + "name": "Compound_14378", + "mw": 304.23 + }, + { + "smiles": "C1CC2CCC1CN(C2)S(=O)(=O)C3=CC=C(C=C3)N", + "cid": 14380, + "name": "Compound_14380", + "mw": 280.39 + }, + { + "smiles": "CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Ca+2]", + "cid": 14381, + "name": "Compound_14381", + "mw": 1233.98 + }, + { + "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 14382, + "name": "Compound_14382", + "mw": 322.24 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN2CCCC2", + "cid": 14384, + "name": "Compound_14384", + "mw": 277.32 + }, + { + "smiles": "C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl", + "cid": 14385, + "name": "Compound_14385", + "mw": 351.02 + }, + { + "smiles": "CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CS2.Cl", + "cid": 14386, + "name": "Compound_14386", + "mw": 327.88 + }, + { + "smiles": "CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CS2", + "cid": 14387, + "name": "Compound_14387", + "mw": 291.42 + }, + { + "smiles": "CC1=C2C3C(O3)C4=CC=CC=C4C2=CC5=CC=CC=C15", + "cid": 14388, + "name": "Compound_14388", + "mw": 258.32 + }, + { + "smiles": "CCC1=CC(=C(C=C1)OC)NC(=O)CCCN(CC)CC", + "cid": 14389, + "name": "Compound_14389", + "mw": 292.42 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O", + "cid": 14390, + "name": "Compound_14390", + "mw": 295.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC(=CC=C2)F)Br)C3=CC=CC=C3", + "cid": 14391, + "name": "Compound_14391", + "mw": 353.23 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 14394, + "name": "Compound_14394", + "mw": 368.37 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Cl", + "cid": 14395, + "name": "Compound_14395", + "mw": 331.91 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O", + "cid": 14396, + "name": "Compound_14396", + "mw": 315.8 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=C(C=C3)Cl", + "cid": 14397, + "name": "Compound_14397", + "mw": 315.8 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I", + "cid": 14398, + "name": "Compound_14398", + "mw": 633.94 + }, + { + "smiles": "CC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O", + "cid": 14399, + "name": "Compound_14399", + "mw": 347.24 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]C(=O)CCNNC(=O)C2=CC=NC=C2.[Cl-]", + "cid": 14400, + "name": "Compound_14400", + "mw": 334.81 + }, + { + "smiles": "C1=CC=C(C=C1)[PbH](C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 14402, + "name": "Compound_14402", + "mw": 439.53 + }, + { + "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1", + "cid": 14403, + "name": "Compound_14403", + "mw": 312.28 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CC[NH+](C)C)C.[Cl-]", + "cid": 14404, + "name": "Compound_14404", + "mw": 345.87 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CCN(C)C)C", + "cid": 14405, + "name": "Compound_14405", + "mw": 309.41 + }, + { + "smiles": "CN(C)CCCC1C2=C(CSC3=C1C=C(C=C3)Cl)C=CC(=C2)Cl", + "cid": 14407, + "name": "Compound_14407", + "mw": 366.36 + }, + { + "smiles": "CC(CN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O)N(C)C", + "cid": 14408, + "name": "Compound_14408", + "mw": 329.83 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O", + "cid": 14409, + "name": "Compound_14409", + "mw": 329.83 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", + "cid": 14410, + "name": "Compound_14410", + "mw": 959.17 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)SC)NC3=CC=CC=C3C1=O", + "cid": 14411, + "name": "Compound_14411", + "mw": 327.45 + }, + { + "smiles": "C1CC[NH+](C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.[Cl-]", + "cid": 14412, + "name": "Compound_14412", + "mw": 362.3 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCN(CC)CC)C2=CC=CC=C2.Cl", + "cid": 14413, + "name": "Compound_14413", + "mw": 367.88 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CCN(CC)CC)C2=CC=CC=C2", + "cid": 14414, + "name": "Compound_14414", + "mw": 331.42 + }, + { + "smiles": "CC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 14415, + "name": "Compound_14415", + "mw": 363.88 + }, + { + "smiles": "C[NH+]1CCC2(CC1)CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-].[Cl-]", + "cid": 14417, + "name": "Compound_14417", + "mw": 405.38 + }, + { + "smiles": "CN1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 14418, + "name": "Compound_14418", + "mw": 332.46 + }, + { + "smiles": "CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C", + "cid": 14419, + "name": "Compound_14419", + "mw": 332.48 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2)C(=O)OCC)C)C", + "cid": 14420, + "name": "Compound_14420", + "mw": 329.4 + }, + { + "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1", + "cid": 14421, + "name": "Compound_14421", + "mw": 328.28 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC(=C3)C4=CC=CC=C4", + "cid": 14422, + "name": "Compound_14422", + "mw": 306.41 + }, + { + "smiles": "CN(C)CCCOC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2", + "cid": 14424, + "name": "Compound_14424", + "mw": 324.42 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O", + "cid": 14425, + "name": "Compound_14425", + "mw": 338.44 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 14426, + "name": "Compound_14426", + "mw": 377.91 + }, + { + "smiles": "C1CCC2(CC1)CCN(CC2)CCCOC3=CC=CC(=C3)C(F)(F)F", + "cid": 14427, + "name": "Compound_14427", + "mw": 355.44 + }, + { + "smiles": "CN(C)CCN1C2=C(C=CC(=C2)C(F)(F)F)NC3=CC=CC=C3C1=O", + "cid": 14430, + "name": "Compound_14430", + "mw": 349.36 + }, + { + "smiles": "CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5CCCC5", + "cid": 14431, + "name": "Compound_14431", + "mw": 356.51 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O", + "cid": 14432, + "name": "Compound_14432", + "mw": 360.37 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)C(=O)COC1=CC=C(C=C1)Cl", + "cid": 14433, + "name": "Compound_14433", + "mw": 383.96 + }, + { + "smiles": "CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", + "cid": 14434, + "name": "Compound_14434", + "mw": 460.81 + }, + { + "smiles": "CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)C", + "cid": 14435, + "name": "Compound_14435", + "mw": 374.48 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)[C@H](C[C@H]5[C@@]3(CC[C@@H](C5)O)C)O", + "cid": 14436, + "name": "Compound_14436", + "mw": 390.52 + }, + { + "smiles": "CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C", + "cid": 14437, + "name": "Compound_14437", + "mw": 388.5 + }, + { + "smiles": "CN(C)CCC=C1C2=C(C=C(C=C2)Cl)SCC3=CC=CC=C31", + "cid": 14439, + "name": "Compound_14439", + "mw": 329.9 + }, + { + "smiles": "C[NH+](C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 14440, + "name": "Compound_14440", + "mw": 447.48 + }, + { + "smiles": "CC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", + "cid": 14441, + "name": "Compound_14441", + "mw": 412.75 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C)C)O)F)C", + "cid": 14442, + "name": "Compound_14442", + "mw": 434.5 + }, + { + "smiles": "COC1CC2CN3CCC4=C(C3CC2C(C1OC)C(=O)OC)NC5=C4C=CC(=C5)OC", + "cid": 14443, + "name": "Compound_14443", + "mw": 428.53 + }, + { + "smiles": "CC(CCC(=O)NCCOS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", + "cid": 14445, + "name": "Compound_14445", + "mw": 515.71 + }, + { + "smiles": "C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O", + "cid": 14446, + "name": "Compound_14446", + "mw": 516.46 + }, + { + "smiles": "CC1C[C@@H](CC2=CCC3C(C12)CCC4(C3CC[C@@H]4C(C)CCCC(C)C)C)OS(=O)(=O)C5=CC=C(C=C5)C", + "cid": 14447, + "name": "Compound_14447", + "mw": 540.85 + }, + { + "smiles": "CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C", + "cid": 14448, + "name": "Compound_14448", + "mw": 526.89 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O", + "cid": 14449, + "name": "Compound_14449", + "mw": 548.67 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CCC([C@]5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O", + "cid": 14450, + "name": "Compound_14450", + "mw": 586.68 + }, + { + "smiles": "C(=O)([O-])[O-].[Cu+2]", + "cid": 14452, + "name": "Compound_14452", + "mw": 123.55 + }, + { + "smiles": "C(C(SCl)(Cl)Cl)(Cl)Cl", + "cid": 14453, + "name": "Compound_14453", + "mw": 234.36 + }, + { + "smiles": "CCC(C)(C)CO", + "cid": 14454, + "name": "Compound_14454", + "mw": 102.18 + }, + { + "smiles": "CCCC(C)(C)C(=O)O", + "cid": 14455, + "name": "Compound_14455", + "mw": 130.19 + }, + { + "smiles": "CO[Si](C)(OC)OC", + "cid": 14456, + "name": "Compound_14456", + "mw": 136.22 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3]", + "cid": 14457, + "name": "Compound_14457", + "mw": 261.98 + }, + { + "smiles": "CCOP(=O)(OCC)SCC", + "cid": 14459, + "name": "Compound_14459", + "mw": 198.22 + }, + { + "smiles": "CN(C)C(=N)N", + "cid": 14461, + "name": "Compound_14461", + "mw": 87.13 + }, + { + "smiles": "CC(C)C(C)C(C)(C)C", + "cid": 14462, + "name": "Compound_14462", + "mw": 128.26 + }, + { + "smiles": "[C@H]([C@H](C(=O)O)O)(C(=O)O)N", + "cid": 14463, + "name": "Compound_14463", + "mw": 149.1 + }, + { + "smiles": "CS(=O)(=O)OCC(C(C(C(COS(=O)(=O)C)O)O)O)O", + "cid": 14464, + "name": "Compound_14464", + "mw": 338.36 + }, + { + "smiles": "CCN(CC)C(=O)N(CC)CC", + "cid": 14465, + "name": "Compound_14465", + "mw": 172.27 + }, + { + "smiles": "CC[NH+](CC)C(=N)N.[N+](=O)([O-])[O-]", + "cid": 14466, + "name": "Compound_14466", + "mw": 178.19 + }, + { + "smiles": "CCN(CC)C(=N)N", + "cid": 14467, + "name": "Compound_14467", + "mw": 115.18 + }, + { + "smiles": "C(#N)C(=C(C#N)N)N", + "cid": 14468, + "name": "Compound_14468", + "mw": 108.1 + }, + { + "smiles": "CCOC(=O)C(C#N)Br", + "cid": 14469, + "name": "Compound_14469", + "mw": 192.01 + }, + { + "smiles": "CCC(=O)NC", + "cid": 14470, + "name": "Compound_14470", + "mw": 87.12 + }, + { + "smiles": "CNC(=O)C=C", + "cid": 14471, + "name": "Compound_14471", + "mw": 85.11 + }, + { + "smiles": "C(C(=O)NC(C(Br)(Br)Br)O)F", + "cid": 14472, + "name": "Compound_14472", + "mw": 357.8 + }, + { + "smiles": "CC(C)CC(=C)C(=O)C", + "cid": 14473, + "name": "Compound_14473", + "mw": 126.2 + }, + { + "smiles": "C(=C(F)F)(OC(F)(F)F)F", + "cid": 14474, + "name": "Compound_14474", + "mw": 166.02 + }, + { + "smiles": "CCCCCC(C)C(=O)O", + "cid": 14475, + "name": "Compound_14475", + "mw": 144.21 + }, + { + "smiles": "CC(C)(C)[NH2+]C(C)(C)C=C.[Cl-]", + "cid": 14476, + "name": "Compound_14476", + "mw": 177.72 + }, + { + "smiles": "CC(C)(C)NC(C)(C)C=C", + "cid": 14477, + "name": "Compound_14477", + "mw": 141.26 + }, + { + "smiles": "CCC(C)(C)CCC(C)C", + "cid": 14478, + "name": "Compound_14478", + "mw": 142.29 + }, + { + "smiles": "C[Si](CCCC#N)(Cl)Cl", + "cid": 14479, + "name": "Compound_14479", + "mw": 182.13 + }, + { + "smiles": "CC(CCCl)Cl", + "cid": 14480, + "name": "Compound_14480", + "mw": 127.01 + }, + { + "smiles": "COP(=S)(OC)SC(CC(=O)O)C(=O)O", + "cid": 14481, + "name": "Compound_14481", + "mw": 274.26 + }, + { + "smiles": "C(C(=O)NC(C(Cl)Cl)O)F", + "cid": 14482, + "name": "Compound_14482", + "mw": 190.0 + }, + { + "smiles": "CC(=O)NCCS", + "cid": 14484, + "name": "Compound_14484", + "mw": 119.19 + }, + { + "smiles": "CC(=O)SCC(=O)O", + "cid": 14485, + "name": "Compound_14485", + "mw": 134.16 + }, + { + "smiles": "CCCC=CC(=O)O", + "cid": 14486, + "name": "Compound_14486", + "mw": 114.14 + }, + { + "smiles": "CC(C)C[AlH]CC(C)C", + "cid": 14487, + "name": "Compound_14487", + "mw": 142.22 + }, + { + "smiles": "CC(=CCOC(=O)C)C", + "cid": 14489, + "name": "Compound_14489", + "mw": 128.17 + }, + { + "smiles": "C(CCC(=O)O)CCO", + "cid": 14490, + "name": "Compound_14490", + "mw": 132.16 + }, + { + "smiles": "C(CCCS)CCS", + "cid": 14491, + "name": "Compound_14491", + "mw": 150.31 + }, + { + "smiles": "C(CCCCS)CCCS", + "cid": 14493, + "name": "Compound_14493", + "mw": 178.37 + }, + { + "smiles": "C(CCCCCS)CCCCS", + "cid": 14494, + "name": "Compound_14494", + "mw": 206.42 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Hg+2]", + "cid": 14495, + "name": "Compound_14495", + "mw": 763.51 + }, + { + "smiles": "C1CC(=O)C1", + "cid": 14496, + "name": "Compound_14496", + "mw": 70.09 + }, + { + "smiles": "C1CS(=O)(=O)C=C1", + "cid": 14497, + "name": "Compound_14497", + "mw": 118.16 + }, + { + "smiles": "C[C@@H]1CCC[C@@H]1C", + "cid": 14498, + "name": "Compound_14498", + "mw": 98.19 + }, + { + "smiles": "CCC1C(O1)(C)C", + "cid": 14499, + "name": "Compound_14499", + "mw": 100.16 + }, + { + "smiles": "C1CCC(=NO)C1", + "cid": 14500, + "name": "Compound_14500", + "mw": 99.13 + }, + { + "smiles": "C1CC(OC1)CBr", + "cid": 14501, + "name": "Compound_14501", + "mw": 165.03 + }, + { + "smiles": "C=C1CCCCC1", + "cid": 14502, + "name": "Compound_14502", + "mw": 96.17 + }, + { + "smiles": "C1(=C(SSC1=O)Cl)Cl", + "cid": 14503, + "name": "Compound_14503", + "mw": 187.07 + }, + { + "smiles": "CN1C=CC=C1C=O", + "cid": 14504, + "name": "Compound_14504", + "mw": 109.13 + }, + { + "smiles": "CC(=O)C1=CC=CO1", + "cid": 14505, + "name": "Compound_14505", + "mw": 110.11 + }, + { + "smiles": "C1CN1C(=O)N2CC2", + "cid": 14506, + "name": "Compound_14506", + "mw": 112.13 + }, + { + "smiles": "C1CN1S(=O)N2CC2", + "cid": 14507, + "name": "Compound_14507", + "mw": 132.19 + }, + { + "smiles": "CC1=CC=C(N1)C=O", + "cid": 14508, + "name": "Compound_14508", + "mw": 109.13 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg]Br", + "cid": 14509, + "name": "Compound_14509", + "mw": 357.6 + }, + { + "smiles": "C1=CC(=CC=C1N)S", + "cid": 14510, + "name": "Compound_14510", + "mw": 125.2 + }, + { + "smiles": "CC1=CC(=O)CCC1", + "cid": 14511, + "name": "Compound_14511", + "mw": 110.16 + }, + { + "smiles": "C1=C(N=CNC1=O)O", + "cid": 14512, + "name": "Compound_14512", + "mw": 112.09 + }, + { + "smiles": "C1(=C(C(=O)NC1=O)Cl)Cl", + "cid": 14513, + "name": "Compound_14513", + "mw": 165.96 + }, + { + "smiles": "CC1=CC=C(O1)C(=O)C", + "cid": 14514, + "name": "Compound_14514", + "mw": 124.14 + }, + { + "smiles": "CC1CCCCC1CO", + "cid": 14515, + "name": "Compound_14515", + "mw": 128.22 + }, + { + "smiles": "CS(=O)C1=CC=CC=C1", + "cid": 14516, + "name": "Compound_14516", + "mw": 140.21 + }, + { + "smiles": "C1=CC(=CC=C1C#N)F", + "cid": 14517, + "name": "Compound_14517", + "mw": 121.11 + }, + { + "smiles": "CC1(COCOC1)[N+](=O)[O-]", + "cid": 14518, + "name": "Compound_14518", + "mw": 147.13 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC)O", + "cid": 14519, + "name": "Compound_14519", + "mw": 138.17 + }, + { + "smiles": "CC(=O)NC1CCSC1=O", + "cid": 14520, + "name": "Compound_14520", + "mw": 159.21 + }, + { + "smiles": "C[NH+]1CC2CCC(C1)CC2.[I-]", + "cid": 14521, + "name": "Compound_14521", + "mw": 267.15 + }, + { + "smiles": "CN1CC2CCC(C1)CC2", + "cid": 14522, + "name": "Compound_14522", + "mw": 139.24 + }, + { + "smiles": "C1=CC=C(C=C1)[NH2+]CCF.[Cl-]", + "cid": 14523, + "name": "Compound_14523", + "mw": 175.63 + }, + { + "smiles": "C1=CC=C(C=C1)NCCF", + "cid": 14524, + "name": "Compound_14524", + "mw": 139.17 + }, + { + "smiles": "CC1(C2CCC(C2)(C1=O)C)C", + "cid": 14525, + "name": "Compound_14525", + "mw": 152.24 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=O)C=N2", + "cid": 14526, + "name": "Compound_14526", + "mw": 146.15 + }, + { + "smiles": "CCC(CC)C1=CC=CC=C1", + "cid": 14527, + "name": "Compound_14527", + "mw": 148.25 + }, + { + "smiles": "CC(=CC=O)C1=CC=CC=C1", + "cid": 14528, + "name": "Compound_14528", + "mw": 146.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)(C)O", + "cid": 14529, + "name": "Compound_14529", + "mw": 150.22 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)O)O", + "cid": 14530, + "name": "Compound_14530", + "mw": 152.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)[As]=O", + "cid": 14531, + "name": "Compound_14531", + "mw": 212.04 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)N)N", + "cid": 14532, + "name": "Compound_14532", + "mw": 152.2 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)O)N", + "cid": 14533, + "name": "Compound_14533", + "mw": 151.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2[NH3+])O.[Cl-]", + "cid": 14534, + "name": "Compound_14534", + "mw": 195.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N)O", + "cid": 14535, + "name": "Compound_14535", + "mw": 159.19 + }, + { + "smiles": "CC1=CC(=NC2=CC=CC=C12)C", + "cid": 14536, + "name": "Compound_14536", + "mw": 157.22 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O", + "cid": 14537, + "name": "Compound_14537", + "mw": 247.89 + }, + { + "smiles": "C1=CC=C(C=C1)C2N=NC(=O)O2", + "cid": 14538, + "name": "Compound_14538", + "mw": 162.15 + }, + { + "smiles": "C1CC2CCC1CN(C2)CC#N", + "cid": 14540, + "name": "Compound_14540", + "mw": 164.25 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C(=O)O", + "cid": 14541, + "name": "Compound_14541", + "mw": 162.19 + }, + { + "smiles": "CC(=CCC1=CC=C(C=C1)O)C", + "cid": 14543, + "name": "Compound_14543", + "mw": 162.23 + }, + { + "smiles": "C1=CC=C(C=C1)[NH+](CCF)CCF.[Cl-]", + "cid": 14544, + "name": "Compound_14544", + "mw": 221.68 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCF)CCF", + "cid": 14545, + "name": "Compound_14545", + "mw": 185.22 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)O", + "cid": 14546, + "name": "Compound_14546", + "mw": 217.05 + }, + { + "smiles": "C1=CC=NC(=C1)NC2=CC=CC=N2", + "cid": 14547, + "name": "Compound_14547", + "mw": 171.2 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC(=O)O)Cl)Cl", + "cid": 14548, + "name": "Compound_14548", + "mw": 217.05 + }, + { + "smiles": "CC1C(C2=CC=CC=C2C1(C)C)(C)C", + "cid": 14549, + "name": "Compound_14549", + "mw": 188.31 + }, + { + "smiles": "C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Cl", + "cid": 14550, + "name": "Compound_14550", + "mw": 207.62 + }, + { + "smiles": "CC(CC1=CNC2=C1C(=CC=C2)Cl)[NH3+].[Cl-]", + "cid": 14551, + "name": "Compound_14551", + "mw": 245.15 + }, + { + "smiles": "C1=CC2=C3C=CC=C[NH+]3C=C[NH+]2C=C1.[Br-].[Br-]", + "cid": 14552, + "name": "Compound_14552", + "mw": 344.05 + }, + { + "smiles": "C1=CC2=C3C=CC=CN3C=CN2C=C1", + "cid": 14553, + "name": "Compound_14553", + "mw": 182.23 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C(=O)C(Cl)Cl", + "cid": 14554, + "name": "Compound_14554", + "mw": 292.38 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)Cl)[NH3+].[Cl-]", + "cid": 14555, + "name": "Compound_14555", + "mw": 245.15 + }, + { + "smiles": "CC(CC1=CNC2=C1C=CC(=C2)Cl)[NH3+].[Cl-]", + "cid": 14556, + "name": "Compound_14556", + "mw": 245.15 + }, + { + "smiles": "CC(CC1=CNC2=C1C=CC(=C2)Cl)N", + "cid": 14557, + "name": "Compound_14557", + "mw": 208.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O", + "cid": 14558, + "name": "Compound_14558", + "mw": 187.2 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)[O-])SSCC[NH3+]", + "cid": 14559, + "name": "Compound_14559", + "mw": 229.33 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)SSCCN", + "cid": 14560, + "name": "Compound_14560", + "mw": 229.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)[NH3+].[Cl-]", + "cid": 14561, + "name": "Compound_14561", + "mw": 221.69 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)N", + "cid": 14562, + "name": "Compound_14562", + "mw": 185.23 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=C1[N+](=O)[O-]", + "cid": 14563, + "name": "Compound_14563", + "mw": 187.2 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CC=C(C=C2)N", + "cid": 14564, + "name": "Compound_14564", + "mw": 183.25 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)O)N", + "cid": 14565, + "name": "Compound_14565", + "mw": 185.23 + }, + { + "smiles": "COC(=O)CNC(=O)C1=CC=CC=C1", + "cid": 14566, + "name": "Compound_14566", + "mw": 193.2 + }, + { + "smiles": "CC(=NOCC(=O)O)C1=CC=CC=C1", + "cid": 14567, + "name": "Compound_14567", + "mw": 193.2 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl", + "cid": 14568, + "name": "Compound_14568", + "mw": 235.65 + }, + { + "smiles": "CC1=CC(=CC=C1)NC2=CC=CC=C2", + "cid": 14569, + "name": "Compound_14569", + "mw": 183.25 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)Cl", + "cid": 14570, + "name": "Compound_14570", + "mw": 203.67 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", + "cid": 14572, + "name": "Compound_14572", + "mw": 229.26 + }, + { + "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)Cl", + "cid": 14573, + "name": "Compound_14573", + "mw": 228.68 + }, + { + "smiles": "CCC(CC1=CNC2=C1C(=CC=C2)Cl)[NH3+].[Cl-]", + "cid": 14574, + "name": "Compound_14574", + "mw": 259.18 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N)I)CCC(=O)O)I", + "cid": 14575, + "name": "Compound_14575", + "mw": 542.88 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)O)I)C=CC(=O)O)I", + "cid": 14576, + "name": "Compound_14576", + "mw": 541.85 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NOC(=N2)C(Cl)(Cl)Cl", + "cid": 14577, + "name": "Compound_14577", + "mw": 263.51 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC(C(Cl)Cl)O)F", + "cid": 14578, + "name": "Compound_14578", + "mw": 252.07 + }, + { + "smiles": "COC1=C(C=CC(=C1)C(C(CO)O)O)O", + "cid": 14579, 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"C1CC2=CC=CC=C2C(=O)C3=CC=CC=C31", + "cid": 14589, + "name": "Compound_14589", + "mw": 208.26 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(COC(=O)N)(Cl)Cl)O", + "cid": 14590, + "name": "Compound_14590", + "mw": 264.11 + }, + { + "smiles": "CCCC(CC1=CC=CC=C1)N2CCCC2.Cl", + "cid": 14591, + "name": "Compound_14591", + "mw": 253.82 + }, + { + "smiles": "CCCC(CC1=CC=CC=C1)N2CCCC2", + "cid": 14592, + "name": "Compound_14592", + "mw": 217.36 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])N", + "cid": 14593, + "name": "Compound_14593", + "mw": 214.22 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)NC(C(Cl)Cl)O)F", + "cid": 14594, + "name": "Compound_14594", + "mw": 266.1 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", + "cid": 14596, + "name": "Compound_14596", + "mw": 350.2 + }, + { + "smiles": "COC(=O)CCC1=CC(=CC=C1)NCCF.Cl", + "cid": 14597, + "name": "Compound_14597", + "mw": 261.72 + }, + { + "smiles": "COC(=O)CCC1=CC(=CC=C1)NCCF", + "cid": 14598, + "name": "Compound_14598", + "mw": 225.26 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)C(=O)CN(C)C)C)C", + "cid": 14599, + "name": "Compound_14599", + "mw": 238.38 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CC(=O)N(C)C)C)C.[Cl-]", + "cid": 14600, + "name": "Compound_14600", + "mw": 274.84 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC(=O)N(C)C)C)C", + "cid": 14601, + "name": "Compound_14601", + "mw": 238.38 + }, + { + "smiles": "CCOC(=O)C[NH+]1CC2CCC(C1)(C2(C)C)C.[Cl-]", + "cid": 14602, + "name": "Compound_14602", + "mw": 275.82 + }, + { + "smiles": "CCOC(=O)CN1CC2CCC(C1)(C2(C)C)C", + "cid": 14603, + "name": "Compound_14603", + "mw": 239.36 + }, + { + "smiles": "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", + "cid": 14604, + "name": "Compound_14604", + "mw": 257.31 + }, + { + "smiles": "CC[NH+](CCBr)CC1=CC=CC2=CC=CC=C21.[Br-]", + "cid": 14606, + "name": "Compound_14606", + "mw": 373.13 + }, + { + "smiles": "CCN(CCBr)CC1=CC=CC2=CC=CC=C21", + "cid": 14607, + "name": "Compound_14607", + "mw": 292.22 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 14608, + "name": "Compound_14608", + "mw": 284.23 + }, + { + "smiles": "CCN(CCCl)CC1=CC=CC2=CC=CC=C21", + "cid": 14609, + "name": "Compound_14609", + "mw": 247.77 + }, + { + "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)[N+](=O)[O-]", + "cid": 14610, + "name": "Compound_14610", + "mw": 226.23 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2O", + "cid": 14611, + "name": "Compound_14611", + "mw": 224.26 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C2=CC=CC=C2)[N+](=O)[O-]", + "cid": 14612, + "name": "Compound_14612", + "mw": 225.25 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 14613, + "name": "Compound_14613", + "mw": 275.18 + }, + { + "smiles": "CC[NH+](CC)CC1=NOC(=C1)C2=CC=CC=C2.[Cl-]", + "cid": 14614, + "name": "Compound_14614", + "mw": 266.77 + }, + { + "smiles": "CCN(CC)CC1=NOC(=C1)C2=CC=CC=C2", + "cid": 14615, + "name": "Compound_14615", + "mw": 230.31 + }, + { + "smiles": "C1CC[NH+](C1)CC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", + "cid": 14616, + "name": "Compound_14616", + "mw": 264.76 + }, + { + "smiles": "C1CCN(C1)CC2=CC(=NO2)C3=CC=CC=C3", + "cid": 14617, + "name": "Compound_14617", + "mw": 228.29 + }, + { + "smiles": "C1CC[NH+](C1)CC2=NOC(=C2)C3=CC=CC=C3.[Cl-]", + "cid": 14618, + "name": "Compound_14618", + "mw": 264.76 + }, + { + "smiles": "C1CCN(C1)CC2=NOC(=C2)C3=CC=CC=C3", + "cid": 14619, + "name": "Compound_14619", + "mw": 228.3 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 14620, + "name": "Compound_14620", + "mw": 284.23 + }, + { + "smiles": "CCN(CCCl)CC1=CC2=CC=CC=C2C=C1", + "cid": 14621, + "name": "Compound_14621", + "mw": 247.77 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)N=C(N)N=C(N)N", + "cid": 14623, + "name": "Compound_14623", + "mw": 227.27 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3", + "cid": 14624, + "name": "Compound_14624", + "mw": 223.28 + }, + { + "smiles": "CC(C(=O)[NH+](C)C)N1CC2CCC(C1)(C2(C)C)C.[Cl-]", + "cid": 14626, + "name": "Compound_14626", + "mw": 288.86 + }, + { + "smiles": "CC(C(=O)N(C)C)N1CC2CCC(C1)(C2(C)C)C", + "cid": 14627, + "name": "Compound_14627", + "mw": 252.4 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=CC=C3)C)C.[Cl-]", + "cid": 14628, + "name": "Compound_14628", + "mw": 279.86 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=CC=C3)C)C", + "cid": 14629, + "name": "Compound_14629", + "mw": 243.39 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 14630, + "name": "Compound_14630", + "mw": 317.18 + }, + { + "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C", + "cid": 14631, + "name": "Compound_14631", + "mw": 248.32 + }, + { + "smiles": "C1CC[NH+](CC1)CCN2C3=CC=CC=C3OC2=O.[Cl-]", + "cid": 14632, + "name": "Compound_14632", + "mw": 282.77 + }, + { + "smiles": "C1CCN(CC1)CCN2C3=CC=CC=C3OC2=O", + "cid": 14633, + "name": "Compound_14633", + "mw": 246.31 + }, + { + "smiles": "CC1=CC(=CC(=C1CC2=NCC[NH2+]2)C)C(C)(C)C.[Cl-]", + "cid": 14634, + "name": "Compound_14634", + "mw": 280.84 + }, + { + "smiles": "C1CC[NH+](CC1)CC2=CC(=NO2)C3=CC=CC=C3.[Cl-]", + "cid": 14635, + "name": "Compound_14635", + "mw": 278.78 + }, + { + "smiles": "C1CCN(CC1)CC2=CC(=NO2)C3=CC=CC=C3", + "cid": 14636, + "name": "Compound_14636", + "mw": 242.32 + }, + { + "smiles": "CC[NH+](CC)CCC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", + "cid": 14637, + "name": "Compound_14637", + "mw": 281.79 + }, + { + "smiles": "C1CC[NH+](C1)CCC2=NOC(=C2)C3=CC=CC=C3.[Cl-]", + "cid": 14638, + "name": "Compound_14638", + "mw": 278.78 + }, + { + "smiles": "C1CCN(C1)CCC2=NOC(=C2)C3=CC=CC=C3", + "cid": 14639, + "name": "Compound_14639", + "mw": 242.32 + }, + { + "smiles": "C1CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", + "cid": 14640, + "name": "Compound_14640", + "mw": 285.79 + }, + { + "smiles": "C1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", + "cid": 14641, + "name": "Compound_14641", + "mw": 249.33 + }, + { + "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)O", + "cid": 14642, + "name": "Compound_14642", + "mw": 250.34 + }, + { + "smiles": "CC[NH+](CC)CC#CCNC(=O)C1=CC=CC=C1.[Cl-]", + "cid": 14643, + "name": "Compound_14643", + "mw": 280.8 + }, + { + "smiles": "CCN(CC)CC#CCNC(=O)C1=CC=CC=C1", + "cid": 14644, + "name": "Compound_14644", + "mw": 244.34 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=C(C=C3)Cl)C)C.[Cl-]", + "cid": 14646, + "name": "Compound_14646", + "mw": 314.3 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=C(C=C3)Cl)C)C", + "cid": 14647, + "name": "Compound_14647", + "mw": 277.84 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CC3=CC=C(C=C3)[NH3+])C)C.[Cl-].[Cl-]", + "cid": 14648, + "name": "Compound_14648", + "mw": 331.33 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC3=CC=C(C=C3)N)C)C", + "cid": 14649, + "name": "Compound_14649", + "mw": 258.41 + }, + { + "smiles": "CNC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O", + "cid": 14650, + "name": "Compound_14650", + "mw": 252.27 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2", + "cid": 14652, + "name": "Compound_14652", + "mw": 272.33 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)N(CCF)CCCl", + "cid": 14653, + "name": "Compound_14653", + "mw": 288.75 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 14654, + "name": "Compound_14654", + "mw": 253.26 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 14655, + "name": "Compound_14655", + "mw": 276.27 + }, + { + "smiles": "C1=CC=C(C=C1)[NH+](C2=CC=CC=C2)C(=N)N.[N+](=O)([O-])[O-]", + "cid": 14656, + "name": "Compound_14656", + "mw": 274.28 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=N)N", + "cid": 14657, + "name": "Compound_14657", + "mw": 211.27 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)N)C3=CC=CC=C3", + "cid": 14659, + "name": "Compound_14659", + "mw": 267.29 + }, + { + "smiles": "CC(C)C(CCN1CCOCC1)(C#N)C2=CC=CC=C2", + "cid": 14660, + "name": "Compound_14660", + "mw": 272.39 + }, + { + "smiles": "CCC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 14661, + "name": "Compound_14661", + "mw": 266.39 + }, + { + "smiles": "CCOP(=S)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", + "cid": 14662, + "name": "Compound_14662", + "mw": 375.64 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C(C(C)O)[NH+](C)C.[Cl-]", + "cid": 14664, + "name": "Compound_14664", + "mw": 316.83 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C(C(C)O)N(C)C", + "cid": 14665, + "name": "Compound_14665", + "mw": 280.37 + }, + { + "smiles": "CC12CCCC[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C", + "cid": 14666, + "name": "Compound_14666", + "mw": 276.46 + }, + { + "smiles": "C[NH2+]CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Cl-]", + "cid": 14667, + "name": "Compound_14667", + "mw": 299.85 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C.Cl", + "cid": 14668, + "name": "Compound_14668", + "mw": 321.88 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.Cl", + "cid": 14669, + "name": "Compound_14669", + "mw": 321.88 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", + "cid": 14670, + "name": "Compound_14670", + "mw": 285.42 + }, + { + "smiles": "CCCC(=O)NC1=C(C(=C(C=C1I)I)OCC(=O)O)I", + "cid": 14671, + "name": "Compound_14671", + "mw": 614.94 + }, + { + "smiles": "CC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C", + "cid": 14672, + "name": "Compound_14672", + "mw": 277.38 + }, + { + "smiles": "C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=CS3", + "cid": 14673, + "name": "Compound_14673", + "mw": 305.49 + }, + { + "smiles": "C1CCC2(CC1)CCN(CC2)CCOC3=CC=C(C=C3)F", + "cid": 14674, + "name": "Compound_14674", + "mw": 291.41 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl", + "cid": 14675, + "name": "Compound_14675", + "mw": 315.84 + }, + { + "smiles": "CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl", + "cid": 14676, + "name": "Compound_14676", + "mw": 332.9 + }, + { + "smiles": "CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42", + "cid": 14677, + "name": "Compound_14677", + "mw": 296.44 + }, + { + "smiles": "COC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)O", + "cid": 14678, + "name": "Compound_14678", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC2=CC=CC=C2F)C3=CC=CC=C3", + "cid": 14680, + "name": "Compound_14680", + "mw": 274.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)Cl)C3=CC=CC=C3", + "cid": 14681, + "name": "Compound_14681", + "mw": 290.79 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)F)C3=CC=CC=C3", + "cid": 14682, + "name": "Compound_14682", + "mw": 274.34 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=C3C(=N2)N=C(C(=N3)C(=O)N)N)N", + "cid": 14683, + "name": "Compound_14683", + "mw": 281.28 + }, + { + "smiles": "C1C=NC(=N1)CN2CC3=CC=CC=C3CC4=CC=CC=C42", + "cid": 14684, + "name": "Compound_14684", + "mw": 275.36 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)OC3=CC=CC=C3", + "cid": 14685, + "name": "Compound_14685", + "mw": 280.29 + }, + { + "smiles": "C1CCC2(CC1)CCN(CC2)CCCOC3=CC=C(C=C3)F", + "cid": 14686, + "name": "Compound_14686", + "mw": 305.44 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O", + "cid": 14687, + "name": "Compound_14687", + "mw": 300.44 + }, + { + "smiles": "CC12CCC3C(C1C[C@H](C2O)O)CCC4=CC(=C(C=C34)O)O", + "cid": 14688, + "name": "Compound_14688", + "mw": 304.39 + }, + { + "smiles": "CC(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 14689, + "name": "Compound_14689", + "mw": 292.43 + }, + { + "smiles": "CN1CC2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31", + "cid": 14690, + "name": "Compound_14690", + "mw": 292.43 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 14691, + "name": "Compound_14691", + "mw": 286.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NN=CC3=CNC4=CC=CC=C43", + "cid": 14692, + "name": "Compound_14692", + "mw": 286.34 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O.CN(C)CCO", + "cid": 14694, + "name": "Compound_14694", + "mw": 343.47 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O", + "cid": 14695, + "name": "Compound_14695", 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"C1=CC=C(C=C1)C2=NN=C(S2)C3=CC=CC=C3", + "cid": 15080, + "name": "Compound_15080", + "mw": 238.32 + }, + { + "smiles": "CC1CN(CC(O1)C)N=O", + "cid": 15081, + "name": "Compound_15081", + "mw": 144.17 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)CC(=O)N)I)CCC(=O)O)I", + "cid": 15082, + "name": "Compound_15082", + "mw": 584.92 + }, + { + "smiles": "CN(C)CCC1COC2=CC=CC=C2O1", + "cid": 15083, + "name": "Compound_15083", + "mw": 207.27 + }, + { + "smiles": "CCN(CC)CCC1COC2=CC=CC=C2O1", + "cid": 15084, + "name": "Compound_15084", + "mw": 235.33 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC1=CC=CC=C1", + "cid": 15085, + "name": "Compound_15085", + "mw": 302.55 + }, + { + "smiles": "CCCCCCCCCCCCCCC1=CC=CC=C1", + "cid": 15086, + "name": "Compound_15086", + "mw": 274.49 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)C(C)(C)C", + "cid": 15087, + "name": "Compound_15087", + "mw": 246.44 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)C(=O)OC", + "cid": 15088, + "name": "Compound_15088", + "mw": 194.19 + }, + { 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"smiles": "CCCC[Sn](CCCC)(CCCC)CCCC", + "cid": 15098, + "name": "Compound_15098", + "mw": 347.18 + }, + { + "smiles": "CCCCCCCCCCCCNCCC(=O)O", + "cid": 15099, + "name": "Compound_15099", + "mw": 257.42 + }, + { + "smiles": "CC1=C(N=C(C=C1)C)C", + "cid": 15100, + "name": "Compound_15100", + "mw": 121.18 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC(=N2)C", + "cid": 15101, + "name": "Compound_15101", + "mw": 157.22 + }, + { + "smiles": "CC1=CCN(CC1)CCN=C(N)N", + "cid": 15102, + "name": "Compound_15102", + "mw": 182.27 + }, + { + "smiles": "C[Se]CCC(C(=O)O)N", + "cid": 15103, + "name": "Compound_15103", + "mw": 196.11 + }, + { + "smiles": "C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N", + "cid": 15104, + "name": "Compound_15104", + "mw": 334.09 + }, + { + "smiles": "CC(=C)C(=O)OCCOC=C", + "cid": 15105, + "name": "Compound_15105", + "mw": 156.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl", + "cid": 15106, + "name": "Compound_15106", + "mw": 259.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NCCN", + "cid": 15107, + "name": "Compound_15107", + "mw": 186.26 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)[NH3+])N(CCCl)CCCl.[Cl-]", + "cid": 15108, + "name": "Compound_15108", + "mw": 341.67 + }, + { + "smiles": "COC1=C(C(=CC=C1)OC)C(=O)O", + "cid": 15109, + "name": "Compound_15109", + "mw": 182.17 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC(=O)C2=CC=CC=C2OC(=O)C", + "cid": 15110, + "name": "Compound_15110", + "mw": 342.3 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)N", + "cid": 15111, + "name": "Compound_15111", + "mw": 203.2 + }, + { + "smiles": "CN(C)C#N", + "cid": 15112, + "name": "Compound_15112", + "mw": 70.09 + }, + { + "smiles": "C1COCCN1C(=O)C2=CC=CC=C2", + "cid": 15114, + "name": "Compound_15114", + "mw": 191.23 + }, + { + "smiles": "COC(=S)SSC(=S)OC", + "cid": 15115, + "name": "Compound_15115", + "mw": 214.36 + }, + { + "smiles": "CC(=O)C1=CSC=C1", + "cid": 15116, + "name": "Compound_15116", + "mw": 126.18 + }, + { + "smiles": "CC1COS(=O)O1", + "cid": 15117, + "name": "Compound_15117", + "mw": 122.14 + }, + { + "smiles": "C1CC2=C(C1)C=C(C=C2)O", + "cid": 15118, + "name": "Compound_15118", + "mw": 134.18 + }, + { + "smiles": "CCCOCC=C", + "cid": 15119, + "name": "Compound_15119", + "mw": 100.16 + }, + { + "smiles": "COC(=O)CCCCCCCCCCCC(=O)OC", + "cid": 15120, + "name": "Compound_15120", + "mw": 272.38 + }, + { + "smiles": "CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC", + "cid": 15121, + "name": "Compound_15121", + "mw": 302.41 + }, + { + "smiles": "C(C=CCCl)Cl", + "cid": 15122, + "name": "Compound_15122", + "mw": 125.0 + }, + { + "smiles": "C=CCN=C=O", + "cid": 15123, + "name": "Compound_15123", + "mw": 83.09 + }, + { + "smiles": "CN(C)CCC1=CNC2=C1C=CC(=C2)O", + "cid": 15124, + "name": "Compound_15124", + "mw": 204.27 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]", + "cid": 15126, + "name": "Compound_15126", + "mw": 529.47 + }, + 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"smiles": "C=CCN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", + "cid": 15136, + "name": "Compound_15136", + "mw": 293.37 + }, + { + "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)F", + "cid": 15137, + "name": "Compound_15137", + "mw": 226.25 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=C(C=C2)F", + "cid": 15138, + "name": "Compound_15138", + "mw": 315.35 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 15139, + "name": "Compound_15139", + "mw": 356.44 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)NC#N)Cl", + "cid": 15140, + "name": "Compound_15140", + "mw": 194.62 + }, + { + "smiles": "CCC(C)C1=C(C=C(C=C1)C)C", + "cid": 15141, + "name": "Compound_15141", + "mw": 162.28 + }, + { + "smiles": "CN1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 15142, + "name": "Compound_15142", + "mw": 181.24 + }, + { + "smiles": "C=CN1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 15143, + "name": "Compound_15143", + "mw": 193.25 + }, + { + "smiles": "C1CCNC(C1)CCO", + "cid": 15144, + "name": "Compound_15144", + "mw": 129.2 + }, + { + "smiles": "CC1=CCCO1", + "cid": 15145, + "name": "Compound_15145", + "mw": 84.12 + }, + { + "smiles": "CC(CC(=O)OC)O", + "cid": 15146, + "name": "Compound_15146", + "mw": 118.13 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)F)F", + "cid": 15147, + "name": "Compound_15147", + "mw": 132.08 + }, + { + "smiles": "CCOP(=O)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", + "cid": 15148, + "name": "Compound_15148", + "mw": 349.28 + }, + { + "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2OC(=O)C45CC6CC(C4)CC(C6)C5)CCC7=CC(=O)CCC37", + "cid": 15149, + "name": "Compound_15149", + "mw": 436.64 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C5C=CC6=C7C5=C4C=CC7=CC=C6", + "cid": 15151, + "name": "Compound_15151", + "mw": 367.45 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CF)N(CCCl)CCCl", + "cid": 15152, + "name": "Compound_15152", + "mw": 293.17 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC=C(C=C2)F", + "cid": 15154, + "name": "Compound_15154", + "mw": 230.24 + }, + { + "smiles": "C1CC2(C1)CC(=O)NC2=O", + "cid": 15155, + "name": "Compound_15155", + "mw": 139.15 + }, + { + "smiles": "CCOP(=S)(CC)Cl", + "cid": 15156, + "name": "Compound_15156", + "mw": 172.62 + }, + { + "smiles": "CCP(Cl)Cl", + "cid": 15157, + "name": "Compound_15157", + "mw": 130.94 + }, + { + "smiles": "CCOP(=O)(Cl)Cl", + "cid": 15158, + "name": "Compound_15158", + "mw": 162.94 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5", + "cid": 15159, + "name": "Compound_15159", + "mw": 330.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NCC(=O)NO", + "cid": 15160, + "name": "Compound_15160", + "mw": 194.19 + }, + { + "smiles": "CCC1=C(NC(=C1C)C(=O)C)C", + "cid": 15162, + "name": "Compound_15162", + "mw": 165.24 + }, + { + "smiles": "CC1=CNC(=C1C(=O)C)C", + "cid": 15163, + "name": "Compound_15163", + "mw": 137.18 + }, + { + "smiles": "C1CCCCCC=CCCCC1", + "cid": 15164, + "name": "Compound_15164", + "mw": 166.31 + }, + { + "smiles": "CC(C12CC3CC(C1)CC(C3)C2)N.Cl", + "cid": 15165, + "name": "Compound_15165", + "mw": 215.77 + }, + { + "smiles": "C1CCCCC(CCCC1)O", + "cid": 15166, + "name": "Compound_15166", + "mw": 156.27 + }, + { + "smiles": "CC1CCCCCCC1", + "cid": 15167, + "name": "Compound_15167", + "mw": 126.24 + }, + { + "smiles": "CC(=O)O[C@H]1C=C[C@H]2C3CC4=C5[C@]2(C1OC5=C(C=C4)OC(=O)C)CC[NH+]3C.[Cl-]", + "cid": 15168, + "name": "Compound_15168", + "mw": 405.88 + }, + { + "smiles": "CC(=O)O[C@H]1C=C[C@H]2C3CC4=C5[C@]2(C1OC5=C(C=C4)OC(=O)C)CCN3C", + "cid": 15169, + "name": "Compound_15169", + "mw": 369.42 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)Cl)O", + "cid": 15171, + "name": "Compound_15171", + "mw": 185.61 + }, + { + "smiles": "CC(C=CC1=CC=CC=C1)O", + "cid": 15172, + "name": "Compound_15172", + "mw": 148.2 + }, + { + "smiles": "COC1=CC=CC=C1C=CC=O", + "cid": 15173, + "name": "Compound_15173", + "mw": 162.19 + }, + { + "smiles": "CC(CCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", + "cid": 15174, + "name": "Compound_15174", + "mw": 310.44 + }, + { + "smiles": "CC(CCN1CCOCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", + "cid": 15175, + "name": "Compound_15175", + "mw": 312.41 + }, + { + "smiles": "CCC(C)[NH2+]CC(C1=CC2=C(CCCC2)C=C1)O.[Cl-]", + "cid": 15176, + "name": "Compound_15176", + "mw": 283.84 + }, + { + "smiles": "CCC(C)NCC(C1=CC2=C(CCCC2)C=C1)O", + "cid": 15177, + "name": "Compound_15177", + "mw": 247.38 + }, + { + "smiles": "CN(CC#C)C1CCC2=CC=CC=C12.Cl", + "cid": 15178, + "name": "Compound_15178", + "mw": 221.73 + }, + { + "smiles": "CN(CC#C)C1CCC2=CC=CC=C12", + "cid": 15179, + "name": "Compound_15179", + "mw": 185.27 + }, + { + "smiles": "CC(=O)SC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 15180, + "name": "Compound_15180", + "mw": 292.23 + }, + { + "smiles": "CCCC1(CC[NH+](C1)CCOCCO)C2=CC(=CC=C2)OC.[Cl-]", + "cid": 15181, + "name": "Compound_15181", + "mw": 343.89 + }, + { + "smiles": "CCCC1(CCN(C1)CCOCCO)C2=CC(=CC=C2)OC", + "cid": 15182, + "name": "Compound_15182", + "mw": 307.43 + }, + { + "smiles": "CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO", + "cid": 15184, + "name": "Compound_15184", + "mw": 474.51 + }, + { + "smiles": "CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)OC(=O)C)C", + "cid": 15185, + "name": "Compound_15185", + "mw": 323.39 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C4=CC=CC=C4", + "cid": 15186, + "name": "Compound_15186", + "mw": 386.4 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 15187, + "name": "Compound_15187", + "mw": 356.38 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)OC3=CC=CC=C32)C4=CC=C(C=C4)OC", + "cid": 15189, + "name": "Compound_15189", + "mw": 386.4 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O", + "cid": 15190, + "name": "Compound_15190", + "mw": 446.5 + }, + { + "smiles": "CCC(C)C(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 15191, + "name": "Compound_15191", + "mw": 294.44 + }, + { + "smiles": "CCCCCCCCCCCCS(=O)(=O)O", + "cid": 15192, + "name": "Compound_15192", + "mw": 250.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3F", + "cid": 15193, + "name": "Compound_15193", + "mw": 198.2 + }, + { + "smiles": "C(C(=O)F)F", + "cid": 15194, + "name": "Compound_15194", + "mw": 80.03 + }, + { + "smiles": "CC(=O)OC=CC=C", + "cid": 15195, + "name": "Compound_15195", + "mw": 112.13 + }, + { + "smiles": "CC=CC=CCOC(=O)C", + "cid": 15196, + "name": "Compound_15196", + "mw": 140.18 + }, + { + "smiles": "COC1=CC=C(C=C1)N=O", + "cid": 15197, + "name": "Compound_15197", + "mw": 137.14 + }, + { + "smiles": "C[N+](C)(C)CC=C.[Cl-]", + "cid": 15198, + "name": "Compound_15198", + "mw": 135.64 + }, + { + "smiles": "CC1CCC1=O", + "cid": 15199, + "name": "Compound_15199", + "mw": 84.12 + }, + { + "smiles": "C(C(CO)O)C(CO)(C(=O)O)O", + "cid": 15200, + "name": "Compound_15200", + "mw": 180.16 + }, + { + "smiles": "CCNCC.CCN(CC)C(=S)S", + "cid": 15201, + "name": "Compound_15201", + "mw": 222.42 + }, + { + "smiles": "C1CCC(C1)C2=CC=C(C=C2)O", + "cid": 15202, + "name": "Compound_15202", + "mw": 162.23 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 15203, + "name": "Compound_15203", + "mw": 210.32 + }, + { + "smiles": "COC1=CC=CC(=C1OC)C(=O)O", + "cid": 15204, + "name": "Compound_15204", + "mw": 182.17 + }, + { + "smiles": "CCN(CC)C(=O)CCC(=O)O", + "cid": 15205, + "name": "Compound_15205", + "mw": 173.21 + }, + { + "smiles": "C(C(CBr)(CBr)CBr)O", + "cid": 15206, + "name": "Compound_15206", + "mw": 324.84 + }, + { + "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]", + "cid": 15207, + "name": "Compound_15207", + "mw": 181.15 + }, + { + "smiles": "C=CCOCC(F)(F)F", + "cid": 15208, + "name": "Compound_15208", + "mw": 140.1 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F", + "cid": 15209, + "name": "Compound_15209", + "mw": 436.52 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)O", + "cid": 15210, + "name": "Compound_15210", + "mw": 230.29 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2CC(=O)O", + "cid": 15211, + "name": "Compound_15211", + "mw": 244.31 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=CC=CC=C13", + "cid": 15212, + "name": "Compound_15212", + "mw": 299.44 + }, + { + "smiles": "CCCC[Sn](C)(C)CCCC", + "cid": 15213, + "name": "Compound_15213", + "mw": 263.01 + }, + { + "smiles": "CCCC[Sn](C)(CCCC)CCCC", + "cid": 15214, + "name": "Compound_15214", + "mw": 305.09 + }, + { + "smiles": "CC(C)COC(=O)C1=CC(=CC=C1)C(=O)OCC(C)C", + "cid": 15215, + "name": "Compound_15215", + "mw": 278.35 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 15216, + "name": "Compound_15216", + "mw": 244.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", + "cid": 15217, + "name": "Compound_15217", + "mw": 247.68 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCCCCCC[CH2-].[Al+3]", + "cid": 15218, + "name": "Compound_15218", + "mw": 871.63 + }, + { + "smiles": "CCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCC[CH2-].[Al+3]", + "cid": 15219, + "name": "Compound_15219", + "mw": 619.14 + }, + { + "smiles": "CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].[Al+3]", + "cid": 15220, + "name": "Compound_15220", + "mw": 534.98 + }, + { + "smiles": "C(C(C(CBr)Br)Br)Br", + "cid": 15221, + "name": "Compound_15221", + "mw": 373.71 + }, + { + "smiles": "CCCC(=O)OC1CCC(CC1)N2CCCCC2", + "cid": 15222, + "name": "Compound_15222", + "mw": 253.39 + }, + { + "smiles": "CC(C)C(=O)OC1CCC(CC1)N2CCCCC2", + "cid": 15223, + "name": "Compound_15223", + "mw": 253.39 + }, + { + "smiles": "CC(C)C(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", + "cid": 15224, + "name": "Compound_15224", + "mw": 289.85 + }, + { + "smiles": "CC(C)CC(=O)OC1CCC(CC1)N2CCCCC2", + "cid": 15225, + "name": "Compound_15225", + "mw": 267.41 + }, + { + "smiles": "CC(C)CC(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", + "cid": 15226, + "name": "Compound_15226", + "mw": 303.87 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)N3CCCCC3", + "cid": 15227, + "name": "Compound_15227", + "mw": 377.48 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)[NH+]3CCCCC3.[Cl-]", + "cid": 15228, + "name": "Compound_15228", + "mw": 413.94 + }, + { + "smiles": "CCCCCCCCCC(=O)CC", + "cid": 15229, + "name": "Compound_15229", + "mw": 184.32 + }, + { + "smiles": "C(CCN=C=S)CCF", + "cid": 15230, + "name": "Compound_15230", + "mw": 147.22 + }, + { + "smiles": "C(CCl)OC(=O)CF", + "cid": 15231, + "name": "Compound_15231", + "mw": 140.54 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", + "cid": 15232, + "name": "Compound_15232", + "mw": 909.14 + }, + { + "smiles": "CCCCOC(=O)NC1=CC=CC=C1", + "cid": 15233, + "name": "Compound_15233", + "mw": 193.25 + }, + { + "smiles": "CC(C)(C)C(=O)OC(=O)C(C)(C)C", + "cid": 15234, + "name": "Compound_15234", + "mw": 186.25 + }, + { + "smiles": "CC(C)C(C(=O)C)C(=O)C", + "cid": 15235, + "name": "Compound_15235", + "mw": 142.2 + }, + { + "smiles": "CC1=C2CSC3=CC=CC=C3C2=NC4=CC=CC=C14", + "cid": 15236, + "name": "Compound_15236", + "mw": 263.37 + }, + { + "smiles": "C1=CC(=CC(=C1)F)CN(CCCl)CCCl", + "cid": 15238, + "name": "Compound_15238", + "mw": 250.14 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)F", + "cid": 15239, + "name": "Compound_15239", + "mw": 250.14 + }, + { + "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)F", + "cid": 15240, + "name": "Compound_15240", + "mw": 250.14 + }, + { + "smiles": "C1=CC(=CC=C1N=C=S)F", + "cid": 15241, + "name": "Compound_15241", + "mw": 153.18 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CF)C)O)F)C)F)C", + "cid": 15242, + "name": "Compound_15242", + "mw": 454.49 + }, + { + "smiles": "C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 15243, + "name": "Compound_15243", + "mw": 346.07 + }, + { + "smiles": "C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 15244, + "name": "Compound_15244", + "mw": 226.07 + }, + { + "smiles": "C(CCCCl)CCF", + "cid": 15245, + "name": "Compound_15245", + "mw": 138.61 + }, + { + "smiles": "CC(C)SC", + "cid": 15246, + "name": "Compound_15246", + "mw": 90.19 + }, + { + "smiles": "CC1CCC(S1)C", + "cid": 15247, + "name": "Compound_15247", + "mw": 116.23 + }, + { + "smiles": "COCCCCNCC(C1COC2=CC=CC=C2O1)O", + "cid": 15248, + "name": "Compound_15248", + "mw": 281.35 + }, + { + "smiles": "C1CN1CC(=O)NCCCCCCCCNC(=O)CN2CC2", + "cid": 15249, + "name": "Compound_15249", + "mw": 310.44 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)CC(=O)O", + "cid": 15250, + "name": "Compound_15250", + "mw": 192.26 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Mg+2]", + "cid": 15251, + "name": "Compound_15251", + "mw": 587.23 + }, + { + "smiles": "CCCCN(CCCN)CCCN", + "cid": 15252, + "name": "Compound_15252", + "mw": 187.33 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OCCO)I", + "cid": 15253, + "name": "Compound_15253", + "mw": 672.0 + }, + { + "smiles": "CC1=C2C(=CC=C1)CC3=CC=CC=C32", + "cid": 15256, + "name": "Compound_15256", + "mw": 180.25 + }, + { + "smiles": "CC1=CC(=NC=N1)C", + "cid": 15257, + "name": "Compound_15257", + "mw": 108.14 + }, + { + "smiles": "C([Si](Cl)(Cl)Cl)Cl", + "cid": 15258, + "name": "Compound_15258", + "mw": 183.93 + }, + { + "smiles": "CCCCC(C)(C#CCCO)O", + "cid": 15259, + "name": "Compound_15259", + "mw": 170.25 + }, + { + "smiles": "CCCCC(CC)COCCO", + "cid": 15260, + "name": "Compound_15260", + "mw": 174.28 + }, + { + "smiles": "CCCC(C)(C#CCCO)O", + "cid": 15261, + "name": "Compound_15261", + "mw": 156.22 + }, + { + "smiles": "CC1CCCC2=CC=CC=C12", + "cid": 15262, + "name": "Compound_15262", + "mw": 146.23 + }, + { + "smiles": "CC=CCC1=CC=CC=C1", + "cid": 15263, + "name": "Compound_15263", + "mw": 132.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C)C", + "cid": 15264, + "name": "Compound_15264", + "mw": 268.53 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(C)C", + "cid": 15265, + "name": "Compound_15265", + "mw": 254.5 + }, + { + "smiles": "CCCCCCCCCCCCCCC(C)C", + "cid": 15266, + "name": "Compound_15266", + "mw": 240.47 + }, + { + "smiles": "CCCCCCCCCCCCCC(C)C", + "cid": 15267, + "name": "Compound_15267", + "mw": 226.45 + }, + { + "smiles": "CCCCCCCCCCCCC(C)C", + "cid": 15268, + "name": "Compound_15268", + "mw": 212.42 + }, + { + "smiles": "CCCCCCCCCCCC(C)C", + "cid": 15269, + "name": "Compound_15269", + "mw": 198.39 + }, + { + "smiles": "CCCCCCCCCCC(C)C", + "cid": 15270, + "name": "Compound_15270", + "mw": 184.37 + }, + { + "smiles": "CCC(C)CCC(=O)O", + "cid": 15271, + "name": "Compound_15271", + "mw": 130.19 + }, + { + "smiles": "C(=C(Cl)Cl)C(=O)O", + "cid": 15272, + "name": "Compound_15272", + "mw": 140.95 + }, + { + "smiles": "C(CCCCCl)CCCC(Cl)(Cl)Cl", + "cid": 15273, + "name": "Compound_15273", + "mw": 266.04 + }, + { + "smiles": "C1CCC(C(C1)O)Cl", + "cid": 15274, + "name": "Compound_15274", + "mw": 134.61 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 15276, + "name": "Compound_15276", + "mw": 226.24 + }, + { + "smiles": "COC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OC)[O-]", + "cid": 15277, + "name": "Compound_15277", + "mw": 258.28 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)O)C", + "cid": 15278, + "name": "Compound_15278", + "mw": 164.2 + }, + { + "smiles": "CC1CC2=C(O1)C(=CC=C2)OC(=O)NC", + "cid": 15279, + "name": "Compound_15279", + "mw": 207.23 + }, + { + "smiles": "CCCN(C(=O)C)C(=O)C", + "cid": 15280, + "name": "Compound_15280", + "mw": 143.19 + }, + { + "smiles": "CCC(C)(C1=CC=CC=C1)O", + "cid": 15283, + "name": "Compound_15283", + "mw": 150.22 + }, + { + "smiles": "CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O", + "cid": 15284, + "name": "Compound_15284", + "mw": 512.6 + }, + { + "smiles": "COC1=CC(=C(C=C1)O)[N+](=O)[O-]", + "cid": 15285, + "name": "Compound_15285", + "mw": 169.14 + }, + { + "smiles": "CCCOCC(C)O", + "cid": 15286, + "name": "Compound_15286", + "mw": 118.18 + }, + { + "smiles": "CCOCC(C)O", + "cid": 15287, + "name": "Compound_15287", + "mw": 104.15 + }, + { + "smiles": "CCC(C)(CC=C)O", + "cid": 15288, + "name": "Compound_15288", + "mw": 114.19 + }, + { + "smiles": "CC=CC(C)O", + "cid": 15289, + "name": "Compound_15289", + "mw": 86.13 + }, + { + "smiles": "C1CCC(CC1)S", + "cid": 15290, + "name": "Compound_15290", + "mw": 116.23 + }, + { + "smiles": "CCOC(=O)C1=CC=NC=C1", + "cid": 15291, + "name": "Compound_15291", + "mw": 151.16 + }, + { + "smiles": "CC1=CC(=CC(=C1O)Cl)Cl", + "cid": 15292, + "name": "Compound_15292", + "mw": 177.03 + }, + { + "smiles": "C1CCC(CC1)C(CO)CO", + "cid": 15293, + "name": "Compound_15293", + "mw": 158.24 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)C=O", + "cid": 15294, + "name": "Compound_15294", + "mw": 164.16 + }, + { + "smiles": "C1=CC=C(C=C1)P(=O)(O)O", + "cid": 15295, + "name": "Compound_15295", + "mw": 158.09 + }, + { + "smiles": "C1=CC=C(C=C1)CC2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 15296, + "name": "Compound_15296", + "mw": 256.35 + }, + { + "smiles": "CCC(C)(CCC(C)C)O", + "cid": 15297, + "name": "Compound_15297", + "mw": 144.26 + }, + { + "smiles": "C(C(=C(CCl)Cl)Cl)Cl", + "cid": 15298, + "name": "Compound_15298", + "mw": 193.89 + }, + { + "smiles": "C(C(C(CCl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 15299, + "name": "Compound_15299", + "mw": 264.79 + }, + { + "smiles": "C=C(C(=CCl)Cl)Cl", + "cid": 15300, + "name": "Compound_15300", + "mw": 157.43 + }, + { + "smiles": "CC=CC=C", + "cid": 15301, + "name": "Compound_15301", + "mw": 68.12 + }, + { + "smiles": "CCC(=O)COC(=O)C", + "cid": 15302, + "name": "Compound_15302", + "mw": 130.14 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NN", + "cid": 15303, + "name": "Compound_15303", + "mw": 186.24 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C", + "cid": 15304, + "name": "Compound_15304", + "mw": 206.29 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=C(C=C2)C=C(C=C3)C", + "cid": 15305, + "name": "Compound_15305", + "mw": 206.29 + }, + { + "smiles": "CCC=CCO", + "cid": 15306, + "name": "Compound_15306", + "mw": 86.13 + }, + { + "smiles": "CCCCC=CCC(=O)O", + "cid": 15307, + "name": "Compound_15307", + "mw": 142.2 + }, + { + "smiles": "C=CCCCC(=O)O", + "cid": 15308, + "name": "Compound_15308", + "mw": 114.14 + }, + { + "smiles": "CC[Si](CC)(CC)CCCNCC1=CC=CO1", + "cid": 15309, + "name": "Compound_15309", + "mw": 253.46 + }, + { + "smiles": "CC(C)C(C(=O)O)F", + "cid": 15310, + "name": "Compound_15310", + "mw": 120.12 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)F", + "cid": 15311, + "name": "Compound_15311", + "mw": 271.34 + }, + { + "smiles": "C1=CC(=C(C=C1F)C(=O)O)C(=O)O", + "cid": 15312, + "name": "Compound_15312", + "mw": 184.12 + }, + { + "smiles": "CCC1=CC=C(C=C1)Br", + "cid": 15313, + "name": "Compound_15313", + "mw": 185.06 + }, + { + "smiles": "C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O", + "cid": 15314, + "name": "Compound_15314", + "mw": 298.16 + }, + { + "smiles": "C1C(C2=CC=CC=C2CC3=CC=CC=C31)[NH3+].[Cl-]", + "cid": 15315, + "name": "Compound_15315", + "mw": 245.75 + }, + { + "smiles": "C1C(C2=CC=CC=C2CC3=CC=CC=C31)N", + "cid": 15316, + "name": "Compound_15316", + "mw": 209.29 + }, + { + "smiles": "CC1=CC=CC=C1CC=C", + "cid": 15317, + "name": "Compound_15317", + "mw": 132.21 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Cl)Cl", + "cid": 15318, + "name": "Compound_15318", + "mw": 174.93 + }, + { + "smiles": "C1CCC(CC1)(C2=CC=CC=C2)O", + "cid": 15319, + "name": "Compound_15319", + "mw": 176.26 + }, + { + "smiles": "C1CCC(=NNC(=O)N)CC1", + "cid": 15320, + "name": "Compound_15320", + "mw": 155.2 + }, + { + "smiles": "C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C#N", + "cid": 15321, + "name": "Compound_15321", + "mw": 204.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)I", + "cid": 15322, + "name": "Compound_15322", + "mw": 280.11 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 15323, + "name": "Compound_15323", + "mw": 282.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]", + "cid": 15324, + "name": "Compound_15324", + "mw": 607.03 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N", + "cid": 15325, + "name": "Compound_15325", + "mw": 225.18 + }, + { + "smiles": "C1=CN=CC=C1C(=NO)N", + "cid": 15326, + "name": "Compound_15326", + "mw": 137.14 + }, + { + "smiles": "CCCCC1=CC=CC(=C1)C", + "cid": 15327, + "name": "Compound_15327", + "mw": 148.25 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C", + "cid": 15328, + "name": "Compound_15328", + "mw": 148.25 + }, + { + "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.Cl", + "cid": 15329, + "name": "Compound_15329", + "mw": 375.94 + }, + { + "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", + "cid": 15330, + "name": "Compound_15330", + "mw": 339.48 + }, + { + "smiles": "CN(C)NC(=O)CCC(=O)O", + "cid": 15331, + "name": "Compound_15331", + "mw": 160.17 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2(C1C(=O)COC(=O)C)C)O)F)C", + "cid": 15332, + "name": "Compound_15332", + "mw": 418.51 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4(C3[C@H](CC2([C@]1(C(=O)COC(=O)C)O)C)O)C)F", + "cid": 15333, + "name": "Compound_15333", + "mw": 434.5 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)F)N(CC)CC", + "cid": 15334, + "name": "Compound_15334", + "mw": 241.31 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)Cl)(Cl)Cl", + "cid": 15335, + "name": "Compound_15335", + "mw": 237.38 + }, + { + "smiles": "CCCCCC1OCC(O1)C", + "cid": 15336, + "name": "Compound_15336", + "mw": 158.24 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Hg+2]", + "cid": 15337, + "name": "Compound_15337", + "mw": 318.68 + }, + { + "smiles": "C(C(=C(Cl)Cl)Cl)(Cl)Cl", + "cid": 15338, + "name": "Compound_15338", + "mw": 214.31 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC", + "cid": 15339, + "name": "Compound_15339", + "mw": 371.82 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)Cl)Cl", + "cid": 15340, + "name": "Compound_15340", + "mw": 251.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[NH3+].[Cl-]", + "cid": 15341, + "name": "Compound_15341", + "mw": 277.92 + }, + { + "smiles": "CCC=CC(C)C=C", + "cid": 15342, + "name": "Compound_15342", + "mw": 110.2 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 15343, + "name": "Compound_15343", + "mw": 325.67 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)CN(CCCl)CCCl", + "cid": 15344, + "name": "Compound_15344", + "mw": 289.21 + }, + { + "smiles": "C1COCC[NH+]1CCCN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 15345, + "name": "Compound_15345", + "mw": 374.91 + }, + { + "smiles": "C1COCCN1CCCN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 15346, + "name": "Compound_15346", + "mw": 338.45 + }, + { + "smiles": "CC1=C(N=CC=C1)N", + "cid": 15347, + "name": "Compound_15347", + "mw": 108.14 + }, + { + "smiles": "CC1=CN=C(C=C1)N", + "cid": 15348, + "name": "Compound_15348", + "mw": 108.14 + }, + { + "smiles": "CCOC(=O)C(=O)C1=CC=CC=C1", + "cid": 15349, + "name": "Compound_15349", + "mw": 178.19 + }, + { + "smiles": "CC(CC(=O)OC)C(=O)OC", + "cid": 15350, + "name": "Compound_15350", + "mw": 160.17 + }, + { + "smiles": "C1=CC=C(C=C1)[C@H]2[C@H](N2)C3=CC=CC=C3", + "cid": 15351, + "name": "Compound_15351", + "mw": 195.26 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N", + "cid": 15352, + "name": "Compound_15352", + "mw": 217.27 + }, + { + "smiles": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O", + "cid": 15353, + "name": "Compound_15353", + "mw": 271.14 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3", + "cid": 15354, + "name": "Compound_15354", + "mw": 335.24 + }, + { + "smiles": "CN(C)P(N(C)C)N(C)C", + "cid": 15355, + "name": "Compound_15355", + "mw": 163.2 + }, + { + "smiles": "CN=C(N)NC#N", + "cid": 15356, + "name": "Compound_15356", + "mw": 98.11 + }, + { + "smiles": "CCOC(=O)C(=O)OOCC", + "cid": 15357, + "name": "Compound_15357", + "mw": 162.14 + }, + { + "smiles": "CC(=O)CN(C1CCNCC1)C2=CC=CC=C2", + "cid": 15358, + "name": "Compound_15358", + "mw": 232.33 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)C", + "cid": 15359, + "name": "Compound_15359", + "mw": 211.27 + }, + { + "smiles": "CCC=C(C)CO", + "cid": 15360, + "name": "Compound_15360", + "mw": 100.16 + }, + { + "smiles": "CC1=CC(=CC(=C1)Br)Br", + "cid": 15361, + "name": "Compound_15361", + "mw": 249.93 + }, + { + "smiles": "CN1CCC2=CC=CC=C2C1", + "cid": 15362, + "name": "Compound_15362", + "mw": 147.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)N", + "cid": 15363, + "name": "Compound_15363", + "mw": 161.16 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", + "cid": 15364, + "name": "Compound_15364", + "mw": 334.03 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(C)C", + "cid": 15365, + "name": "Compound_15365", + "mw": 297.57 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=[N+]2[O-]", + "cid": 15366, + "name": "Compound_15366", + "mw": 145.16 + }, + { + "smiles": "C1CCSCC1", + "cid": 15367, + "name": "Compound_15367", + "mw": 102.2 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Cl-]", + "cid": 15370, + "name": "Compound_15370", + "mw": 313.87 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)O)Cl", + "cid": 15371, + "name": "Compound_15371", + "mw": 182.61 + }, + { + "smiles": "C1=CC=C2C(=C1)NS(=O)(=O)N2", + "cid": 15372, + "name": "Compound_15372", + "mw": 170.19 + }, + { + "smiles": "CC(F)Cl", + "cid": 15373, + "name": "Compound_15373", + "mw": 82.5 + }, + { + "smiles": "CCNNCC", + "cid": 15374, + "name": "Compound_15374", + "mw": 88.15 + }, + { + "smiles": "COCCOC(=O)N", + "cid": 15375, + "name": "Compound_15375", + "mw": 119.12 + }, + { + "smiles": "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O", + "cid": 15376, + "name": "Compound_15376", + "mw": 354.45 + }, + { + "smiles": "COCCOCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", + "cid": 15377, + "name": "Compound_15377", + "mw": 303.79 + }, + { + "smiles": "COCCOCCNCC1COC2=CC=CC=C2O1", + "cid": 15378, + "name": "Compound_15378", + "mw": 267.32 + }, + { + "smiles": "CC1CCC2CC(CCC2C1)C", + "cid": 15379, + "name": "Compound_15379", + "mw": 166.31 + }, + { + "smiles": "CSCSC", + "cid": 15380, + "name": "Compound_15380", + "mw": 108.23 + }, + { + "smiles": "C1CN2CCC1C(C2)O", + "cid": 15381, + "name": "Compound_15381", + "mw": 127.19 + }, + { + "smiles": "CCOC(=O)C(C)(C)C(=O)OCC", + "cid": 15382, + "name": "Compound_15382", + "mw": 188.22 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)O.[Br-]", + "cid": 15383, + "name": "Compound_15383", + "mw": 232.12 + }, + { + "smiles": "C(CCl)S(=O)(=O)Cl", + "cid": 15385, + "name": "Compound_15385", + "mw": 163.02 + }, + { + "smiles": "CC1CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]", + "cid": 15386, + "name": "Compound_15386", + "mw": 299.82 + }, + { + "smiles": "CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", + "cid": 15387, + "name": "Compound_15387", + "mw": 263.36 + }, + { + "smiles": "C(=C(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F", + "cid": 15388, + "name": "Compound_15388", + "mw": 266.03 + }, + { + "smiles": "CCCCOP(=O)(O)O", + "cid": 15389, + "name": "Compound_15389", + "mw": 154.1 + }, + { + "smiles": "C=CCOP(=O)(OCC=C)OCC=C", + "cid": 15390, + "name": "Compound_15390", + "mw": 218.19 + }, + { + "smiles": "CC(C)OP(=O)(O)O", + "cid": 15391, + "name": "Compound_15391", + "mw": 140.07 + }, + { + "smiles": "CC1(CNC1=O)C2=CC=CC=C2", + "cid": 15392, + "name": "Compound_15392", + "mw": 161.2 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2", + "cid": 15393, + "name": "Compound_15393", + "mw": 280.4 + }, + { + "smiles": "CCC(=O)C=C", + "cid": 15394, + "name": "Compound_15394", + "mw": 84.12 + }, + { + "smiles": "CCCC(=O)C=C", + "cid": 15395, + "name": "Compound_15395", + "mw": 98.14 + }, + { + "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-]", + "cid": 15396, + "name": "Compound_15396", + "mw": 243.13 + }, + { + "smiles": "CC1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C", + "cid": 15397, + "name": "Compound_15397", + "mw": 243.26 + }, + { + "smiles": "C#CCN(CCO)CC1=C(C=C(C=C1)Cl)Cl", + "cid": 15398, + "name": "Compound_15398", + "mw": 258.15 + }, + { + "smiles": "CC1=CC=C(C=C1)N2C(=O)C=CC2=O", + "cid": 15399, + "name": "Compound_15399", + "mw": 187.2 + }, + { + "smiles": "C1=CC(=CC=C1N2C(=O)C=CC2=O)Cl", + "cid": 15400, + "name": "Compound_15400", + "mw": 207.62 + }, + { + "smiles": "C[NH+](C)C1CSSC1.C(=O)(C(=O)[O-])O", + "cid": 15401, + "name": "Compound_15401", + "mw": 239.32 + }, + { + "smiles": "CN(C)C1CSSC1", + "cid": 15402, + "name": "Compound_15402", + "mw": 149.28 + }, + { + "smiles": "CNC(=O)ON=C1SCCS1", + "cid": 15403, + "name": "Compound_15403", + "mw": 192.26 + }, + { + "smiles": "CCCCC(=C)CC", + "cid": 15404, + "name": "Compound_15404", + "mw": 112.22 + }, + { + "smiles": "C1CN2CCC1C(=O)N2", + "cid": 15405, + "name": "Compound_15405", + "mw": 126.16 + }, + { + "smiles": "CC1(C2CCC(C2)(C1O)C)C", + "cid": 15406, + "name": "Compound_15406", + "mw": 154.25 + }, + { + "smiles": "C(=O)([O-])[O-].[Sr+2]", + "cid": 15407, + "name": "Compound_15407", + "mw": 147.63 + }, + { + "smiles": "C[NH+](C)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 15408, + "name": "Compound_15408", + "mw": 275.78 + }, + { + "smiles": "CN(C)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 15409, + "name": "Compound_15409", + "mw": 239.32 + }, + { + "smiles": "C(CS(=O)(=O)Cl)CCl", + "cid": 15410, + "name": "Compound_15410", + "mw": 177.05 + }, + { + "smiles": "C1CCS(=O)(=O)OC1", + "cid": 15411, + "name": "Compound_15411", + "mw": 136.17 + }, + { + "smiles": "CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC", + "cid": 15412, + "name": "Compound_15412", + "mw": 408.77 + }, + { + "smiles": "CC(C)(C)OC", + "cid": 15413, + "name": "Compound_15413", + "mw": 88.15 + }, + { + "smiles": "CCCCC1=CC=CC2=CC=CC=C21", + "cid": 15414, + "name": "Compound_15414", + "mw": 184.28 + }, + { + "smiles": "CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC", + "cid": 15415, + "name": "Compound_15415", + "mw": 314.3 + }, + { + "smiles": "CC(C)C(CBr)N(C)C(C)(C)C", + "cid": 15416, + "name": "Compound_15416", + "mw": 236.2 + }, + { + "smiles": "C1CCC(C1)C2CCCC2", + "cid": 15417, + "name": "Compound_15417", + "mw": 138.25 + }, + { + "smiles": "C(=C(C(=CCl)Cl)Cl)Cl", + "cid": 15418, + "name": "Compound_15418", + "mw": 191.87 + }, + { + "smiles": "CC(=CCNC1=NC=NC2=C1NC=N2)CO", + "cid": 15419, + "name": "Compound_15419", + "mw": 219.25 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)O", + "cid": 15420, + "name": "Compound_15420", + "mw": 150.22 + }, + { + "smiles": "CC1(CCCC1)C", + "cid": 15421, + "name": "Compound_15421", + "mw": 98.19 + }, + { + "smiles": "CCCCCCCS", + "cid": 15422, + "name": "Compound_15422", + "mw": 132.27 + }, + { + "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)N)N", + "cid": 15423, + "name": "Compound_15423", + "mw": 217.23 + }, + { + "smiles": "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.Cl", + "cid": 15424, + "name": "Compound_15424", + "mw": 375.94 + }, + { + "smiles": "CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O", + "cid": 15426, + "name": "Compound_15426", + "mw": 422.58 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C1(C)C", + "cid": 15427, + "name": "Compound_15427", + "mw": 159.23 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=CC3=CC=C(C=C3)Cl", + "cid": 15430, + "name": "Compound_15430", + "mw": 318.85 + }, + { + "smiles": "CCC1CCCC1", + "cid": 15431, + "name": "Compound_15431", + "mw": 98.19 + }, + { + "smiles": "CCN(CC)C(=O)N1CCN(CC1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 15432, + "name": "Compound_15432", + "mw": 391.42 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)[O-]", + "cid": 15433, + "name": "Compound_15433", + "mw": 229.41 + }, + { + "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)F.[Cl-]", + "cid": 15434, + "name": "Compound_15434", + "mw": 286.6 + }, + { + "smiles": "CC(=O)C1=CC2=CC=CC=C2O1", + "cid": 15435, + "name": "Compound_15435", + "mw": 160.17 + }, + { + "smiles": "CC(C)(C=NO)SC", + "cid": 15436, + "name": "Compound_15436", + "mw": 133.22 + }, + { + "smiles": "CC(C)(C=NOC(=O)NC)S(=O)C", + "cid": 15437, + "name": "Compound_15437", + "mw": 206.27 + }, + { + "smiles": "CC(C)(C=NOC(=O)NC)S(=O)(=O)C", + "cid": 15438, + "name": "Compound_15438", + "mw": 222.27 + }, + { + "smiles": "C=CCCCCCCC=C", + "cid": 15439, + "name": "Compound_15439", + "mw": 138.25 + }, + { + "smiles": "C1CCC(CC1)CCBr", + "cid": 15440, + "name": "Compound_15440", + "mw": 191.11 + }, + { + "smiles": "C(CCCCC=CC(=O)O)CCCCF", + "cid": 15441, + "name": "Compound_15441", + "mw": 216.3 + }, + { + "smiles": "C(C(F)(F)Cl)Cl", + "cid": 15442, + "name": "Compound_15442", + "mw": 134.94 + }, + { + "smiles": "C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3", + "cid": 15443, + "name": "Compound_15443", + "mw": 327.4 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O)CC[C@@H]4C3(C[C@H](C(=O)C4)F)C", + "cid": 15444, + "name": "Compound_15444", + "mw": 308.44 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)F)NC3=CC=CC=C3", + "cid": 15445, + "name": "Compound_15445", + "mw": 281.29 + }, + { + "smiles": "C1(=NC(=NC(=N1)F)F)N", + "cid": 15446, + "name": "Compound_15446", + "mw": 132.07 + }, + { + "smiles": "C=C(C(=C)Cl)Cl", + "cid": 15447, + "name": "Compound_15447", + "mw": 122.98 + }, + { + "smiles": "CCCCCCCCCC(C)O", + "cid": 15448, + "name": "Compound_15448", + "mw": 172.31 + }, + { + "smiles": "CCCCCCCCCCCC(C)O", + "cid": 15449, + "name": "Compound_15449", + "mw": 200.37 + }, + { + "smiles": "CC(C)CCCCCO", + "cid": 15450, + "name": "Compound_15450", + "mw": 130.23 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=CC=C2[N+](=O)[O-]", + "cid": 15451, + "name": "Compound_15451", + "mw": 219.24 + }, + { + "smiles": "C(COCCC#N)C#N", + "cid": 15452, + "name": "Compound_15452", + "mw": 124.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O)O", + "cid": 15454, + "name": "Compound_15454", + "mw": 378.41 + }, + { + "smiles": "CCOP(=O)(CP(=O)(OCC)OCC)OCC", + "cid": 15455, + "name": "Compound_15455", + "mw": 288.22 + }, + { + "smiles": "CCOC(=O)NP(=O)(N1CC1(C)C)N2CC2(C)C", + "cid": 15456, + "name": "Compound_15456", + "mw": 275.29 + }, + { + "smiles": "COCCOC=C", + "cid": 15457, + "name": "Compound_15457", + "mw": 102.13 + }, + { + "smiles": "CC(C)(C)OC(=O)C=C", + "cid": 15458, + "name": "Compound_15458", + "mw": 128.17 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C", + "cid": 15459, + "name": "Compound_15459", + "mw": 221.26 + }, + { + "smiles": "C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2", + "cid": 15460, + "name": "Compound_15460", + "mw": 312.13 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C(=O)C)C", + "cid": 15461, + "name": "Compound_15461", + "mw": 162.23 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)Cl)C", + "cid": 15462, + "name": "Compound_15462", + "mw": 154.64 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCl", + "cid": 15463, + "name": "Compound_15463", + "mw": 202.68 + }, + { + "smiles": "CCCCCCCCNCC1=CC=CC=C1", + "cid": 15464, + "name": "Compound_15464", + "mw": 219.37 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)N", + "cid": 15466, + "name": "Compound_15466", + "mw": 140.15 + }, + { + "smiles": "CN(C)CCN1C2=C(C=CC(=C2)OC)NC3=CC=CC=C3C1=O", + "cid": 15467, + "name": "Compound_15467", + "mw": 311.39 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC3=CC=CC=C3C(=O)N2CCN(C)C", + "cid": 15468, + "name": "Compound_15468", + "mw": 295.39 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=CC(=C3)Cl", + "cid": 15469, + "name": "Compound_15469", + "mw": 315.8 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)Cl)CC[NH+](C)C.[Cl-]", + "cid": 15470, + "name": "Compound_15470", + "mw": 366.29 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)Cl)CCN(C)C", + "cid": 15471, + "name": "Compound_15471", + "mw": 329.83 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)OC)C(=O)N(C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", + "cid": 15472, + "name": "Compound_15472", + "mw": 361.87 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)OC)C(=O)N(C3=CC=CC=C31)CCN(C)C", + "cid": 15473, + "name": "Compound_15473", + "mw": 325.41 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.Cl", + "cid": 15474, + "name": "Compound_15474", + "mw": 360.89 + }, + { + "smiles": "CCCCC=CC(=O)C", + "cid": 15475, + "name": "Compound_15475", + "mw": 126.2 + }, + { + "smiles": "CN(CCCl)C1=CC=CC=C1", + "cid": 15476, + "name": "Compound_15476", + "mw": 169.66 + }, + { + "smiles": "CN1C=CN=C1[N+](=O)[O-]", + "cid": 15477, + "name": "Compound_15477", + "mw": 127.1 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O", + "cid": 15478, + "name": "Compound_15478", + "mw": 390.52 + }, + { + "smiles": "CC1=C(CCCC1)C", + "cid": 15480, + "name": "Compound_15480", + "mw": 110.2 + }, + { + "smiles": "CCCC(CCl)Cl", + "cid": 15481, + "name": "Compound_15481", + "mw": 141.04 + }, + { + "smiles": "CCS(=O)(=O)O.CCS(=O)(=O)O.COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", + "cid": 15482, + "name": "Compound_15482", + "mw": 818.43 + }, + { + "smiles": "CCCCCCCCCCCCN=C(N)N=C(N)N", + "cid": 15484, + "name": "Compound_15484", + "mw": 269.44 + }, + { + "smiles": "C[NH2+]C(=NC(=N)N)N.[Cl-]", + "cid": 15485, + "name": "Compound_15485", + "mw": 151.6 + }, + { + "smiles": "CN=C(N)N=C(N)N", + "cid": 15486, + "name": "Compound_15486", + "mw": 115.14 + }, + { + "smiles": "CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]", + "cid": 15487, + "name": "Compound_15487", + "mw": 360.93 + }, + { + "smiles": "CC1CC(N(C1)CCN2C(=CC(=CC(C2=O)C)C)C)(C)C", + "cid": 15489, + "name": "Compound_15489", + "mw": 290.45 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CC[NH+]2CCCC2)C)C.[Cl-]", + "cid": 15490, + "name": "Compound_15490", + "mw": 284.83 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCN2CCCC2)C)C", + "cid": 15491, + "name": "Compound_15491", + "mw": 248.37 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCC[NH+](C)C)C)C.[Cl-]", + "cid": 15492, + "name": "Compound_15492", + "mw": 272.82 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCCN(C)C)C)C", + "cid": 15493, + "name": "Compound_15493", + "mw": 236.36 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CC[NH+]2CCCCCC2)C)C.[Cl-]", + "cid": 15494, + "name": "Compound_15494", + "mw": 312.88 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCN2CCCCCC2)C)C", + "cid": 15495, + "name": "Compound_15495", + "mw": 276.42 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCC[NH+]2CCCCC2)C)C.[Cl-]", + "cid": 15496, + "name": "Compound_15496", + "mw": 312.88 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCCN2CCCCC2)C)C", + "cid": 15497, + "name": "Compound_15497", + "mw": 276.42 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCC2C[NH2+]CCO2)C)C.[Cl-]", + "cid": 15498, + "name": "Compound_15498", + "mw": 300.83 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CCC2CNCCO2)C)C", + "cid": 15499, + "name": "Compound_15499", + "mw": 264.37 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)CC[NH2+]CCC3=CC4=C(C=C3)OCO4.[Cl-]", + "cid": 15500, + "name": "Compound_15500", + "mw": 349.81 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)CCNCCC3=CC4=C(C=C3)OCO4", + "cid": 15501, + "name": "Compound_15501", + "mw": 313.35 + }, + { + "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2", + "cid": 15503, + "name": "Compound_15503", + "mw": 300.27 + }, + { + "smiles": "CCC1CCCCC1", + "cid": 15504, + "name": "Compound_15504", + "mw": 112.22 + }, + { + "smiles": "CCCC1CCCCC1", + "cid": 15505, + "name": "Compound_15505", + "mw": 126.24 + }, + { + "smiles": "CCCCC1CCCCC1", + "cid": 15506, + "name": "Compound_15506", + "mw": 140.27 + }, + { + "smiles": "CC1CCCC(C1C)C", + "cid": 15507, + "name": "Compound_15507", + "mw": 126.24 + }, + { + "smiles": "CC(C)CC1CCCCC1", + "cid": 15508, + "name": "Compound_15508", + "mw": 140.27 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=CC4=C3C=CC5=C(C=CC=C54)C", + "cid": 15509, + "name": "Compound_15509", + "mw": 306.41 + }, + { + "smiles": "C1CCC(C1)S", + "cid": 15510, + "name": "Compound_15510", + "mw": 102.2 + }, + { + "smiles": "CCC(C)(C)S", + "cid": 15511, + "name": "Compound_15511", + "mw": 104.22 + }, + { + "smiles": "C1CC(CC=C1)CO", + "cid": 15512, + "name": "Compound_15512", + "mw": 112.17 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)C(=O)O", + "cid": 15513, + "name": "Compound_15513", + "mw": 180.16 + }, + { + "smiles": "CC1=CC2=C(CCCC2)C=C1", + "cid": 15514, + "name": "Compound_15514", + "mw": 146.23 + }, + { + "smiles": "CC(=O)C(C)(CCC#N)CCC#N", + "cid": 15515, + "name": "Compound_15515", + "mw": 178.23 + }, + { + "smiles": "C1=CC2=C(C=C1F)N=C(O2)N", + "cid": 15516, + "name": "Compound_15516", + "mw": 152.13 + }, + { + "smiles": "CC1=CC(=C2CCCC2=C1)C", + "cid": 15518, + "name": "Compound_15518", + "mw": 146.23 + }, + { + "smiles": "CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC", + "cid": 15519, + "name": "Compound_15519", + "mw": 574.49 + }, + { + "smiles": "C1CCC(C(C1)C(=O)O)C(=O)O", + "cid": 15522, + "name": "Compound_15522", + "mw": 172.18 + }, + { + "smiles": "CCC1=C(C=C(C=C1)C)O", + "cid": 15523, + "name": "Compound_15523", + "mw": 136.19 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CN3CCCCC3)C)C", + "cid": 15524, + "name": "Compound_15524", + "mw": 278.4 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CN3CCOCC3)C)C", + "cid": 15525, + "name": "Compound_15525", + "mw": 280.37 + }, + { + "smiles": "CC(C(=O)N1CC2CCC(C1)(C2(C)C)C)N(C)C", + "cid": 15526, + "name": "Compound_15526", + "mw": 252.4 + }, + { + "smiles": "CCCC(=O)C1=CC=C(C=C1)N", + "cid": 15527, + "name": "Compound_15527", + "mw": 163.22 + }, + { + "smiles": "CC(C)(C)C1=CC=CS1", + "cid": 15528, + "name": "Compound_15528", + "mw": 140.25 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)O", + "cid": 15529, + "name": "Compound_15529", + "mw": 198.23 + }, + { + "smiles": "C1=C(C=C(C(=C1I)O)I)C#N", + "cid": 15530, + "name": "Compound_15530", + "mw": 370.92 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)O)Br)C#N", + "cid": 15531, + "name": "Compound_15531", + "mw": 276.92 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N", + "cid": 15532, + "name": "Compound_15532", + "mw": 290.02 + }, + { + "smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br", + "cid": 15533, + "name": "Compound_15533", + "mw": 403.11 + }, + { + "smiles": "CCC(C1=CC=CC=C1Cl)OC(=O)N", + "cid": 15534, + "name": "Compound_15534", + "mw": 213.66 + }, + { + "smiles": "CN1CCCC(C1)C(=O)OC", + "cid": 15535, + "name": "Compound_15535", + "mw": 157.21 + }, + { + "smiles": "CC(=O)CC(=O)OC(C)(C)C", + "cid": 15538, + "name": "Compound_15538", + "mw": 158.2 + }, + { + "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 15539, + "name": "Compound_15539", + "mw": 256.74 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)Cl", + "cid": 15540, + "name": "Compound_15540", + "mw": 221.62 + }, + { + "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O", + "cid": 15541, + "name": "Compound_15541", + "mw": 332.35 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=CC=C1", + "cid": 15542, + "name": "Compound_15542", + "mw": 177.25 + }, + { + "smiles": "CC(=O)N1CCOCC1", + "cid": 15543, + "name": "Compound_15543", + "mw": 129.16 + }, + { + "smiles": "C(CNC(=O)C[NH+](CCCl)CCCl)NC(=O)C[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 15544, + "name": "Compound_15544", + "mw": 497.12 + }, + { + "smiles": "C(CNC(=O)CN(CCCl)CCCl)NC(=O)CN(CCCl)CCCl", + "cid": 15545, + "name": "Compound_15545", + "mw": 424.2 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl", + "cid": 15546, + "name": "Compound_15546", + "mw": 221.65 + }, + { + "smiles": "CC(C)OC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OC(C)C", + "cid": 15547, + "name": "Compound_15547", + "mw": 319.36 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC", + "cid": 15548, + "name": "Compound_15548", + "mw": 357.45 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)Cl", + "cid": 15549, + "name": "Compound_15549", + "mw": 226.07 + }, + { + "smiles": "C1CCC=CC=CC1", + "cid": 15550, + "name": "Compound_15550", + "mw": 108.18 + }, + { + "smiles": "CCCC(=O)C1=CC=NC=C1", + "cid": 15551, + "name": "Compound_15551", + "mw": 149.19 + }, + { + "smiles": "CCCC(=O)OC1CCC(CC1)[NH+]2CCCCC2.[Cl-]", + "cid": 15552, + "name": "Compound_15552", + "mw": 289.85 + }, + { + "smiles": "C1=CC(=NC(=C1Cl)C(=O)O)Cl", + "cid": 15553, + "name": "Compound_15553", + "mw": 192.0 + }, + { + "smiles": "CC1=C(CCN(C1)C)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 15554, + "name": "Compound_15554", + "mw": 275.31 + }, + { + "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC", + "cid": 15555, + "name": "Compound_15555", + "mw": 339.34 + }, + { + "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCCC2)OC", + "cid": 15556, + "name": "Compound_15556", + "mw": 337.37 + }, + { + "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCC2)OC", + "cid": 15557, + "name": "Compound_15557", + "mw": 323.35 + }, + { + "smiles": "CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCN(CC2)C)OC", + "cid": 15558, + "name": "Compound_15558", + "mw": 352.39 + }, + { + "smiles": "CCC(=O)CCC(=O)C", + "cid": 15559, + "name": "Compound_15559", + "mw": 128.17 + }, + { + "smiles": "C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O", + "cid": 15560, + "name": "Compound_15560", + "mw": 234.16 + }, + { + "smiles": "C(C[Se]C(=N)N)N", + "cid": 15562, + "name": "Compound_15562", + "mw": 166.09 + }, + { + "smiles": "CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14", + "cid": 15564, + "name": "Compound_15564", + "mw": 242.32 + }, + { + "smiles": "CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43", + "cid": 15565, + "name": "Compound_15565", + "mw": 216.28 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 15566, + "name": "Compound_15566", + "mw": 294.29 + }, + { + "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O", + "cid": 15567, + "name": "Compound_15567", + "mw": 218.19 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NNCNNC(=O)C2=CC=NC=C2", + "cid": 15568, + "name": "Compound_15568", + "mw": 286.3 + }, + { + "smiles": "C1C(=C2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4C1=O", + "cid": 15569, + "name": "Compound_15569", + "mw": 274.27 + }, + { + "smiles": "C1C=CCO1", + "cid": 15570, + "name": "Compound_15570", + "mw": 70.09 + }, + { + "smiles": "CCCCCCC1OCC(O1)CO", + "cid": 15571, + "name": "Compound_15571", + "mw": 188.27 + }, + { + "smiles": "C1C(OC(O1)C2=CC=CC=C2)CO", + "cid": 15572, + "name": "Compound_15572", + "mw": 180.2 + }, + { + "smiles": "C1C(OC(O1)C2=CC=CO2)CO", + "cid": 15573, + "name": "Compound_15573", + "mw": 170.16 + }, + { + "smiles": "CCC=CCCOC(=O)C", + "cid": 15574, + "name": "Compound_15574", + "mw": 142.2 + }, + { + "smiles": "CC(C)O[N+](=O)[O-]", + "cid": 15575, + "name": "Compound_15575", + "mw": 105.09 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)N)I)C(=O)O)I", + "cid": 15576, + "name": "Compound_15576", + "mw": 571.88 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCC(C)C", + "cid": 15577, + "name": "Compound_15577", + "mw": 256.73 + }, + { + "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)C", + "cid": 15578, + "name": "Compound_15578", + "mw": 256.73 + }, + { + "smiles": "CCCCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl", + "cid": 15579, + "name": "Compound_15579", + "mw": 270.76 + }, + { + "smiles": "CC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 15580, + "name": "Compound_15580", + "mw": 277.15 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=NO)C2=CC=C(C=C2)N(C)C", + "cid": 15581, + "name": "Compound_15581", + "mw": 283.38 + }, + { + "smiles": "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr", + "cid": 15583, + "name": "Compound_15583", + "mw": 393.75 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC)C(=O)OC2=CC=C(C=C2)N", + "cid": 15584, + "name": "Compound_15584", + "mw": 299.37 + }, + { + "smiles": "CC(F)(Cl)Cl", + "cid": 15586, + "name": "Compound_15586", + "mw": 116.95 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)[N+](=O)[O-].[Na+]", + "cid": 15587, + "name": "Compound_15587", + "mw": 309.21 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)[N+](=O)[O-]", + "cid": 15588, + "name": "Compound_15588", + "mw": 287.23 + }, + { + "smiles": "CC[Si](CC)(Cl)Cl", + "cid": 15589, + "name": "Compound_15589", + "mw": 157.12 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2", + "cid": 15590, + "name": "Compound_15590", + "mw": 232.33 + }, + { + "smiles": "CC1=CC2=CC=CC=C2N=C1C", + "cid": 15591, + "name": "Compound_15591", + "mw": 157.22 + }, + { + "smiles": "CC1=NC=CC2=CC=CC=C12", + "cid": 15592, + "name": "Compound_15592", + "mw": 143.19 + }, + { + "smiles": "CC1=NC(=NC=N1)C", + "cid": 15593, + "name": "Compound_15593", + "mw": 109.13 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC=NC=N2", + "cid": 15594, + "name": "Compound_15594", + "mw": 157.18 + }, + { + "smiles": "C1CCCCCC(CCCCC1)O", + "cid": 15595, + "name": "Compound_15595", + "mw": 184.32 + }, + { + "smiles": "C1CCCCCCOC(=O)CCCCC1", + "cid": 15596, + "name": "Compound_15596", + "mw": 212.33 + }, + { + "smiles": "CCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCC[CH2-].CCCCCCCCCCCCCCC[CH2-].[Al+3]", + "cid": 15598, + "name": "Compound_15598", + "mw": 703.3 + }, + { + "smiles": "CCCCCCCCC[CH2-].CCCCCCCCC[CH2-].CCCCCCCCC[CH2-].[Al+3]", + "cid": 15599, + "name": "Compound_15599", + "mw": 450.82 + }, + { + "smiles": "CCCCCCCCCC", + "cid": 15600, + "name": "Compound_15600", + "mw": 142.29 + }, + { + "smiles": "CCCC(C)(COC(=O)NC(C)C)COC(=O)NC(C)C", + "cid": 15601, + "name": "Compound_15601", + "mw": 302.42 + }, + { + "smiles": "CN(C)C(=[N+](C)C)N.[Cl-]", + "cid": 15602, + "name": "Compound_15602", + "mw": 151.64 + }, + { + "smiles": "CC1=C2CC3=CC=CC=C3C2=CC=C1", + "cid": 15604, + "name": "Compound_15604", + "mw": 180.25 + }, + { + "smiles": "CCCCCCCCCCCOC(=O)C", + "cid": 15605, + "name": "Compound_15605", + "mw": 214.35 + }, + { + "smiles": "CCCCCCCCC(=O)OC", + "cid": 15606, + "name": "Compound_15606", + "mw": 172.27 + }, + { + "smiles": "CCCCCCCCCCC(=O)OC", + "cid": 15607, + "name": "Compound_15607", + "mw": 200.32 + }, + { + "smiles": "CCCCCCCCCCCCC(=O)OC", + "cid": 15608, + "name": "Compound_15608", + "mw": 228.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(=O)OC", + "cid": 15609, + "name": "Compound_15609", + "mw": 284.48 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 15610, + "name": "Compound_15610", + "mw": 312.54 + }, + { + "smiles": "COC(=O)CCCCCCC(=O)OC", + "cid": 15611, + "name": "Compound_15611", + "mw": 202.25 + }, + { + "smiles": "COC(=O)CCCCCCCC(=O)OC", + "cid": 15612, + "name": "Compound_15612", + "mw": 216.28 + }, + { + "smiles": "CC(C)OC(=O)C=C(C)C", + "cid": 15613, + "name": "Compound_15613", + "mw": 142.2 + }, + { + "smiles": "C1=CC(=CC=C1C=CC=O)[N+](=O)[O-]", + "cid": 15614, + "name": "Compound_15614", + "mw": 177.16 + }, + { + "smiles": "CN(C)CCC#N", + "cid": 15615, + "name": "Compound_15615", + "mw": 98.15 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 15616, + "name": "Compound_15616", + "mw": 330.3 + }, + { + "smiles": "CC1=NC=CN1C", + "cid": 15617, + "name": "Compound_15617", + "mw": 96.13 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C", + "cid": 15618, + "name": "Compound_15618", + "mw": 300.44 + }, + { + "smiles": "CC(C)C(OC)OC", + "cid": 15619, + "name": "Compound_15619", + "mw": 118.18 + }, + { + "smiles": "CCCCCSC", + "cid": 15620, + "name": "Compound_15620", + "mw": 118.25 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)OC)NN", + "cid": 15621, + "name": "Compound_15621", + "mw": 180.25 + }, + { + "smiles": "CC(CNN)C1=CC=CC=C1.C(=O)(C(=O)O)O", + "cid": 15622, + "name": "Compound_15622", + "mw": 240.26 + }, + { + "smiles": "COC1=C(C=C2CNCCC2=C1)OC", + "cid": 15623, + "name": "Compound_15623", + "mw": 193.25 + }, + { + "smiles": "C=CCC1=CC=CC=C1O", + "cid": 15624, + "name": "Compound_15624", + "mw": 134.18 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl", + "cid": 15625, + "name": "Compound_15625", + "mw": 321.97 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C=C", + "cid": 15627, + "name": "Compound_15627", + "mw": 160.26 + }, + { + "smiles": "CC(C)OC(=O)N", + "cid": 15628, + "name": "Compound_15628", + "mw": 103.12 + }, + { + "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", + "cid": 15629, + "name": "Compound_15629", + "mw": 214.65 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=C(S2)N", + "cid": 15630, + "name": "Compound_15630", + "mw": 180.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2F", + "cid": 15631, + "name": "Compound_15631", + "mw": 215.23 + }, + { + "smiles": "CCOC(=O)CN1C(=O)CN(C1=O)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 15632, + "name": "Compound_15632", + "mw": 324.25 + }, + { + "smiles": "C[NH2+]CCCC1C2=CC=CC=C2CCC3=CC=CC=C13.[Cl-]", + "cid": 15633, + "name": "Compound_15633", + "mw": 301.86 + }, + { + "smiles": "CNCCCC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 15634, + "name": "Compound_15634", + "mw": 265.4 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)O)OC(=N2)N", + "cid": 15635, + "name": "Compound_15635", + "mw": 184.58 + }, + { + "smiles": "COC1=C(C=C2C(=C1)OC(=O)N2)Cl", + "cid": 15636, + "name": "Compound_15636", + "mw": 199.59 + }, + { + "smiles": "CC1=CC=CC=C1C2=NN=C(O2)N", + "cid": 15637, + "name": "Compound_15637", + "mw": 175.19 + }, + { + "smiles": "COCCOCCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", + "cid": 15638, + "name": "Compound_15638", + "mw": 317.81 + }, + { + "smiles": "COCCOCCCNCC1COC2=CC=CC=C2O1", + "cid": 15639, + "name": "Compound_15639", + "mw": 281.35 + }, + { + "smiles": "CCCCCCCCOP(=O)(C1=CC=CC=C1)OCCCCCCCC", + "cid": 15641, + "name": "Compound_15641", + "mw": 382.53 + }, + { + "smiles": "CCOP(=O)(C1=CC=CC=C1)OCC", + "cid": 15642, + "name": "Compound_15642", + "mw": 214.2 + }, + { + "smiles": "CNP(=O)(NC)OC1=CC=CC=C1", + "cid": 15643, + "name": "Compound_15643", + "mw": 200.18 + }, + { + "smiles": "CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC", + "cid": 15644, + "name": "Compound_15644", + "mw": 274.36 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", + "cid": 15646, + "name": "Compound_15646", + "mw": 428.94 + }, + { + "smiles": "CN1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F.Cl.Cl.Cl", + "cid": 15647, + "name": "Compound_15647", + "mw": 524.3 + }, + { + "smiles": "CN1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F", + "cid": 15648, + "name": "Compound_15648", + "mw": 414.91 + }, + { + "smiles": "CCOP(=S)(OCC)OC(=CCl)C1=C(C=CC(=C1)Cl)Cl", + "cid": 15649, + "name": "Compound_15649", + "mw": 375.64 + }, + { + "smiles": "CC1CCC(=O)C1", + "cid": 15650, + "name": "Compound_15650", + "mw": 98.14 + }, + { + "smiles": "C1=CC=C(C=C1)OCCN", + "cid": 15651, + "name": "Compound_15651", + "mw": 137.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)N)N", + "cid": 15652, + "name": "Compound_15652", + "mw": 238.25 + }, + { + "smiles": "CCC1=C(C=CC(=C1)C)C", + "cid": 15653, + "name": "Compound_15653", + "mw": 134.22 + }, + { + "smiles": "CC1=C(SC=N1)C=C", + "cid": 15654, + "name": "Compound_15654", + "mw": 125.2 + }, + { + "smiles": "C1CC1C(=O)O", + "cid": 15655, + "name": "Compound_15655", + "mw": 86.09 + }, + { + "smiles": "C[C@@H]1CC[C@H](C1)C", + "cid": 15656, + "name": "Compound_15656", + "mw": 98.19 + }, + { + "smiles": "C1CCC(CC1)NC(=O)C2=CC=CC=C2", + "cid": 15657, + "name": "Compound_15657", + "mw": 203.29 + }, + { + "smiles": "CC1CC=CC1", + "cid": 15658, + "name": "Compound_15658", + "mw": 82.15 + }, + { + "smiles": "CO[Si](CCCNCCN)(OC)OC", + "cid": 15659, + "name": "Compound_15659", + "mw": 222.36 + }, + { + "smiles": "C1CC(CCC1CC2CCC(CC2)N)N", + "cid": 15660, + "name": "Compound_15660", + "mw": 210.36 + }, + { + "smiles": "CC[Pb](C)(C)C", + "cid": 15661, + "name": "Compound_15661", + "mw": 281.37 + }, + { + "smiles": "CC[Pb](C)(C)CC", + "cid": 15662, + "name": "Compound_15662", + "mw": 295.39 + }, + { + "smiles": "CC[Pb](C)(CC)CC", + "cid": 15663, + "name": "Compound_15663", + "mw": 309.42 + }, + { + "smiles": "CC1=CN=C(C=C1)C2=NC=C(C=C2)C", + "cid": 15664, + "name": "Compound_15664", + "mw": 184.24 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 15665, + "name": "Compound_15665", + "mw": 413.52 + }, + { + "smiles": "C(#N)[S-].[NH4+]", + "cid": 15666, + "name": "Compound_15666", + "mw": 76.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O", + "cid": 15667, + "name": "Compound_15667", + "mw": 1005.96 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O", + "cid": 15668, + "name": "Compound_15668", + "mw": 432.47 + }, + { + "smiles": "C(=C(C(F)(F)F)C(F)(F)F)C(=O)O", + "cid": 15669, + "name": "Compound_15669", + "mw": 208.06 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C(=CC5=CC=CC=C54)F", + "cid": 15670, + "name": "Compound_15670", + "mw": 296.34 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F", + "cid": 15671, + "name": "Compound_15671", + "mw": 425.86 + }, + { + "smiles": "CCCCOC#N", + "cid": 15672, + "name": "Compound_15672", + "mw": 99.13 + }, + { + "smiles": "C(C(=O)C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 15673, + "name": "Compound_15673", + "mw": 230.31 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N.[Cl-]", + "cid": 15675, + "name": "Compound_15675", + "mw": 340.9 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N", + "cid": 15676, + "name": "Compound_15676", + "mw": 304.44 + }, + { + "smiles": "COCCCNC1=NC(=NC(=N1)OC)NCCCOC", + "cid": 15677, + "name": "Compound_15677", + "mw": 285.35 + }, + { + "smiles": "C(CC#N)CC(CCC#N)C#N", + "cid": 15678, + "name": "Compound_15678", + "mw": 161.21 + }, + { + "smiles": "COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC", + "cid": 15679, + "name": "Compound_15679", + "mw": 288.28 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C", + "cid": 15680, + "name": "Compound_15680", + "mw": 230.33 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N", + "cid": 15681, + "name": "Compound_15681", + "mw": 242.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)O)O", + "cid": 15682, + "name": "Compound_15682", + "mw": 240.26 + }, + { + "smiles": "CC(CC=O)C=C", + "cid": 15683, + "name": "Compound_15683", + "mw": 98.14 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CO", + "cid": 15684, + "name": "Compound_15684", + "mw": 177.03 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-]", + "cid": 15685, + "name": "Compound_15685", + "mw": 224.22 + }, + { + "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C", + "cid": 15686, + "name": "Compound_15686", + "mw": 358.52 + }, + { + "smiles": "C1COCOCCO1", + "cid": 15687, + "name": "Compound_15687", + "mw": 118.13 + }, + { + "smiles": "CC(C)C[Al](CC(C)C)Cl", + "cid": 15688, + "name": "Compound_15688", + "mw": 176.67 + }, + { + "smiles": "C1CSC(=N1)N", + "cid": 15689, + "name": "Compound_15689", + "mw": 102.16 + }, + { + "smiles": "C1(=C(N=C(N=C1Cl)Cl)Cl)Cl", + "cid": 15690, + "name": "Compound_15690", + "mw": 217.87 + }, + { + "smiles": "C1=CC(C(C(C1Cl)Cl)Cl)Cl", + "cid": 15691, + "name": "Compound_15691", + "mw": 219.93 + }, + { + "smiles": "CN(C)C=NC1=CC=CC=C1", + "cid": 15692, + "name": "Compound_15692", + "mw": 148.21 + }, + { + "smiles": "CSC1=CC=CC(=C1)N", + "cid": 15693, + "name": "Compound_15693", + "mw": 139.22 + }, + { + "smiles": "CCCCCCCC=CCC=CCC=CCCCCC(=O)O", + "cid": 15694, + "name": "Compound_15694", + "mw": 306.49 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 15695, + "name": "Compound_15695", + "mw": 357.37 + }, + { + "smiles": "CC(=O)NC1=C2C3=C(C=C(C=C3)Cl)C(=O)C2=C(C=C1)Cl", + "cid": 15696, + "name": "Compound_15696", + "mw": 306.15 + }, + { + "smiles": "C1C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3N)Br", + "cid": 15697, + "name": "Compound_15697", + "mw": 339.03 + }, + { + "smiles": "CC(=O)NC1=C2C3=C(C=C(C=C3)Br)C(=O)C2=C(C=C1)Br", + "cid": 15698, + "name": "Compound_15698", + "mw": 395.05 + }, + { + "smiles": "C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C=CC2=O", + "cid": 15699, + "name": "Compound_15699", + "mw": 232.24 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=NO)C3=CC=CC=C31", + "cid": 15700, + "name": "Compound_15700", + "mw": 223.27 + }, + { + "smiles": "CC1CCCC(CCC(CCC(CCC1)C)C(C)C)C", + "cid": 15702, + "name": "Compound_15702", + "mw": 280.54 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)C(=O)N)Cl)C(=O)N", + "cid": 15703, + "name": "Compound_15703", + "mw": 301.94 + }, + { + "smiles": "CC(=O)NC1=NC=C(N=N1)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 15705, + "name": "Compound_15705", + "mw": 275.22 + }, + { + "smiles": "CC[SiH](Cl)Cl", + "cid": 15706, + "name": "Compound_15706", + "mw": 129.06 + }, + { + "smiles": "C(CCl)C(CCl)Cl", + "cid": 15707, + "name": "Compound_15707", + "mw": 161.46 + }, + { + "smiles": "CC1=CSC(=C1C)C", + "cid": 15710, + "name": "Compound_15710", + "mw": 126.22 + }, + { + "smiles": "CC1CCCS1", + "cid": 15711, + "name": "Compound_15711", + "mw": 102.2 + }, + { + "smiles": "CCCCCCCCC1CCCCC1", + "cid": 15712, + "name": "Compound_15712", + "mw": 196.38 + }, + { + "smiles": "CCCCCCCCCCC1CCCCC1", + "cid": 15713, + "name": "Compound_15713", + "mw": 224.43 + }, + { + "smiles": "CCCCCCCCCCCCC1CCCCC1", + "cid": 15714, + "name": "Compound_15714", + "mw": 252.49 + }, + { + "smiles": "CCCCCCCCCCCCCCC1CCCCC1", + "cid": 15715, + "name": "Compound_15715", + "mw": 280.54 + }, + { + "smiles": "CC1CC(C=C(C1)C)C", + "cid": 15716, + "name": "Compound_15716", + "mw": 124.23 + }, + { + "smiles": "C=CCOC(=O)CC1=CC=CC=C1", + "cid": 15717, + "name": "Compound_15717", + "mw": 176.22 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC(=O)O", + "cid": 15718, + "name": "Compound_15718", + "mw": 208.26 + }, + { + "smiles": "COC1=CC=CC(=C1)CC(=O)O", + "cid": 15719, + "name": "Compound_15719", + "mw": 166.18 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)O", + "cid": 15720, + "name": "Compound_15720", + "mw": 197.15 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC=C", + "cid": 15721, + "name": "Compound_15721", + "mw": 208.3 + }, + { + "smiles": "C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl", + "cid": 15722, + "name": "Compound_15722", + "mw": 303.83 + }, + { + "smiles": "C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 15723, + "name": "Compound_15723", + "mw": 267.37 + }, + { + "smiles": "CCC(=O)N1CC2CCC(C1)N2CC=CC3=CC=CC=C3", + "cid": 15724, + "name": "Compound_15724", + "mw": 284.4 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C(N2)C(F)(F)F", + "cid": 15725, + "name": "Compound_15725", + "mw": 214.19 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4(C3[C@H](CC2([C@]1(C(=O)C)O)C)O)C)F", + "cid": 15726, + "name": "Compound_15726", + "mw": 376.47 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)C4(C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6", + "cid": 15727, + "name": "Compound_15727", + "mw": 442.47 + }, + { + "smiles": "C1=CC(=C(C=C1CO)Cl)Cl", + "cid": 15728, + "name": "Compound_15728", + "mw": 177.03 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)F", + "cid": 15729, + "name": "Compound_15729", + "mw": 229.21 + }, + { + "smiles": "CCCCCCCCC1=CC=C(C=C1)O", + "cid": 15730, + "name": "Compound_15730", + "mw": 206.33 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2O)O", + "cid": 15731, + "name": "Compound_15731", + "mw": 186.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5", + "cid": 15732, + "name": "Compound_15732", + "mw": 364.4 + }, + { + "smiles": "CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC", + "cid": 15733, + "name": "Compound_15733", + "mw": 434.64 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC(=O)O2", + "cid": 15734, + "name": "Compound_15734", + "mw": 160.17 + }, + { + "smiles": "CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NC", + "cid": 15735, + "name": "Compound_15735", + "mw": 226.32 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br.[Cl-]", + "cid": 15736, + "name": "Compound_15736", + "mw": 370.72 + }, + { + "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC", + "cid": 15737, + "name": "Compound_15737", + "mw": 332.53 + }, + { + "smiles": "CCC(CC)Br", + "cid": 15738, + "name": "Compound_15738", + "mw": 151.05 + }, + { + "smiles": "CCCCOP(O)OCCCC", + "cid": 15739, + "name": "Compound_15739", + "mw": 194.21 + }, + { + "smiles": "CCC1=CC=CC=C1C2=CC=CC=C2", + "cid": 15742, + "name": "Compound_15742", + "mw": 182.27 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]", + "cid": 15743, + "name": "Compound_15743", + "mw": 530.41 + }, + { + "smiles": "C(CF)[NH2+]CCF.[Br-]", + "cid": 15745, + "name": "Compound_15745", + "mw": 190.03 + }, + { + "smiles": "C(CF)NCCF", + "cid": 15746, + "name": "Compound_15746", + "mw": 109.12 + }, + { + "smiles": "CC(C(F)(F)F)(F)F", + "cid": 15747, + "name": "Compound_15747", + "mw": 134.05 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)F", + "cid": 15748, + "name": "Compound_15748", + "mw": 218.27 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 15749, + "name": "Compound_15749", + "mw": 165.19 + }, + { + "smiles": "CC1=C(C=CC(=C1[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 15750, + "name": "Compound_15750", + "mw": 198.13 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C(C)C2=CC=CC=C2)O)C(C)C3=CC=CC=C3", + "cid": 15751, + "name": "Compound_15751", + "mw": 316.44 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]", + "cid": 15752, + "name": "Compound_15752", + "mw": 262.02 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 15753, + "name": "Compound_15753", + "mw": 258.23 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C2(C(CCC3=CC=CC=C32)C4=CC=CC=C4)O.[Cl-]", + "cid": 15754, + "name": "Compound_15754", + "mw": 452.04 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2(C(CCC3=CC=CC=C32)C4=CC=CC=C4)O", + "cid": 15755, + "name": "Compound_15755", + "mw": 415.58 + }, + { + "smiles": "C1CC=CC(C1)C2OCC3(CCC=CC3)CO2", + "cid": 15756, + "name": "Compound_15756", + "mw": 234.34 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 15757, + "name": "Compound_15757", + "mw": 334.2 + }, + { + "smiles": "C1=C(C(=O)NC(=O)N1)Cl", + "cid": 15758, + "name": "Compound_15758", + "mw": 146.53 + }, + { + "smiles": "CCCC1=CC=CC=C1N", + "cid": 15759, + "name": "Compound_15759", + "mw": 135.21 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC=C2CCN", + "cid": 15760, + "name": "Compound_15760", + "mw": 174.25 + }, + { + "smiles": "CC(C#N)C1=CC=CC=C1", + "cid": 15761, + "name": "Compound_15761", + "mw": 131.18 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NCCCOC)Cl", + "cid": 15762, + "name": "Compound_15762", + "mw": 273.77 + }, + { + "smiles": "CCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", + "cid": 15763, + "name": "Compound_15763", + "mw": 325.8 + }, + { + "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(N1)C3=CC=CC=C3", + "cid": 15764, + "name": "Compound_15764", + "mw": 272.74 + }, + { + "smiles": "CC1=NC(=CC=C1)N", + "cid": 15765, + "name": "Compound_15765", + "mw": 108.14 + }, + { + "smiles": "CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 15766, + "name": "Compound_15766", + "mw": 296.43 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 15767, + "name": "Compound_15767", + "mw": 280.37 + }, + { + "smiles": "C1=CC2=C(C=CC=C2Cl)C(=C1)Cl", + "cid": 15768, + "name": "Compound_15768", + "mw": 197.06 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2Cl)Cl", + "cid": 15769, + "name": "Compound_15769", + "mw": 197.06 + }, + { + "smiles": "CCO[Si](C)(C)C1=CC=CC=C1", + "cid": 15770, + "name": "Compound_15770", + "mw": 180.32 + }, + { + "smiles": "CO[Si](C)(C)C", + "cid": 15771, + "name": "Compound_15771", + "mw": 104.22 + }, + { + "smiles": "CCO[Si](C)(C)C", + "cid": 15772, + "name": "Compound_15772", + "mw": 118.25 + }, + { + "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOCCO.Cl.Cl", + "cid": 15773, + "name": "Compound_15773", + "mw": 554.51 + }, + { + "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOCCO", + "cid": 15774, + "name": "Compound_15774", + "mw": 481.58 + }, + { + "smiles": "C1=CC(=CC=C1F)[I+]C2=CC=C(C=C2)F.[Cl-]", + "cid": 15775, + "name": "Compound_15775", + "mw": 352.55 + }, + { + "smiles": "CC(C)OP(=O)(C)O", + "cid": 15778, + "name": "Compound_15778", + "mw": 138.1 + }, + { + "smiles": "CCCCCCCCOP(=O)(C)OCCCCCCCC", + "cid": 15779, + "name": "Compound_15779", + "mw": 320.45 + }, + { + "smiles": "C[Si](C)(CC1=CC=CC=C1)Cl", + "cid": 15780, + "name": "Compound_15780", + "mw": 184.74 + }, + { + "smiles": "CCC(=O)C1=CC(=C(C=C1)OC)OC", + "cid": 15781, + "name": "Compound_15781", + "mw": 194.23 + }, + { + "smiles": "CCC(=O)C1=CC(=C(C=C1)O)OC", + "cid": 15782, + "name": "Compound_15782", + "mw": 180.2 + }, + { + "smiles": "C(#N)C1=C(C(=C(C(=C1F)F)C#N)F)F", + "cid": 15783, + "name": "Compound_15783", + "mw": 200.09 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 15785, + "name": "Compound_15785", + "mw": 452.42 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)Cl", + "cid": 15786, + "name": "Compound_15786", + "mw": 249.65 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl", + "cid": 15787, + "name": "Compound_15787", + "mw": 284.1 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 15788, + "name": "Compound_15788", + "mw": 318.54 + }, + { + "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O", + "cid": 15789, + "name": "Compound_15789", + "mw": 343.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC[NH3+].[Cl-]", + "cid": 15790, + "name": "Compound_15790", + "mw": 291.95 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCN", + "cid": 15791, + "name": "Compound_15791", + "mw": 255.49 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[NH3+].[Cl-]", + "cid": 15792, + "name": "Compound_15792", + "mw": 305.98 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN", + "cid": 15793, + "name": "Compound_15793", + "mw": 269.52 + }, + { + "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)O", + "cid": 15794, + "name": "Compound_15794", + "mw": 239.27 + }, + { + "smiles": "CCOC(=O)C1(C=CCN(C=C1C)C)C2=CC=CC=C2", + "cid": 15795, + "name": "Compound_15795", + "mw": 271.36 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])F", + "cid": 15796, + "name": "Compound_15796", + "mw": 169.02 + }, + { + "smiles": "CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", + "cid": 15797, + "name": "Compound_15797", + "mw": 326.44 + }, + { + "smiles": "C(C(=O)N)N1C(=O)N(C(=O)N(C1=O)CC(=O)N)CC(=O)N", + "cid": 15798, + "name": "Compound_15798", + "mw": 300.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3OC2=O", + "cid": 15799, + "name": "Compound_15799", + "mw": 250.25 + }, + { + "smiles": "CCOC(=O)C1=CC2=CC=CC=C2OC1=O", + "cid": 15800, + "name": "Compound_15800", + "mw": 218.21 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCOS(=O)(=O)O", + "cid": 15802, + "name": "Compound_15802", + "mw": 348.55 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)CS(=O)(=O)O", + "cid": 15804, + "name": "Compound_15804", + "mw": 308.44 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5.Cl", + "cid": 15805, + "name": "Compound_15805", + "mw": 462.03 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)O", + "cid": 15806, + "name": "Compound_15806", + "mw": 225.25 + }, + { + "smiles": "CCC1=NC2=CC=CC=C2N1", + "cid": 15807, + "name": "Compound_15807", + "mw": 146.19 + }, + { + "smiles": "CCC(C)C1=CC(=C(C=C1)O)C(C)CC", + "cid": 15808, + "name": "Compound_15808", + "mw": 206.33 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])S", + "cid": 15809, + "name": "Compound_15809", + "mw": 155.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)SC(=O)C2=CC=CC=C2", + "cid": 15810, + "name": "Compound_15810", + "mw": 242.3 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)N.[Cl-]", + "cid": 15811, + "name": "Compound_15811", + "mw": 216.71 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)N", + "cid": 15812, + "name": "Compound_15812", + "mw": 180.25 + }, + { + "smiles": "C[N+]1(CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]", + "cid": 15813, + "name": "Compound_15813", + "mw": 429.43 + }, + { + "smiles": "CCOC(=S)SSSSC(=S)OCC", + "cid": 15814, + "name": "Compound_15814", + "mw": 306.55 + }, + { + "smiles": "CCOC(=S)SSSC(=S)OCC", + "cid": 15815, + "name": "Compound_15815", + "mw": 274.48 + }, + { + "smiles": "C(CCCCC(=O)O)CCCCC(=O)O", + "cid": 15816, + "name": "Compound_15816", + "mw": 216.28 + }, + { + "smiles": "CCCCOCNC(=O)C=C", + "cid": 15817, + "name": "Compound_15817", + "mw": 157.21 + }, + { + "smiles": "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O", + "cid": 15818, + "name": "Compound_15818", + "mw": 292.46 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC(=NC(=N2)N)N", + "cid": 15819, + "name": "Compound_15819", + "mw": 201.23 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)C", + "cid": 15820, + "name": "Compound_15820", + "mw": 124.15 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)C2=CC=CC=C2", + "cid": 15821, + "name": "Compound_15821", + "mw": 186.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC=N2)N", + "cid": 15822, + "name": "Compound_15822", + "mw": 172.19 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)CCl)N", + "cid": 15823, + "name": "Compound_15823", + "mw": 220.66 + }, + { + "smiles": "C(N1C(C(N(C1=O)CO)O)O)O", + "cid": 15824, + "name": "Compound_15824", + "mw": 178.14 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)O", + "cid": 15825, + "name": "Compound_15825", + "mw": 152.19 + }, + { + "smiles": "CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C", + "cid": 15826, + "name": "Compound_15826", + "mw": 590.72 + }, + { + "smiles": "CC(C)CCCC=O", + "cid": 15827, + "name": "Compound_15827", + "mw": 114.19 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=C[N+](=O)[O-])OCC2=CC=CC=C2", + "cid": 15828, + "name": "Compound_15828", + "mw": 285.3 + }, + { + "smiles": "CC(COCC1=C(C=CC(=C1Cl)Cl)Cl)O", + "cid": 15829, + "name": "Compound_15829", + "mw": 269.55 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)[O-].[NH4+]", + "cid": 15830, + "name": "Compound_15830", + "mw": 139.15 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C=C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 15831, + "name": "Compound_15831", + "mw": 305.42 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCN=C(N)N", + "cid": 15833, + "name": "Compound_15833", + "mw": 175.23 + }, + { + "smiles": "C=CCOC(=O)C=CC1=CC=CC=C1", + "cid": 15834, + "name": "Compound_15834", + "mw": 188.23 + }, + { + "smiles": "CC1=CC=C(C=C1)C=CC(=O)O", + "cid": 15835, + "name": "Compound_15835", + "mw": 162.19 + }, + { + "smiles": "CCN(CC)CC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 15837, + "name": "Compound_15837", + "mw": 293.41 + }, + { + "smiles": "CC(C)OP(=O)(C)SCC[N+](C)(C)C.[I-]", + "cid": 15839, + "name": "Compound_15839", + "mw": 367.23 + }, + { + "smiles": "CC(=NNC(=O)N)C1=CC=C(C=C1)N=NC(C#N)C#N", + "cid": 15841, + "name": "Compound_15841", + "mw": 269.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)Br", + "cid": 15842, + "name": "Compound_15842", + "mw": 235.08 + }, + { + "smiles": "C1=CC(=CC=C1C(C(C#N)C#N)Br)Cl", + "cid": 15843, + "name": "Compound_15843", + "mw": 269.53 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NCC(C#N)C#N", + "cid": 15844, + "name": "Compound_15844", + "mw": 228.25 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NCCC(C#N)C#N", + "cid": 15845, + "name": "Compound_15845", + "mw": 242.28 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C#N)C#N", + "cid": 15846, + "name": "Compound_15846", + "mw": 156.19 + }, + { + "smiles": "C1=CC(=CC=C1C=C(C#N)C#N)Cl", + "cid": 15847, + "name": "Compound_15847", + "mw": 188.62 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N=NC(C#N)C#N", + "cid": 15848, + "name": "Compound_15848", + "mw": 212.21 + }, + { + "smiles": "CC1=C(SC=N1)CCCl.C(CS(=O)(=O)O)S(=O)(=O)O", + "cid": 15850, + "name": "Compound_15850", + "mw": 351.86 + }, + { + "smiles": "CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl", + "cid": 15851, + "name": "Compound_15851", + "mw": 274.19 + }, + { + "smiles": "CC(C)(C)[NH2+]CCCC[NH3+].[Cl-].[Cl-]", + "cid": 15852, + "name": "Compound_15852", + "mw": 217.18 + }, + { + "smiles": "CC(C)(C)NCCCCN", + "cid": 15853, + "name": "Compound_15853", + "mw": 144.26 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O", + "cid": 15854, + "name": "Compound_15854", + "mw": 446.5 + }, + { + "smiles": "C[N+](C)(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F.[I-]", + "cid": 15855, + "name": "Compound_15855", + "mw": 465.3 + }, + { + "smiles": "C1=CC(=CC(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F", + "cid": 15857, + "name": "Compound_15857", + "mw": 327.22 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)O.C(CO)N", + "cid": 15858, + "name": "Compound_15858", + "mw": 225.29 + }, + { + "smiles": "C=C(CCl)CCl", + "cid": 15859, + "name": "Compound_15859", + "mw": 125.0 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 15861, + "name": "Compound_15861", + "mw": 345.87 + }, + { + "smiles": "CCOC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 15862, + "name": "Compound_15862", + "mw": 211.17 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=O", + "cid": 15863, + "name": "Compound_15863", + "mw": 167.12 + }, + { + "smiles": "COC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 15864, + "name": "Compound_15864", + "mw": 197.15 + }, + { + "smiles": "C[NH+](C)CC1=CC=CC=C1.[Cl-]", + "cid": 15865, + "name": "Compound_15865", + "mw": 171.67 + }, + { + "smiles": "CCCCCCCCCCC1C(O1)CCCCCC(=O)[O-].CCCCCCCCC1C(O1)CCCCCCCC(=O)[O-].[Mg+2]", + "cid": 15866, + "name": "Compound_15866", + "mw": 619.22 + }, + { + "smiles": "CCCCCCCCCCC1C(O1)CCCCCC(=O)O", + "cid": 15867, + "name": "Compound_15867", + "mw": 298.47 + }, + { + "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)O", + "cid": 15868, + "name": "Compound_15868", + "mw": 298.47 + }, + { + "smiles": "C1CC2(CCC1(CC2)C[NH2+]CC3=CC=CC=C3Cl)C[NH2+]CC4=CC=CC=C4Cl.[Cl-].[Cl-]", + "cid": 15869, + "name": "Compound_15869", + "mw": 490.35 + }, + { + "smiles": "C1CC2(CCC1(CC2)CNCC3=CC=CC=C3Cl)CNCC4=CC=CC=C4Cl", + "cid": 15870, + "name": "Compound_15870", + "mw": 417.42 + }, + { + "smiles": "CCC(C(=O)OC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", + "cid": 15871, + "name": "Compound_15871", + "mw": 299.84 + }, + { + "smiles": "CCC(C(=O)OC1=C(C=CC=C1C)C)N(CC)CC", + "cid": 15872, + "name": "Compound_15872", + "mw": 263.38 + }, + { + "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1C(C)C)C(C)C.[Cl-]", + "cid": 15873, + "name": "Compound_15873", + "mw": 327.9 + }, + { + "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1C(C)C)C(C)C", + "cid": 15874, + "name": "Compound_15874", + "mw": 291.44 + }, + { + "smiles": "C1=CC(=CC(=C1)C(=O)O)C#N", + "cid": 15875, + "name": "Compound_15875", + "mw": 147.13 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])CC(=O)O", + "cid": 15876, + "name": "Compound_15876", + "mw": 181.15 + }, + { + "smiles": "CCC(C)CS", + "cid": 15877, + "name": "Compound_15877", + "mw": 104.22 + }, + { + "smiles": "C1CC2=C(C1)C=C(C=C2)OCC(=O)O", + "cid": 15878, + "name": "Compound_15878", + "mw": 192.21 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)CC(=O)O", + "cid": 15879, + "name": "Compound_15879", + "mw": 170.59 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)O)Cl", + "cid": 15880, + "name": "Compound_15880", + "mw": 170.59 + }, + { + "smiles": "C1=CC(=CC=C1O)OCC(=O)O", + "cid": 15881, + "name": "Compound_15881", + "mw": 168.15 + }, + { + "smiles": "COC1=CC=CC=C1OCC(=O)O", + "cid": 15882, + "name": "Compound_15882", + "mw": 182.17 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)O", + "cid": 15883, + "name": "Compound_15883", + "mw": 197.15 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)C", + "cid": 15884, + "name": "Compound_15884", + "mw": 178.27 + }, + { + "smiles": "COC1=CC=C(C=C1)SC", + "cid": 15885, + "name": "Compound_15885", + "mw": 154.23 + }, + { + "smiles": "CN(C1=CC=C(C=C1)S(=NN)(=O)O)C(=O)O", + "cid": 15886, + "name": "Compound_15886", + "mw": 245.26 + }, + { + "smiles": "CCC(=O)C1(CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F)[NH+]3CCOCC3.[Cl-].[Cl-]", + "cid": 15887, + "name": "Compound_15887", + "mw": 463.42 + }, + { + "smiles": "CCC(=O)C1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)N3CCOCC3", + "cid": 15888, + "name": "Compound_15888", + "mw": 390.5 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4F)O", + "cid": 15889, + "name": "Compound_15889", + "mw": 290.38 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O", + "cid": 15890, + "name": "Compound_15890", + "mw": 226.28 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)Cl", + "cid": 15891, + "name": "Compound_15891", + "mw": 156.57 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C#N", + "cid": 15892, + "name": "Compound_15892", + "mw": 193.2 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CON=C(N)N)Cl", + "cid": 15894, + "name": "Compound_15894", + "mw": 234.09 + }, + { + "smiles": "C1=CC=C(C=C1)CCON=C(N)N", + "cid": 15896, + "name": "Compound_15896", + "mw": 179.22 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N", + "cid": 15897, + "name": "Compound_15897", + "mw": 203.21 + }, + { + "smiles": "CCC1(CN(C1=O)C)C2=CC=CC=C2", + "cid": 15898, + "name": "Compound_15898", + "mw": 189.26 + }, + { + "smiles": "CC(C)(C)S(=O)(=O)C(C)(C)C", + "cid": 15899, + "name": "Compound_15899", + "mw": 178.3 + }, + { + "smiles": "CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1", + "cid": 15900, + "name": "Compound_15900", + "mw": 326.5 + }, + { + "smiles": "CC(C)CC(=O)C(C)C", + "cid": 15901, + "name": "Compound_15901", + "mw": 128.21 + }, + { + "smiles": "C(=C(Cl)Cl)(C(Cl)(Cl)Cl)Cl", + "cid": 15902, + "name": "Compound_15902", + "mw": 248.75 + }, + { + "smiles": "C1C(O1)CCC2CO2", + "cid": 15903, + "name": "Compound_15903", + "mw": 114.14 + }, + { + "smiles": "CC(=O)N1CCCCCC1=O", + "cid": 15904, + "name": "Compound_15904", + "mw": 155.2 + }, + { + "smiles": "CC(=C)C(=O)OCCCl", + "cid": 15905, + "name": "Compound_15905", + "mw": 148.59 + }, + { + "smiles": "C(CSSCCO)O", + "cid": 15906, + "name": "Compound_15906", + "mw": 154.26 + }, + { + "smiles": "C1=CC(=CC=C1OCCO)Cl", + "cid": 15907, + "name": "Compound_15907", + "mw": 172.61 + }, + { + "smiles": "CCN=C=NCCCN(C)C", + "cid": 15908, + "name": "Compound_15908", + "mw": 155.25 + }, + { + "smiles": "CC(=O)C=CC1=CC=CC=C1", + "cid": 15909, + "name": "Compound_15909", + "mw": 146.19 + }, + { + "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl", + "cid": 15910, + "name": "Compound_15910", + "mw": 265.91 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC=N2)C3=CC=CC=C3", + "cid": 15912, + "name": "Compound_15912", + "mw": 233.27 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC=C1.[OH-]", + "cid": 15913, + "name": "Compound_15913", + "mw": 153.22 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=CC(=CC(C1=O)C)C)C.[Cl-]", + "cid": 15915, + "name": "Compound_15915", + "mw": 286.85 + }, + { + "smiles": "CCN(CC)CCN1C(=CC(=CC(C1=O)C)C)C", + "cid": 15916, + "name": "Compound_15916", + "mw": 250.39 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1CCCCC3=CC=C(C=C3)Cl)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 15917, + "name": "Compound_15917", + "mw": 463.96 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CCCCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 15918, + "name": "Compound_15918", + "mw": 373.92 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CC(C)[NH+]2CCCC2)C)C.[Cl-]", + "cid": 15919, + "name": "Compound_15919", + "mw": 298.86 + }, + { + "smiles": "CC1C=C(C=C(N(C1=O)CC(C)N2CCCC2)C)C", + "cid": 15920, + "name": "Compound_15920", + "mw": 262.4 + }, + { + "smiles": "CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C", + "cid": 15921, + "name": "Compound_15921", + "mw": 454.74 + }, + { + "smiles": "C1=COC(=C1)C=CC(=O)NN(CCCl)CCCl", + "cid": 15922, + "name": "Compound_15922", + "mw": 277.15 + }, + { + "smiles": "C1=COC(=C1)C(=O)N(CCCl)CCCl", + "cid": 15923, + "name": "Compound_15923", + "mw": 236.1 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)N(CCCl)CCCl", + "cid": 15925, + "name": "Compound_15925", + "mw": 281.09 + }, + { + "smiles": "CC[N+]1=CC=CC=C1.[Br-]", + "cid": 15927, + "name": "Compound_15927", + "mw": 188.07 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)C2=CC=CC=C2.Cl.Cl", + "cid": 15930, + "name": "Compound_15930", + "mw": 551.56 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)C2=CC=CC=C2", + "cid": 15931, + "name": "Compound_15931", + "mw": 478.64 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CC[NH+](CC)CC.[Cl-]", + "cid": 15932, + "name": "Compound_15932", + "mw": 315.8 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC#CCN(CC)CC", + "cid": 15933, + "name": "Compound_15933", + "mw": 279.34 + }, + { + "smiles": "CC[NH+](CC)CCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C.[Cl-]", + "cid": 15934, + "name": "Compound_15934", + "mw": 349.88 + }, + { + "smiles": "CCN(CC)CCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C", + "cid": 15935, + "name": "Compound_15935", + "mw": 313.42 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2C[NH2+]CCO2.[Cl-]", + "cid": 15936, + "name": "Compound_15936", + "mw": 363.87 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2CNCCO2", + "cid": 15937, + "name": "Compound_15937", + "mw": 327.41 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]", + "cid": 15938, + "name": "Compound_15938", + "mw": 257.16 + }, + { + "smiles": "CC[N+](C)(CC)CCNC(=O)C1=CC=CC=C1N.[Br-]", + "cid": 15940, + "name": "Compound_15940", + "mw": 330.27 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC=C1[N+](=O)[O-].[Cl-]", + "cid": 15942, + "name": "Compound_15942", + "mw": 301.77 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1[N+](=O)[O-]", + "cid": 15943, + "name": "Compound_15943", + "mw": 265.31 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC=C1NC(=O)OC(C)C.[Cl-]", + "cid": 15944, + "name": "Compound_15944", + "mw": 357.88 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1NC(=O)OC(C)C", + "cid": 15945, + "name": "Compound_15945", + "mw": 321.42 + }, + { + "smiles": "CN1CNC(=O)NC1", + "cid": 15947, + "name": "Compound_15947", + "mw": 115.14 + }, + { + "smiles": "C[C@@]1(CC2C3CCC4=CC(=O)CCC4C3CCC2([C@H]1O)C)O", + "cid": 15948, + "name": "Compound_15948", + "mw": 304.43 + }, + { + "smiles": "C[SiH](C1=CC=CO1)C2=CC=CO2", + "cid": 15949, + "name": "Compound_15949", + "mw": 178.26 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)NC(C)C)Cl", + "cid": 15950, + "name": "Compound_15950", + "mw": 243.74 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)N(CC)CC", + "cid": 15951, + "name": "Compound_15951", + "mw": 229.71 + }, + { + "smiles": "CCS(=O)(=O)OC", + "cid": 15952, + "name": "Compound_15952", + "mw": 124.16 + }, + { + "smiles": "CCCCOS(=O)(=O)C", + "cid": 15953, + "name": "Compound_15953", + "mw": 152.21 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Sn+2]", + "cid": 15954, + "name": "Compound_15954", + "mw": 681.63 + }, + { + "smiles": "CCOC(=O)NC1=C(C2=C(C3=C(C2)C=C(C=C3)Cl)C(=C1Cl)Cl)Cl", + "cid": 15955, + "name": "Compound_15955", + "mw": 391.08 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC", + "cid": 15956, + "name": "Compound_15956", + "mw": 226.23 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=NC(=O)NC(=O)N2", + "cid": 15957, + "name": "Compound_15957", + "mw": 215.21 + }, + { + "smiles": "CSC1=NC(=O)NC(=N1)C2=CC=CC=C2", + "cid": 15961, + "name": "Compound_15961", + "mw": 219.27 + }, + { + "smiles": "CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 15963, + "name": "Compound_15963", + "mw": 291.17 + }, + { + "smiles": "CCCCCCOC(=O)COC1=CC(=CC(=C1)Cl)Cl", + "cid": 15964, + "name": "Compound_15964", + "mw": 305.2 + }, + { + "smiles": "C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N", + "cid": 15965, + "name": "Compound_15965", + "mw": 241.46 + }, + { + "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C)[N+](=O)[O-]", + "cid": 15966, + "name": "Compound_15966", + "mw": 281.31 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)NC)C(C)(C)C", + "cid": 15967, + "name": "Compound_15967", + "mw": 277.41 + }, + { + "smiles": "COC(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 15969, + "name": "Compound_15969", + "mw": 220.06 + }, + { + "smiles": "C1=CSC(=C1)CC(=O)O", + "cid": 15970, + "name": "Compound_15970", + "mw": 142.18 + }, + { + "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl)Cl", + "cid": 15971, + "name": "Compound_15971", + "mw": 460.7 + }, + { + "smiles": "CC1=CC(=CC=C1)OC2=NC(=NC(=N2)OC3=CC=CC(=C3)C)OC4=CC=CC(=C4)C", + "cid": 15972, + "name": "Compound_15972", + "mw": 399.45 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=CC=C3)OC4=CC=CC=C4", + "cid": 15973, + "name": "Compound_15973", + "mw": 357.37 + }, + { + "smiles": "C1CC(NC1)CCC2=CNC3=C2C=C(C=C3)O", + "cid": 15975, + "name": "Compound_15975", + "mw": 230.31 + }, + { + "smiles": "CCCCCCCCCCCC[NH+](C)C.CC(=O)[O-]", + "cid": 15976, + "name": "Compound_15976", + "mw": 273.46 + }, + { + "smiles": "CC1=COC(CC1)(C)C=O", + "cid": 15977, + "name": "Compound_15977", + "mw": 140.18 + }, + { + "smiles": "CCCC[Pb](CCCC)(CCCC)CCCC", + "cid": 15978, + "name": "Compound_15978", + "mw": 435.66 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C", + "cid": 15979, + "name": "Compound_15979", + "mw": 268.53 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCNC2=CC=CC=[NH+]2)O.[Cl-]", + "cid": 15980, + "name": "Compound_15980", + "mw": 264.76 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCNC2=CC=CC=N2)O", + "cid": 15981, + "name": "Compound_15981", + "mw": 228.3 + }, + { + "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C=C(CC)C(=O)O)I)I", + "cid": 15985, + "name": "Compound_15985", + "mw": 639.01 + }, + { + "smiles": "C1C(COC(O1)C2=CC=CC=C2)(COC(=O)N)COC(=O)N", + "cid": 15986, + "name": "Compound_15986", + "mw": 310.31 + }, + { + "smiles": "C[C@@]12[C@H](CC[C@@]1(C3CC[C@@]4(C[C@H](CC[C@@]4(C3C[C@H]2O)CO)O)O)O)C5=CC(=O)OC5", + "cid": 15987, + "name": "Compound_15987", + "mw": 422.52 + }, + { + "smiles": "CN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 15988, + "name": "Compound_15988", + "mw": 321.46 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", + "cid": 15989, + "name": "Compound_15989", + "mw": 393.53 + }, + { + "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 15990, + "name": "Compound_15990", + "mw": 365.47 + }, + { + "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)Cl", + "cid": 15991, + "name": "Compound_15991", + "mw": 383.92 + }, + { + "smiles": "C1CC2CC(CC(C1)N2CC3=CC=CC=C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O", + "cid": 15992, + "name": "Compound_15992", + "mw": 441.57 + }, + { + "smiles": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O", + "cid": 15993, + "name": "Compound_15993", + "mw": 491.18 + }, + { + "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)Cl)C(=C1)S(=O)(=O)Cl", + "cid": 15994, + "name": "Compound_15994", + "mw": 325.19 + }, + { + "smiles": "CCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 15995, + "name": "Compound_15995", + "mw": 283.54 + }, + { + "smiles": "CCCCCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 15996, + "name": "Compound_15996", + "mw": 333.25 + }, + { + "smiles": "CCCCOCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 15997, + "name": "Compound_15997", + "mw": 335.23 + }, + { + "smiles": "CCCCC(CC)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 15998, + "name": "Compound_15998", + "mw": 367.7 + }, + { + "smiles": "CCCCOCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 15999, + "name": "Compound_15999", + "mw": 369.67 + }, + { + "smiles": "CCCCOCCOCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 16000, + "name": "Compound_16000", + "mw": 413.72 + }, + { + "smiles": "CCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 16001, + "name": "Compound_16001", + "mw": 263.12 + }, + { + "smiles": "CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 16002, + "name": "Compound_16002", + "mw": 321.2 + }, + { + "smiles": "CCCN(CCC)C(=O)SCCC", + "cid": 16003, + "name": "Compound_16003", + "mw": 203.35 + }, + { + "smiles": "C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl", + "cid": 16004, + "name": "Compound_16004", + "mw": 230.91 + }, + { + "smiles": "COC(=O)COC1=CC=CC2=CC=CC=C21", + "cid": 16006, + "name": "Compound_16006", + "mw": 216.24 + }, + { + "smiles": "CNC(=O)NC1=NC2=CC=CC=C2S1", + "cid": 16007, + "name": "Compound_16007", + "mw": 207.26 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N", + "cid": 16008, + "name": "Compound_16008", + "mw": 227.56 + }, + { + "smiles": "CC(C)(C)OOC(=O)C=CC(=O)O", + "cid": 16009, + "name": "Compound_16009", + "mw": 188.18 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NN(C)C", + "cid": 16010, + "name": "Compound_16010", + "mw": 206.25 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 16012, + "name": "Compound_16012", + "mw": 328.35 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 16013, + "name": "Compound_16013", + "mw": 534.37 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O", + "cid": 16014, + "name": "Compound_16014", + "mw": 468.43 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 16015, + "name": "Compound_16015", + "mw": 452.38 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 16016, + "name": "Compound_16016", + "mw": 408.41 + }, + { + "smiles": "C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=N)C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)C(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 16018, + "name": "Compound_16018", + "mw": 781.74 + }, + { + "smiles": "C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=N)C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)C(=C3)S(=O)(=O)O)S(=O)(=O)O", + "cid": 16019, + "name": "Compound_16019", + "mw": 737.78 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CO)O", + "cid": 16020, + "name": "Compound_16020", + "mw": 210.23 + }, + { + "smiles": "CCC1(CCCCC1)O", + "cid": 16021, + "name": "Compound_16021", + "mw": 128.22 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Br)Cl)O", + "cid": 16022, + "name": "Compound_16022", + "mw": 241.9 + }, + { + "smiles": "C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl", + "cid": 16023, + "name": "Compound_16023", + "mw": 338.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)Br", + "cid": 16024, + "name": "Compound_16024", + "mw": 245.12 + }, + { + "smiles": "CCC(C(=O)OC1=C(C=CC=C1OC)OC)[NH+](CC)CC.[Cl-]", + "cid": 16025, + "name": "Compound_16025", + "mw": 331.84 + }, + { + "smiles": "CCC(C(=O)OC1=C(C=CC=C1OC)OC)N(CC)CC", + "cid": 16026, + "name": "Compound_16026", + "mw": 295.38 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.[N+](=O)([O-])[O-]", + "cid": 16027, + "name": "Compound_16027", + "mw": 304.47 + }, + { + "smiles": "CCCC#CCCC", + "cid": 16029, + "name": "Compound_16029", + "mw": 110.2 + }, + { + "smiles": "CCCCC#CCCCC", + "cid": 16030, + "name": "Compound_16030", + "mw": 138.25 + }, + { + "smiles": "CCN(CC)CCS.Cl", + "cid": 16031, + "name": "Compound_16031", + "mw": 169.72 + }, + { + "smiles": "CCN(CC)CCS", + "cid": 16032, + "name": "Compound_16032", + "mw": 133.26 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O", + "cid": 16033, + "name": "Compound_16033", + "mw": 248.37 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1", + "cid": 16034, + "name": "Compound_16034", + "mw": 151.16 + }, + { + "smiles": "C(CCl)N=C=O", + "cid": 16035, + "name": "Compound_16035", + "mw": 105.52 + }, + { + "smiles": "C1CCC(CC1)C2=CC(=CC=C2)O", + "cid": 16036, + "name": "Compound_16036", + "mw": 176.26 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)O)[NH2+]CC(C2=CC(=CC(=C2)O)O)O.[Br-]", + "cid": 16037, + "name": "Compound_16037", + "mw": 384.27 + }, + { + "smiles": "CCCC1(CC[NH+](C1)CCC2=CC=C(C=C2)[NH3+])C3=CC(=CC=C3)OC.[Cl-].[Cl-]", + "cid": 16038, + "name": "Compound_16038", + "mw": 411.42 + }, + { + "smiles": "CCCC1(CCN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)OC", + "cid": 16039, + "name": "Compound_16039", + "mw": 338.5 + }, + { + "smiles": "CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)O)C", + "cid": 16040, + "name": "Compound_16040", + "mw": 302.46 + }, + { + "smiles": "C(C(C(CO)Br)Br)O", + "cid": 16041, + "name": "Compound_16041", + "mw": 247.91 + }, + { + "smiles": "C([C@H]([C@H](CBr)O)O)Br", + "cid": 16042, + "name": "Compound_16042", + "mw": 247.91 + }, + { + "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)O", + "cid": 16043, + "name": "Compound_16043", + "mw": 166.22 + }, + { + "smiles": "CC[NH+](CC)CCC1=[NH+]C(=[NH+]O1)C2=CC=CC=C2.[O-]P(=O)([O-])[O-]", + "cid": 16044, + "name": "Compound_16044", + "mw": 343.32 + }, + { + "smiles": "CC[NH+](CC)CCC1=NC(=NO1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 16045, + "name": "Compound_16045", + "mw": 437.45 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)C(=O)O", + "cid": 16046, + "name": "Compound_16046", + "mw": 178.23 + }, + { + "smiles": "CC(CC(=O)O)Cl", + "cid": 16048, + "name": "Compound_16048", + "mw": 122.55 + }, + { + "smiles": "C[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 16050, + "name": "Compound_16050", + "mw": 345.87 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 16051, + "name": "Compound_16051", + "mw": 309.41 + }, + { + "smiles": "C1=CC(=CC=C1C(CC(=O)O)N)N(CCCl)CCCl", + "cid": 16052, + "name": "Compound_16052", + "mw": 305.2 + }, + { + "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)O", + "cid": 16053, + "name": "Compound_16053", + "mw": 197.24 + }, + { + "smiles": "C1=CC2=C(C=CN2)C=C1O", + "cid": 16054, + "name": "Compound_16054", + "mw": 133.15 + }, + { + "smiles": "CS(=O)(=O)OCC=CCOS(=O)(=O)C", + "cid": 16055, + "name": "Compound_16055", + "mw": 244.29 + }, + { + "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C#N", + "cid": 16057, + "name": "Compound_16057", + "mw": 265.91 + }, + { + "smiles": "C1C(O1)COCCOCCOCCOCC2CO2", + "cid": 16058, + "name": "Compound_16058", + "mw": 262.3 + }, + { + "smiles": "CC1(COC1=O)C", + "cid": 16059, + "name": "Compound_16059", + "mw": 100.12 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=NO)C", + "cid": 16060, + "name": "Compound_16060", + "mw": 250.34 + }, + { + "smiles": "CC(=NO)C1=CC=CS1", + "cid": 16061, + "name": "Compound_16061", + "mw": 141.19 + }, + { + "smiles": "C[NH+](C)CCN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 16062, + "name": "Compound_16062", + "mw": 448.32 + }, + { + "smiles": "CCCCCCCCCCCC(CC(=O)O)O", + "cid": 16064, + "name": "Compound_16064", + "mw": 244.37 + }, + { + "smiles": "CC(=O)[C@]1(CC[C@@H]2C1(CC[C@H]3C2C=C(C4=CC(=O)CCC34C)Cl)C)O", + "cid": 16065, + "name": "Compound_16065", + "mw": 362.9 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC", + "cid": 16066, + "name": "Compound_16066", + "mw": 278.35 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4C3CCC(=O)C4)C)O", + "cid": 16067, + "name": "Compound_16067", + "mw": 290.45 + }, + { + "smiles": "CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC=C3OC(=O)C", + "cid": 16068, + "name": "Compound_16068", + "mw": 324.29 + }, + { + "smiles": "C1=CC(=CC=C1O)OC2=CC=C(C=C2)O", + "cid": 16069, + "name": "Compound_16069", + "mw": 202.21 + }, + { + "smiles": "C(CN(CCN)CCO)N", + "cid": 16070, + "name": "Compound_16070", + "mw": 147.22 + }, + { + "smiles": "C1CC2CC1CCC2O", + "cid": 16071, + "name": "Compound_16071", + "mw": 126.2 + }, + { + "smiles": "CNC(=O)OCC1=CC(=C(C=C1)Cl)Cl", + "cid": 16072, + "name": "Compound_16072", + "mw": 234.08 + }, + { + "smiles": "CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl", + "cid": 16073, + "name": "Compound_16073", + "mw": 223.66 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)N)Br", + "cid": 16074, + "name": "Compound_16074", + "mw": 215.05 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)N", + "cid": 16075, + "name": "Compound_16075", + "mw": 170.6 + }, + { + "smiles": "C1=C(C(=O)C(=C(N1)Cl)Cl)Cl", + "cid": 16076, + "name": "Compound_16076", + "mw": 198.44 + }, + { + "smiles": "CC1(C2CCC1(C(=O)NC2=O)C)C", + "cid": 16077, + "name": "Compound_16077", + "mw": 181.23 + }, + { + "smiles": "CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O", + "cid": 16078, + "name": "Compound_16078", + "mw": 314.47 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", + "cid": 16079, + "name": "Compound_16079", + "mw": 462.82 + }, + { + "smiles": "CCN(CC)CCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", + "cid": 16080, + "name": "Compound_16080", + "mw": 389.9 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C2=CC=CC=C2)NCC", + "cid": 16081, + "name": "Compound_16081", + "mw": 243.31 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C2=CC=CC=C2)Cl", + "cid": 16082, + "name": "Compound_16082", + "mw": 220.66 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)Cl", + "cid": 16083, + "name": "Compound_16083", + "mw": 164.0 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 16084, + "name": "Compound_16084", + "mw": 354.42 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC)NC", + "cid": 16085, + "name": "Compound_16085", + "mw": 153.19 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)NCC", + "cid": 16086, + "name": "Compound_16086", + "mw": 181.24 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3)OC4=CC=CC=C4", + "cid": 16087, + "name": "Compound_16087", + "mw": 356.39 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC=CC=C3", + "cid": 16088, + "name": "Compound_16088", + "mw": 297.75 + }, + { + "smiles": "CCC1=CC=CC=C1Br", + "cid": 16089, + "name": "Compound_16089", + "mw": 185.06 + }, + { + "smiles": "CCCCCC(C)Br", + "cid": 16090, + "name": "Compound_16090", + "mw": 179.1 + }, + { + "smiles": "CCCCC(CC)Br", + "cid": 16091, + "name": "Compound_16091", + "mw": 179.1 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC2=CC=CC=C2O1.[Cl-]", + "cid": 16092, + "name": "Compound_16092", + "mw": 286.83 + }, + { + "smiles": "CCN(CC)CCSC1=NC2=CC=CC=C2O1", + "cid": 16093, + "name": "Compound_16093", + "mw": 250.37 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)C(=N)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 16094, + "name": "Compound_16094", + "mw": 327.34 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)C(=N)N", + "cid": 16095, + "name": "Compound_16095", + "mw": 177.25 + }, + { + "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])C(=O)O", + "cid": 16096, + "name": "Compound_16096", + "mw": 181.15 + }, + { + "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O", + "cid": 16097, + "name": "Compound_16097", + "mw": 181.15 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Al+3]", + "cid": 16098, + "name": "Compound_16098", + "mw": 393.29 + }, + { + "smiles": "C1CCN(C1)CC(=O)C=C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 16101, + "name": "Compound_16101", + "mw": 291.39 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=CC=CC=C42", + "cid": 16103, + "name": "Compound_16103", + "mw": 292.39 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl", + "cid": 16104, + "name": "Compound_16104", + "mw": 326.83 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42", + "cid": 16105, + "name": "Compound_16105", + "mw": 309.44 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42", + "cid": 16106, + "name": "Compound_16106", + "mw": 291.4 + }, + { + "smiles": "CC(C)(CO)C(C(=O)NCCC(C(=O)O)O)O", + "cid": 16107, + "name": "Compound_16107", + "mw": 249.26 + }, + { + "smiles": "CC(C)(CO)C(C(=O)NCC(CC(=O)O)O)O", + "cid": 16108, + "name": "Compound_16108", + "mw": 249.26 + }, + { + "smiles": "C[N+](C)(C)CCCOP(=O)(C)F.[I-]", + "cid": 16109, + "name": "Compound_16109", + "mw": 325.1 + }, + { + "smiles": "C1CN1P(=O)(NC(=O)OCC2=CC=CC=C2)N3CC3", + "cid": 16111, + "name": "Compound_16111", + "mw": 281.25 + }, + { + "smiles": "C[NH+]1CCC[NH+](CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 16114, + "name": "Compound_16114", + "mw": 387.78 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", + "cid": 16115, + "name": "Compound_16115", + "mw": 290.75 + }, + { + "smiles": "CC1CCCCC1NC(=O)NC2=CC=CC=C2", + "cid": 16116, + "name": "Compound_16116", + "mw": 232.33 + }, + { + "smiles": "C1=C(C2=NSN=C2C(=C1Cl)Cl)Cl", + "cid": 16117, + "name": "Compound_16117", + "mw": 239.51 + }, + { + "smiles": "CS(=N)(=O)CCC(C(=O)O)N", + "cid": 16118, + "name": "Compound_16118", + "mw": 180.23 + }, + { + "smiles": "CCCC[Sn](CCCC)(CCCC)F", + "cid": 16120, + "name": "Compound_16120", + "mw": 309.06 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[I-].[I-]", + "cid": 16121, + "name": "Compound_16121", + "mw": 440.07 + }, + { + "smiles": "[C-]#[N+]C1=CC=CC2=CC=CC=C21", + "cid": 16122, + "name": "Compound_16122", + "mw": 153.18 + }, + { + "smiles": "C(P(=O)(O)O)P(=O)(O)O", + "cid": 16124, + "name": "Compound_16124", + "mw": 176.0 + }, + { + "smiles": "COC1=C(C=CC(=C1)Cl)Cl", + "cid": 16125, + "name": "Compound_16125", + "mw": 177.03 + }, + { + "smiles": "COC1=C(C(=CC=C1)Cl)Cl", + "cid": 16126, + "name": "Compound_16126", + "mw": 177.03 + }, + { + "smiles": "COC1=C(C=CC=C1Cl)Cl", + "cid": 16127, + "name": "Compound_16127", + "mw": 177.03 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC[NH+](CCO)CCO.[Cl-]", + "cid": 16128, + "name": "Compound_16128", + "mw": 379.88 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCN(CCO)CCO", + "cid": 16129, + "name": "Compound_16129", + "mw": 343.42 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 16130, + "name": "Compound_16130", + "mw": 377.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 16131, + "name": "Compound_16131", + "mw": 341.45 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)CC", + "cid": 16132, + "name": "Compound_16132", + "mw": 307.38 + }, + { + "smiles": "C1=CC(=CC=C1N=C=S)Br", + "cid": 16133, + "name": "Compound_16133", + "mw": 214.09 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)N)N", + "cid": 16134, + "name": "Compound_16134", + "mw": 154.18 + }, + { + "smiles": "CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C", + "cid": 16135, + "name": "Compound_16135", + "mw": 240.3 + }, + { + "smiles": "CCCC(C)(C)C1=CC=CC=C1", + "cid": 16136, + "name": "Compound_16136", + "mw": 162.28 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C21)C", + "cid": 16137, + "name": "Compound_16137", + "mw": 160.26 + }, + { + "smiles": "CC1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CC4C(O4)CC3C", + "cid": 16138, + "name": "Compound_16138", + "mw": 394.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O", + "cid": 16139, + "name": "Compound_16139", + "mw": 196.2 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC#C)O)CCC4=C3C=CC(=C4)OC", + "cid": 16140, + "name": "Compound_16140", + "mw": 334.46 + }, + { + "smiles": "CCC(=O)O[C@H]1CCC2C3CCC4([C@H](CCC4C3CCC2=C1)OC(=O)CC)C", + "cid": 16141, + "name": "Compound_16141", + "mw": 388.55 + }, + { + "smiles": "C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O", + "cid": 16142, + "name": "Compound_16142", + "mw": 532.63 + }, + { + "smiles": "CCCCCCCC1=CC=C(C=C1)O", + "cid": 16143, + "name": "Compound_16143", + "mw": 192.3 + }, + { + "smiles": "CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.[Ca+2]", + "cid": 16144, + "name": "Compound_16144", + "mw": 504.59 + }, + { + "smiles": "C1CC2CCC1C[NH+](C2)CCCl.[Cl-]", + "cid": 16145, + "name": "Compound_16145", + "mw": 224.17 + }, + { + "smiles": "C1CC2CCC1CN(C2)CCCl", + "cid": 16146, + "name": "Compound_16146", + "mw": 187.71 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COP(=O)([O-])[O-])CCC5=CC(=O)C=C[C@@]53C)F)O.[Na+].[Na+]", + "cid": 16147, + "name": "Compound_16147", + "mw": 558.45 + }, + { + "smiles": "CCCCCCC1=CC2=C(C=C1)C=C(C=C2)O", + "cid": 16149, + "name": "Compound_16149", + "mw": 228.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O", + "cid": 16150, + "name": "Compound_16150", + "mw": 225.5 + }, + { + "smiles": "CCCCCCCCOC(=O)NC1=CC=CC=C1C(=O)NCC[NH+](CC)CC.[Cl-]", + "cid": 16151, + "name": "Compound_16151", + "mw": 428.02 + }, + { + "smiles": "CCCCCCCCOC(=O)NC1=CC=CC=C1C(=O)NCCN(CC)CC", + "cid": 16152, + "name": "Compound_16152", + "mw": 391.56 + }, + { + "smiles": "CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.Cl", + "cid": 16153, + "name": "Compound_16153", + "mw": 367.92 + }, + { + "smiles": "CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 16154, + "name": "Compound_16154", + "mw": 331.46 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+]", + "cid": 16156, + "name": "Compound_16156", + "mw": 368.42 + }, + { + "smiles": "C1=CC=C(C=C1)N=C(N)N", + "cid": 16157, + "name": "Compound_16157", + "mw": 135.17 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F", + "cid": 16158, + "name": "Compound_16158", + "mw": 494.58 + }, + { + "smiles": "C1CC2CCCC(C1)N2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 16159, + "name": "Compound_16159", + "mw": 379.5 + }, + { + "smiles": "C1CC2CCCC(C1)N2CCCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 16160, + "name": "Compound_16160", + "mw": 393.53 + }, + { + "smiles": "C(CCl)[NH2+]CCBr.[Br-]", + "cid": 16163, + "name": "Compound_16163", + "mw": 267.39 + }, + { + "smiles": "C(CCl)NCCBr", + "cid": 16164, + "name": "Compound_16164", + "mw": 186.48 + }, + { + "smiles": "C[NH+](CCCl)CCBr.[Br-]", + "cid": 16165, + "name": "Compound_16165", + "mw": 281.42 + }, + { + "smiles": "CN(CCCl)CCBr", + "cid": 16166, + "name": "Compound_16166", + "mw": 200.51 + }, + { + "smiles": "CCN1CCN(C1=O)C2=CC=CC=C2", + "cid": 16168, + "name": "Compound_16168", + "mw": 190.25 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CC3=CC=C(C=C3)Cl)OC)OC", + "cid": 16170, + "name": "Compound_16170", + "mw": 331.84 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CCCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 16172, + "name": "Compound_16172", + "mw": 359.9 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O", + "cid": 16173, + "name": "Compound_16173", + "mw": 196.2 + }, + { + "smiles": "CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N", + "cid": 16174, + "name": "Compound_16174", + "mw": 405.42 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(=O)OC", + "cid": 16175, + "name": "Compound_16175", + "mw": 294.31 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)N.[Na+].[Na+]", + "cid": 16176, + "name": "Compound_16176", + "mw": 363.28 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O)N", + "cid": 16177, + "name": "Compound_16177", + "mw": 319.32 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC3=CC=CC=C3O2", + "cid": 16179, + "name": "Compound_16179", + "mw": 209.25 + }, + { + "smiles": "CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", + "cid": 16180, + "name": "Compound_16180", + "mw": 266.12 + }, + { + "smiles": "CCSC(=O)N(CC(C)C)CC(C)C", + "cid": 16181, + "name": "Compound_16181", + "mw": 217.38 + }, + { + "smiles": "CCN(CC)CC.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O", + "cid": 16182, + "name": "Compound_16182", + "mw": 356.68 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)N)Cl", + "cid": 16183, + "name": "Compound_16183", + "mw": 190.03 + }, + { + "smiles": "CNCCC1=CNC2=C1C=C(C=C2)OC", + "cid": 16184, + "name": "Compound_16184", + "mw": 204.27 + }, + { + "smiles": "C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#CC#C)O)C)O", + "cid": 16187, + "name": "Compound_16187", + "mw": 338.49 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=CC(=O)CCC34", + "cid": 16188, + "name": "Compound_16188", + "mw": 322.45 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=C3CCC(=O)C4", + "cid": 16189, + "name": "Compound_16189", + "mw": 322.45 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(C#CC#C)O)CCC4=C3C=CC(=C4)O", + "cid": 16190, + "name": "Compound_16190", + "mw": 320.43 + }, + { + "smiles": "CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO)C.[Cl-]", + "cid": 16191, + "name": "Compound_16191", + "mw": 344.89 + }, + { + "smiles": "COC1=CC=C(C=C1)CN[NH3+].[Cl-]", + "cid": 16193, + "name": "Compound_16193", + "mw": 188.66 + }, + { + "smiles": "COC1=CC=C(C=C1)CNN", + "cid": 16194, + "name": "Compound_16194", + "mw": 152.2 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)OCC(=O)O)I)O)I", + "cid": 16195, + "name": "Compound_16195", + "mw": 545.84 + }, + { + "smiles": "C1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 16196, + "name": "Compound_16196", + "mw": 499.81 + }, + { + "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O", + "cid": 16197, + "name": "Compound_16197", + "mw": 212.68 + }, + { + "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", + "cid": 16200, + "name": "Compound_16200", + "mw": 271.79 + }, + { + "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1C)C", + "cid": 16201, + "name": "Compound_16201", + "mw": 235.33 + }, + { + "smiles": "CCC[NH+](CCC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", + "cid": 16202, + "name": "Compound_16202", + "mw": 299.84 + }, + { + "smiles": "CCCN(CCC)CC(=O)OC1=C(C=CC=C1C)C", + "cid": 16203, + "name": "Compound_16203", + "mw": 263.38 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]", + "cid": 16204, + "name": "Compound_16204", + "mw": 327.9 + }, + { + "smiles": "CCCCN(CCCC)CC(=O)OC1=C(C=CC=C1C)C", + "cid": 16205, + "name": "Compound_16205", + "mw": 291.44 + }, + { + "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1C)C.[Cl-]", + "cid": 16206, + "name": "Compound_16206", + "mw": 285.81 + }, + { + "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1C)C", + "cid": 16207, + "name": "Compound_16207", + "mw": 249.35 + }, + { + "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 16208, + "name": "Compound_16208", + "mw": 306.23 + }, + { + "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1Cl)C", + "cid": 16209, + "name": "Compound_16209", + "mw": 269.77 + }, + { + "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 16210, + "name": "Compound_16210", + "mw": 285.81 + }, + { + "smiles": "CCN(CC)CC(=O)OC1=C(C=C(C=C1C)C)C", + "cid": 16211, + "name": "Compound_16211", + "mw": 249.35 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)NCC(C2=CC=CC=C2)O", + "cid": 16212, + "name": "Compound_16212", + "mw": 313.4 + }, + { + "smiles": "CCCCCCCCC[NH3+].[Cl-]", + "cid": 16214, + "name": "Compound_16214", + "mw": 179.74 + }, + { + "smiles": "CCCCCCCCCN", + "cid": 16215, + "name": "Compound_16215", + "mw": 143.27 + }, + { + "smiles": "CCCCCCCC[NH3+].CC(=O)[O-]", + "cid": 16216, + "name": "Compound_16216", + "mw": 189.3 + }, + { + "smiles": "CCCCCCCCCCCCCCN", + "cid": 16217, + "name": "Compound_16217", + "mw": 213.41 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", + "cid": 16218, + "name": "Compound_16218", + "mw": 320.0 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCN(C)C", + "cid": 16219, + "name": "Compound_16219", + "mw": 283.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]", + "cid": 16220, + "name": "Compound_16220", + "mw": 305.98 + }, + { + "smiles": "CCCCCCCCCCCCCCCCN(C)C", + "cid": 16221, + "name": "Compound_16221", + "mw": 269.52 + }, + { + "smiles": "CCCCCCCCCCCCN(C)C.Cl", + "cid": 16222, + "name": "Compound_16222", + "mw": 249.87 + }, + { + "smiles": "CCCCCCCC[NH+](C)C.[Cl-]", + "cid": 16223, + "name": "Compound_16223", + "mw": 193.76 + }, + { + "smiles": "CCCCCCCCN(C)C", + "cid": 16224, + "name": "Compound_16224", + "mw": 157.3 + }, + { + "smiles": "CCCCCCC[NH+](C)C.[Cl-]", + "cid": 16225, + "name": "Compound_16225", + "mw": 179.73 + }, + { + "smiles": "CCCCCCCN(C)C", + "cid": 16226, + "name": "Compound_16226", + "mw": 143.27 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]", + "cid": 16227, + "name": "Compound_16227", + "mw": 301.51 + }, + { + "smiles": "CCCCCCCCCCCC[NH3+].CC(=O)[O-]", + "cid": 16228, + "name": "Compound_16228", + "mw": 245.41 + }, + { + "smiles": "CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO", + "cid": 16229, + "name": "Compound_16229", + "mw": 385.47 + }, + { + "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl", + "cid": 16230, + "name": "Compound_16230", + "mw": 266.09 + }, + { + "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N", + "cid": 16231, + "name": "Compound_16231", + "mw": 229.63 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCOC(=O)CI", + "cid": 16232, + "name": "Compound_16232", + "mw": 426.23 + }, + { + "smiles": "CCCCN(CCCC)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 16233, + "name": "Compound_16233", + "mw": 308.89 + }, + { + "smiles": "CCCCN(CCCC)C(=O)OCCN(CC)CC", + "cid": 16234, + "name": "Compound_16234", + "mw": 272.43 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C(=O)N)O", + "cid": 16235, + "name": "Compound_16235", + "mw": 165.19 + }, + { + "smiles": "CCCN1C(=O)C2CC=CCC2C1=O", + "cid": 16236, + "name": "Compound_16236", + "mw": 193.25 + }, + { + "smiles": "CCOC(=O)CCC1=CC=CC=C1", + "cid": 16237, + "name": "Compound_16237", + "mw": 178.23 + }, + { + "smiles": "CC(C)C1=CC2=CC=CC=C2C=C1", + "cid": 16238, + "name": "Compound_16238", + "mw": 170.25 + }, + { + "smiles": "CC(C#C)O", + "cid": 16239, + "name": "Compound_16239", + "mw": 70.09 + }, + { + "smiles": "CCCCCCCCOC(=O)N", + "cid": 16240, + "name": "Compound_16240", + "mw": 173.26 + }, + { + "smiles": "CCO[Si](C)(OCC)OCC", + "cid": 16241, + "name": "Compound_16241", + "mw": 178.3 + }, + { + "smiles": "C1=CC(=CC=C1NC=NC2=CC=C(C=C2)Cl)Cl", + "cid": 16243, + "name": "Compound_16243", + "mw": 265.14 + }, + { + "smiles": "C1COCCN1C(=S)C2=CC=CC=C2", + "cid": 16244, + "name": "Compound_16244", + "mw": 207.3 + }, + { + "smiles": "C1COCCN1C(=S)C2=CC=CC=C2O", + "cid": 16245, + "name": "Compound_16245", + "mw": 223.3 + }, + { + "smiles": "C1CCN(CC1)C(=S)C2=CC=CC=C2O", + "cid": 16246, + "name": "Compound_16246", + "mw": 221.33 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N(C)C", + "cid": 16247, + "name": "Compound_16247", + "mw": 208.26 + }, + { + "smiles": "CC1=CC(=CC(=C1SC)C)OC(=O)NC", + "cid": 16248, + "name": "Compound_16248", + "mw": 225.31 + }, + { + "smiles": "CC1(OC(=O)CC(=O)O1)C", + "cid": 16249, + "name": "Compound_16249", + "mw": 144.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2I)O", + "cid": 16250, + "name": "Compound_16250", + "mw": 270.07 + }, + { + "smiles": "COC1=C(C=C(C=C1)O)OC", + "cid": 16251, + "name": "Compound_16251", + "mw": 154.16 + }, + { + "smiles": "CC(C#C)(C(C1=CC=CC=C1)O)O", + "cid": 16252, + "name": "Compound_16252", + "mw": 176.22 + }, + { + "smiles": "C1(=C(N=C(N1)Br)Br)Br", + "cid": 16253, + "name": "Compound_16253", + "mw": 304.77 + }, + { + "smiles": "CCCCCCCC(=O)OCCC(C)C", + "cid": 16255, + "name": "Compound_16255", + "mw": 214.35 + }, + { + "smiles": "CCN(CC)COC(=O)C", + "cid": 16256, + "name": "Compound_16256", + "mw": 145.2 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)S", + "cid": 16257, + "name": "Compound_16257", + "mw": 144.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)NC(=O)O2", + "cid": 16258, + "name": "Compound_16258", + "mw": 163.13 + }, + { + "smiles": "C1=CC=C(C=C1)CCCN", + "cid": 16259, + "name": "Compound_16259", + "mw": 135.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NN2)C3=CC=CC=C3", + "cid": 16260, + "name": "Compound_16260", + "mw": 221.26 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 16261, + "name": "Compound_16261", + "mw": 277.33 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 16262, + "name": "Compound_16262", + "mw": 262.32 + }, + { + "smiles": "C=CC1=CC=C(C=C1)Br", + "cid": 16263, + "name": "Compound_16263", + "mw": 183.05 + }, + { + "smiles": "C=CC1=CC=CC=C1Br", + "cid": 16264, + "name": "Compound_16264", + "mw": 183.05 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C=C", + "cid": 16265, + "name": "Compound_16265", + "mw": 132.21 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C=C", + "cid": 16266, + "name": "Compound_16266", + "mw": 132.21 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OC)OC", + "cid": 16267, + "name": "Compound_16267", + "mw": 180.2 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)O)Cl", + "cid": 16268, + "name": "Compound_16268", + "mw": 207.45 + }, + { + "smiles": "CCCCC1CCCC1", + "cid": 16269, + "name": "Compound_16269", + "mw": 126.24 + }, + { + "smiles": "CCCC1CCCC1", + "cid": 16270, + "name": "Compound_16270", + "mw": 112.22 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)[N+](=O)[O-]", + "cid": 16271, + "name": "Compound_16271", + "mw": 153.14 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)Br", + "cid": 16272, + "name": "Compound_16272", + "mw": 182.02 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O", + "cid": 16273, + "name": "Compound_16273", + "mw": 400.52 + }, + { + "smiles": "CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", + "cid": 16274, + "name": "Compound_16274", + "mw": 353.85 + }, + { + "smiles": "C1CCC(CC1)C=O", + "cid": 16275, + "name": "Compound_16275", + "mw": 112.17 + }, + { + "smiles": "C1CC(O[C@@H]1C(=O)O)C(=O)O", + "cid": 16276, + "name": "Compound_16276", + "mw": 160.12 + }, + { + "smiles": "CN1C=CC=CC1=S", + "cid": 16277, + "name": "Compound_16277", + "mw": 125.2 + }, + { + "smiles": "CC(=O)CC(=O)N(C)C", + "cid": 16278, + "name": "Compound_16278", + "mw": 129.16 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCI)CCI", + "cid": 16279, + "name": "Compound_16279", + "mw": 458.08 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N(CCI)CCI", + "cid": 16280, + "name": "Compound_16280", + "mw": 445.04 + }, + { + "smiles": "CC(=O)SC1=CC=C(C=C1)N(CCBr)CCBr", + "cid": 16281, + "name": "Compound_16281", + "mw": 381.13 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N(CCBr)CCBr", + "cid": 16282, + "name": "Compound_16282", + "mw": 364.08 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N(CCBr)CCBr", + "cid": 16283, + "name": "Compound_16283", + "mw": 351.04 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCBr)CCBr", + "cid": 16284, + "name": "Compound_16284", + "mw": 307.03 + }, + { + "smiles": "CCN(CCCl)C1=CC=C(C=C1)C(=O)O", + "cid": 16285, + "name": "Compound_16285", + "mw": 227.69 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NCCCl", + "cid": 16286, + "name": "Compound_16286", + "mw": 199.64 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 16287, + "name": "Compound_16287", + "mw": 319.23 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 16288, + "name": "Compound_16288", + "mw": 290.84 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", + "cid": 16290, + "name": "Compound_16290", + "mw": 311.86 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)[NH3+])C2=CC=CC=C2.[Cl-]", + "cid": 16291, + "name": "Compound_16291", + "mw": 284.79 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)N)C2=CC=CC=C2", + "cid": 16292, + "name": "Compound_16292", + "mw": 248.33 + }, + { + "smiles": "CCC(C)(C(=O)OCC)C(=O)OCC", + "cid": 16293, + "name": "Compound_16293", + "mw": 202.25 + }, + { + "smiles": "CC(C)CCC1=CC=CC=C1", + "cid": 16294, + "name": "Compound_16294", + "mw": 148.25 + }, + { + "smiles": "CCC(C)(C)C1=CC=CC=C1", + "cid": 16295, + "name": "Compound_16295", + "mw": 148.25 + }, + { + "smiles": "CCCCCOC(=O)C1=CC=CC=C1", + "cid": 16296, + "name": "Compound_16296", + "mw": 192.26 + }, + { + "smiles": "CCCC(=O)OCC(C)(C)C", + "cid": 16297, + "name": "Compound_16297", + "mw": 158.24 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1", + "cid": 16298, + "name": "Compound_16298", + "mw": 164.25 + }, + { + "smiles": "CCCCCOC(=O)C1=CC=CC=C1O", + "cid": 16299, + "name": "Compound_16299", + "mw": 208.26 + }, + { + "smiles": "CCOC(=O)CCCCCC(=O)OCC", + "cid": 16300, + "name": "Compound_16300", + "mw": 216.28 + }, + { + "smiles": "CCOC(=O)CCCCCCC(=O)OCC", + "cid": 16301, + "name": "Compound_16301", + "mw": 230.3 + }, + { + "smiles": "CCC1=CC(=CC(=C1)C)CC", + "cid": 16302, + "name": "Compound_16302", + "mw": 148.25 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC(=O)C)C", + "cid": 16303, + "name": "Compound_16303", + "mw": 163.22 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)NC(=O)C", + "cid": 16304, + "name": "Compound_16304", + "mw": 163.22 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br", + "cid": 16305, + "name": "Compound_16305", + "mw": 328.0 + }, + { + "smiles": "CCCCOC(=O)C(=O)OCCCC", + "cid": 16306, + "name": "Compound_16306", + "mw": 202.25 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl", + "cid": 16307, + "name": "Compound_16307", + "mw": 223.1 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl", + "cid": 16308, + "name": "Compound_16308", + "mw": 223.1 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2Cl)Cl", + "cid": 16309, + "name": "Compound_16309", + "mw": 197.06 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)Cl)C(=C1)Cl", + "cid": 16310, + "name": "Compound_16310", + "mw": 197.06 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C(=CC=C2)Cl", + "cid": 16311, + "name": "Compound_16311", + "mw": 197.06 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)Cl)Cl", + "cid": 16312, + "name": "Compound_16312", + "mw": 197.06 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)Cl)Cl", + "cid": 16313, + "name": "Compound_16313", + "mw": 213.06 + }, + { + "smiles": "CCCCCCCCCCI", + "cid": 16314, + "name": "Compound_16314", + "mw": 268.18 + }, + { + "smiles": "C=CCSSSCC=C", + "cid": 16315, + "name": "Compound_16315", + "mw": 178.35 + }, + { + "smiles": "CCCCCNCCCCC", + "cid": 16316, + "name": "Compound_16316", + "mw": 157.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)C4=CC=CC=C34", + "cid": 16317, + "name": "Compound_16317", + "mw": 258.28 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 16318, + "name": "Compound_16318", + "mw": 498.66 + }, + { + "smiles": "CCC(C)CCCC(C)C", + "cid": 16319, + "name": "Compound_16319", + "mw": 142.29 + }, + { + "smiles": "CCCCCCC(CCC)O", + "cid": 16320, + "name": "Compound_16320", + "mw": 158.28 + }, + { + "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1Cl", + "cid": 16321, + "name": "Compound_16321", + "mw": 180.59 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)Cl", + "cid": 16322, + "name": "Compound_16322", + "mw": 188.66 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)Cl", + "cid": 16323, + "name": "Compound_16323", + "mw": 188.66 + }, + { + "smiles": "CCCC(=O)OCC=C", + "cid": 16324, + "name": "Compound_16324", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)O)O", + "cid": 16325, + "name": "Compound_16325", + "mw": 214.22 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)S(=O)(=O)O)N", + "cid": 16326, + "name": "Compound_16326", + "mw": 264.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(Cl)Cl", + "cid": 16327, + "name": "Compound_16327", + "mw": 237.13 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)Br", + "cid": 16328, + "name": "Compound_16328", + "mw": 228.13 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2Br", + "cid": 16329, + "name": "Compound_16329", + "mw": 233.11 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1O", + "cid": 16330, + "name": "Compound_16330", + "mw": 194.23 + }, + { + "smiles": "CCCCOC(=O)CCC(=O)C", + "cid": 16331, + "name": "Compound_16331", + "mw": 172.22 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)C(=C1)O", + "cid": 16333, + "name": "Compound_16333", + "mw": 360.35 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC.[Cl-]", + "cid": 16334, + "name": "Compound_16334", + "mw": 432.95 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NC2CCCCC2", + "cid": 16335, + "name": "Compound_16335", + "mw": 233.35 + }, + { + "smiles": "C1=CC=C(C(=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", + "cid": 16337, + "name": "Compound_16337", + "mw": 382.16 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCNCC2=CC=CC=C2Cl)Cl", + "cid": 16338, + "name": "Compound_16338", + "mw": 309.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCCC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", + "cid": 16339, + "name": "Compound_16339", + "mw": 438.27 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCCCCCNCC2=CC=CC=C2Cl)Cl", + "cid": 16340, + "name": "Compound_16340", + "mw": 365.35 + }, + { + "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCCCC[NH2+]CC2=CC=CC=C2Cl)Cl.[Cl-].[Cl-]", + "cid": 16341, + "name": "Compound_16341", + "mw": 452.3 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCCCCCCNCC2=CC=CC=C2Cl)Cl", + "cid": 16342, + "name": "Compound_16342", + "mw": 379.37 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCCCCCCCCNCC2=CC=CC=C2Cl)Cl", + "cid": 16344, + "name": "Compound_16344", + "mw": 407.43 + }, + { + "smiles": "CCCCCCCCC=C([NH2+]CC1=CC=CC=C1Cl)[NH2+]CC2=CC=CC=C2Cl.[Cl-].[Cl-]", + "cid": 16345, + "name": "Compound_16345", + "mw": 492.36 + }, + { + "smiles": "CCCCCCCCC=C(NCC1=CC=CC=C1Cl)NCC2=CC=CC=C2Cl", + "cid": 16346, + "name": "Compound_16346", + "mw": 419.44 + }, + { + "smiles": "CCCCCC1C(=O)N2C=C(C3=CC=CC=C3N2C1=O)C4=CC=CC=C4", + "cid": 16347, + "name": "Compound_16347", + "mw": 346.43 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 16351, + "name": "Compound_16351", + "mw": 343.88 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42", + "cid": 16352, + "name": "Compound_16352", + "mw": 293.37 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)NC", + "cid": 16353, + "name": "Compound_16353", + "mw": 225.3 + }, + { + "smiles": "CCN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 16354, + "name": "Compound_16354", + "mw": 239.32 + }, + { + "smiles": "CCNC1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 16355, + "name": "Compound_16355", + "mw": 225.29 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Br)C(=O)C1=O", + "cid": 16357, + "name": "Compound_16357", + "mw": 240.06 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)C1=O", + "cid": 16358, + "name": "Compound_16358", + "mw": 161.16 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(C#CC(F)(F)F)O)CCC4=C3C=CC(=C4)O", + "cid": 16359, + "name": "Compound_16359", + "mw": 364.41 + }, + { + "smiles": "C1C[NH+](CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 16361, + "name": "Compound_16361", + "mw": 445.88 + }, + { + "smiles": "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F", + "cid": 16362, + "name": "Compound_16362", + "mw": 461.56 + }, + { + "smiles": "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 16363, + "name": "Compound_16363", + "mw": 381.45 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2CCN", + "cid": 16364, + "name": "Compound_16364", + "mw": 236.32 + }, + { + "smiles": "COC(=O)COC1=CC=CC=C1", + "cid": 16365, + "name": "Compound_16365", + "mw": 166.18 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)Cl)C=C1Cl", + "cid": 16366, + "name": "Compound_16366", + "mw": 197.06 + }, + { + "smiles": "C1=CC(=C(C=C1N)O)C(=O)O.C1=CN=CC=C1C(=O)NN", + "cid": 16367, + "name": "Compound_16367", + "mw": 290.28 + }, + { + "smiles": "C(CCBr)CC(=O)O", + "cid": 16368, + "name": "Compound_16368", + "mw": 181.03 + }, + { + "smiles": "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO", + "cid": 16369, + "name": "Compound_16369", + "mw": 1382.41 + }, + { + "smiles": "CCC1=CCN2CCC34C2C1C(C(C3N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C=O)(C(=O)OC)O)OC(=O)C", + "cid": 16371, + "name": "Compound_16371", + "mw": 824.97 + }, + { + "smiles": "C([C@@H](C(=O)O)N)C(=O)NS", + "cid": 16372, + "name": "Compound_16372", + "mw": 164.19 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 16373, + "name": "Compound_16373", + "mw": 391.94 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 16374, + "name": "Compound_16374", + "mw": 355.48 + }, + { + "smiles": "C1=C(C=NN1)Br", + "cid": 16375, + "name": "Compound_16375", + "mw": 146.97 + }, + { + "smiles": "C1=C(C=NN1)[N+](=O)[O-]", + "cid": 16376, + "name": "Compound_16376", + "mw": 113.08 + }, + { + "smiles": "CC(C)C1=CC=CC=C1Cl", + "cid": 16377, + "name": "Compound_16377", + "mw": 154.64 + }, + { + "smiles": "CC1=C(C=CC(=C1Cl)Cl)Cl", + "cid": 16378, + "name": "Compound_16378", + "mw": 195.48 + }, + { + "smiles": "CCCNC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 16379, + "name": "Compound_16379", + "mw": 293.2 + }, + { + "smiles": "CN(CC[C@@H](CC(=O)N[C@@H]1C=C[C@H](O[C@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N", + "cid": 16380, + "name": "Compound_16380", + "mw": 422.45 + }, + { + "smiles": "CC(CCC[N+](C)(C)C)CC[N+](C)(C)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", + "cid": 16382, + "name": "Compound_16382", + "mw": 514.57 + }, + { + "smiles": "CCC=C(CC)C=C", + "cid": 16384, + "name": "Compound_16384", + "mw": 110.2 + }, + { + "smiles": "C1CCCC(CC1)(C2=CC=CC=C2)O", + "cid": 16385, + "name": "Compound_16385", + "mw": 190.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", + "cid": 16386, + "name": "Compound_16386", + "mw": 530.88 + }, + { + "smiles": "CC(=C)C(=O)OCCCCOC(=O)C(=C)C", + "cid": 16387, + "name": "Compound_16387", + "mw": 226.27 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)C.[Br-]", + "cid": 16388, + "name": "Compound_16388", + "mw": 280.29 + }, + { + "smiles": "CCC(C)(C)[NH2+]C(C)(C)C.[Cl-]", + "cid": 16390, + "name": "Compound_16390", + "mw": 179.73 + }, + { + "smiles": "CCC(C)(C)NC(C)(C)C", + "cid": 16391, + "name": "Compound_16391", + "mw": 143.27 + }, + { + "smiles": "CC[NH+](CC)C(C1=CC=CC=C1)C(=O)OC2=C(C=CC=C2C)C.[Cl-]", + "cid": 16392, + "name": "Compound_16392", + "mw": 347.89 + }, + { + "smiles": "CCN(CC)C(C1=CC=CC=C1)C(=O)OC2=C(C=CC=C2C)C", + "cid": 16393, + "name": "Compound_16393", + "mw": 311.43 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C[NH+](CC)CC.[Cl-]", + "cid": 16394, + "name": "Compound_16394", + "mw": 299.84 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)CN(CC)CC", + "cid": 16395, + "name": "Compound_16395", + "mw": 263.38 + }, + { + "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1OC)OC.[Cl-]", + "cid": 16396, + "name": "Compound_16396", + "mw": 303.79 + }, + { + "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1OC)OC", + "cid": 16397, + "name": "Compound_16397", + "mw": 267.32 + }, + { + "smiles": "CC1(CO1)C2=CC=CC=C2", + "cid": 16398, + "name": "Compound_16398", + "mw": 134.18 + }, + { + "smiles": "CCC(C(=C)C)O", + "cid": 16399, + "name": "Compound_16399", + "mw": 100.16 + }, + { + "smiles": "CCOC(=O)CSP(=O)(OC)OC", + "cid": 16400, + "name": "Compound_16400", + "mw": 228.21 + }, + { + "smiles": "C(CCCN)CC[NH3+].[Cl-]", + "cid": 16401, + "name": "Compound_16401", + "mw": 152.67 + }, + { + "smiles": "C(CCCN)CCN", + "cid": 16402, + "name": "Compound_16402", + "mw": 116.21 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCCN(C)C", + "cid": 16403, + "name": "Compound_16403", + "mw": 207.27 + }, + { + "smiles": "CCCCCCC(C1CCCCC1)C2CCCCC2", + "cid": 16404, + "name": "Compound_16404", + "mw": 264.5 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)CCO.[Cl-]", + "cid": 16405, + "name": "Compound_16405", + "mw": 364.94 + }, + { + "smiles": "C1CSP(=O)(S1)N(CCCl)CCCl", + "cid": 16407, + "name": "Compound_16407", + "mw": 280.18 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl", + "cid": 16408, + "name": "Compound_16408", + "mw": 249.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=CC(=C3)S(=O)(=O)[O-])O)O.[Na+]", + "cid": 16409, + "name": "Compound_16409", + "mw": 366.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)O", + "cid": 16410, + "name": "Compound_16410", + "mw": 344.35 + }, + { + "smiles": "CC(=NC(=O)C1=CC=CC(=C1)C(=C)C)C", + "cid": 16411, + "name": "Compound_16411", + "mw": 201.27 + }, + { + "smiles": "C1C(O1)CN(CC2CO2)C3=CC=CC=C3", + "cid": 16412, + "name": "Compound_16412", + "mw": 205.26 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl", + "cid": 16414, + "name": "Compound_16414", + "mw": 334.87 + }, + { + "smiles": "CC(C(C(=O)OC)Cl)(O)P(=O)(OC)OC", + "cid": 16415, + "name": "Compound_16415", + "mw": 260.61 + }, + { + "smiles": "C1CO[Si]2(OCCN1CCO2)C3=CC=CC=C3", + "cid": 16416, + "name": "Compound_16416", + "mw": 251.36 + }, + { + "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C=C(C4=CC(=O)[C@@H]5C[C@@H]5C34C)Cl)C)O", + "cid": 16417, + "name": "Compound_16417", + "mw": 374.91 + }, + { + "smiles": "C=CCCC=O", + "cid": 16418, + "name": "Compound_16418", + "mw": 84.12 + }, + { + "smiles": "CN(C)C=NC1=CC=C(C=C1)Cl", + "cid": 16419, + "name": "Compound_16419", + "mw": 182.65 + }, + { + "smiles": "C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-]", + "cid": 16420, + "name": "Compound_16420", + "mw": 221.24 + }, + { + "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 16421, + "name": "Compound_16421", + "mw": 323.31 + }, + { + "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl", + "cid": 16422, + "name": "Compound_16422", + "mw": 366.0 + }, + { + "smiles": "C1CCC(CC1)(Cl)Cl", + "cid": 16425, + "name": "Compound_16425", + "mw": 153.05 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(C)(C)C", + "cid": 16426, + "name": "Compound_16426", + "mw": 207.27 + }, + { + "smiles": "CC[N+](C)(CC)CC#CC(C1=CC=CC=C1)(C2=CC=CC=N2)O.[Br-]", + "cid": 16427, + "name": "Compound_16427", + "mw": 389.34 + }, + { + "smiles": "C[N+](C)(C)CC#CC(C1=CC=CC=C1)(C2=CC=CC=N2)O.[Br-]", + "cid": 16429, + "name": "Compound_16429", + "mw": 361.28 + }, + { + "smiles": "C1CC[NH+](CC1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", + "cid": 16431, + "name": "Compound_16431", + "mw": 339.87 + }, + { + "smiles": "C1CCN(CC1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 16432, + "name": "Compound_16432", + "mw": 303.41 + }, + { + "smiles": "C1CC[NH+](C1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", + "cid": 16433, + "name": "Compound_16433", + "mw": 325.84 + }, + { + "smiles": "C1CCN(C1)CC#CC2(C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 16434, + "name": "Compound_16434", + "mw": 289.38 + }, + { + "smiles": "CC[NH+](CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", + "cid": 16435, + "name": "Compound_16435", + "mw": 327.86 + }, + { + "smiles": "CCN(CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O", + "cid": 16436, + "name": "Compound_16436", + "mw": 291.39 + }, + { + "smiles": "C[N+](C)(C)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Br-]", + "cid": 16437, + "name": "Compound_16437", + "mw": 358.28 + }, + { + "smiles": "CC[N+](C)(CC)CC#CC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]", + "cid": 16439, + "name": "Compound_16439", + "mw": 394.4 + }, + { + "smiles": "CC(=C)C1CCC(=CC1)C=O", + "cid": 16441, + "name": "Compound_16441", + "mw": 150.22 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Cl)(Cl)Cl", + "cid": 16442, + "name": "Compound_16442", + "mw": 267.33 + }, + { + "smiles": "CC1=NC(=O)NC(=O)N1", + "cid": 16443, + "name": "Compound_16443", + "mw": 127.1 + }, + { + "smiles": "CC[NH2+]C(=NC(=N)N)N.[Cl-]", + "cid": 16445, + "name": "Compound_16445", + "mw": 165.63 + }, + { + "smiles": "CCN=C(N)N=C(N)N", + "cid": 16446, + "name": "Compound_16446", + "mw": 129.17 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1C2=CC=CC=C2", + "cid": 16447, + "name": "Compound_16447", + "mw": 211.26 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2", + "cid": 16448, + "name": "Compound_16448", + "mw": 211.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)Br", + "cid": 16449, + "name": "Compound_16449", + "mw": 233.11 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 16450, + "name": "Compound_16450", + "mw": 199.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)[NH3+].[Cl-]", + "cid": 16451, + "name": "Compound_16451", + "mw": 205.69 + }, + { + "smiles": "CC(C(=O)C1=CC=CC=C1)Br", + "cid": 16452, + "name": "Compound_16452", + "mw": 213.07 + }, + { + "smiles": "C=CCOC(=O)N", + "cid": 16454, + "name": "Compound_16454", + "mw": 101.11 + }, + { + "smiles": "CC(=C)COC(=O)N", + "cid": 16455, + "name": "Compound_16455", + "mw": 115.13 + }, + { + "smiles": "C(CCl)OC(=O)N", + "cid": 16456, + "name": "Compound_16456", + "mw": 123.54 + }, + { + "smiles": "CC(CC1=CC=CC=C1)OC(=O)C", + "cid": 16457, + "name": "Compound_16457", + "mw": 178.23 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=NC=C2", + "cid": 16458, + "name": "Compound_16458", + "mw": 169.23 + }, + { + "smiles": "C1=C(C=C(C(=C1I)N)I)C(=O)O", + "cid": 16460, + "name": "Compound_16460", + "mw": 388.93 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)I)N", + "cid": 16461, + "name": "Compound_16461", + "mw": 263.03 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCO", + "cid": 16462, + "name": "Compound_16462", + "mw": 241.5 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)O2", + "cid": 16463, + "name": "Compound_16463", + "mw": 197.11 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=N)N=C(N)N", + "cid": 16465, + "name": "Compound_16465", + "mw": 191.24 + }, + { + "smiles": "CN(CC1=CC=CC=C1)C(=N)N=C(N)N", + "cid": 16467, + "name": "Compound_16467", + "mw": 205.26 + }, + { + "smiles": "C=CC1=C(C=C(C=C1)Cl)Cl", + "cid": 16468, + "name": "Compound_16468", + "mw": 173.04 + }, + { + "smiles": "C=CC1=C(C(=CC=C1)Cl)Cl", + "cid": 16469, + "name": "Compound_16469", + "mw": 173.04 + }, + { + "smiles": "C[N+](C)(C)CCCC1=CC=CC=C1.[I-]", + "cid": 16470, + "name": "Compound_16470", + "mw": 305.2 + }, + { + "smiles": "CC(C1=CC=CC=C1)NN.C(=O)(C(=O)O)O", + "cid": 16472, + "name": "Compound_16472", + "mw": 226.23 + }, + { + "smiles": "C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)Cl", + "cid": 16473, + "name": "Compound_16473", + "mw": 328.82 + }, + { + "smiles": "C1=CC(=NC=C1[N+](=O)[O-])SSC2=NC=C(C=C2)[N+](=O)[O-]", + "cid": 16474, + "name": "Compound_16474", + "mw": 310.32 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)C(=O)O)C(=O)O)N", + "cid": 16475, + "name": "Compound_16475", + "mw": 272.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCC1=CC=CC=C1", + "cid": 16476, + "name": "Compound_16476", + "mw": 288.52 + }, + { + "smiles": "CC1=CC2=C(C=C(C=C2C=C1)C)C", + "cid": 16477, + "name": "Compound_16477", + "mw": 170.25 + }, + { + "smiles": "CC1=C2C(=CC=C(C2=CC=C1)C)C", + "cid": 16478, + "name": "Compound_16478", + "mw": 170.25 + }, + { + "smiles": "CC1=CC2=C(C=CC(=C2C=C1)C)C", + "cid": 16479, + "name": "Compound_16479", + "mw": 170.25 + }, + { + "smiles": "C1=CC(=CC=C1N=C=S)Cl", + "cid": 16480, + "name": "Compound_16480", + "mw": 169.64 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)N=C=S", + "cid": 16481, + "name": "Compound_16481", + "mw": 214.09 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)N2CC2)NC(=O)N3CC3", + "cid": 16482, + "name": "Compound_16482", + "mw": 260.3 + }, + { + "smiles": "CCCC1C[C@H](N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OC(=O)C)O)O)C(C)OC(=O)C", + "cid": 16483, + "name": "Compound_16483", + "mw": 490.62 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=CC=C(C=C2)OC", + "cid": 16484, + "name": "Compound_16484", + "mw": 214.26 + }, + { + "smiles": "CCCC(C)(CC)C1=CC=CC=C1", + "cid": 16485, + "name": "Compound_16485", + "mw": 176.3 + }, + { + "smiles": "C1CN[C@@H]1C(=O)O", + "cid": 16486, + "name": "Compound_16486", + "mw": 101.1 + }, + { + "smiles": "COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)OC)O)C(=O)O", + "cid": 16487, + "name": "Compound_16487", + "mw": 334.28 + }, + { + "smiles": "COC1=CC(=CC(=C1O)C(=O)O)C(=O)O", + "cid": 16488, + "name": "Compound_16488", + "mw": 212.16 + }, + { + "smiles": "CC(=O)[C@@]12[C@@H](C[C@@H]3C1(C[C@@H]([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C", + "cid": 16489, + "name": "Compound_16489", + "mw": 418.51 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F", + "cid": 16490, + "name": "Compound_16490", + "mw": 410.46 + }, + { + "smiles": "CCCCCCCCCCCCCCOCCO", + "cid": 16491, + "name": "Compound_16491", + "mw": 258.45 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOCCO", + "cid": 16492, + "name": "Compound_16492", + "mw": 286.5 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O", + "cid": 16493, + "name": "Compound_16493", + "mw": 303.91 + }, + { + "smiles": "C1=CC=C(C(=C1)C(Cl)(Cl)Cl)Cl", + "cid": 16494, + "name": "Compound_16494", + "mw": 229.92 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 16495, + "name": "Compound_16495", + "mw": 429.77 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)O)O", + "cid": 16496, + "name": "Compound_16496", + "mw": 144.56 + }, + { + "smiles": "CC(C)C1=CC(=C(C=C1)O)O", + "cid": 16497, + "name": "Compound_16497", + "mw": 152.19 + }, + { + "smiles": "CC(C)C1=C(C(=CC=C1)O)O", + "cid": 16498, + "name": "Compound_16498", + "mw": 152.19 + }, + { + "smiles": "COC1=C(C=C2C(=C1)OC(=N2)N)Cl", + "cid": 16499, + "name": "Compound_16499", + "mw": 198.61 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N", + "cid": 16500, + "name": "Compound_16500", + "mw": 589.34 + }, + { + "smiles": "CCOCCC#N", + "cid": 16501, + "name": "Compound_16501", + "mw": 99.13 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)Br", + "cid": 16502, + "name": "Compound_16502", + "mw": 199.05 + }, + { + "smiles": "CCC1=CC=CC=C1C(=O)C", + "cid": 16503, + "name": "Compound_16503", + "mw": 148.2 + }, + { + "smiles": "CC(C)C1=CC=CC=C1C(=O)C", + "cid": 16504, + "name": "Compound_16504", + "mw": 162.23 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)C)C", + "cid": 16505, + "name": "Compound_16505", + "mw": 148.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(=O)C", + "cid": 16506, + "name": "Compound_16506", + "mw": 148.2 + }, + { + "smiles": "CC(=CCCC(=CC(C=O)O)C)C", + "cid": 16507, + "name": "Compound_16507", + "mw": 182.26 + }, + { + "smiles": "C[C@@H]1CC[C@@H](O1)C", + "cid": 16508, + "name": "Compound_16508", + "mw": 100.16 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)C)F.[Na+].[Na+]", + "cid": 16509, + "name": "Compound_16509", + "mw": 516.41 + }, + { + "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=N3.[Cl-]", + "cid": 16511, + "name": "Compound_16511", + "mw": 293.8 + }, + { + "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=CC=N3", + "cid": 16512, + "name": "Compound_16512", + "mw": 257.34 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NOC(=C2)CC[NH+]3CCCCC3.[Cl-]", + "cid": 16513, + "name": "Compound_16513", + "mw": 322.84 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NOC(=C2)CCN3CCCCC3", + "cid": 16514, + "name": "Compound_16514", + "mw": 286.38 + }, + { + "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 16515, + "name": "Compound_16515", + "mw": 310.83 + }, + { + "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CC=C(C=C2)OC", + "cid": 16516, + "name": "Compound_16516", + "mw": 274.36 + }, + { + "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 16517, + "name": "Compound_16517", + "mw": 282.77 + }, + { + "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=C(C=C2)OC", + "cid": 16518, + "name": "Compound_16518", + "mw": 246.31 + }, + { + "smiles": "CC(C)OC(=O)NC1=C(C=C(C=C1)Cl)Cl", + "cid": 16519, + "name": "Compound_16519", + "mw": 248.11 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 16520, + "name": "Compound_16520", + "mw": 248.11 + }, + { + "smiles": "CC(CCl)OC(=O)NC1=CC(=CC=C1)Cl", + "cid": 16521, + "name": "Compound_16521", + "mw": 248.11 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)OC)OC", + "cid": 16522, + "name": "Compound_16522", + "mw": 196.2 + }, + { + "smiles": "COC(=O)C1=C(C=C(C=C1)O)O", + "cid": 16523, + "name": "Compound_16523", + "mw": 168.15 + }, + { + "smiles": "CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]", + "cid": 16524, + "name": "Compound_16524", + "mw": 358.91 + }, + { + "smiles": "C1C(N=C(S1)N)C(=O)O", + "cid": 16526, + "name": "Compound_16526", + "mw": 146.17 + }, + { + "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)N)O", + "cid": 16528, + "name": "Compound_16528", + "mw": 350.31 + }, + { + "smiles": "COC(=O)NC1=CC(=CC=C1)Cl", + "cid": 16529, + "name": "Compound_16529", + "mw": 185.61 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 16530, + "name": "Compound_16530", + "mw": 204.06 + }, + { + "smiles": "C[N+](C)(C)C=NC1=CC=CC=C1.[I-]", + "cid": 16531, + "name": "Compound_16531", + "mw": 290.15 + }, + { + "smiles": "CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO", + "cid": 16533, + "name": "Compound_16533", + "mw": 476.59 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.Cl", + "cid": 16534, + "name": "Compound_16534", + "mw": 552.12 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6", + "cid": 16535, + "name": "Compound_16535", + "mw": 515.66 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CCl", + "cid": 16536, + "name": "Compound_16536", + "mw": 213.66 + }, + { + "smiles": "CC1=CCC(CC1)C(C)(C)OC=O", + "cid": 16537, + "name": "Compound_16537", + "mw": 182.26 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 16538, + "name": "Compound_16538", + "mw": 345.87 + }, + { + "smiles": "C1CCN(CC1)Cl", + "cid": 16540, + "name": "Compound_16540", + "mw": 119.59 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C=C", + "cid": 16541, + "name": "Compound_16541", + "mw": 212.33 + }, + { + "smiles": "CCCCCCCCOC(=O)C(=C)C", + "cid": 16542, + "name": "Compound_16542", + "mw": 198.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=NO", + "cid": 16543, + "name": "Compound_16543", + "mw": 195.22 + }, + { + "smiles": "C1CC(CC=C1)(CO)CO", + "cid": 16544, + "name": "Compound_16544", + "mw": 142.2 + }, + { + "smiles": "CN(C)C1=NC2=CC=CC=CC2=N1", + "cid": 16545, + "name": "Compound_16545", + "mw": 173.22 + }, + { + "smiles": "COC1=CC=CC=CC1=O", + "cid": 16546, + "name": "Compound_16546", + "mw": 136.15 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O", + "cid": 16547, + "name": "Compound_16547", + "mw": 210.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)N)C(=O)O", + "cid": 16548, + "name": "Compound_16548", + "mw": 241.25 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)N(C#N)C2=C(C=CC=C2CC)CC", + "cid": 16549, + "name": "Compound_16549", + "mw": 306.45 + }, + { + "smiles": "CCCCC(CCl)Cl", + "cid": 16550, + "name": "Compound_16550", + "mw": 155.07 + }, + { + "smiles": "C(CCCCl)CCCl", + "cid": 16551, + "name": "Compound_16551", + "mw": 155.07 + }, + { + "smiles": "CCCC(C(=O)OCC)C(=O)OCC", + "cid": 16552, + "name": "Compound_16552", + "mw": 202.25 + }, + { + "smiles": "CN(C)C(=O)NC1CCCCCCC1", + "cid": 16554, + "name": "Compound_16554", + "mw": 198.31 + }, + { + "smiles": "C1=CC(=C(C=C1[As](=O)(O)O)N)O", + "cid": 16555, + "name": "Compound_16555", + "mw": 233.06 + }, + { + "smiles": "CN(C)C(=O)NC1CC2CC1C3C2CCC3", + "cid": 16556, + "name": "Compound_16556", + "mw": 222.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)N(COC)C(=O)CBr", + "cid": 16558, + "name": "Compound_16558", + "mw": 328.25 + }, + { + "smiles": "C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O", + "cid": 16559, + "name": "Compound_16559", + "mw": 234.3 + }, + { + "smiles": "CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 16560, + "name": "Compound_16560", + "mw": 230.09 + }, + { + "smiles": "CCC(C)OC(=O)NC1=CC(=CC=C1)Cl", + "cid": 16561, + "name": "Compound_16561", + "mw": 227.69 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F", + "cid": 16562, + "name": "Compound_16562", + "mw": 232.2 + }, + { + "smiles": "C1C(OC2=CC(=C(C=C2O1)Cl)Cl)CO", + "cid": 16563, + "name": "Compound_16563", + "mw": 235.07 + }, + { + "smiles": "C1C(OC2=CC=CC=C2O1)CN=C(N)N", + "cid": 16564, + "name": "Compound_16564", + "mw": 207.23 + }, + { + "smiles": "CC1CCO1", + "cid": 16565, + "name": "Compound_16565", + "mw": 72.11 + }, + { + "smiles": "C1CSP(=O)(O1)N(CCCl)CCCl", + "cid": 16566, + "name": "Compound_16566", + "mw": 264.11 + }, + { + "smiles": "CCOC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)NC(=O)C)I", + "cid": 16567, + "name": "Compound_16567", + "mw": 641.97 + }, + { + "smiles": "CCCCS(=O)CCCC", + "cid": 16568, + "name": "Compound_16568", + "mw": 162.3 + }, + { + "smiles": "C1CCC(CC1)C[NH2+]CC2CC3CCC2CC3C[NH2+]CC4CCCCC4.[Cl-].[Cl-]", + "cid": 16569, + "name": "Compound_16569", + "mw": 433.55 + }, + { + "smiles": "C1CCC(CC1)CNCC2CC3CCC2CC3CNCC4CCCCC4", + "cid": 16570, + "name": "Compound_16570", + "mw": 360.63 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-].[Cl-]", + "cid": 16571, + "name": "Compound_16571", + "mw": 301.77 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 16572, + "name": "Compound_16572", + "mw": 265.31 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC", + "cid": 16573, + "name": "Compound_16573", + "mw": 341.41 + }, + { + "smiles": "CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C", + "cid": 16574, + "name": "Compound_16574", + "mw": 371.3 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 16575, + "name": "Compound_16575", + "mw": 525.6 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35", + "cid": 16576, + "name": "Compound_16576", + "mw": 333.48 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=NO)OC", + "cid": 16577, + "name": "Compound_16577", + "mw": 181.19 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Cl)Br)Br)OC3=C(O2)C(=C(C(=C3Br)Cl)Br)Br", + "cid": 16578, + "name": "Compound_16578", + "mw": 726.46 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Br)Br)Br)OC3=C(O2)C(=C(C(=C3Br)Br)Br)Br", + "cid": 16579, + "name": "Compound_16579", + "mw": 815.36 + }, + { + "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 16580, + "name": "Compound_16580", + "mw": 299.84 + }, + { + "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=C(C=C1C)C)C", + "cid": 16581, + "name": "Compound_16581", + "mw": 263.38 + }, + { + "smiles": "CC(C)COC1=CC2=CC=CC=C2C=C1", + "cid": 16582, + "name": "Compound_16582", + "mw": 200.28 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)C", + "cid": 16583, + "name": "Compound_16583", + "mw": 235.33 + }, + { + "smiles": "C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 16584, + "name": "Compound_16584", + "mw": 251.33 + }, + { + "smiles": "CCC[Sn](CCC)(CCC)CCC", + "cid": 16585, + "name": "Compound_16585", + "mw": 291.07 + }, + { + "smiles": "CCC1(COC1)CCl", + "cid": 16586, + "name": "Compound_16586", + "mw": 134.61 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C1", + "cid": 16587, + "name": "Compound_16587", + "mw": 130.19 + }, + { + "smiles": "CC(C)CCCCCC(=O)OC", + "cid": 16588, + "name": "Compound_16588", + "mw": 172.27 + }, + { + "smiles": "CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC", + "cid": 16589, + "name": "Compound_16589", + "mw": 257.31 + }, + { + "smiles": "C=CCSSCC=C", + "cid": 16590, + "name": "Compound_16590", + "mw": 146.28 + }, + { + "smiles": "CCCSSCC=C", + "cid": 16591, + "name": "Compound_16591", + "mw": 148.3 + }, + { + "smiles": "CCCSSC", + "cid": 16592, + "name": "Compound_16592", + "mw": 122.26 + }, + { + "smiles": "CCCCCCS(=O)CCCCCC", + "cid": 16593, + "name": "Compound_16593", + "mw": 218.41 + }, + { + "smiles": "CC12CCC(=O)C=C1C=CC3[C@@H]2CCC4([C@H]3CCC4(C(=O)O)O)C", + "cid": 16595, + "name": "Compound_16595", + "mw": 330.42 + }, + { + "smiles": "CCC12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C", + "cid": 16596, + "name": "Compound_16596", + "mw": 456.54 + }, + { + "smiles": "CCC(C)C(CC)(C(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 16598, + "name": "Compound_16598", + "mw": 344.75 + }, + { + "smiles": "CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]", + "cid": 16599, + "name": "Compound_16599", + "mw": 458.05 + }, + { + "smiles": "CCN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14", + "cid": 16600, + "name": "Compound_16600", + "mw": 421.59 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[NH3+].[Cl-]", + "cid": 16601, + "name": "Compound_16601", + "mw": 205.69 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)[NH3+])C[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 16602, + "name": "Compound_16602", + "mw": 392.15 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)CN(CCCl)CCCl", + "cid": 16603, + "name": "Compound_16603", + "mw": 319.23 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)[NH3+])C[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 16604, + "name": "Compound_16604", + "mw": 392.15 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)CN(CCCl)CCCl", + "cid": 16605, + "name": "Compound_16605", + "mw": 319.23 + }, + { + "smiles": "CC1=CC=C(C=C1)OCC2CO2", + "cid": 16606, + "name": "Compound_16606", + "mw": 164.2 + }, + { + "smiles": "CCCCCCCCC1=CC=CC=C1", + "cid": 16607, + "name": "Compound_16607", + "mw": 190.33 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]", + "cid": 16608, + "name": "Compound_16608", + "mw": 329.57 + }, + { + "smiles": "C1=CC=C(C=C1)CSCC2(C(=O)NC(=O)N2)C3=CC=CC=C3", + "cid": 16609, + "name": "Compound_16609", + "mw": 312.39 + }, + { + "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ca+2]", + "cid": 16610, + "name": "Compound_16610", + "mw": 326.49 + }, + { + "smiles": "C1CN(CCN1CC2OC3=CC=CC=C3O2)CC(=O)C4=CC=C(C=C4)F", + "cid": 16611, + "name": "Compound_16611", + "mw": 356.4 + }, + { + "smiles": "CCCCCCC=CCC=CCCCCCCC(=O)O", + "cid": 16614, + "name": "Compound_16614", + "mw": 280.45 + }, + { + "smiles": "CC1=C(C(=O)C2=CC=CC=C2C1=O)C", + "cid": 16615, + "name": "Compound_16615", + "mw": 186.21 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C", + "cid": 16616, + "name": "Compound_16616", + "mw": 163.22 + }, + { + "smiles": "CCCCCC(=O)OCCC(C)C", + "cid": 16617, + "name": "Compound_16617", + "mw": 186.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C=C2Cl)Cl", + "cid": 16618, + "name": "Compound_16618", + "mw": 197.06 + }, + { + "smiles": "C1=CC(=CC2=C1C=CC(=C2)Cl)Cl", + "cid": 16619, + "name": "Compound_16619", + "mw": 197.06 + }, + { + "smiles": "CC1=CC(=C(N1)C)C", + "cid": 16620, + "name": "Compound_16620", + "mw": 109.17 + }, + { + "smiles": "CCNC1(CCCCC1)C2=CC=CC=C2", + "cid": 16622, + "name": "Compound_16622", + "mw": 203.33 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O", + "cid": 16623, + "name": "Compound_16623", + "mw": 462.54 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2CNC3=CC=CC=C31", + "cid": 16624, + "name": "Compound_16624", + "mw": 281.4 + }, + { + "smiles": "C1CCCN(CC1)CCCl", + "cid": 16625, + "name": "Compound_16625", + "mw": 161.68 + }, + { + "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)SC(=O)C", + "cid": 16626, + "name": "Compound_16626", + "mw": 450.67 + }, + { + "smiles": "C=CC(=O)OCCCl", + "cid": 16627, + "name": "Compound_16627", + "mw": 134.56 + }, + { + "smiles": "C[C@@H]1CCCC[C@@H]1C", + "cid": 16628, + "name": "Compound_16628", + "mw": 112.22 + }, + { + "smiles": "C[C@@H]1CCC[C@H](C1)C", + "cid": 16629, + "name": "Compound_16629", + "mw": 112.22 + }, + { + "smiles": "C1C(OC(=N1)N)C2=CC=CC=C2", + "cid": 16630, + "name": "Compound_16630", + "mw": 162.19 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)O)O)NC2CCCCC2", + "cid": 16631, + "name": "Compound_16631", + "mw": 249.35 + }, + { + "smiles": "CCCC(=[NH2+])OCC.[Cl-]", + "cid": 16633, + "name": "Compound_16633", + "mw": 151.64 + }, + { + "smiles": "CCCC(=N)OCC", + "cid": 16634, + "name": "Compound_16634", + "mw": 115.18 + }, + { + "smiles": "CCC1(OCC(O1)CO)C2=CC=C(C=C2)Cl", + "cid": 16635, + "name": "Compound_16635", + "mw": 242.7 + }, + { + "smiles": "CC1=CC=C(C=C1)C2(OCC(O2)CO)C", + "cid": 16636, + "name": "Compound_16636", + "mw": 208.26 + }, + { + "smiles": "CC(C)NC(=O)C=C", + "cid": 16637, + "name": "Compound_16637", + "mw": 113.16 + }, + { + "smiles": "CCCOC(=O)C(=C)C", + "cid": 16638, + "name": "Compound_16638", + "mw": 128.17 + }, + { + "smiles": "CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2", + "cid": 16639, + "name": "Compound_16639", + "mw": 232.28 + }, + { + "smiles": "CC1=CC=CC=C1OCC2CO2", + "cid": 16640, + "name": "Compound_16640", + "mw": 164.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)C(=O)N(C2=O)C", + "cid": 16641, + "name": "Compound_16641", + "mw": 289.29 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)C(C)N2C(=O)C(=O)N(C2=O)C", + "cid": 16642, + "name": "Compound_16642", + "mw": 289.29 + }, + { + "smiles": "CN1C(=O)C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2", + "cid": 16643, + "name": "Compound_16643", + "mw": 261.24 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(N)N", + "cid": 16644, + "name": "Compound_16644", + "mw": 149.2 + }, + { + "smiles": "CC(C)S(=O)C(C)C", + "cid": 16645, + "name": "Compound_16645", + "mw": 134.24 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC2CO2", + "cid": 16646, + "name": "Compound_16646", + "mw": 180.2 + }, + { + "smiles": "CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 16649, + "name": "Compound_16649", + "mw": 326.5 + }, + { + "smiles": "CCO[Si](C)(CCl)OCC", + "cid": 16650, + "name": "Compound_16650", + "mw": 182.72 + }, + { + "smiles": "CCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 16652, + "name": "Compound_16652", + "mw": 326.5 + }, + { + "smiles": "CCSC(=O)N1CCCCCC1", + "cid": 16653, + "name": "Compound_16653", + "mw": 187.31 + }, + { + "smiles": "CC(C)(C)OOC(C)(C)C1=CC(=CC=C1)C(C)(C)OOC(C)(C)C", + "cid": 16654, + "name": "Compound_16654", + "mw": 338.49 + }, + { + "smiles": "CC1(C[C@H]2C=C([C@@]3(CC3([C@H]2C1)C(=O)OC)C=O)C=O)C", + "cid": 16655, + "name": "Compound_16655", + "mw": 276.33 + }, + { + "smiles": "CCCC(C)CC(C)C", + "cid": 16656, + "name": "Compound_16656", + "mw": 128.26 + }, + { + "smiles": "CC(C)CC(=C)C", + "cid": 16657, + "name": "Compound_16657", + "mw": 98.19 + }, + { + "smiles": "C1CCN(CC1)N", + "cid": 16658, + "name": "Compound_16658", + "mw": 100.17 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(C(=N2)Cl)Cl", + "cid": 16659, + "name": "Compound_16659", + "mw": 199.04 + }, + { + "smiles": "C1=CC=C(C=C1)[As](C2=CC=CC=C2)O[As](C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 16660, + "name": "Compound_16660", + "mw": 474.27 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-]", + "cid": 16661, + "name": "Compound_16661", + "mw": 215.21 + }, + { + "smiles": "CCC(C)CCC(C)C", + "cid": 16662, + "name": "Compound_16662", + "mw": 128.26 + }, + { + "smiles": "CCCC(CC)CCC", + "cid": 16663, + "name": "Compound_16663", + "mw": 128.26 + }, + { + "smiles": "CCCCCC(C)CC", + "cid": 16664, + "name": "Compound_16664", + "mw": 128.26 + }, + { + "smiles": "CCCCC(C)CCC", + "cid": 16665, + "name": "Compound_16665", + "mw": 128.26 + }, + { + "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C", + "cid": 16666, + "name": "Compound_16666", + "mw": 156.27 + }, + { + "smiles": "CNC1=CC=CC2=CC=CC=C21", + "cid": 16667, + "name": "Compound_16667", + "mw": 157.22 + }, + { + "smiles": "COC1=CC=CC2=CC=CC=C21", + "cid": 16668, + "name": "Compound_16668", + "mw": 158.2 + }, + { + "smiles": "CCCCOCC(COCCCC)O", + "cid": 16669, + "name": "Compound_16669", + "mw": 204.31 + }, + { + "smiles": "CCCCCCCOC(=O)CC", + "cid": 16670, + "name": "Compound_16670", + "mw": 172.27 + }, + { + "smiles": "C1CCC2=C(C1)C=CC=C2N", + "cid": 16671, + "name": "Compound_16671", + "mw": 147.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)O", + "cid": 16673, + "name": "Compound_16673", + "mw": 234.28 + }, + { + "smiles": "CCCCN(CCCC)C(=O)OCC", + "cid": 16674, + "name": "Compound_16674", + "mw": 201.31 + }, + { + "smiles": "C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O", + "cid": 16676, + "name": "Compound_16676", + "mw": 282.55 + }, + { + "smiles": "C(CO[NH+]=C(N)N)C(C(=O)O)N.OS(=O)(=O)[O-]", + "cid": 16677, + "name": "Compound_16677", + "mw": 274.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)O", + "cid": 16678, + "name": "Compound_16678", + "mw": 164.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=O", + "cid": 16679, + "name": "Compound_16679", + "mw": 206.24 + }, + { + "smiles": "CC(C)(COC(=O)C=C)COC(=O)C=C", + "cid": 16680, + "name": "Compound_16680", + "mw": 212.24 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Cd+2]", + "cid": 16681, + "name": "Compound_16681", + "mw": 679.36 + }, + { + "smiles": "C1C(CSS1)C(=O)O", + "cid": 16682, + "name": "Compound_16682", + "mw": 150.22 + }, + { + "smiles": "C1C(O1)COCCOCC2CO2", + "cid": 16683, + "name": "Compound_16683", + "mw": 174.2 + }, + { + "smiles": "CN1C(=O)C2=CC=CC=C2NS1(=O)=O", + "cid": 16684, + "name": "Compound_16684", + "mw": 212.23 + }, + { + "smiles": "C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 16685, + "name": "Compound_16685", + "mw": 324.06 + }, + { + "smiles": "C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 16686, + "name": "Compound_16686", + "mw": 474.64 + }, + { + "smiles": "CC(C)(C)C1CCC=CC1", + "cid": 16688, + "name": "Compound_16688", + "mw": 138.25 + }, + { + "smiles": "C=CC(Cl)(Cl)Cl", + "cid": 16690, + "name": "Compound_16690", + "mw": 145.42 + }, + { + "smiles": "CC1=C(C(=NC=C1)C)C", + "cid": 16691, + "name": "Compound_16691", + "mw": 121.18 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 16692, + "name": "Compound_16692", + "mw": 403.73 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)Cl)Cl", + "cid": 16693, + "name": "Compound_16693", + "mw": 189.04 + }, + { + "smiles": "CC1=CC(=C(C=C1)C=C)C", + "cid": 16694, + "name": "Compound_16694", + "mw": 132.21 + }, + { + "smiles": "C=CC=CC=C", + "cid": 16695, + "name": "Compound_16695", + "mw": 80.13 + }, + { + "smiles": "CC[Hg+].OP(=O)(O)[O-]", + "cid": 16696, + "name": "Compound_16696", + "mw": 326.64 + }, + { + "smiles": "C(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]", + "cid": 16697, + "name": "Compound_16697", + "mw": 408.96 + }, + { + "smiles": "C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O", + "cid": 16698, + "name": "Compound_16698", + "mw": 299.05 + }, + { + "smiles": "CCN(CC)C(=O)CC(=O)C", + "cid": 16699, + "name": "Compound_16699", + "mw": 157.21 + }, + { + "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]", + "cid": 16700, + "name": "Compound_16700", + "mw": 283.43 + }, + { + "smiles": "CC(=O)CCCC1=CC=CC=C1", + "cid": 16701, + "name": "Compound_16701", + "mw": 162.23 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C#N", + "cid": 16702, + "name": "Compound_16702", + "mw": 118.14 + }, + { + "smiles": "CCC=CC1(C(=O)NC(=O)NC1=O)CC", + "cid": 16703, + "name": "Compound_16703", + "mw": 210.23 + }, + { + "smiles": "C1C(O1)COCC2CO2", + "cid": 16704, + "name": "Compound_16704", + "mw": 130.14 + }, + { + "smiles": "C[N+](C)(C)CCC(CC=C)(C1=CC=C(C=C1)Cl)O.[I-]", + "cid": 16707, + "name": "Compound_16707", + "mw": 395.71 + }, + { + "smiles": "CC(=C)CC(CC[NH+](C)C)(C1=CC=C(C=C1)OC)O.[Cl-]", + "cid": 16709, + "name": "Compound_16709", + "mw": 299.84 + }, + { + "smiles": "CC(=C)CC(CCN(C)C)(C1=CC=C(C=C1)OC)O", + "cid": 16710, + "name": "Compound_16710", + "mw": 263.38 + }, + { + "smiles": "CCCCCCCCCCCCCC=CC(C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O", + "cid": 16711, + "name": "Compound_16711", + "mw": 461.64 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC=C(C=C1)Cl", + "cid": 16712, + "name": "Compound_16712", + "mw": 213.66 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"smiles": "C1(=O)C(=O)NC(=O)NC1=O.O", + "cid": 16723, + "name": "Compound_16723", + "mw": 160.08 + }, + { + "smiles": "CC1=CC[C@@H](CC1=O)C(=C)C", + "cid": 16724, + "name": "Compound_16724", + "mw": 150.22 + }, + { + "smiles": "C1(=O)NC(=O)N(C(=O)N1Cl)Cl", + "cid": 16726, + "name": "Compound_16726", + "mw": 197.97 + }, + { + "smiles": "CN1C2=CC=CC=C2CN(C3=CC=CC=C31)CCN(C)C", + "cid": 16728, + "name": "Compound_16728", + "mw": 281.4 + }, + { + "smiles": "CN(C)CCN1CC2=CC=CC=C2NC3=CC=CC=C31", + "cid": 16730, + "name": "Compound_16730", + "mw": 267.38 + }, + { + "smiles": "CN(C)CCN1CC2=CC=CC=C2NC3=C1C=CC(=C3)Cl", + "cid": 16731, + "name": "Compound_16731", + "mw": 301.82 + }, + { + "smiles": "CC1=C2C=C(C(=CC2=CC=C1)C)C", + "cid": 16732, + "name": "Compound_16732", + "mw": 170.25 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)N", + "cid": 16733, + "name": "Compound_16733", + "mw": 157.22 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)F.[Cl-]", + "cid": 16734, + "name": "Compound_16734", 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}, + { + "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Br)CC2=CC=CC=C2Br.[Br-].[Br-]", + "cid": 16743, + "name": "Compound_16743", + "mw": 786.29 + }, + { + "smiles": "CC[N+](C)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 16745, + "name": "Compound_16745", + "mw": 554.41 + }, + { + "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C", + "cid": 16747, + "name": "Compound_16747", + "mw": 168.24 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I", + "cid": 16748, + "name": "Compound_16748", + "mw": 649.94 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCCC2CCCO2)C3=CC=CC=C3", + "cid": 16749, + "name": "Compound_16749", + "mw": 345.48 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCCCC2CCCO2)C3=CC=CC=C3", + "cid": 16750, + "name": "Compound_16750", + "mw": 359.51 + }, + { + "smiles": "CN1C2=C(C=CC1=O)C=C(C=C2)C(F)(F)F", + "cid": 16751, + "name": "Compound_16751", + "mw": 227.18 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C", + "cid": 16752, + "name": "Compound_16752", + "mw": 497.56 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]", + "cid": 16753, + "name": "Compound_16753", + "mw": 391.9 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC", + "cid": 16754, + "name": "Compound_16754", + "mw": 355.43 + }, + { + "smiles": "CC[N+](C)(CC)CC#CC1(C2=CC=CC=C2C3=CC=CC=C31)O.[Br-]", + "cid": 16755, + "name": "Compound_16755", + "mw": 386.33 + }, + { + "smiles": "C1=CC=C(C=C1)CCCCC(=O)O", + "cid": 16757, + "name": "Compound_16757", + "mw": 178.23 + }, + { + "smiles": "C1CN1C(=O)NCCCCCCNC(=O)N2CC2", + "cid": 16758, + "name": "Compound_16758", + "mw": 254.33 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N", + "cid": 16759, + "name": "Compound_16759", + "mw": 343.55 + }, + { + "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)Cl", + "cid": 16760, + "name": "Compound_16760", + "mw": 255.11 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 16761, + "name": "Compound_16761", + "mw": 255.11 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)NC3=CC=CC=C3Cl)NC4=CC=CC=C4Cl)Cl", + "cid": 16762, + "name": "Compound_16762", + "mw": 457.75 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 16763, + "name": "Compound_16763", + "mw": 275.53 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)NC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 16764, + "name": "Compound_16764", + "mw": 309.97 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 16765, + "name": "Compound_16765", + "mw": 344.42 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 16766, + "name": "Compound_16766", + "mw": 241.08 + }, + { + "smiles": "CCCC[Sn](=O)O", + "cid": 16767, + "name": "Compound_16767", + "mw": 208.83 + }, + { + "smiles": "CCC(CC)C(=O)NC(=O)N", + "cid": 16768, + "name": "Compound_16768", + "mw": 158.2 + }, + { + "smiles": "COP(=O)(OC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", + "cid": 16769, + "name": "Compound_16769", + "mw": 331.52 + }, + { + "smiles": "C1=CC(=CC=C1SN=NC2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 16770, + "name": "Compound_16770", + "mw": 352.07 + }, + { + "smiles": "CCCCCCCCCCCCNCC(=O)O", + "cid": 16771, + "name": "Compound_16771", + "mw": 243.39 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2CO", + "cid": 16772, + "name": "Compound_16772", + "mw": 199.59 + }, + { + "smiles": "CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl", + "cid": 16773, + "name": "Compound_16773", + "mw": 377.32 + }, + { + "smiles": "CCOP(=S)(OCC)SCC(=O)NC(C)C", + "cid": 16774, + "name": "Compound_16774", + "mw": 285.37 + }, + { + "smiles": "CNC(=O)CCSCCSP(=O)(OC)OC", + "cid": 16775, + "name": "Compound_16775", + "mw": 287.34 + }, + { + "smiles": "CCCCC=CCCC=O", + "cid": 16777, + "name": "Compound_16777", + "mw": 140.23 + }, + { + "smiles": "CCC=CCCCCC=O", + "cid": 16778, + "name": "Compound_16778", + "mw": 140.23 + }, + { + "smiles": "C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl", + "cid": 16779, + "name": "Compound_16779", + "mw": 401.46 + }, + { + "smiles": "C1CC2(CCC1(CC2)[NH2+]CC3=CC=CC=C3Cl)[NH2+]CC4=CC=CC=C4Cl.[Cl-].[Cl-]", + "cid": 16780, + "name": "Compound_16780", + "mw": 462.29 + }, + { + "smiles": "C1CC2(CCC1(CC2)NCC3=CC=CC=C3Cl)NCC4=CC=CC=C4Cl", + "cid": 16781, + "name": "Compound_16781", + "mw": 389.37 + }, + { + "smiles": "CC(=O)OO[N+](=O)[O-]", + "cid": 16782, + "name": "Compound_16782", + "mw": 121.05 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg]NC(=O)N", + "cid": 16783, + "name": "Compound_16783", + "mw": 336.74 + }, + { + "smiles": "CCC[Sn](CCC)(CCC)Cl", + "cid": 16784, + "name": "Compound_16784", + "mw": 283.43 + }, + { + "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N", + "cid": 16785, + "name": "Compound_16785", + "mw": 484.5 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)N)Cl)N)Cl", + "cid": 16786, + "name": "Compound_16786", + "mw": 205.04 + }, + { + "smiles": "CCCC(C)C1=CC(=CC=C1)OC(=O)NC", + "cid": 16787, + "name": "Compound_16787", + "mw": 221.3 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C(C)[NH+](CC)CC.[Cl-]", + "cid": 16788, + "name": "Compound_16788", + "mw": 313.87 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)OC(=O)C(C)N(CC)CC", + "cid": 16789, + "name": "Compound_16789", + "mw": 277.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C(=O)O)O", + "cid": 16790, + "name": "Compound_16790", + "mw": 188.18 + }, + { + "smiles": "CC[NH+](CC)CC(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 16791, + "name": "Compound_16791", + "mw": 292.21 + }, + { + "smiles": "CCN(CC)CC(=O)OC1=C(C=CC=C1Cl)C", + "cid": 16792, + "name": "Compound_16792", + "mw": 255.75 + }, + { + "smiles": "CC(=O)O[C@H]1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C)OC(=O)C", + "cid": 16793, + "name": "Compound_16793", + "mw": 414.5 + }, + { + "smiles": "C1=CC=C(C(=C1)C(F)(F)F)N=C=O", + "cid": 16794, + "name": "Compound_16794", + "mw": 187.12 + }, + { + "smiles": "C1C(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=N1)C3=CC=CC=C3", + "cid": 16795, + "name": "Compound_16795", + "mw": 304.27 + }, + { + "smiles": "CCOC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N", + "cid": 16796, + "name": "Compound_16796", + "mw": 245.23 + }, + { + "smiles": "C[Si]12OCCN(CCO1)CCO2", + "cid": 16797, + "name": "Compound_16797", + "mw": 189.29 + }, + { + "smiles": "CN1C2CCCC1CC(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 16798, + "name": "Compound_16798", + "mw": 349.47 + }, + { + "smiles": "CCCCCC1=CC=CC=N1", + "cid": 16800, + "name": "Compound_16800", + "mw": 149.24 + }, + { + "smiles": "CCC1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 16801, + "name": "Compound_16801", + "mw": 194.28 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CN=CC=C3", + "cid": 16803, + "name": "Compound_16803", + "mw": 196.21 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC=NC=C3", + "cid": 16804, + "name": "Compound_16804", + "mw": 196.21 + }, + { + "smiles": "CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)CC)C)C", + "cid": 16805, + "name": "Compound_16805", + "mw": 402.58 + }, + { + "smiles": "CC(=O)ON=C1C=CC(=O)C(=O)C=C1", + "cid": 16806, + "name": "Compound_16806", + "mw": 193.16 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1N=O)O", + "cid": 16807, + "name": "Compound_16807", + "mw": 151.12 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C.Cl", + "cid": 16808, + "name": "Compound_16808", + "mw": 261.76 + }, + { + "smiles": "C[NH+](C)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 16809, + "name": "Compound_16809", + "mw": 320.82 + }, + { + "smiles": "CN(C)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 16810, + "name": "Compound_16810", + "mw": 284.36 + }, + { + "smiles": "CNC.COC1=C(C=CC(=C1C(=O)O)Cl)Cl", + "cid": 16811, + "name": "Compound_16811", + "mw": 266.12 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 16813, + "name": "Compound_16813", + "mw": 502.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)O)O", + "cid": 16814, + "name": "Compound_16814", + "mw": 458.47 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 16815, + "name": "Compound_16815", + "mw": 249.65 + }, + { + "smiles": "CC1=CC(=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 16816, + "name": "Compound_16816", + "mw": 229.23 + }, + { + "smiles": "C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O.[Cl-]", + "cid": 16817, + "name": "Compound_16817", + "mw": 209.72 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O", + "cid": 16818, + "name": "Compound_16818", + "mw": 316.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=O)C4=O", + "cid": 16819, + "name": "Compound_16819", + "mw": 258.28 + }, + { + "smiles": "C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C(=O)C=C2", + "cid": 16820, + "name": "Compound_16820", + "mw": 232.24 + }, + { + "smiles": "CCCCCCCCC1CCC(=O)O1", + "cid": 16821, + "name": "Compound_16821", + "mw": 198.31 + }, + { + "smiles": "COC1=C(C=CC(=C1)CCCO)O", + "cid": 16822, + "name": "Compound_16822", + "mw": 182.22 + }, + { + "smiles": "C1C=CCC(C1C(=O)O)C(=O)O", + "cid": 16823, + "name": "Compound_16823", + "mw": 170.16 + }, + { + "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)C(=O)O", + "cid": 16824, + "name": "Compound_16824", + "mw": 255.48 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C(CO)NCCO", + "cid": 16825, + "name": "Compound_16825", + "mw": 326.18 + }, + { + "smiles": "CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl", + "cid": 16826, + "name": "Compound_16826", + "mw": 239.75 + }, + { + "smiles": "COCCC[NH2+]CC1COC2=CC=CC=C2O1.[Cl-]", + "cid": 16827, + "name": "Compound_16827", + "mw": 273.76 + }, + { + "smiles": "COCCCNCC1COC2=CC=CC=C2O1", + "cid": 16828, + "name": "Compound_16828", + "mw": 237.3 + }, + { + "smiles": "C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=CC=C3", + "cid": 16829, + "name": "Compound_16829", + "mw": 294.35 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=CC(=O)OC)O", + "cid": 16830, + "name": "Compound_16830", + "mw": 208.21 + }, + { + "smiles": "CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C", + "cid": 16831, + "name": "Compound_16831", + "mw": 402.67 + }, + { + "smiles": "CCCCCC(=O)OC(C)C", + "cid": 16832, + "name": "Compound_16832", + "mw": 158.24 + }, + { + "smiles": "CCCCCCCCCC(=O)OC(C)C", + "cid": 16833, + "name": "Compound_16833", + "mw": 214.35 + }, + { + "smiles": "C1CCOC(C1)N2C=NC3=C(N=CN=C32)NCC4=CC=CC=C4", + "cid": 16834, + "name": "Compound_16834", + "mw": 309.37 + }, + { + "smiles": "CCCC(C)C(C)O", + "cid": 16835, + "name": "Compound_16835", + "mw": 116.2 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl", + "cid": 16836, + "name": "Compound_16836", + "mw": 292.77 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", + "cid": 16837, + "name": "Compound_16837", + "mw": 256.31 + }, + { + "smiles": "CCCCSC1=NC2=CC=CC=C2S1", + "cid": 16838, + "name": "Compound_16838", + "mw": 223.37 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C=O", + "cid": 16839, + "name": "Compound_16839", + "mw": 191.01 + }, + { + "smiles": "CSC(=S)SC", + "cid": 16840, + "name": "Compound_16840", + "mw": 138.28 + }, + { + "smiles": "CCSC(=S)SCC", + "cid": 16841, + "name": "Compound_16841", + "mw": 166.34 + }, + { + "smiles": "CCN1C(=O)CCC1=O", + "cid": 16842, + "name": "Compound_16842", + "mw": 127.14 + }, + { + "smiles": "C(F)(F)(F)I", + "cid": 16843, + "name": "Compound_16843", + "mw": 195.91 + }, + { + "smiles": "CCN(CC)C(=O)CCl", + "cid": 16844, + "name": "Compound_16844", + "mw": 149.62 + }, + { + "smiles": "CC(C)CCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO", + "cid": 16845, + "name": "Compound_16845", + "mw": 646.86 + }, + { + "smiles": "CCCOC(=O)C1=CC=CC=C1", + "cid": 16846, + "name": "Compound_16846", + "mw": 164.2 + }, + { + "smiles": "C1C2C(COC2=O)C(C3=CC(=C(C=C31)O)O)C4=CC(=C(C=C4)O)O", + "cid": 16847, + "name": "Compound_16847", + "mw": 328.32 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)O)OC", + "cid": 16848, + "name": "Compound_16848", + "mw": 208.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O", + "cid": 16850, + "name": "Compound_16850", + "mw": 332.31 + }, + { + "smiles": "C[As](=O)(O)[O-].[NH4+]", + "cid": 16851, + "name": "Compound_16851", + "mw": 157.0 + }, + { + "smiles": "C1CC(C(=N)C1)C#N", + "cid": 16852, + "name": "Compound_16852", + "mw": 108.14 + }, + { + "smiles": "CCCC1(CCN(C1)C)C2=CC(=CC=C2)O.Cl", + "cid": 16853, + "name": "Compound_16853", + "mw": 255.79 + }, + { + "smiles": "C1=CC(=C(C=C1NC(=O)N)Cl)Cl", + "cid": 16854, + "name": "Compound_16854", + "mw": 205.04 + }, + { + "smiles": "COC1=C(C=C2C[NH2+]CCC2=C1)OC.[Cl-]", + "cid": 16855, + "name": "Compound_16855", + "mw": 229.71 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)C", + "cid": 16856, + "name": "Compound_16856", + "mw": 237.3 + }, + { + "smiles": "C1=C(C=C(C(=C1I)I)I)C(=O)O", + "cid": 16857, + "name": "Compound_16857", + "mw": 499.81 + }, + { + "smiles": "C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])N=C(N2)C(F)(F)F", + "cid": 16858, + "name": "Compound_16858", + "mw": 276.13 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)N=C(N2)C(F)(F)F", + "cid": 16859, + "name": "Compound_16859", + "mw": 255.03 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)N=C(N2)C(F)(F)F", + "cid": 16860, + "name": "Compound_16860", + "mw": 220.58 + }, + { + "smiles": "C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F", + "cid": 16861, + "name": "Compound_16861", + "mw": 261.21 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)CF", + "cid": 16862, + "name": "Compound_16862", + "mw": 168.17 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)F)F", + "cid": 16863, + "name": "Compound_16863", + "mw": 254.15 + }, + { + "smiles": "CC(C)C(=O)OCC=C(C)CCC=C(C)C", + "cid": 16864, + "name": "Compound_16864", + "mw": 224.34 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)C(=O)O", + "cid": 16865, + "name": "Compound_16865", + "mw": 180.16 + }, + { + "smiles": "C(=CCl)C(=O)O", + "cid": 16866, + "name": "Compound_16866", + "mw": 106.51 + }, + { + "smiles": "CC1=NCCS1", + "cid": 16867, + "name": "Compound_16867", + "mw": 101.17 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)[O-])N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 16868, + "name": "Compound_16868", + "mw": 452.38 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 16869, + "name": "Compound_16869", + "mw": 408.41 + }, + { + "smiles": "CN(C)C1=CC(=O)C2=CC=CC=C2C1=O", + "cid": 16870, + "name": "Compound_16870", + "mw": 201.22 + }, + { + "smiles": "COC1=CC(=O)C2=CC=CC=C2C1=O", + "cid": 16871, + "name": "Compound_16871", + "mw": 188.18 + }, + { + "smiles": "CCCCCCOC(=O)C(C)C", + "cid": 16872, + "name": "Compound_16872", + "mw": 172.27 + }, + { + "smiles": "CCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)CC)O", + "cid": 16874, + "name": "Compound_16874", + "mw": 250.38 + }, + { + "smiles": "CCCCCCCCCCC(C)Cl", + "cid": 16875, + "name": "Compound_16875", + "mw": 204.78 + }, + { + "smiles": "CCC(C)CCCCCl", + "cid": 16876, + "name": "Compound_16876", + "mw": 148.68 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)OC.[Cl-]", + "cid": 16877, + "name": "Compound_16877", + "mw": 287.79 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC", + "cid": 16878, + "name": "Compound_16878", + "mw": 251.33 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 16879, + "name": "Compound_16879", + "mw": 315.84 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", + "cid": 16880, + "name": "Compound_16880", + "mw": 279.38 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC.Cl", + "cid": 16881, + "name": "Compound_16881", + "mw": 329.87 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", + "cid": 16882, + "name": "Compound_16882", + "mw": 293.41 + }, + { + "smiles": "C=CC1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 16883, + "name": "Compound_16883", + "mw": 180.25 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)[N+](=O)[O-]", + "cid": 16884, + "name": "Compound_16884", + "mw": 286.08 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 16885, + "name": "Compound_16885", + "mw": 387.74 + }, + { + "smiles": "C1C(C(OC1N2C=NC(=NC2=O)N)CO)O", + "cid": 16886, + "name": "Compound_16886", + "mw": 228.21 + }, + { + "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 16887, + "name": "Compound_16887", + "mw": 808.86 + }, + { + "smiles": "C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3", + "cid": 16889, + "name": "Compound_16889", + "mw": 326.42 + }, + { + "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5CC(=O)CCC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C", + "cid": 16890, + "name": "Compound_16890", + "mw": 438.54 + }, + { + "smiles": "CC(=C)C(=O)OCCOCCOC(=O)C(=C)C", + "cid": 16891, + "name": "Compound_16891", + "mw": 242.27 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)Br", + "cid": 16892, + "name": "Compound_16892", + "mw": 311.05 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)CN(CCCl)CCCl", + "cid": 16893, + "name": "Compound_16893", + "mw": 311.05 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)Cl", + "cid": 16894, + "name": "Compound_16894", + "mw": 266.6 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)CN(CCCl)CCCl", + "cid": 16895, + "name": "Compound_16895", + "mw": 266.6 + }, + { + "smiles": "CC1=C(C=CC(=C1)Br)O", + "cid": 16896, + "name": "Compound_16896", + "mw": 187.04 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=CC=C2O", + "cid": 16897, + "name": "Compound_16897", + "mw": 198.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 16898, + "name": "Compound_16898", + "mw": 326.56 + }, + { + "smiles": "CCCCCC=CC=CC=O", + "cid": 16899, + "name": "Compound_16899", + "mw": 152.24 + }, + { + "smiles": "CCCCCC=CC=O", + "cid": 16900, + "name": "Compound_16900", + "mw": 126.2 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 16901, + "name": "Compound_16901", + "mw": 334.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C", + "cid": 16902, + "name": "Compound_16902", + "mw": 399.62 + }, + { + "smiles": "CCNNC(=O)C1=CC=NC=C1", + "cid": 16904, + "name": "Compound_16904", + "mw": 165.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(N2)O)N=N", + "cid": 16906, + "name": "Compound_16906", + "mw": 161.16 + }, + { + "smiles": "COC(=O)CS", + "cid": 16907, + "name": "Compound_16907", + "mw": 106.15 + }, + { + "smiles": "CCCCF", + "cid": 16908, + "name": "Compound_16908", + "mw": 76.11 + }, + { + "smiles": "COC(=O)C=CCF", + "cid": 16909, + "name": "Compound_16909", + "mw": 118.11 + }, + { + "smiles": "C1=C(C=C(C(=C1F)F)F)F", + "cid": 16910, + "name": "Compound_16910", + "mw": 150.07 + }, + { + "smiles": "CCCC(C)(C)CO", + "cid": 16911, + "name": "Compound_16911", + "mw": 116.2 + }, + { + "smiles": "CCCCC(C)(C)CO", + "cid": 16912, + "name": "Compound_16912", + "mw": 130.23 + }, + { + "smiles": "CC1(C2CCC1(C(C2)(C)O)C)C", + "cid": 16913, + "name": "Compound_16913", + "mw": 168.28 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2", + "cid": 16915, + "name": "Compound_16915", + "mw": 273.38 + }, + { + "smiles": "CSCCl", + "cid": 16916, + "name": "Compound_16916", + "mw": 96.58 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C=CC(=O)O", + "cid": 16917, + "name": "Compound_16917", + "mw": 192.17 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)O)O)N", + "cid": 16918, + "name": "Compound_16918", + "mw": 216.24 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)Br", + "cid": 16919, + "name": "Compound_16919", + "mw": 201.06 + }, + { + "smiles": "CS(=O)(=O)OCCCCCOS(=O)(=O)C", + "cid": 16920, + "name": "Compound_16920", + "mw": 260.33 + }, + { + "smiles": "CC(C)OC(=O)C1=C(C=CC=C1Cl)S(=O)(=O)N", + "cid": 16921, + "name": "Compound_16921", + "mw": 277.73 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O", + "cid": 16923, + "name": "Compound_16923", + "mw": 474.55 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O", + "cid": 16924, + "name": "Compound_16924", + "mw": 236.03 + }, + { + "smiles": "CC1=NC2=CC=CC=C2N=C1C", + "cid": 16925, + "name": "Compound_16925", + "mw": 158.2 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4C)Cl)S2)Cl", + "cid": 16926, + "name": "Compound_16926", + "mw": 393.32 + }, + { + "smiles": "COC1=C(C2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 16927, + "name": "Compound_16927", + "mw": 269.26 + }, + { + "smiles": "COC1=C(C=CC(=C1)CCO)O", + "cid": 16928, + "name": "Compound_16928", + "mw": 168.19 + }, + { + "smiles": "CC1=CC2=CC3=C(C=CC4=CC=CC=C43)C=C2C=C1", + "cid": 16929, + "name": "Compound_16929", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=C3C(=C2)C=CC4=CC=CC=C43", + "cid": 16930, + "name": "Compound_16930", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=C(C=CC4=CC=CC=C43)C=C2", + "cid": 16931, + "name": "Compound_16931", + "mw": 242.32 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4", + "cid": 16932, + "name": "Compound_16932", + "mw": 216.28 + }, + { + "smiles": "CC1=C2C=C3C=CC4=CC=CC=C4C3=CC2=CC=C1", + "cid": 16933, + "name": "Compound_16933", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C=CC4=CC=CC=C43", + "cid": 16934, + "name": "Compound_16934", + "mw": 242.32 + }, + { + "smiles": "CC1=C2C=CC3=C4C2=C(C=CC4=CC=C3)C5=CC=CC=C15", + "cid": 16935, + "name": "Compound_16935", + "mw": 266.34 + }, + { + "smiles": "CC1=CC2=NC3=C(C=CC4=CC=CC=C43)C(=C2C=C1)C", + "cid": 16936, + "name": "Compound_16936", + "mw": 257.34 + }, + { + "smiles": "C[C@]12CCC3C(C1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5[C@@]3(CCC(=O)C5)C", + "cid": 16937, + "name": "Compound_16937", + "mw": 414.63 + }, + { + "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[Cl-]", + "cid": 16938, + "name": "Compound_16938", + "mw": 353.85 + }, + { + "smiles": "CCC=CCCCCCCCC(=O)O", + "cid": 16940, + "name": "Compound_16940", + "mw": 198.31 + }, + { + "smiles": "CC(C[N+](C)(C)C)O.[Cl-]", + "cid": 16941, + "name": "Compound_16941", + "mw": 153.65 + }, + { + "smiles": "CCCCCC#CCCC", + "cid": 16944, + "name": "Compound_16944", + "mw": 138.25 + }, + { + "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 16945, + "name": "Compound_16945", + "mw": 545.55 + }, + { + "smiles": "CCCCSC1=CC=C(C=C1)CC(=O)NO", + "cid": 16946, + "name": "Compound_16946", + "mw": 239.34 + }, + { + "smiles": "CCOC(=O)C1=C(C(=C(N1)C)C(=O)C)C", + "cid": 16947, + "name": "Compound_16947", + "mw": 209.24 + }, + { + "smiles": "C1CC2C(O2)CC1COC(=O)C3CCC4C(C3)O4", + "cid": 16949, + "name": "Compound_16949", + "mw": 252.31 + }, + { + "smiles": "C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O", + "cid": 16950, + "name": "Compound_16950", + "mw": 290.28 + }, + { + "smiles": "CCCCCCCCCCCOC(=O)O", + "cid": 16951, + "name": "Compound_16951", + "mw": 216.32 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(=C)C", + "cid": 16952, + "name": "Compound_16952", + "mw": 160.26 + }, + { + "smiles": "CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]", + "cid": 16953, + "name": "Compound_16953", + "mw": 318.87 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.[Cl-]", + "cid": 16955, + "name": "Compound_16955", + "mw": 492.15 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]", + "cid": 16957, + "name": "Compound_16957", + "mw": 406.54 + }, + { + "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", + "cid": 16959, + "name": "Compound_16959", + "mw": 435.32 + }, + { + "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2", + "cid": 16960, + "name": "Compound_16960", + "mw": 319.25 + }, + { + "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]", + "cid": 16961, + "name": "Compound_16961", + "mw": 516.41 + }, + { + "smiles": "C[C@@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C", + "cid": 16962, + "name": "Compound_16962", + "mw": 472.45 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5", + "cid": 16963, + "name": "Compound_16963", + "mw": 374.48 + }, + { + "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3C[C@@H](C5=CC(=O)CCC54C)Cl)F)O)C)OC(O2)(C)C", + "cid": 16964, + "name": "Compound_16964", + "mw": 513.0 + }, + { + "smiles": "COC1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 16965, + "name": "Compound_16965", + "mw": 208.26 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 16966, + "name": "Compound_16966", + "mw": 212.25 + }, + { + "smiles": "CC(C)CCOCCC(C)O", + "cid": 16967, + "name": "Compound_16967", + "mw": 160.26 + }, + { + "smiles": "C=CCCCC=C", + "cid": 16968, + "name": "Compound_16968", + "mw": 96.17 + }, + { + "smiles": "C#CCCCCCC#C", + "cid": 16969, + "name": "Compound_16969", + "mw": 120.19 + }, + { + "smiles": "CCOC(=O)C=CC=CC", + "cid": 16970, + "name": "Compound_16970", + "mw": 140.18 + }, + { + "smiles": "COC1=CC(=CC=C1)Br", + "cid": 16971, + "name": "Compound_16971", + "mw": 187.04 + }, + { + "smiles": "CCCCCCCCCCCCCC(CCCCCC)C1=CC=CC=C1", + "cid": 16972, + "name": "Compound_16972", + "mw": 358.65 + }, + { + "smiles": "CCCCCCCCCCCC(CCCCCCCC)C1=CC=CC=C1", + "cid": 16973, + "name": "Compound_16973", + "mw": 358.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC(C)C1=CC=CC=C1", + "cid": 16974, + "name": "Compound_16974", + "mw": 358.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1", + "cid": 16975, + "name": "Compound_16975", + "mw": 358.65 + }, + { + "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)O", + "cid": 16976, + "name": "Compound_16976", + "mw": 139.11 + }, + { + "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+]", + "cid": 16977, + "name": "Compound_16977", + "mw": 305.41 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ca+2]", + "cid": 16978, + "name": "Compound_16978", + "mw": 229.2 + }, + { + "smiles": "CCCCCCCCCC(CC)C1=CC=CC=C1", + "cid": 16979, + "name": "Compound_16979", + "mw": 246.44 + }, + { + "smiles": "CCCCCCC(CCCCCC)C1=CC=CC=C1", + "cid": 16980, + "name": "Compound_16980", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1", + "cid": 16981, + "name": "Compound_16981", + "mw": 358.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1", + "cid": 16982, + "name": "Compound_16982", + "mw": 358.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(CCCC)C1=CC=CC=C1", + "cid": 16983, + "name": "Compound_16983", + "mw": 358.65 + }, + { + "smiles": "CNC1=C2C=CC=CC2=NS1", + "cid": 16984, + "name": "Compound_16984", + "mw": 164.23 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)Cl)Cl", + "cid": 16985, + "name": "Compound_16985", + "mw": 193.04 + }, + { + "smiles": "CN(C)C=NC1=C2C(=CC(=C1)OC)C=CC=N2", + "cid": 16986, + "name": "Compound_16986", + "mw": 229.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 16987, + "name": "Compound_16987", + "mw": 252.61 + }, + { + "smiles": "C1=CC(=C(N=C1)Cl)Cl", + "cid": 16988, + "name": "Compound_16988", + "mw": 147.99 + }, + { + "smiles": "C1=CC(=NC(=C1)Cl)Cl", + "cid": 16989, + "name": "Compound_16989", + "mw": 147.99 + }, + { + "smiles": "C1=C(C(=NC(=C1Cl)Cl)Cl)Cl", + "cid": 16990, + "name": "Compound_16990", + "mw": 216.88 + }, + { + "smiles": "CCOP(=O)(OCC)SC", + "cid": 16991, + "name": "Compound_16991", + "mw": 184.2 + }, + { + "smiles": "C1CCCC(CC1)Br", + "cid": 16992, + "name": "Compound_16992", + "mw": 177.08 + }, + { + "smiles": "CCCCCCCCC1CO1", + "cid": 16993, + "name": "Compound_16993", + "mw": 156.27 + }, + { + "smiles": "CCCCOP(=O)(C)OCCCC", + "cid": 16994, + "name": "Compound_16994", + "mw": 208.24 + }, + { + "smiles": "CC(C)(C)N(C(C)(C)C)O", + "cid": 16995, + "name": "Compound_16995", + "mw": 145.25 + }, + { + "smiles": "CCCC[SnH3]", + "cid": 16996, + "name": "Compound_16996", + "mw": 178.85 + }, + { + "smiles": "CCC1C=CC(=O)O1", + "cid": 16997, + "name": "Compound_16997", + "mw": 112.13 + }, + { + "smiles": "COC(=O)C=CN1CC1", + "cid": 16999, + "name": "Compound_16999", + "mw": 127.14 + }, + { + "smiles": "CC1CCCC(C1=O)(C)C", + "cid": 17000, + "name": "Compound_17000", + "mw": 140.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCCN)CCCN", + "cid": 17001, + "name": "Compound_17001", + "mw": 280.41 + }, + { + "smiles": "CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1OC)OC.[Cl-]", + "cid": 17002, + "name": "Compound_17002", + "mw": 317.81 + }, + { + "smiles": "CCN(CC)C(C)C(=O)OC1=C(C=CC=C1OC)OC", + "cid": 17003, + "name": "Compound_17003", + "mw": 281.35 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)C(C)(C)C", + "cid": 17004, + "name": "Compound_17004", + "mw": 164.25 + }, + { + "smiles": "CC(CC1=CC(=C(C=C1)O)O)N", + "cid": 17005, + "name": "Compound_17005", + "mw": 167.21 + }, + { + "smiles": "CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(CC)Cl", + "cid": 17006, + "name": "Compound_17006", + "mw": 400.86 + }, + { + "smiles": "C1=COC(=C1)C=NNC(=O)N", + "cid": 17007, + "name": "Compound_17007", + "mw": 153.14 + }, + { + "smiles": "CC(C)CCC(=O)OC", + "cid": 17008, + "name": "Compound_17008", + "mw": 130.19 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl.Cl", + "cid": 17011, + "name": "Compound_17011", + "mw": 507.45 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO", + "cid": 17012, + "name": "Compound_17012", + "mw": 434.53 + }, + { + "smiles": "CCC12CCC3C(C1CC[C@@]2(C#CCl)O)CCC4=CC(=O)CCC34", + "cid": 17013, + "name": "Compound_17013", + "mw": 346.9 + }, + { + "smiles": "CCCC1CC1", + "cid": 17014, + "name": "Compound_17014", + "mw": 84.16 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)CC(=O)C", + "cid": 17015, + "name": "Compound_17015", + "mw": 191.23 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C)O)C", + "cid": 17016, + "name": "Compound_17016", + "mw": 136.19 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)NC=[N+](C)C.[Cl-]", + "cid": 17017, + "name": "Compound_17017", + "mw": 241.72 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CBr", + "cid": 17019, + "name": "Compound_17019", + "mw": 271.16 + }, + { + "smiles": "C(CBr)C#N", + "cid": 17020, + "name": "Compound_17020", + "mw": 133.98 + }, + { + "smiles": "C(CCl)C(CCl)O", + "cid": 17021, + "name": "Compound_17021", + "mw": 143.01 + }, + { + "smiles": "C1=CC(=C(C=C1C=O)Cl)O", + "cid": 17022, + "name": "Compound_17022", + "mw": 156.57 + }, + { + "smiles": "CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cd+2]", + "cid": 17023, + "name": "Compound_17023", + "mw": 398.82 + }, + { + "smiles": "CCC(CN(CC(CC)O)CC(CC)O)O", + "cid": 17024, + "name": "Compound_17024", + "mw": 233.35 + }, + { + "smiles": "CC1COC(O1)C=C", + "cid": 17025, + "name": "Compound_17025", + "mw": 114.14 + }, + { + "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=CC=CC=C42", + "cid": 17026, + "name": "Compound_17026", + "mw": 242.32 + }, + { + "smiles": "C=CC1CCC1C=C", + "cid": 17027, + "name": "Compound_17027", + "mw": 108.18 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC=O", + "cid": 17029, + "name": "Compound_17029", + "mw": 266.47 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)[N+](=O)[O-]", + "cid": 17030, + "name": "Compound_17030", + "mw": 167.16 + }, + { + "smiles": "CCC[NH+](CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 17031, + "name": "Compound_17031", + "mw": 392.01 + }, + { + "smiles": "CCCN(CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 17032, + "name": "Compound_17032", + "mw": 355.55 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", + "cid": 17033, + "name": "Compound_17033", + "mw": 467.39 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 17035, + "name": "Compound_17035", + "mw": 363.89 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 17036, + "name": "Compound_17036", + "mw": 327.42 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(SSC2=O)Cl", + "cid": 17037, + "name": "Compound_17037", + "mw": 228.72 + }, + { + "smiles": "C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl", + "cid": 17038, + "name": "Compound_17038", + "mw": 349.07 + }, + { + "smiles": "CC1=CC(=C(C(=C1)OC(=O)NC)Cl)C", + "cid": 17039, + "name": "Compound_17039", + "mw": 213.66 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)C", + "cid": 17040, + "name": "Compound_17040", + "mw": 179.22 + }, + { + "smiles": "CCOC(=O)CSP(=O)(OCC)OCC", + "cid": 17041, + "name": "Compound_17041", + "mw": 256.26 + }, + { + "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CO)CO", + "cid": 17042, + "name": "Compound_17042", + "mw": 224.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCl", + "cid": 17043, + "name": "Compound_17043", + "mw": 232.84 + }, + { + "smiles": "CC(CCl)[N+](=O)[O-]", + "cid": 17044, + "name": "Compound_17044", + "mw": 123.54 + }, + { + "smiles": "CC(C)(C)NC=O", + "cid": 17045, + "name": "Compound_17045", + "mw": 101.15 + }, + { + "smiles": "C1C(O1)COCCCCOCC2CO2", + "cid": 17046, + "name": "Compound_17046", + "mw": 202.25 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-]", + "cid": 17047, + "name": "Compound_17047", + "mw": 307.31 + }, + { + "smiles": "C1C(O1)CCCCC2CO2", + "cid": 17048, + "name": "Compound_17048", + "mw": 142.2 + }, + { + "smiles": "CCCCOCC1CO1", + "cid": 17049, + "name": "Compound_17049", + "mw": 130.19 + }, + { + "smiles": "CCN(CC)CCOC(=O)C=C", + "cid": 17050, + "name": "Compound_17050", + "mw": 171.24 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=CN2)OCC3=CC=CC=C3", + "cid": 17051, + "name": "Compound_17051", + "mw": 253.3 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC[NH+]3CCCC3.[Cl-]", + "cid": 17052, + "name": "Compound_17052", + "mw": 280.8 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCN3CCCC3", + "cid": 17053, + "name": "Compound_17053", + "mw": 244.34 + }, + { + "smiles": "C1(=NC(=NC(=N1)N(Cl)Cl)N(Cl)Cl)N(Cl)Cl", + "cid": 17054, + "name": "Compound_17054", + "mw": 332.79 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 17055, + "name": "Compound_17055", + "mw": 758.7 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O", + "cid": 17056, + "name": "Compound_17056", + "mw": 714.73 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+]", + "cid": 17057, + "name": "Compound_17057", + "mw": 830.72 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", + "cid": 17058, + "name": "Compound_17058", + "mw": 764.78 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]", + "cid": 17059, + "name": "Compound_17059", + "mw": 992.82 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", + "cid": 17060, + "name": "Compound_17060", + "mw": 904.89 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17061, + "name": "Compound_17061", + "mw": 611.55 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O", + "cid": 17062, + "name": "Compound_17062", + "mw": 567.58 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17063, + "name": "Compound_17063", + "mw": 801.79 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O", + "cid": 17064, + "name": "Compound_17064", + "mw": 757.83 + }, + { + "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-])N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 17065, + "name": "Compound_17065", + "mw": 1118.96 + }, + { + "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 17066, + "name": "Compound_17066", + "mw": 1031.04 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+]", + "cid": 17067, + "name": "Compound_17067", + "mw": 627.55 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O", + "cid": 17068, + "name": "Compound_17068", + "mw": 583.58 + }, + { + "smiles": "CCN(CC)C(=O)C(Cl)(Cl)Cl", + "cid": 17071, + "name": "Compound_17071", + "mw": 218.51 + }, + { + "smiles": "CC(C)CCCCCCO", + "cid": 17072, + "name": "Compound_17072", + "mw": 144.26 + }, + { + "smiles": "C=C(C(CCl)Cl)Cl", + "cid": 17073, + "name": "Compound_17073", + "mw": 159.44 + }, + { + "smiles": "C(C=C(CCl)Cl)Cl", + "cid": 17074, + "name": "Compound_17074", + "mw": 159.44 + }, + { + "smiles": "C(C(C(C(Cl)Cl)(Cl)Cl)Cl)Cl", + "cid": 17075, + "name": "Compound_17075", + "mw": 264.79 + }, + { + "smiles": "CCN(CC)C(=O)CC1=CC=CC=C1", + "cid": 17076, + "name": "Compound_17076", + "mw": 191.27 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Cl)O)Cl", + "cid": 17077, + "name": "Compound_17077", + "mw": 177.03 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Br)O)Br", + "cid": 17078, + "name": "Compound_17078", + "mw": 265.93 + }, + { + "smiles": "C(CCC#N)CCN", + "cid": 17079, + "name": "Compound_17079", + "mw": 112.18 + }, + { + "smiles": "CCCCCC(=O)SC(C)CC", + "cid": 17080, + "name": "Compound_17080", + "mw": 188.34 + }, + { + "smiles": "CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC", + "cid": 17081, + "name": "Compound_17081", + "mw": 482.79 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCC", + "cid": 17082, + "name": "Compound_17082", + "mw": 502.78 + }, + { + "smiles": "C(CCCCCN)CCCCC(=O)O", + "cid": 17083, + "name": "Compound_17083", + "mw": 201.31 + }, + { + "smiles": "CCN(CC)C(=O)C1=C(ON=C1C)C", + "cid": 17084, + "name": "Compound_17084", + "mw": 196.25 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 17085, + "name": "Compound_17085", + "mw": 354.62 + }, + { + "smiles": "COC1=CC=CC2=C1NC=C2CC[NH3+].[Cl-]", + "cid": 17086, + "name": "Compound_17086", + "mw": 226.71 + }, + { + "smiles": "COC1=CC=CC2=C1NC=C2CCN", + "cid": 17087, + "name": "Compound_17087", + "mw": 190.25 + }, + { + "smiles": "CN1C=NC2=CC=CC=C2C1=O", + "cid": 17088, + "name": "Compound_17088", + "mw": 160.18 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OC", + "cid": 17089, + "name": "Compound_17089", + "mw": 214.65 + }, + { + "smiles": "CC(CCC=C(C)C)C=C", + "cid": 17090, + "name": "Compound_17090", + "mw": 138.25 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N=C1)C", + "cid": 17091, + "name": "Compound_17091", + "mw": 157.22 + }, + { + "smiles": "CCCCCCCCCCCC#N", + "cid": 17092, + "name": "Compound_17092", + "mw": 181.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O", + "cid": 17093, + "name": "Compound_17093", + "mw": 508.53 + }, + { + "smiles": "C1=C(C(=C(C(=C1Br)O)Br)O)Br", + "cid": 17094, + "name": "Compound_17094", + "mw": 346.8 + }, + { + "smiles": "CCCCCCCCCCCC=C", + "cid": 17095, + "name": "Compound_17095", + "mw": 182.35 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N=C1C)C", + "cid": 17096, + "name": "Compound_17096", + "mw": 171.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl", + "cid": 17097, + "name": "Compound_17097", + "mw": 291.99 + }, + { + "smiles": "CCCN(C1=CC=CC=C1)C(=O)C", + "cid": 17098, + "name": "Compound_17098", + "mw": 177.25 + }, + { + "smiles": "CC(C)C1=CC=CC=C1C(=O)O", + "cid": 17099, + "name": "Compound_17099", + "mw": 164.2 + }, + { + "smiles": "CC1=CCC(CC1)C(C)(C)O", + "cid": 17100, + "name": "Compound_17100", + "mw": 154.25 + }, + { + "smiles": "CN(C)C1=C(C=C(C=C1)N=NC2=CC=CC=C2)OC", + "cid": 17101, + "name": "Compound_17101", + "mw": 255.32 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)O", + "cid": 17102, + "name": "Compound_17102", + "mw": 251.29 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)C(C)C)OC(=O)N2CCCCC2.[Cl-]", + "cid": 17103, + "name": "Compound_17103", + "mw": 354.92 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C(=C(N2)O)N=N", + "cid": 17105, + "name": "Compound_17105", + "mw": 240.06 + }, + { + "smiles": "C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O", + "cid": 17106, + "name": "Compound_17106", + "mw": 164.16 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl", + "cid": 17107, + "name": "Compound_17107", + "mw": 290.92 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3", + "cid": 17109, + "name": "Compound_17109", + "mw": 234.31 + }, + { + "smiles": "CCCCCCCCCCCCN=C(N)N.CC(=O)O", + "cid": 17110, + "name": "Compound_17110", + "mw": 287.45 + }, + { + "smiles": "CN(C)CCOC(=O)C=C", + "cid": 17111, + "name": "Compound_17111", + "mw": 143.19 + }, + { + "smiles": "C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O", + "cid": 17112, + "name": "Compound_17112", + "mw": 263.08 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2", + "cid": 17113, + "name": "Compound_17113", + "mw": 225.25 + }, + { + "smiles": "CCCC(=O)O.C1=CC=C(C=C1)[Hg]", + "cid": 17114, + "name": "Compound_17114", + "mw": 365.8 + }, + { + "smiles": "CCC[Hg]Cl", + "cid": 17115, + "name": "Compound_17115", + "mw": 279.13 + }, + { + "smiles": "CC[Hg].CC[Hg].OP(=O)(O)O", + "cid": 17116, + "name": "Compound_17116", + "mw": 557.3 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=NC=CC=N2)O.Cl", + "cid": 17118, + "name": "Compound_17118", + "mw": 251.72 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=NC=CC=N2)O", + "cid": 17119, + "name": "Compound_17119", + "mw": 215.26 + }, + { + "smiles": "C1CC=CC(C1)Cl", + "cid": 17120, + "name": "Compound_17120", + "mw": 116.59 + }, + { + "smiles": "CCCCCC(C=C)OC(=O)C", + "cid": 17121, + "name": "Compound_17121", + "mw": 170.25 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)C4=NC5=CC=CC=C5O4", + "cid": 17122, + "name": "Compound_17122", + "mw": 312.33 + }, + { + "smiles": "CC1=CC=CC=C1OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 17123, + "name": "Compound_17123", + "mw": 229.24 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(=O)O)Cl", + "cid": 17124, + "name": "Compound_17124", + "mw": 170.59 + }, + { + "smiles": "C=CC1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 17125, + "name": "Compound_17125", + "mw": 204.27 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)Cl)Cl", + "cid": 17126, + "name": "Compound_17126", + "mw": 239.1 + }, + { + "smiles": "CC(C)(C1=CC=C(C=C1)[O-])C2=CC=C(C=C2)[O-].[Na+].[Na+]", + "cid": 17127, + "name": "Compound_17127", + "mw": 272.25 + }, + { + "smiles": "CN(C)C(=S)S[As](C)SC(=S)N(C)C", + "cid": 17128, + "name": "Compound_17128", + "mw": 330.4 + }, + { + "smiles": "CCC(C)COC(=O)C(C)CC", + "cid": 17129, + "name": "Compound_17129", + "mw": 172.27 + }, + { + "smiles": "CC1=CC2=CC=CC=C2OC1=O", + "cid": 17130, + "name": "Compound_17130", + "mw": 160.17 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC(=O)O2", + "cid": 17131, + "name": "Compound_17131", + "mw": 160.17 + }, + { + "smiles": "CCCCCCC1=CC=C(C=C1)O", + "cid": 17132, + "name": "Compound_17132", + "mw": 178.28 + }, + { + "smiles": "COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N", + "cid": 17134, + "name": "Compound_17134", + "mw": 310.34 + }, + { + "smiles": "CC(=O)OC1CC2CC(CC(C1)[NH+]2C)C3=CC=CC=C3.[Cl-]", + "cid": 17135, + "name": "Compound_17135", + "mw": 309.84 + }, + { + "smiles": "CC(=O)OC1CC2CC(CC(C1)N2C)C3=CC=CC=C3", + "cid": 17136, + "name": "Compound_17136", + "mw": 273.38 + }, + { + "smiles": "C1CC2CC(CC(C1)[NH+]2CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 17137, + "name": "Compound_17137", + "mw": 327.9 + }, + { + "smiles": "C1CC2CC(CC(C1)N2CC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 17138, + "name": "Compound_17138", + "mw": 291.44 + }, + { + "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.[Cl-].[Cl-]", + "cid": 17139, + "name": "Compound_17139", + "mw": 448.41 + }, + { + "smiles": "CC#CN", + "cid": 17140, + "name": "Compound_17140", + "mw": 55.08 + }, + { + "smiles": "CC1(CCC(CC1)C(C)(C)O)O.O", + "cid": 17141, + "name": "Compound_17141", + "mw": 190.28 + }, + { + "smiles": "C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4", + "cid": 17142, + "name": "Compound_17142", + "mw": 297.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2", + "cid": 17143, + "name": "Compound_17143", + "mw": 284.31 + }, + { + "smiles": "CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Zn+2]", + "cid": 17144, + "name": "Compound_17144", + "mw": 464.02 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N=C[NH+](C)C.[Cl-].[Cl-]", + "cid": 17145, + "name": "Compound_17145", + "mw": 364.32 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=CN(C)C", + "cid": 17146, + "name": "Compound_17146", + "mw": 291.4 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCO)CCO", + "cid": 17147, + "name": "Compound_17147", + "mw": 285.35 + }, + { + "smiles": "CC1CCCC1C", + "cid": 17148, + "name": "Compound_17148", + "mw": 98.19 + }, + { + "smiles": "CC1CCC(C1)C", + "cid": 17149, + "name": "Compound_17149", + "mw": 98.19 + }, + { + "smiles": "C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C=O)O)C)O", + "cid": 17150, + "name": "Compound_17150", + "mw": 344.45 + }, + { + "smiles": "CC(=C)C(=O)OCC1CCCO1", + "cid": 17151, + "name": "Compound_17151", + "mw": 170.21 + }, + { + "smiles": "CCCCCCCCCCOCCCCCCCCCC", + "cid": 17152, + "name": "Compound_17152", + "mw": 298.56 + }, + { + "smiles": "C1=C(C=NC=C1Cl)Cl", + "cid": 17153, + "name": "Compound_17153", + "mw": 147.99 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)C(=O)O", + "cid": 17154, + "name": "Compound_17154", + "mw": 171.58 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=NN2", + "cid": 17155, + "name": "Compound_17155", + "mw": 144.18 + }, + { + "smiles": "CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", + "cid": 17156, + "name": "Compound_17156", + "mw": 320.3 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)C(=O)[O-]", + "cid": 17157, + "name": "Compound_17157", + "mw": 137.14 + }, + { + "smiles": "COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC", + "cid": 17159, + "name": "Compound_17159", + "mw": 252.22 + }, + { + "smiles": "COC1=CC(=C(C=C1O)Cl)Cl", + "cid": 17160, + "name": "Compound_17160", + "mw": 193.03 + }, + { + "smiles": "CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C", + "cid": 17161, + "name": "Compound_17161", + "mw": 220.31 + }, + { + "smiles": "CCCCC(CC)COCC1CO1", + "cid": 17162, + "name": "Compound_17162", + "mw": 186.29 + }, + { + "smiles": "CCCCCCCCCCCCOCC1CO1", + "cid": 17163, + "name": "Compound_17163", + "mw": 242.4 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCCCC(=O)OC", + "cid": 17164, + "name": "Compound_17164", + "mw": 322.53 + }, + { + "smiles": "C1COC(=O)OC1Cl", + "cid": 17165, + "name": "Compound_17165", + "mw": 136.53 + }, + { + "smiles": "CCCCCCC=CC=O", + "cid": 17166, + "name": "Compound_17166", + "mw": 140.23 + }, + { + "smiles": "CCCCC=CC=O", + "cid": 17167, + "name": "Compound_17167", + "mw": 112.17 + }, + { + "smiles": "COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl", + "cid": 17168, + "name": "Compound_17168", + "mw": 297.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2(C(=O)O)O)C=C(C=C3)Cl", + "cid": 17169, + "name": "Compound_17169", + "mw": 260.68 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl", + "cid": 17170, + "name": "Compound_17170", + "mw": 303.84 + }, + { + "smiles": "CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]", + "cid": 17171, + "name": "Compound_17171", + "mw": 274.75 + }, + { + "smiles": "CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2", + "cid": 17172, + "name": "Compound_17172", + "mw": 238.29 + }, + { + "smiles": "CC(=O)N1C=CN=C1", + "cid": 17174, + "name": "Compound_17174", + "mw": 110.12 + }, + { + "smiles": "C(CCCl)CC(Cl)(Cl)Cl", + "cid": 17175, + "name": "Compound_17175", + "mw": 209.93 + }, + { + "smiles": "B(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC", + "cid": 17176, + "name": "Compound_17176", + "mw": 398.48 + }, + { + "smiles": "B(OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC", + "cid": 17177, + "name": "Compound_17177", + "mw": 398.48 + }, + { + "smiles": "B(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)OCCCCCCCCCCCC", + "cid": 17178, + "name": "Compound_17178", + "mw": 566.81 + }, + { + "smiles": "B(OCC1=CC=CC=C1)(OCC2=CC=CC=C2)OCC3=CC=CC=C3", + "cid": 17179, + "name": "Compound_17179", + "mw": 332.21 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)N", + "cid": 17180, + "name": 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"CNC1=C2C(=C(C=C1)NC)C(=O)C3=CC=CC=C3C2=O", + "cid": 17189, + "name": "Compound_17189", + "mw": 266.3 + }, + { + "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N", + "cid": 17190, + "name": "Compound_17190", + "mw": 268.28 + }, + { + "smiles": "CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O", + "cid": 17191, + "name": "Compound_17191", + "mw": 296.33 + }, + { + "smiles": "C[NH+](CCCl)CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 17192, + "name": "Compound_17192", + "mw": 385.16 + }, + { + "smiles": "C1CC2(CCC1(CC2)C[NH2+]CC3=CC=CC=C3C(F)(F)F)C[NH2+]CC4=CC=CC=C4C(F)(F)F.[Cl-].[Cl-]", + "cid": 17193, + "name": "Compound_17193", + "mw": 557.45 + }, + { + "smiles": "C1CC2(CCC1(CC2)CNCC3=CC=CC=C3C(F)(F)F)CNCC4=CC=CC=C4C(F)(F)F", + "cid": 17194, + "name": "Compound_17194", + "mw": 484.53 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CC23CCC(CC2)(CC3)C[NH2+]C4CCCCC4.[Cl-].[Cl-]", + "cid": 17195, + "name": "Compound_17195", + "mw": 405.5 + }, + { + "smiles": "C1CCC(CC1)NCC23CCC(CC2)(CC3)CNC4CCCCC4", + "cid": 17196, + "name": "Compound_17196", + "mw": 332.58 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]", + "cid": 17197, + "name": "Compound_17197", + "mw": 480.67 + }, + { + "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)O)OC", + "cid": 17198, + "name": "Compound_17198", + "mw": 196.2 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C.[I-]", + "cid": 17199, + "name": "Compound_17199", + "mw": 353.21 + }, + { + "smiles": "C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N", + "cid": 17201, + "name": "Compound_17201", + "mw": 292.34 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)O", + "cid": 17202, + "name": "Compound_17202", + "mw": 205.3 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)O)OC)O", + "cid": 17203, + "name": "Compound_17203", + "mw": 168.19 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 17204, + "name": "Compound_17204", + "mw": 253.35 + }, + { + "smiles": "C(=C(C(Cl)(Cl)Cl)Cl)(C(Cl)(Cl)Cl)Cl", + "cid": 17205, + "name": "Compound_17205", + "mw": 331.67 + }, + { + "smiles": "COC(=O)C[N+](=O)[O-]", + "cid": 17206, + "name": "Compound_17206", + "mw": 119.08 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[N+](=O)([O-])[O-]", + "cid": 17207, + "name": "Compound_17207", + "mw": 254.33 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C", + "cid": 17209, + "name": "Compound_17209", + "mw": 286.42 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O", + "cid": 17210, + "name": "Compound_17210", + "mw": 262.29 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)Cl)N", + "cid": 17211, + "name": "Compound_17211", + "mw": 171.58 + }, + { + "smiles": "CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)C(C)(C)C", + "cid": 17212, + "name": "Compound_17212", + "mw": 296.28 + }, + { + "smiles": "CC12CCC3C(C1CCC2OC4=CCCC4)CCC5=CC(=O)C=CC35C", + "cid": 17214, + "name": "Compound_17214", + "mw": 352.52 + }, + { + "smiles": "CO[SiH](OC)OC", + "cid": 17215, + "name": "Compound_17215", + "mw": 122.2 + }, + { + "smiles": "C=CCC1=CC=CC2=CC=CC=C21", + "cid": 17217, + "name": "Compound_17217", + "mw": 168.24 + }, + { + "smiles": "CCCCCCCCCCCCCCC(C)CO", + "cid": 17218, + "name": "Compound_17218", + "mw": 256.47 + }, + { + "smiles": "CCCC(C)CCCCCCCCCCCCC(=O)OC", + "cid": 17219, + "name": "Compound_17219", + "mw": 298.51 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCOCC1)CCN=C=NC2CCCCC2", + "cid": 17220, + "name": "Compound_17220", + "mw": 423.58 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 17222, + "name": "Compound_17222", + "mw": 227.22 + }, + { + "smiles": "C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)S(=O)(=O)O", + "cid": 17224, + "name": "Compound_17224", + "mw": 277.31 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 17225, + "name": "Compound_17225", + "mw": 270.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Cl", + "cid": 17226, + "name": "Compound_17226", + "mw": 259.74 + }, + 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"smiles": "CCOP(=O)(OCC)SCCS(=O)(=O)CC", + "cid": 17239, + "name": "Compound_17239", + "mw": 290.34 + }, + { + "smiles": "CCOP(=O)(OCC)SCCS(=O)CC", + "cid": 17240, + "name": "Compound_17240", + "mw": 274.34 + }, + { + "smiles": "CCOP(=S)(OCC)SCCS(=O)(=O)CC", + "cid": 17241, + "name": "Compound_17241", + "mw": 306.41 + }, + { + "smiles": "CCOP(=S)(OCC)SCCS(=O)CC", + "cid": 17242, + "name": "Compound_17242", + "mw": 290.41 + }, + { + "smiles": "CCCC=CCOC(=O)C", + "cid": 17243, + "name": "Compound_17243", + "mw": 142.2 + }, + { + "smiles": "CCC(=O)C=CC", + "cid": 17244, + "name": "Compound_17244", + "mw": 98.14 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCO", + "cid": 17245, + "name": "Compound_17245", + "mw": 470.65 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 17247, + "name": "Compound_17247", + "mw": 246.56 + }, + { + "smiles": "CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]", + "cid": 17248, + "name": "Compound_17248", + "mw": 425.48 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)O.[I-]", + "cid": 17250, + "name": "Compound_17250", + "mw": 279.12 + }, + { + "smiles": "C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O", + "cid": 17251, + "name": "Compound_17251", + "mw": 433.1 + }, + { + "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=CC4=CC=CC=C14)F", + "cid": 17252, + "name": "Compound_17252", + "mw": 260.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O", + "cid": 17253, + "name": "Compound_17253", + "mw": 258.28 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2", + "cid": 17254, + "name": "Compound_17254", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=CC4=CC=CC=C4C=C32", + "cid": 17255, + "name": "Compound_17255", + "mw": 242.32 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=CC4=CC=CC=C4C=C32", + "cid": 17256, + "name": "Compound_17256", + "mw": 242.32 + }, + { + "smiles": "CCCCCCCOC(=O)C=C", + "cid": 17257, + "name": "Compound_17257", + "mw": 170.25 + }, + { + "smiles": "CCCCCCCCOC(=O)C=C", + "cid": 17258, + "name": "Compound_17258", + "mw": 184.28 + }, + { + "smiles": "CCCCCCOC(=O)C=C", + "cid": 17259, + "name": "Compound_17259", + "mw": 156.22 + }, + { + "smiles": "CCOC1=CC=C(C=C1)CC2=NC3=CC(=C(C=C3N2CC[NH+](C)C)Cl)Cl.[Cl-]", + "cid": 17260, + "name": "Compound_17260", + "mw": 428.79 + }, + { + "smiles": "CCOC1=CC=C(C=C1)CC2=NC3=CC(=C(C=C3N2CCN(C)C)Cl)Cl", + "cid": 17261, + "name": "Compound_17261", + "mw": 392.33 + }, + { + "smiles": "CC(=O)CC1=CC(=C(C=C1)O)OC", + "cid": 17262, + "name": "Compound_17262", + "mw": 180.2 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 17263, + "name": "Compound_17263", + "mw": 1055.93 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O", + "cid": 17264, + "name": "Compound_17264", + "mw": 968.0 + }, + { + "smiles": "COC1=C(C2=C(CC3C4=CC(=C(C=C4CC[NH+]3C2)OC)OC)C=C1)OC.[Cl-]", + "cid": 17265, + "name": "Compound_17265", + "mw": 391.9 + }, + { + "smiles": "CN(C)C=CC=CC=[N+](C)C.[O-]Cl(=O)(=O)=O", + "cid": 17266, + "name": "Compound_17266", + "mw": 252.7 + }, + { + "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4", + "cid": 17268, + "name": "Compound_17268", + "mw": 1265.46 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)F)O", + "cid": 17270, + "name": "Compound_17270", + "mw": 257.26 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N=O", + "cid": 17271, + "name": "Compound_17271", + "mw": 195.22 + }, + { + "smiles": "CC(=O)N(C1=CC2=CC=CC=C2C=C1)O", + "cid": 17272, + "name": "Compound_17272", + "mw": 201.22 + }, + { + "smiles": "CC(=O)O[C@@H]1CC2C3CCC4=C(C3CCC2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5", + "cid": 17273, + "name": "Compound_17273", + "mw": 476.57 + }, + { + "smiles": "C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 17275, + "name": "Compound_17275", + "mw": 301.82 + }, + { + "smiles": "CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N.Cl", + "cid": 17276, + "name": "Compound_17276", + "mw": 275.73 + }, + { + "smiles": "CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N", + "cid": 17277, + "name": "Compound_17277", + "mw": 239.27 + }, + { + "smiles": "C1C(=C(C#N)C#N)CC2=CC=CC=C21", + "cid": 17278, + "name": "Compound_17278", + "mw": 180.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C#N", + "cid": 17279, + "name": "Compound_17279", + "mw": 203.24 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=CC=CC=C1", + "cid": 17280, + "name": "Compound_17280", + "mw": 230.2 + }, + { + "smiles": "CCOP(=O)(CC)SC", + "cid": 17282, + "name": "Compound_17282", + "mw": 168.2 + }, + { + "smiles": "C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl", + "cid": 17284, + "name": "Compound_17284", + "mw": 352.81 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)Br)Br)Br", + "cid": 17285, + "name": "Compound_17285", + "mw": 432.94 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]", + "cid": 17286, + "name": "Compound_17286", + "mw": 201.56 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl", + "cid": 17287, + "name": "Compound_17287", + "mw": 201.56 + }, + { + "smiles": "C1CNC1C(=O)O", + "cid": 17288, + "name": "Compound_17288", + "mw": 101.1 + }, + { + "smiles": "CCC(C(=O)O)(Cl)Cl", + "cid": 17290, + "name": "Compound_17290", + "mw": 157.0 + }, + { + "smiles": "CC(CCO)OC", + "cid": 17291, + "name": "Compound_17291", + "mw": 104.15 + }, + { + "smiles": "CCC1C(=O)NC(=O)NC1=O", + "cid": 17292, + "name": "Compound_17292", + "mw": 156.14 + }, + { + "smiles": "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 17293, + "name": "Compound_17293", + "mw": 867.69 + }, + { + "smiles": "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 17294, + "name": "Compound_17294", + "mw": 779.77 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1[NH+]2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", + "cid": 17296, + "name": "Compound_17296", + "mw": 359.81 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", + "cid": 17297, + "name": "Compound_17297", + "mw": 323.35 + }, + { + "smiles": "CCOC(=O)N(CC1=CC=CC=C1)C2CC2", + "cid": 17298, + "name": "Compound_17298", + "mw": 219.28 + }, + { + "smiles": "CC1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 17299, + "name": "Compound_17299", + "mw": 180.25 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", + "cid": 17300, + "name": "Compound_17300", 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"CC1=CC[C@@H]2CC[C@H]3[C@@H]4CC[C@]([C@]4(CC[C@@H]3[C@]2(C1)C)C)(C)O", + "cid": 17311, + "name": "Compound_17311", + "mw": 302.5 + }, + { + "smiles": "CCCCOP(=O)(OCCCC)OC1=CC=CC=C1", + "cid": 17312, + "name": "Compound_17312", + "mw": 286.31 + }, + { + "smiles": "CCCCCCC(=O)Cl", + "cid": 17313, + "name": "Compound_17313", + "mw": 148.63 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C)C(=O)O)C", + "cid": 17314, + "name": "Compound_17314", + "mw": 164.2 + }, + { + "smiles": "CC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C", + "cid": 17315, + "name": "Compound_17315", + "mw": 406.49 + }, + { + "smiles": "CC(=C)CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", + "cid": 17316, + "name": "Compound_17316", + "mw": 328.5 + }, + { + "smiles": "CO[Si](CCCOCC1CO1)(OC)OC", + "cid": 17317, + "name": "Compound_17317", + "mw": 236.34 + }, + { + "smiles": "CC(=C)C(=O)OCCC[Si](OC)(OC)OC", + "cid": 17318, + "name": "Compound_17318", + "mw": 248.35 + }, + { + "smiles": "CCC1=C(NN(C1=O)C2CCN(CC2)C)C3=CC=CC=C3", + "cid": 17319, + "name": "Compound_17319", + "mw": 285.39 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Ca+2]", + "cid": 17320, + "name": "Compound_17320", + "mw": 431.41 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3C=C2", + "cid": 17321, + "name": "Compound_17321", + "mw": 192.26 + }, + { + "smiles": "CCCC1=NC(=CC(=N1)OC(=O)N(C)C)C", + "cid": 17325, + "name": "Compound_17325", + "mw": 223.28 + }, + { + "smiles": "C[C@@H]1CC[C@@H](C1)C", + "cid": 17326, + "name": "Compound_17326", + "mw": 98.19 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(=O)O", + "cid": 17328, + "name": "Compound_17328", + "mw": 280.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)N)N", + "cid": 17329, + "name": "Compound_17329", + "mw": 349.57 + }, + { + "smiles": "CCCCCC(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 17331, + "name": "Compound_17331", + "mw": 260.16 + }, + { + "smiles": "C(CCCN[N+](=O)[O-])CCN[N+](=O)[O-]", + "cid": 17332, + "name": "Compound_17332", + "mw": 206.2 + }, + { + "smiles": "C1CN(C(=O)N1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 17333, + "name": "Compound_17333", + "mw": 176.09 + }, + { + "smiles": "COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O", + "cid": 17334, + "name": "Compound_17334", + "mw": 274.7 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(S2)N", + "cid": 17335, + "name": "Compound_17335", + "mw": 164.23 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)O", + "cid": 17336, + "name": "Compound_17336", + "mw": 226.23 + }, + { + "smiles": "C[N+](C)(C)C.[O-]Cl(=O)(=O)=O", + "cid": 17337, + "name": "Compound_17337", + "mw": 173.6 + }, + { + "smiles": "CC[GeH](CC)CC", + "cid": 17339, + "name": "Compound_17339", + "mw": 160.8 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O", + "cid": 17341, + "name": "Compound_17341", + "mw": 394.41 + }, + { + "smiles": "COC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)OC", + "cid": 17342, + "name": "Compound_17342", + "mw": 271.53 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O", + "cid": 17343, + "name": "Compound_17343", + "mw": 261.92 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O", + "cid": 17344, + "name": "Compound_17344", + "mw": 257.5 + }, + { + "smiles": "CN(C=O)C(=O)CSP(=S)(OC)OC", + "cid": 17345, + "name": "Compound_17345", + "mw": 257.27 + }, + { + "smiles": "CC1=C2C(=CC3=CC=CC=C13)C4=CC=CC=C4C=C2F", + "cid": 17346, + "name": "Compound_17346", + "mw": 260.31 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C14", + "cid": 17347, + "name": "Compound_17347", + "mw": 242.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 17348, + "name": "Compound_17348", + "mw": 326.44 + }, + { + "smiles": "CCCCOCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 17349, + "name": "Compound_17349", + "mw": 355.64 + }, + { + "smiles": "CCCCCCCCCCCCCCOC(=O)C(=C)C", + "cid": 17351, + "name": "Compound_17351", + "mw": 282.47 + }, + { + "smiles": "CCC1CN1", + "cid": 17352, + "name": "Compound_17352", 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"Compound_17365", + "mw": 180.2 + }, + { + "smiles": "COC1=C(C=CC(=C1)C(=O)O)OC2=CC(=CC(=C2O)OC)C(=O)O", + "cid": 17366, + "name": "Compound_17366", + "mw": 334.28 + }, + { + "smiles": "C1CC(CCC1N=C=O)N=C=O", + "cid": 17367, + "name": "Compound_17367", + "mw": 166.18 + }, + { + "smiles": "CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC", + "cid": 17368, + "name": "Compound_17368", + "mw": 352.66 + }, + { + "smiles": "CN1CCCCCC1=O", + "cid": 17369, + "name": "Compound_17369", + "mw": 127.19 + }, + { + "smiles": "CCN(CC)CCC1=CNC2=C1C=CC(=C2)F.Cl", + "cid": 17370, + "name": "Compound_17370", + "mw": 270.78 + }, + { + "smiles": "CCN(CC)CCC1=CNC2=C1C=CC(=C2)F", + "cid": 17371, + "name": "Compound_17371", + "mw": 234.32 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C(Cl)(Cl)Cl", + "cid": 17373, + "name": "Compound_17373", + "mw": 238.5 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCl)Br", + "cid": 17374, + "name": "Compound_17374", + "mw": 248.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C(=C32)CO)CO", + "cid": 17375, + "name": "Compound_17375", + "mw": 288.35 + }, + { + "smiles": "C=CCC1C(=O)NC(=O)NC1=O", + "cid": 17376, + "name": "Compound_17376", + "mw": 168.15 + }, + { + "smiles": "CC(CO)C#N", + "cid": 17377, + "name": "Compound_17377", + "mw": 85.11 + }, + { + "smiles": "C(C=C(Cl)Cl)Cl", + "cid": 17378, + "name": "Compound_17378", + "mw": 145.42 + }, + { + "smiles": "CCCCOCOCCCC", + "cid": 17379, + "name": "Compound_17379", + "mw": 160.26 + }, + { + "smiles": "CCC(C)OCOC(C)CC", + "cid": 17380, + "name": "Compound_17380", + "mw": 160.26 + }, + { + "smiles": "CCC1OCCO1", + "cid": 17381, + "name": "Compound_17381", + "mw": 102.13 + }, + { + "smiles": "CC([NH+](C(C)O)C(C)O)O.C1=CC(=C(C=C1Cl)Cl)OC(=O)C[O-]", + "cid": 17382, + "name": "Compound_17382", + "mw": 370.23 + }, + { + "smiles": "CC(N(C(C)O)C(C)O)O", + "cid": 17383, + "name": "Compound_17383", + "mw": 149.19 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC(=O)CO", + "cid": 17384, + "name": "Compound_17384", + "mw": 221.04 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=NC=C2", + "cid": 17385, + "name": "Compound_17385", + "mw": 183.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCN", + "cid": 17386, + "name": "Compound_17386", + "mw": 227.44 + }, + { + "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(CCC3=O)O)C)OC(=O)C2=C", + "cid": 17387, + "name": "Compound_17387", + "mw": 264.32 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]", + "cid": 17388, + "name": "Compound_17388", + "mw": 313.57 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1=CC=CC=C1", + "cid": 17389, + "name": "Compound_17389", + "mw": 235.33 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1", + "cid": 17390, + "name": "Compound_17390", + "mw": 221.3 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)Cl)Cl", + "cid": 17391, + "name": "Compound_17391", + "mw": 366.64 + }, + { + "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 17392, + "name": "Compound_17392", + "mw": 356.51 + }, + { + "smiles": "CCN(C)CCC(C#N)C1=CC=CC2=CC=CC=C21", 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"Compound_17410", + "mw": 582.59 + }, + { + "smiles": "C1CN2CCC3=C2C(=CC=C3)C4=CC(=O)OCC41", + "cid": 17411, + "name": "Compound_17411", + "mw": 241.29 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)[N+](=O)[O-]", + "cid": 17412, + "name": "Compound_17412", + "mw": 153.14 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)O)CC2=CC(=C(C(=C2)C)O)C(=O)O", + "cid": 17413, + "name": "Compound_17413", + "mw": 316.31 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 17414, + "name": "Compound_17414", + "mw": 318.34 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)N=C(N)N", + "cid": 17415, + "name": "Compound_17415", + "mw": 192.25 + }, + { + "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-])N)N=NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17417, + "name": "Compound_17417", + "mw": 694.64 + }, + { + "smiles": "CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=CC=C(C=C5)S(=O)(=O)O", + "cid": 17418, + "name": "Compound_17418", + "mw": 650.68 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=C(C=CC(=C43)O)S(=O)(=O)[O-])N)N=NC5=C(C=CC6=C(C=CC(=C65)O)S(=O)(=O)[O-])N.[Na+].[Na+]", + "cid": 17419, + "name": "Compound_17419", + "mw": 728.68 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=C(C=CC(=C43)O)S(=O)(=O)O)N)N=NC5=C(C=CC6=C(C=CC(=C65)O)S(=O)(=O)O)N", + "cid": 17420, + "name": "Compound_17420", + "mw": 684.71 + }, + { + "smiles": "CCCC[GeH](CCCC)CCCC", + "cid": 17422, + "name": "Compound_17422", + "mw": 244.97 + }, + { + "smiles": "COP(=O)(OC)SCCSC", + "cid": 17423, + "name": "Compound_17423", + "mw": 216.26 + }, + { + "smiles": "CCOP(=S)(OCC)SCS(=O)CC", + "cid": 17424, + "name": "Compound_17424", + "mw": 276.39 + }, + { + "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)CC", + "cid": 17425, + "name": "Compound_17425", + "mw": 292.38 + }, + { + "smiles": "CCOP(=O)(OCC)SCS(=O)CC", + "cid": 17426, + "name": "Compound_17426", + "mw": 260.32 + }, + { + "smiles": "CCOP(=O)(OCC)SCS(=O)(=O)CC", + "cid": 17427, + "name": "Compound_17427", + "mw": 276.32 + }, + { + "smiles": "CCS(=O)(=O)C1=NC2=CC=CC=C2S1", + "cid": 17428, + "name": "Compound_17428", + "mw": 227.31 + }, + { + "smiles": "C1CCN(CC1)C=O", + "cid": 17429, + "name": "Compound_17429", + "mw": 113.16 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", + "cid": 17430, + "name": "Compound_17430", + "mw": 227.27 + }, + { + "smiles": "CCOC1=NC(=NS1)C(Cl)(Cl)Cl", + "cid": 17432, + "name": "Compound_17432", + "mw": 247.53 + }, + { + "smiles": "CCOC(=O)NC(C)C", + "cid": 17433, + "name": "Compound_17433", + "mw": 131.17 + }, + { + "smiles": "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC", + "cid": 17434, + "name": "Compound_17434", + "mw": 329.38 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC", + "cid": 17435, + "name": "Compound_17435", + "mw": 320.37 + }, + { + "smiles": "CCOC(=O)NC(=O)C", + "cid": 17436, + "name": "Compound_17436", + "mw": 131.13 + }, + { + "smiles": "CC[Hg]N1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 17437, + "name": "Compound_17437", + "mw": 598.49 + }, + { + "smiles": "C12C(C(=O)NC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 17438, + "name": "Compound_17438", + "mw": 369.85 + }, + { + "smiles": "C[Hg]SCC(CO)O", + "cid": 17439, + "name": "Compound_17439", + "mw": 322.78 + }, + { + "smiles": "C[Hg]C#N", + "cid": 17440, + "name": "Compound_17440", + "mw": 241.64 + }, + { + "smiles": "CC1=CC=CC=C1CCN[NH3+].OS(=O)(=O)[O-]", + "cid": 17441, + "name": "Compound_17441", + "mw": 248.3 + }, + { + "smiles": "CC1=CC=CC=C1CCNN", + "cid": 17442, + "name": "Compound_17442", + "mw": 150.22 + }, + { + "smiles": "COC1=CC=CC=C1CCN[NH3+].OS(=O)(=O)[O-]", + "cid": 17443, + "name": "Compound_17443", + "mw": 264.3 + }, + { + "smiles": "COC1=CC=CC=C1CCNN", + "cid": 17444, + "name": "Compound_17444", + "mw": 166.22 + }, + { + "smiles": "CC1=CC=CC=C1OCCN[NH3+].OS(=O)(=O)[O-]", + "cid": 17445, + "name": "Compound_17445", + "mw": 264.3 + }, 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"mw": 334.36 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C4=CC=CC=C4C=C3", + "cid": 17454, + "name": "Compound_17454", + "mw": 242.32 + }, + { + "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)F)C)F", + "cid": 17455, + "name": "Compound_17455", + "mw": 394.46 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl.[Cl-]", + "cid": 17456, + "name": "Compound_17456", + "mw": 397.37 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl", + "cid": 17457, + "name": "Compound_17457", + "mw": 360.91 + }, + { + "smiles": "CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(=O)(=O)C", + "cid": 17458, + "name": "Compound_17458", + "mw": 386.45 + }, + { + "smiles": "C1=CC(=CC=C1C=CC=CC=O)[N+](=O)[O-]", + "cid": 17459, + "name": "Compound_17459", + "mw": 203.2 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]", + "cid": 17460, + "name": "Compound_17460", + "mw": 992.82 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 17461, + "name": "Compound_17461", + "mw": 904.89 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17462, + "name": "Compound_17462", + "mw": 675.61 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O", + "cid": 17463, + "name": "Compound_17463", + "mw": 631.65 + }, + { + "smiles": "C1CC(CC=C1)COC(=O)C2CCC=CC2", + "cid": 17465, + "name": "Compound_17465", + "mw": 220.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]", + "cid": 17466, + "name": "Compound_17466", + "mw": 604.48 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 17467, + "name": "Compound_17467", + "mw": 538.54 + }, + { + "smiles": "C(C(CCl)O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 17468, + "name": "Compound_17468", + "mw": 200.53 + }, + { + "smiles": "C1COC(O1)C(Cl)Cl", + "cid": 17469, + "name": "Compound_17469", + "mw": 157.0 + }, + { + "smiles": "CC1CC(C2=CC=CC=C12)(C)C", + "cid": 17470, + "name": "Compound_17470", + "mw": 160.26 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C", + "cid": 17471, + "name": "Compound_17471", + "mw": 254.28 + }, + { + "smiles": "C(COCCOCCOCCOCCOCCO)O", + "cid": 17472, + "name": "Compound_17472", + "mw": 282.33 + }, + { + "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O", + "cid": 17473, + "name": "Compound_17473", + "mw": 580.29 + }, + { + "smiles": "C1=CC(=CC=C1NC=O)Br", + "cid": 17474, + "name": "Compound_17474", + "mw": 200.03 + }, + { + "smiles": "C1=CC(=CC=C1NC=O)Cl", + "cid": 17475, + "name": "Compound_17475", + "mw": 155.58 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 17477, + "name": "Compound_17477", + "mw": 1127.71 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", + "cid": 17478, + "name": "Compound_17478", + "mw": 1183.73 + }, + { + "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 17479, + "name": "Compound_17479", + "mw": 283.37 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 17480, + "name": "Compound_17480", + "mw": 310.44 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC2=CC=CC=C21", + "cid": 17481, + "name": "Compound_17481", + "mw": 215.25 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", + "cid": 17482, + "name": "Compound_17482", + "mw": 415.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", + "cid": 17483, + "name": "Compound_17483", + "mw": 379.46 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1N2C(=NC3=CC=CC=C3C2=O)C)C.[Cl-]", + "cid": 17484, + "name": "Compound_17484", + "mw": 429.95 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1N2C(=NC3=CC=CC=C3C2=O)C)C", + "cid": 17485, + "name": "Compound_17485", + "mw": 393.49 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)C)N2C(=NC3=CC=CC=C3C2=O)C.[Cl-]", + "cid": 17486, + "name": "Compound_17486", + "mw": 429.95 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)C)N2C(=NC3=CC=CC=C3C2=O)C", + "cid": 17487, + "name": "Compound_17487", + "mw": 393.49 + }, + { + "smiles": "C(CCl)[NH+](CCCl)CC(=O)O.[Cl-]", + "cid": 17488, + "name": "Compound_17488", + "mw": 236.53 + }, + { + "smiles": "C(CCl)N(CCCl)CC(=O)O", + "cid": 17489, + "name": "Compound_17489", + "mw": 200.06 + }, + { + "smiles": "C(CNC(=O)CCl)NC(=O)CCl", + "cid": 17490, + "name": "Compound_17490", + "mw": 213.06 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)Cl", + "cid": 17491, + "name": "Compound_17491", + "mw": 185.61 + }, + { + "smiles": "CCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCC", + "cid": 17492, + "name": "Compound_17492", + "mw": 416.61 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)Cl", + "cid": 17493, + "name": "Compound_17493", + "mw": 154.64 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)Cl)Cl", + "cid": 17494, + "name": "Compound_17494", + "mw": 204.06 + }, + { + "smiles": "CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl", + "cid": 17495, + "name": "Compound_17495", + "mw": 234.08 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)Cl", + "cid": 17496, + "name": "Compound_17496", + "mw": 199.64 + }, + { + "smiles": "C=CC1=CCCCC1", + "cid": 17497, + "name": "Compound_17497", + "mw": 108.18 + }, + { + "smiles": "B(C1=CC=CC=C1)(C2=CC=CC=C2)O", + "cid": 17498, + "name": "Compound_17498", + "mw": 182.03 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C", + "cid": 17499, + "name": "Compound_17499", + "mw": 193.2 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)O", + "cid": 17501, + "name": "Compound_17501", + "mw": 278.29 + }, + { + "smiles": "CC1=C2C=CC=NC2=C(C=C1)C", + "cid": 17502, + "name": "Compound_17502", + "mw": 157.22 + }, + { + "smiles": "CCCCCC(C(=O)O)Br", + "cid": 17503, + "name": "Compound_17503", + "mw": 209.08 + }, + { + "smiles": "CCNCC.C1=CC(=C(C=C1O)S(=O)(=O)O)O", + "cid": 17506, + "name": "Compound_17506", + "mw": 263.31 + }, + { + "smiles": "C1=CC(=C(C=C1O)S(=O)(=O)O)O", + "cid": 17507, + "name": "Compound_17507", + "mw": 190.18 + }, + { + "smiles": "CCN(CCOS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 17509, + "name": "Compound_17509", + "mw": 651.31 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)(CCCN4CCOCC4)O", + "cid": 17510, + "name": "Compound_17510", + "mw": 337.46 + }, + { + "smiles": "CC(CC1(C2=CC=CC=C2CCC3=CC=CC=C31)O)CN(C)C", + "cid": 17511, + "name": "Compound_17511", + "mw": 309.45 + }, + { + "smiles": "C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N", + "cid": 17513, + "name": "Compound_17513", + "mw": 258.23 + }, + { + "smiles": "CCNC1=NC(=O)NC(=O)N1", + "cid": 17514, + "name": "Compound_17514", + "mw": 156.15 + }, + { + "smiles": "CCN(CC)C1=CC(=CC=C1)OC(=O)NC", + "cid": 17515, + "name": "Compound_17515", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C(C)C", + "cid": 17516, + "name": "Compound_17516", + "mw": 207.27 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", + "cid": 17517, + "name": "Compound_17517", + "mw": 193.25 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 17518, + "name": "Compound_17518", + "mw": 316.44 + }, + { + "smiles": "CCOP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 17519, + "name": "Compound_17519", + "mw": 335.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)NS2", + "cid": 17520, + "name": "Compound_17520", + "mw": 151.19 + }, + { + "smiles": "CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC", + "cid": 17521, + "name": "Compound_17521", + "mw": 241.31 + }, + { + "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)C#N", + "cid": 17522, + "name": "Compound_17522", + "mw": 243.22 + }, + { + "smiles": "CCCCCCOC(=O)CCC", + "cid": 17525, + "name": "Compound_17525", + "mw": 172.27 + }, + { + "smiles": "CC(C)OP(=O)(OC(C)C)SCC[N+](C)(C)C.[I-]", + "cid": 17526, + "name": "Compound_17526", + "mw": 411.29 + }, + { + "smiles": "CC(C)OP(=O)(OCC[N+](C)(C)C)OC(C)C.[I-]", + "cid": 17528, + "name": "Compound_17528", + "mw": 395.22 + }, + { + "smiles": "CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1", + "cid": 17531, + "name": "Compound_17531", + "mw": 345.39 + }, + { + "smiles": "C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl", + "cid": 17532, + "name": "Compound_17532", + "mw": 285.6 + }, + { + "smiles": "C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl", + "cid": 17533, + "name": "Compound_17533", + "mw": 267.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N", + "cid": 17534, + "name": "Compound_17534", + "mw": 243.31 + }, + { + "smiles": "CC(CC1=CC(=C(C=C1)Cl)Cl)N", + "cid": 17535, + "name": "Compound_17535", + "mw": 204.1 + }, + { + "smiles": "CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O", + "cid": 17536, + "name": "Compound_17536", + "mw": 304.3 + }, + { + "smiles": "CCCCN(CCCC)CC(=O)OCC", + "cid": 17537, + "name": "Compound_17537", + "mw": 215.34 + }, + { + "smiles": "CCOC(=O)CN(CC(C)C)CC(C)C", + "cid": 17538, + "name": "Compound_17538", + "mw": 215.34 + }, + { + "smiles": "CCCCCCN(CCCCCC)CC(=O)OCC", + "cid": 17539, + "name": "Compound_17539", + "mw": 271.44 + }, + { + "smiles": "CCOC(=O)CN(C1CCCCC1)C2CCCCC2", + "cid": 17540, + "name": "Compound_17540", + "mw": 267.41 + }, + { + "smiles": "CCOC(=O)CN(CC=C)CC=C", + "cid": 17541, + "name": "Compound_17541", + "mw": 183.25 + }, + { + "smiles": "CCCN(CCC)CC(=O)NN", + "cid": 17542, + "name": "Compound_17542", + "mw": 173.26 + }, + { + "smiles": "CC(C)N(CC(=O)NN)C(C)C", + "cid": 17543, + "name": "Compound_17543", + "mw": 173.26 + }, + { + "smiles": "CCCCN(CCCC)CC(=O)NN", + "cid": 17544, + "name": "Compound_17544", + "mw": 201.31 + }, + { + "smiles": "CC(C)CN(CC(C)C)CC(=O)NN", + "cid": 17545, + "name": "Compound_17545", + "mw": 201.31 + }, + { + "smiles": "CCCCCN(CCCCC)CC(=O)NN", + "cid": 17546, + "name": "Compound_17546", + "mw": 229.37 + }, + { + "smiles": "CC(C)CCN(CCC(C)C)CC(=O)NN", + "cid": 17547, + "name": "Compound_17547", + "mw": 229.37 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-]", + "cid": 17549, + "name": "Compound_17549", + "mw": 224.17 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)O", + "cid": 17550, + "name": "Compound_17550", + "mw": 262.31 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O", + "cid": 17553, + "name": "Compound_17553", + "mw": 323.04 + }, + { + "smiles": "C(=C(Cl)Cl)C=O", + "cid": 17554, + "name": "Compound_17554", + "mw": 124.95 + }, + { + "smiles": "CCCCC(=O)C(Cl)Cl", + "cid": 17555, + "name": "Compound_17555", + "mw": 169.05 + }, + { + "smiles": "CCC(=O)C(CC)(Cl)Cl", + "cid": 17556, + "name": "Compound_17556", + "mw": 169.05 + }, + { + "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CC[NH+]2C1)OC)OC)CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC.[Br-].[Br-]", + "cid": 17557, + "name": "Compound_17557", + "mw": 640.46 + }, + { + "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CCN4)OC)OC", + "cid": 17558, + "name": "Compound_17558", + "mw": 478.63 + }, + { + "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]", + "cid": 17559, + "name": "Compound_17559", + "mw": 782.96 + }, + { + "smiles": "C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 17561, + "name": "Compound_17561", + "mw": 252.27 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCl)NC(=O)CCl", + "cid": 17562, + "name": "Compound_17562", + "mw": 261.11 + }, + { + "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C", + "cid": 17563, + "name": "Compound_17563", + "mw": 179.22 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC(=C1)OC(=O)NC)C(C)(C)C", + "cid": 17564, + "name": "Compound_17564", + "mw": 263.38 + }, + { + "smiles": "CCCCCCCNN", + "cid": 17565, + "name": "Compound_17565", + "mw": 130.23 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O", + "cid": 17566, + "name": "Compound_17566", + "mw": 488.48 + }, + { + "smiles": "CC(C)C=N", + "cid": 17567, + "name": "Compound_17567", + "mw": 71.12 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)C", + "cid": 17568, + "name": "Compound_17568", + "mw": 309.54 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)O", + "cid": 17569, + "name": "Compound_17569", + "mw": 306.45 + }, + { + "smiles": "C1=CC(=CC=C1O)SC2=CC=C(C=C2)O", + "cid": 17570, + "name": "Compound_17570", + "mw": 218.28 + }, + { + "smiles": "CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 17571, + "name": "Compound_17571", + "mw": 309.28 + }, + { + "smiles": "CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]", + "cid": 17572, + "name": "Compound_17572", + "mw": 271.97 + }, + { + "smiles": "CC(=O)N(C)C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", + "cid": 17574, + "name": "Compound_17574", + "mw": 465.49 + }, + { + "smiles": "COC(=S)S", + "cid": 17576, + "name": "Compound_17576", + "mw": 108.19 + }, + { + "smiles": "COC1=CC(=C(C(=C1O)Cl)Cl)Cl", + "cid": 17577, + "name": "Compound_17577", + "mw": 227.47 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC=CC=C2", + "cid": 17578, + "name": "Compound_17578", + "mw": 282.43 + }, + { + "smiles": "CCOP(=S)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", + "cid": 17579, + "name": "Compound_17579", + "mw": 365.35 + }, + { + "smiles": "CCOC1=NN(C(=O)S1)CSP(=S)(OC)OC", + "cid": 17580, + "name": "Compound_17580", + "mw": 316.37 + }, + { + "smiles": "COC1=CC(=C(C=C1Cl)OC)Cl", + "cid": 17581, + "name": "Compound_17581", + "mw": 207.06 + }, + { + "smiles": "COC1=C(C(=C(C=C1)Cl)OC)OC", + "cid": 17582, + "name": "Compound_17582", + "mw": 202.64 + }, + { + "smiles": "CCN(CC)C(=O)C=C", + "cid": 17583, + "name": "Compound_17583", + "mw": 127.19 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 17584, + "name": "Compound_17584", + "mw": 271.44 + }, + { + "smiles": "CC(=O)SCCCCCCSC(=O)C", + "cid": 17585, + "name": "Compound_17585", + "mw": 234.39 + }, + { + "smiles": "CCC(C)OCC", + "cid": 17586, + "name": "Compound_17586", + "mw": 102.18 + }, + { + "smiles": "CN(C)C(=O)C=C", + "cid": 17587, + "name": "Compound_17587", + "mw": 99.13 + }, + { + "smiles": "CC(=O)C=[N+]=[N-]", + "cid": 17589, + "name": "Compound_17589", + "mw": 84.08 + }, + { + "smiles": "CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", + "cid": 17591, + "name": "Compound_17591", + "mw": 254.33 + }, + { + "smiles": "CC1=CC(=CC(=C1C)C)OC(=O)NC", + "cid": 17592, + "name": "Compound_17592", + "mw": 193.25 + }, + { + "smiles": "CC1=C(C(=CC=C1)N)N", + "cid": 17593, + "name": "Compound_17593", + "mw": 122.17 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)N", + "cid": 17594, + "name": "Compound_17594", + "mw": 242.28 + }, + { + "smiles": "CCN1CCCC1=O", + "cid": 17595, + "name": "Compound_17595", + "mw": 113.16 + }, + { + "smiles": "C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 17596, + "name": "Compound_17596", + "mw": 296.16 + }, + { + "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1F)CC2=CC=CC=C2F.[I-].[I-]", + "cid": 17597, + "name": "Compound_17597", + "mw": 758.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)N", + "cid": 17599, + "name": "Compound_17599", + "mw": 217.27 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CC=C4C3(C=CC(C4)O)C)C)O", + "cid": 17600, + "name": "Compound_17600", + "mw": 302.46 + }, + { + "smiles": "CCCS(=O)(=O)OC", + "cid": 17602, + "name": "Compound_17602", + "mw": 138.19 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)C", + "cid": 17603, + "name": "Compound_17603", + "mw": 228.68 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)Cl", + "cid": 17604, + "name": "Compound_17604", + "mw": 188.62 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)Br", + "cid": 17605, + "name": "Compound_17605", + "mw": 233.07 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)F", + "cid": 17606, + "name": "Compound_17606", + "mw": 172.16 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C#N)C#N", + "cid": 17608, + "name": "Compound_17608", + "mw": 154.17 + }, + { + "smiles": "CS(=O)(=O)C(=CCl)Cl", + "cid": 17609, + "name": "Compound_17609", + "mw": 175.04 + }, + { + "smiles": "C[C@@H]1CC2(C3C(CCC2=CC1=O)C4CCC(C4(CC3=O)C)C(=O)C)C", + "cid": 17610, + "name": "Compound_17610", + "mw": 342.48 + }, + { + "smiles": "CCOP(=S)(C)OC1=CC=C(C=C1)SC", + "cid": 17612, + "name": "Compound_17612", + "mw": 262.34 + }, + { 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"Compound_17625", + "mw": 142.18 + }, + { + "smiles": "C1=CC(=CC=C1C#N)N=C=S", + "cid": 17626, + "name": "Compound_17626", + "mw": 160.2 + }, + { + "smiles": "CCCC(C)C1=CC=CC=C1", + "cid": 17627, + "name": "Compound_17627", + "mw": 148.25 + }, + { + "smiles": "CCCCCCCCCCC(C)C1=CC=CC=C1", + "cid": 17628, + "name": "Compound_17628", + "mw": 246.44 + }, + { + "smiles": "CCCCCCC(CCCCC)C1=CC=CC=C1", + "cid": 17629, + "name": "Compound_17629", + "mw": 246.44 + }, + { + "smiles": "CCCCCCCC(CCCC)C1=CC=CC=C1", + "cid": 17630, + "name": "Compound_17630", + "mw": 246.44 + }, + { + "smiles": "CCCCCCCCC(CCC)C1=CC=CC=C1", + "cid": 17631, + "name": "Compound_17631", + "mw": 246.44 + }, + { + "smiles": "CCCOC(=S)S", + "cid": 17633, + "name": "Compound_17633", + "mw": 136.24 + }, + { + "smiles": "CCCCCOC(=S)S", + "cid": 17635, + "name": "Compound_17635", + "mw": 164.3 + }, + { + "smiles": "CCCCCCOC(=S)S", + "cid": 17637, + "name": "Compound_17637", + "mw": 178.32 + }, + { + "smiles": "C1CCC(CC1)OC(=S)S", + "cid": 17639, + "name": "Compound_17639", + "mw": 176.31 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=S)S", + "cid": 17641, + "name": "Compound_17641", + "mw": 184.28 + }, + { + "smiles": "CCCCCCCCOC(=S)S", + "cid": 17643, + "name": "Compound_17643", + "mw": 206.38 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 17644, + "name": "Compound_17644", + "mw": 319.83 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O.[Cl-]", + "cid": 17646, + "name": "Compound_17646", + "mw": 352.27 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC", + "cid": 17648, + "name": "Compound_17648", + "mw": 415.51 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N)OC)OC", + "cid": 17649, + "name": "Compound_17649", + "mw": 373.47 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC=O)OC)OC", + "cid": 17650, + "name": "Compound_17650", + "mw": 401.48 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CCO)CCO", + "cid": 17651, + "name": "Compound_17651", + "mw": 330.34 + }, + { + "smiles": "COC1=CC(=C(C=C1)N)OC", + "cid": 17652, + "name": "Compound_17652", + "mw": 153.18 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=CN2)CC[NH3+].[Cl-]", + "cid": 17653, + "name": "Compound_17653", + "mw": 226.71 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=CN2)CCN", + "cid": 17654, + "name": "Compound_17654", + "mw": 190.25 + }, + { + "smiles": "C1=C(C(=CC(=C1S(=O)(=O)N)Cl)Cl)C(=O)O", + "cid": 17655, + "name": "Compound_17655", + "mw": 270.09 + }, + { + "smiles": "CCCC=C(C)C", + "cid": 17656, + "name": "Compound_17656", + "mw": 98.19 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C3=CC=CC=C3.[Cl-]", + "cid": 17657, + "name": "Compound_17657", + "mw": 359.85 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 17658, + "name": "Compound_17658", + "mw": 391.94 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 17659, + "name": "Compound_17659", + "mw": 355.48 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 17660, + "name": "Compound_17660", + "mw": 405.97 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 17661, + "name": "Compound_17661", + "mw": 369.51 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4=C3CCC(=O)C4)C)O", + "cid": 17662, + "name": "Compound_17662", + "mw": 288.43 + }, + { + "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)Br", + "cid": 17663, + "name": "Compound_17663", + "mw": 311.05 + }, + { + "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)Br.[Cl-]", + "cid": 17664, + "name": "Compound_17664", + "mw": 347.51 + }, + { + "smiles": "CN(C)CCNC1=CC=CC=CC1=O", + "cid": 17665, + "name": "Compound_17665", + "mw": 192.26 + }, + { + "smiles": "CCC(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 17666, + "name": "Compound_17666", + "mw": 308.43 + }, + { + "smiles": "C[N+](C)(C1=CC=C(C=C1)N=NC2=CC=CC=C2)[O-]", + "cid": 17667, + "name": "Compound_17667", + "mw": 241.29 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)Cl)NC4=CC=C(C=C4)Cl)Cl", + "cid": 17668, + "name": "Compound_17668", + "mw": 457.75 + }, + { + "smiles": "CC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 17669, + "name": "Compound_17669", + "mw": 582.47 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C.[Cl-]", + "cid": 17671, + "name": "Compound_17671", + "mw": 325.97 + }, + { + "smiles": "CC1=NN(C(=O)C1)C", + "cid": 17673, + "name": "Compound_17673", + "mw": 112.13 + }, + { + "smiles": "CCN(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O", + "cid": 17674, + "name": "Compound_17674", + "mw": 810.94 + }, + { + "smiles": "C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C", + "cid": 17675, + "name": "Compound_17675", + "mw": 813.98 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO", + "cid": 17676, + "name": "Compound_17676", + "mw": 411.57 + }, + { + "smiles": "CC(C(=O)O)[NH+](CCCl)CCCl.[Cl-]", + "cid": 17677, + "name": "Compound_17677", + "mw": 250.55 + }, + { + "smiles": "CC(C(=O)O)N(CCCl)CCCl", + "cid": 17678, + "name": "Compound_17678", + "mw": 214.09 + }, + { + "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(C(CC6OC)O)COC)C)OC", + "cid": 17679, + "name": "Compound_17679", + "mw": 631.72 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)C)OC(=O)NC", + "cid": 17680, + "name": "Compound_17680", + "mw": 207.27 + }, + { + "smiles": "CC(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", + "cid": 17681, + "name": "Compound_17681", + "mw": 227.69 + }, + { + "smiles": "CCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 17682, + "name": "Compound_17682", + "mw": 306.3 + }, + { + "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl", + "cid": 17683, + "name": "Compound_17683", + "mw": 466.02 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", + "cid": 17684, + "name": "Compound_17684", + "mw": 331.89 + }, + { + "smiles": "CCC(=O)OC1CC2(CCC1C2(C)C)C", + "cid": 17685, + "name": "Compound_17685", + "mw": 210.32 + }, + { + "smiles": "C=COC(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 17686, + "name": "Compound_17686", + "mw": 231.21 + }, + { + "smiles": "C(C(=O)[O-])C(=O)[O-].[Tl+].[Tl+]", + "cid": 17687, + "name": "Compound_17687", + "mw": 510.81 + }, + { + "smiles": "C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N", + "cid": 17688, + "name": "Compound_17688", + "mw": 267.28 + }, + { + "smiles": "C[N+](C)(C)CCBr.[Br-]", + "cid": 17689, + "name": "Compound_17689", + "mw": 246.97 + }, + { 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"CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C", + "cid": 17700, + "name": "Compound_17700", + "mw": 337.42 + }, + { + "smiles": "CC[Sn](CC)(CC)Br", + "cid": 17701, + "name": "Compound_17701", + "mw": 285.8 + }, + { + "smiles": "CCC[Sn](CCC)(CCC)Br", + "cid": 17702, + "name": "Compound_17702", + "mw": 327.88 + }, + { + "smiles": "CCCCC(C)CCCCO", + "cid": 17703, + "name": "Compound_17703", + "mw": 158.28 + }, + { + "smiles": "CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Cl-]", + "cid": 17704, + "name": "Compound_17704", + "mw": 388.94 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=C5C(=CC=C6)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17706, + "name": "Compound_17706", + "mw": 697.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=C5C(=CC=C6)S(=O)(=O)O)O)S(=O)(=O)O", + "cid": 17707, + "name": "Compound_17707", + "mw": 653.7 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)O", 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"smiles": "CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O", + "cid": 17719, + "name": "Compound_17719", + "mw": 244.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC", + "cid": 17720, + "name": "Compound_17720", + "mw": 536.97 + }, + { + "smiles": "CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(C)(C)OOC(C)(C)C", + "cid": 17721, + "name": "Compound_17721", + "mw": 338.49 + }, + { + "smiles": "CCOP(=O)(CN(CCO)CCO)OCC", + "cid": 17722, + "name": "Compound_17722", + "mw": 255.25 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O", + "cid": 17723, + "name": "Compound_17723", + "mw": 148.11 + }, + { + "smiles": "CN(C)C(=S)N(C)C", + "cid": 17725, + "name": "Compound_17725", + "mw": 132.23 + }, + { + "smiles": "CCC(=C)[N+](=O)[O-]", + "cid": 17726, + "name": "Compound_17726", + "mw": 101.1 + }, + { + "smiles": "C(CCCCCCN)CCCCCN", + "cid": 17727, + "name": "Compound_17727", + "mw": 200.37 + }, + { + "smiles": "CN1C2=CC=CC=C2SC1=CC3=[N+](C4=CC=CC=C4S3)C.[I-]", + "cid": 17728, + "name": "Compound_17728", + "mw": 438.36 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17730, + "name": "Compound_17730", + "mw": 452.38 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O", + "cid": 17731, + "name": "Compound_17731", + "mw": 408.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O", + "cid": 17732, + "name": "Compound_17732", + "mw": 268.27 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)O", + "cid": 17733, + "name": "Compound_17733", + "mw": 239.27 + }, + { + "smiles": "CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-]", + "cid": 17734, + "name": "Compound_17734", + "mw": 255.27 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", + "cid": 17735, + "name": "Compound_17735", + "mw": 311.94 + }, + { + "smiles": "CC1=CC(=C(C(=C1)O)O)C", + "cid": 17737, + "name": "Compound_17737", + "mw": 138.17 + }, + { + "smiles": "CC1=C(C(=C(C=C1)O)O)C", + "cid": 17738, + "name": "Compound_17738", + "mw": 138.17 + }, + { + "smiles": "CCCC1=CC(=C(C=C1)O)OC", + "cid": 17739, + "name": "Compound_17739", + "mw": 166.22 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=C(C=C4)C(=O)N", + "cid": 17740, + "name": "Compound_17740", + "mw": 454.49 + }, + { + "smiles": "CCCCCCCC[SnH](CCCCCCCC)CCCCCCCC", + "cid": 17742, + "name": "Compound_17742", + "mw": 459.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2N=O", + "cid": 17743, + "name": "Compound_17743", + "mw": 196.21 + }, + { + "smiles": "C[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", + "cid": 17744, + "name": "Compound_17744", + "mw": 250.11 + }, + { + "smiles": "CNCC(C1=CC(=CC=C1)F)O", + "cid": 17745, + "name": "Compound_17745", + "mw": 169.2 + }, + { + "smiles": "C(CF)OC(=O)C[NH3+].[Cl-]", + "cid": 17746, + "name": "Compound_17746", + "mw": 157.57 + }, + { + "smiles": "C(CF)OC(=O)CN", + "cid": 17747, + "name": "Compound_17747", + "mw": 121.11 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N", + "cid": 17748, + "name": "Compound_17748", + "mw": 207.62 + }, + { + "smiles": "C1(=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O)N", + "cid": 17749, + "name": "Compound_17749", + "mw": 420.9 + }, + { + "smiles": "C1CN1C(=O)CCCCCCCCC(=O)N2CC2", + "cid": 17750, + "name": "Compound_17750", + "mw": 252.36 + }, + { + "smiles": "CCCCCCCCCCCC(C)CCC", + "cid": 17751, + "name": "Compound_17751", + "mw": 226.45 + }, + { + "smiles": "C[NH+]1CCC2=CC=CC=C2C1CC3=C(C=C(C=C3)F)[NH3+].[Cl-].[Cl-]", + "cid": 17752, + "name": "Compound_17752", + "mw": 343.27 + }, + { + "smiles": "CN1CCC2=CC=CC=C2C1CC3=C(C=C(C=C3)F)N", + "cid": 17753, + "name": "Compound_17753", + "mw": 270.35 + }, + { + "smiles": "C#CC=C1CCCCC1", + "cid": 17754, + "name": "Compound_17754", + "mw": 120.2 + }, + { + "smiles": "CCOCCC=O", + "cid": 17755, + "name": "Compound_17755", + "mw": 102.13 + }, + { + "smiles": "CCCOCCO", + "cid": 17756, + "name": "Compound_17756", + "mw": 104.15 + }, + { + "smiles": "COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O", + "cid": 17757, + "name": "Compound_17757", + "mw": 250.21 + }, + { + "smiles": "CC(CCN(C)C)(C#N)C1=CC=CC=C1", + "cid": 17758, + "name": "Compound_17758", + "mw": 202.3 + }, + { + "smiles": "CCC(CCN(C)C)(C#N)C1=CC=CC=C1", + "cid": 17759, + "name": "Compound_17759", + "mw": 216.33 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=CC=C1", + "cid": 17760, + "name": "Compound_17760", + "mw": 230.36 + }, + { + "smiles": "CN(C)CCC(CCN(C)C)(C#N)C1=CC=CC=C1", + "cid": 17761, + "name": "Compound_17761", + "mw": 259.4 + }, + { + "smiles": "CC(CCN1CCCCC1)(C#N)C2=CC=CC=C2", + "cid": 17762, + "name": "Compound_17762", + "mw": 242.37 + }, + { + "smiles": "CCC(CCN1CCCCC1)(C#N)C2=CC=CC=C2", + "cid": 17763, + "name": "Compound_17763", + "mw": 256.39 + }, + { + "smiles": "CC(C)C(CCN1CCCCC1)(C#N)C2=CC=CC=C2", + "cid": 17764, + "name": "Compound_17764", + "mw": 270.42 + }, + { + "smiles": "CCC(CCN1CCOCC1)(C#N)C2=CC=CC=C2", + "cid": 17765, + "name": "Compound_17765", + "mw": 258.37 + }, + { + "smiles": "CN(C)CCC(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 17766, + "name": "Compound_17766", + "mw": 238.33 + }, + { + "smiles": "CCN(C)CCC(C#N)(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 17767, + "name": "Compound_17767", + "mw": 294.44 + }, + { + "smiles": "CC1=C2CCCCC2=CC=C1", + "cid": 17768, + "name": "Compound_17768", + "mw": 146.23 + }, + { + "smiles": "CCCCCC#CC", + "cid": 17769, + "name": "Compound_17769", + "mw": 110.2 + }, + { + "smiles": "CN(C)CCC(CCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 17770, + "name": "Compound_17770", + "mw": 309.46 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)C", + "cid": 17771, + "name": "Compound_17771", + "mw": 421.75 + }, + { + "smiles": "CSC(=O)Cl", + "cid": 17772, + "name": "Compound_17772", + "mw": 110.56 + }, + { + "smiles": "CC(=O)SCCl.C(=O)(S)Cl", + "cid": 17773, + "name": "Compound_17773", + "mw": 221.13 + }, + { + "smiles": "CC(=O)SCCl", + "cid": 17774, + "name": "Compound_17774", + "mw": 124.59 + }, + { + "smiles": "C(=O)(S)Cl", + "cid": 17775, + "name": "Compound_17775", + "mw": 96.54 + }, + { + "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C", + "cid": 17776, + "name": "Compound_17776", + "mw": 282.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)O", + "cid": 17778, + "name": "Compound_17778", + "mw": 327.73 + }, + { + "smiles": "CC1CC(C(C1)C)C", + "cid": 17779, + "name": "Compound_17779", + "mw": 112.22 + }, + { + "smiles": "CC1CCCC(C1=O)C", + "cid": 17780, + "name": "Compound_17780", + "mw": 126.2 + }, + { + "smiles": "CC1=NC2=CC=CC=C2[Se]1", + "cid": 17782, + "name": "Compound_17782", + "mw": 196.11 + }, + { + "smiles": "CC1=C(C(=C(C(=C1C)C)O)C)C", + "cid": 17783, + "name": "Compound_17783", + "mw": 164.25 + }, + { + "smiles": "CN1CCCC1C2=CN=CC=C2.Cl", + "cid": 17784, + "name": "Compound_17784", + "mw": 198.7 + }, + { + "smiles": "CN1CCCC1C2=C[N+](=CC=C2)[O-]", + "cid": 17785, + "name": "Compound_17785", + "mw": 178.24 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)CO)OC(=O)C)C)O)F)C)F", + "cid": 17786, + "name": "Compound_17786", + "mw": 452.49 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3F", + "cid": 17787, + "name": "Compound_17787", + "mw": 241.26 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C3=CC=CC=C3C2)C(=C1)F", + "cid": 17788, + "name": "Compound_17788", + "mw": 241.26 + }, + { + "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)F", + "cid": 17789, + "name": "Compound_17789", + "mw": 241.26 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC(=C3)F", + "cid": 17790, + "name": "Compound_17790", + "mw": 241.26 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C(=CC=C3)F", + "cid": 17791, + "name": "Compound_17791", + "mw": 241.26 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)F", + "cid": 17792, + "name": "Compound_17792", + "mw": 241.26 + }, + { + "smiles": "CC(=C)C[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C)O", + "cid": 17793, + "name": "Compound_17793", + "mw": 342.52 + }, + { + "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C", + "cid": 17794, + "name": "Compound_17794", + "mw": 569.07 + }, + { + "smiles": "C1CC2C3CCC(C3)C2C1", + "cid": 17795, + "name": "Compound_17795", + "mw": 136.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)[N+](=O)[O-]", + "cid": 17796, + "name": "Compound_17796", + "mw": 199.17 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=C(C#N)C#N", + "cid": 17797, + "name": "Compound_17797", + "mw": 199.17 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NC)OC)OC)OC", + "cid": 17798, + "name": "Compound_17798", + "mw": 398.46 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCC[NH+](C)C.[Cl-]", + "cid": 17799, + "name": "Compound_17799", + "mw": 391.98 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCCN(C)C", + "cid": 17800, + "name": "Compound_17800", + "mw": 355.52 + }, + { + "smiles": "C1CC2=C3C=CC4=CC=CC=C4C3=NC=C2C(=O)C1", + "cid": 17801, + "name": "Compound_17801", + "mw": 247.3 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)N)N", + "cid": 17802, + "name": "Compound_17802", + "mw": 155.16 + }, + { + "smiles": "COC1=NC(=NC(=N1)N)N", + "cid": 17803, + "name": "Compound_17803", + "mw": 141.13 + }, + { + "smiles": "CNC1=NC(=NC(=N1)NC)NC", + "cid": 17804, + "name": "Compound_17804", + "mw": 168.2 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)N)N(C)C", + "cid": 17805, + "name": "Compound_17805", + "mw": 182.23 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC", + "cid": 17806, + "name": "Compound_17806", + "mw": 294.45 + }, + { + "smiles": "CCC(CCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 17807, + "name": "Compound_17807", + "mw": 306.45 + }, + { + "smiles": "CC(=NOC(=O)NC1=CC=CC=C1)C", + "cid": 17808, + "name": "Compound_17808", + "mw": 192.22 + }, + { + "smiles": "COC1=CC=C(C=C1)C=NNC2=CC=C(C=C2)Cl", + "cid": 17809, + "name": "Compound_17809", + "mw": 260.72 + }, + { + "smiles": "C1=NC(=NC(=N1)Cl)Cl", + "cid": 17810, + "name": "Compound_17810", + "mw": 149.97 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C", + "cid": 17811, + "name": "Compound_17811", + "mw": 269.3 + }, + { + "smiles": "C(CCCCCBr)CCCCC(=O)O", + "cid": 17812, + "name": "Compound_17812", + "mw": 265.19 + }, + { + "smiles": "COC1=CC=CC=C1C=C(C#N)C#N", + "cid": 17813, + "name": "Compound_17813", + "mw": 184.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)N", + "cid": 17815, + "name": "Compound_17815", + "mw": 159.19 + }, + { + "smiles": "CC(C)CC(=O)OCC=C", + "cid": 17816, + "name": "Compound_17816", + "mw": 142.2 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)N", + "cid": 17817, + "name": "Compound_17817", + "mw": 197.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)O", + "cid": 17818, + "name": "Compound_17818", + "mw": 123.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)N", + "cid": 17819, + "name": "Compound_17819", + "mw": 123.15 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)N", + "cid": 17820, + "name": "Compound_17820", + "mw": 123.15 + }, + { + "smiles": "C(C(F)(F)F)(F)Cl", + "cid": 17822, + "name": "Compound_17822", + "mw": 136.48 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)O)N", + "cid": 17823, + "name": "Compound_17823", + "mw": 167.16 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3C2=O", + "cid": 17824, + "name": "Compound_17824", + "mw": 194.23 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)C(Cl)Cl", + "cid": 17825, + "name": "Compound_17825", + "mw": 218.08 + }, + { + "smiles": "C1=CC=C(C=C1)CCNCCO", + "cid": 17826, + "name": "Compound_17826", + "mw": 165.24 + }, + { + "smiles": "C1CCC(CC1)NCCO", + "cid": 17827, + "name": "Compound_17827", + "mw": 143.23 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", + "cid": 17828, + "name": "Compound_17828", + "mw": 388.5 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C", + "cid": 17829, + "name": "Compound_17829", + "mw": 430.54 + }, + { + "smiles": "CCC(C[NH3+])(C1=CC=CC=C1)O.[Cl-]", + "cid": 17830, + "name": "Compound_17830", + "mw": 201.7 + }, + { + "smiles": "CCC(CN)(C1=CC=CC=C1)O", + "cid": 17831, + "name": "Compound_17831", + "mw": 165.24 + }, + { + "smiles": "COC1=CC(=CC=C1)Cl", + "cid": 17833, + "name": "Compound_17833", + "mw": 142.58 + }, + { + "smiles": "C(C(C(=O)[O-])O)C(=O)[O-].[Zn+2]", + "cid": 17834, + "name": "Compound_17834", + "mw": 197.46 + }, + { + "smiles": "CCCCCCC(C)CCC", + "cid": 17835, + "name": "Compound_17835", + "mw": 156.31 + }, + { + "smiles": "CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl", + "cid": 17836, + "name": "Compound_17836", + "mw": 363.2 + }, + { + "smiles": "C1CCN(CC1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2", + "cid": 17837, + "name": "Compound_17837", + "mw": 277.37 + }, + { + "smiles": "C[NH+](C)C1=NC2=CC=CC=C2C3=CC=CC=C3N1.[Cl-]", + "cid": 17838, + "name": "Compound_17838", + "mw": 273.77 + }, + { + "smiles": "CN(C)C1=NC2=CC=CC=C2C3=CC=CC=C3N1", + "cid": 17839, + "name": "Compound_17839", + "mw": 237.31 + }, + { + "smiles": "C1COCC[NH+]1C2=NC3=CC=CC=C3C4=CC=CC=C4N2.[Cl-]", + "cid": 17840, + "name": "Compound_17840", + "mw": 315.8 + }, + { + "smiles": "C1COCCN1C2=NC3=CC=CC=C3C4=CC=CC=C4N2", + "cid": 17841, + "name": "Compound_17841", + "mw": 279.34 + }, + { + "smiles": "C1CC[NH+](C1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2.[Cl-]", + "cid": 17842, + "name": "Compound_17842", + "mw": 299.8 + }, + { + "smiles": "C1CCN(C1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2", + "cid": 17843, + "name": "Compound_17843", + "mw": 263.34 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=NC(C)(C)C)(=O)O", + "cid": 17844, + "name": "Compound_17844", + "mw": 227.33 + }, + { + "smiles": "CCCC[As](=O)(CCCC)O", + "cid": 17845, + "name": "Compound_17845", + "mw": 222.16 + }, + { + "smiles": "CN(C)C1=NC2=CC=CC=C2N1", + "cid": 17846, + "name": "Compound_17846", + "mw": 161.21 + }, + { + "smiles": "C=CC(=C(Cl)Cl)Cl", + "cid": 17847, + "name": "Compound_17847", + "mw": 157.43 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC=CC(=C2)C", + "cid": 17848, + "name": "Compound_17848", + "mw": 210.28 + }, + { + "smiles": "CC1(CC(CC(C1)(C)CN)N)C", + "cid": 17857, + "name": "Compound_17857", + "mw": 170.3 + }, + { + "smiles": "CCCCCCCCCCC1CO1", + "cid": 17858, + "name": "Compound_17858", + "mw": 184.32 + }, + { + "smiles": "CC1=NC=CN=C1N2CCCCC2.OS(=O)(=O)O", + "cid": 17859, + "name": "Compound_17859", + "mw": 275.33 + }, + { + "smiles": "CC1=NC=CN=C1N2CCCCC2", + "cid": 17860, + "name": "Compound_17860", + "mw": 177.25 + }, + { + "smiles": "C1=CC(=CN=C1)CCCO", + "cid": 17861, + "name": "Compound_17861", + "mw": 137.18 + }, + { + "smiles": "CC1CCN(C1=O)C2=CC(=C(C=C2)Cl)Cl", + "cid": 17862, + "name": "Compound_17862", + "mw": 244.12 + }, + { + "smiles": "C[NH+](C)CCBr.[Br-]", + "cid": 17863, + "name": "Compound_17863", + "mw": 232.95 + }, + { + "smiles": "CN(C)CCBr", + "cid": 17864, + "name": "Compound_17864", + "mw": 152.03 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=CC=CC=C3[As]2Cl", + "cid": 17865, + "name": "Compound_17865", + "mw": 278.57 + }, + { + "smiles": "CCCCCCN(CCCCCC)CC(=O)NN", + "cid": 17866, + "name": "Compound_17866", + "mw": 257.42 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC=C(S3)C4=NC5=CC=CC=C5O4", + "cid": 17867, + "name": "Compound_17867", + "mw": 318.36 + }, + { + "smiles": "CC1=CCC2(C1C2)C(C)C", + "cid": 17868, + "name": "Compound_17868", + "mw": 136.24 + }, + { + "smiles": "CC(=C)C(=O)OCCN(C)C", + "cid": 17869, + "name": "Compound_17869", + "mw": 157.21 + }, + { + "smiles": "CC1=NC2=CC=CC=C2OC3=CC=CC=C13", + "cid": 17870, + "name": "Compound_17870", + "mw": 209.25 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]", + "cid": 17871, + "name": "Compound_17871", + "mw": 756.73 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N", + "cid": 17872, + "name": "Compound_17872", + "mw": 712.77 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C5=C3C6=C(C=CC=C26)C=C5", + "cid": 17873, + "name": "Compound_17873", + "mw": 316.4 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC=CC4=C3C5=C(C=C4)C6=CC=CC=C6C=C25", + "cid": 17874, + "name": "Compound_17874", + "mw": 316.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=C4)C=C6C=CC=C(C6=C25)C=O", + "cid": 17875, + "name": "Compound_17875", + "mw": 330.39 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4", + "cid": 17876, + "name": "Compound_17876", + "mw": 316.4 + }, + { + "smiles": "CCC1=C(C=CC=C1C)C", + "cid": 17877, + "name": "Compound_17877", + "mw": 134.22 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 17880, + "name": "Compound_17880", + "mw": 680.67 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)O)S(=O)(=O)O", + "cid": 17881, + "name": "Compound_17881", + "mw": 636.71 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]", + "cid": 17882, + "name": "Compound_17882", + "mw": 384.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)Cl)N", + "cid": 17884, + "name": "Compound_17884", + "mw": 257.68 + }, + { + "smiles": "COC1=C(C2=C(C(=C1)N)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 17885, + "name": "Compound_17885", + "mw": 268.27 + }, + { + "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 17886, + "name": "Compound_17886", + "mw": 314.35 + }, + { + "smiles": "C(CC(=O)Cl)CC(=O)Cl", + "cid": 17887, + "name": "Compound_17887", + "mw": 169.01 + }, + { + "smiles": "CC(=O)CC(C)(C)NC(=O)C=C", + "cid": 17888, + "name": "Compound_17888", + "mw": 169.22 + }, + { + "smiles": "CC(C)(C)C1=CC2=CC=CC=C2C=C1", + "cid": 17889, + "name": "Compound_17889", + "mw": 184.28 + }, + { + "smiles": "CCCC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 17890, + "name": "Compound_17890", + "mw": 198.26 + }, + { + "smiles": "COC(=O)CC1=CC=CC2=CC=CC=C21", + "cid": 17891, + "name": "Compound_17891", + "mw": 200.24 + }, + { + "smiles": "C(C(=O)O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 17892, + "name": "Compound_17892", + "mw": 324.37 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(N=C(N=C2N)N)N", + "cid": 17893, + "name": "Compound_17893", + "mw": 273.26 + }, + { + "smiles": "CC[NH+](CC)C1=NC2=CC=CC=C2C3=CC=CC=C3N1.[Cl-]", + "cid": 17895, + "name": "Compound_17895", + "mw": 301.82 + }, + { + "smiles": "CCN(CC)C1=NC2=CC=CC=C2C3=CC=CC=C3N1", + "cid": 17896, + "name": "Compound_17896", + "mw": 265.36 + }, + { + "smiles": "CC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C", + "cid": 17897, + "name": "Compound_17897", + "mw": 286.28 + }, + { + "smiles": "CC1=NC=CN=C1OC", + "cid": 17898, + "name": "Compound_17898", + "mw": 124.14 + }, + { + "smiles": "CCCCCCCCCCCCC(C)CC", + "cid": 17899, + "name": "Compound_17899", + "mw": 226.45 + }, + { + "smiles": "CCCCCCCCCC1CCCCC1", + "cid": 17900, + "name": "Compound_17900", + "mw": 210.4 + }, + { + "smiles": "CCCCCCC(C)C1CCCCC1", + "cid": 17901, + "name": "Compound_17901", + "mw": 196.38 + }, + { + "smiles": "C=CCC(CC=C)O", + "cid": 17902, + "name": "Compound_17902", + "mw": 112.17 + }, + { + "smiles": "CC=CC1=CC(=C(C=C1OC)OC)OC", + "cid": 17903, + "name": "Compound_17903", + "mw": 208.26 + }, + { + "smiles": "CC1CCN(C1=O)C2=CC(=C(C=C2)C)Cl", + "cid": 17904, + "name": "Compound_17904", + "mw": 223.7 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCS", + "cid": 17905, + "name": "Compound_17905", + "mw": 286.57 + }, + { + "smiles": "C[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 17906, + "name": "Compound_17906", + "mw": 389.92 + }, + { + "smiles": "CN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 17907, + "name": "Compound_17907", + "mw": 353.46 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl", + "cid": 17908, + "name": "Compound_17908", + "mw": 301.82 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)S(=O)(=O)Cl", + "cid": 17909, + "name": "Compound_17909", + "mw": 211.07 + }, + { + "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)[N+](=O)[O-]", + "cid": 17910, + "name": "Compound_17910", + "mw": 211.6 + }, + { + "smiles": "CC(=C)C1=CC=C(C=C1)C(C)(C)N=C=O", + "cid": 17911, + "name": "Compound_17911", + "mw": 201.27 + }, + { + "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)C(F)(F)F)C3=CC=CC=C3", + "cid": 17912, + "name": "Compound_17912", + "mw": 290.29 + }, + { + "smiles": "C1(=C(C(=O)C1=O)O)O", + "cid": 17913, + "name": "Compound_17913", + "mw": 114.06 + }, + { + "smiles": "CC[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 17914, + "name": "Compound_17914", + "mw": 417.98 + }, + { + "smiles": "CCN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 17915, + "name": "Compound_17915", + "mw": 381.52 + }, + { + "smiles": "CCN(C)CCO", + "cid": 17916, + "name": "Compound_17916", + "mw": 103.16 + }, + { + "smiles": "CC(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)[NH+](C)C.[Cl-]", + "cid": 17917, + "name": "Compound_17917", + "mw": 377.91 + }, + { + "smiles": "CC(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)N(C)C", + "cid": 17918, + "name": "Compound_17918", + "mw": 341.45 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCC(C)[NH+](C)C.[Cl-]", + "cid": 17919, + "name": "Compound_17919", + "mw": 391.94 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCC(C)N(C)C", + "cid": 17920, + "name": "Compound_17920", + "mw": 355.48 + }, + { + "smiles": "C1(=O)NC(=O)N(C(=O)N1)Cl", + "cid": 17922, + "name": "Compound_17922", + "mw": 163.52 + }, + { + "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl", + "cid": 17925, + "name": "Compound_17925", + "mw": 305.16 + }, + { + "smiles": "C1CCN(C1)CCCC(=O)C2=CC=C(C=C2)Cl", + "cid": 17926, + "name": "Compound_17926", + "mw": 251.76 + }, + { + "smiles": "CCC1=C(C=C(C=C1)O)O", + "cid": 17927, + "name": "Compound_17927", + "mw": 138.17 + }, + { + "smiles": "C1CC2(CCC(=O)NC2=O)C3=CC=CC=C3C1=O", + "cid": 17928, + "name": "Compound_17928", + "mw": 243.26 + }, + { + "smiles": "CN1CCN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3", + "cid": 17929, + "name": "Compound_17929", + "mw": 251.33 + }, + { + "smiles": "C[NH+]1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 17930, + "name": "Compound_17930", + "mw": 307.22 + }, + { + "smiles": "CN1C(=S)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 17931, + "name": "Compound_17931", + "mw": 300.81 + }, + { + "smiles": "CC[NH+]1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 17932, + "name": "Compound_17932", + "mw": 403.95 + }, + { + "smiles": "CCN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 17933, + "name": "Compound_17933", + "mw": 367.49 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CC[NH+](CC3)C.[Cl-]", + "cid": 17934, + "name": "Compound_17934", + "mw": 403.95 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCN(CC3)C", + "cid": 17935, + "name": "Compound_17935", + "mw": 367.49 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OCC#N", + "cid": 17936, + "name": "Compound_17936", + "mw": 248.24 + }, + { + "smiles": "C1=CC(=CC=C1C=C(C#N)C2=CC=C(C=C2)[N+](=O)[O-])Cl", + "cid": 17937, + "name": "Compound_17937", + "mw": 284.7 + }, + { + "smiles": "CCCCC(CC1=CC=CC=C1)(C2=CC=C(C=C2)Cl)C(=O)OCC", + "cid": 17938, + "name": "Compound_17938", + "mw": 344.88 + }, + { + "smiles": "CC[NH+](CC)C(C)COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 17939, + "name": "Compound_17939", + "mw": 361.91 + }, + { + "smiles": "CCN(CC)C(C)COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 17940, + "name": "Compound_17940", + "mw": 325.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)Cl)Cl", + "cid": 17941, + "name": "Compound_17941", + "mw": 265.14 + }, + { + "smiles": "CCCCCC(=O)C=C(C)C", + "cid": 17942, + "name": "Compound_17942", + "mw": 154.25 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)S(=O)(=O)Cl", + "cid": 17943, + "name": "Compound_17943", + "mw": 255.52 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C(=O)Cl", + "cid": 17944, + "name": "Compound_17944", + "mw": 209.46 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)Cl)Cl", + "cid": 17945, + "name": "Compound_17945", + "mw": 209.46 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)Cl", + "cid": 17946, + "name": "Compound_17946", + "mw": 170.59 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1)Cl)Cl", + "cid": 17947, + "name": "Compound_17947", + "mw": 205.04 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].OS(=O)(=O)[O-]", + "cid": 17948, + "name": "Compound_17948", + "mw": 274.3 + }, + { + "smiles": "C[NH2+]CCOC1=CC=CC2=C1OCCO2.[Cl-]", + "cid": 17949, + "name": "Compound_17949", + "mw": 245.71 + }, + { + "smiles": "CNCCOC1=CC=CC2=C1OCCO2", + "cid": 17950, + "name": "Compound_17950", + "mw": 209.24 + }, + { + "smiles": "CC[NH2+]CCOC1=CC=CC2=C1OCCO2.[Cl-]", + "cid": 17951, + "name": "Compound_17951", + "mw": 259.73 + }, + { + "smiles": "CCNCCOC1=CC=CC2=C1OCCO2", + "cid": 17952, + "name": "Compound_17952", + "mw": 223.27 + }, + { + "smiles": "C1COC2=C(O1)C=CC=C2OCC[NH2+]CC3=CC=CC=C3.[Cl-]", + "cid": 17953, + "name": "Compound_17953", + "mw": 321.8 + }, + { + "smiles": "C1COC2=C(O1)C=CC=C2OCCNCC3=CC=CC=C3", + "cid": 17954, + "name": "Compound_17954", + "mw": 285.34 + }, + { + "smiles": "C[NH+](C)CCOC1=CC=CC2=C1OCCO2.[Cl-]", + "cid": 17955, + "name": "Compound_17955", + "mw": 259.73 + }, + { + "smiles": "CN(C)CCOC1=CC=CC2=C1OCCO2", + "cid": 17956, + "name": "Compound_17956", + "mw": 223.27 + }, + { + "smiles": "C1CCC[NH+](CC1)CCOC2=CC=CC3=C2OCCO3.[Cl-]", + "cid": 17957, + "name": "Compound_17957", + "mw": 313.83 + }, + { + "smiles": "C1CCCN(CC1)CCOC2=CC=CC3=C2OCCO3", + "cid": 17958, + "name": "Compound_17958", + "mw": 277.36 + }, + { + "smiles": "C[NH2+]CCOC1=CC2=C(C=C1)OCCO2.[Cl-]", + "cid": 17959, + "name": "Compound_17959", + "mw": 245.71 + }, + { + "smiles": "CNCCOC1=CC2=C(C=C1)OCCO2", + "cid": 17960, + "name": "Compound_17960", + "mw": 209.24 + }, + { + "smiles": "C[N+](C)(C)CCOC1=CC=CC2=C1OCCO2.[I-]", + "cid": 17961, + "name": "Compound_17961", + "mw": 365.21 + }, + { + "smiles": "C[N+]1(CCCCCC1)CCOC2=CC=CC3=C2OCCO3.[I-]", + "cid": 17963, + "name": "Compound_17963", + "mw": 419.3 + }, + { + "smiles": "CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.Cl", + "cid": 17965, + "name": "Compound_17965", + "mw": 552.49 + }, + { + "smiles": "CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F", + "cid": 17966, + "name": "Compound_17966", + "mw": 479.57 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 17967, + "name": "Compound_17967", + "mw": 349.22 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)N=C=O", + "cid": 17968, + "name": "Compound_17968", + "mw": 153.57 + }, + { + "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCC[NH+](C3)C.[Cl-]", + "cid": 17969, + "name": "Compound_17969", + "mw": 417.98 + }, 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"C[NH+]1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 17977, + "name": "Compound_17977", + "mw": 389.92 + }, + { + "smiles": "CN1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 17978, + "name": "Compound_17978", + "mw": 353.46 + }, + { + "smiles": "CC[NH+]1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 17979, + "name": "Compound_17979", + "mw": 417.98 + }, + { + "smiles": "CCN1CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 17980, + "name": "Compound_17980", + "mw": 381.52 + }, + { + "smiles": "C[NH+]1CCCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 17981, + "name": "Compound_17981", + "mw": 389.92 + }, + { + "smiles": "CN1CCCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 17982, + "name": "Compound_17982", + "mw": 353.46 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 17983, + "name": "Compound_17983", + "mw": 434.02 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 17984, + "name": "Compound_17984", + "mw": 397.56 + }, + { + "smiles": "CC[NH+](C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 17985, + "name": "Compound_17985", + "mw": 377.91 + }, + { + "smiles": "CCN(C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 17986, + "name": "Compound_17986", + "mw": 341.45 + }, + { + "smiles": "CNC1=NC(=NC(=N1)Cl)NC", + "cid": 17987, + "name": "Compound_17987", + "mw": 173.61 + }, + { + "smiles": "CCCC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 17988, + "name": "Compound_17988", + "mw": 405.97 + }, + { + "smiles": "CCCCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 17989, + "name": "Compound_17989", + "mw": 369.51 + }, + { + "smiles": "CCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 17990, + "name": "Compound_17990", + "mw": 405.97 + }, + { + "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 17991, + "name": "Compound_17991", + "mw": 369.51 + }, + { + "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)C(C)C.[Cl-]", + "cid": 17992, + "name": "Compound_17992", + "mw": 391.94 + }, + { + "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)C(C)C", + "cid": 17993, + "name": "Compound_17993", + "mw": 355.48 + }, + { + "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC)C(C)C.[Cl-]", + "cid": 17994, + "name": "Compound_17994", + "mw": 405.97 + }, + { + "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC)C(C)C", + "cid": 17995, + "name": "Compound_17995", + "mw": 369.51 + }, + { + "smiles": "CCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 17996, + "name": "Compound_17996", + "mw": 405.97 + }, + { + "smiles": "CCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 17997, + "name": "Compound_17997", + "mw": 369.51 + }, + { + "smiles": "CC[NH+](CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)CC(C)C.[Cl-]", + "cid": 17998, + "name": "Compound_17998", + "mw": 405.97 + }, + { 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"CCCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 18006, + "name": "Compound_18006", + "mw": 434.02 + }, + { + "smiles": "CCCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 18007, + "name": "Compound_18007", + "mw": 397.56 + }, + { + "smiles": "C[N+](C)(C)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]", + "cid": 18008, + "name": "Compound_18008", + "mw": 335.29 + }, + { + "smiles": "CN(C)CC1CCCCCC1(C2=CC(=CC=C2)OC)O", + "cid": 18010, + "name": "Compound_18010", + "mw": 277.41 + }, + { + "smiles": "CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC", + "cid": 18011, + "name": "Compound_18011", + "mw": 340.5 + }, + { + "smiles": "CC[Si](CC)(CC)CCO", + "cid": 18012, + "name": "Compound_18012", + "mw": 160.33 + }, + { + "smiles": "C[Si](C)(C)CCO", + "cid": 18013, + "name": "Compound_18013", + "mw": 118.25 + }, + { + "smiles": "CCC(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", + "cid": 18014, + "name": "Compound_18014", + "mw": 241.72 + }, + { + "smiles": "CCCCCCCCCCCCCCCCS", + "cid": 18015, + "name": "Compound_18015", + "mw": 258.51 + }, + { + "smiles": "CCCCOC(=O)CCCCCCCC(=O)OCCCC", + "cid": 18016, + "name": "Compound_18016", + "mw": 300.44 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCS(=O)(=O)O", + "cid": 18018, + "name": "Compound_18018", + "mw": 402.55 + }, + { + "smiles": "CS(=O)(=O)OCC#CCOS(=O)(=O)C", + "cid": 18019, + "name": "Compound_18019", + "mw": 242.27 + }, + { + "smiles": "CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C", + "cid": 18020, + "name": "Compound_18020", + "mw": 396.53 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C#N", + "cid": 18021, + "name": "Compound_18021", + "mw": 179.22 + }, + { + "smiles": "C(C(=O)O)O[NH3+].C(C(=O)O)ON.[Cl-]", + "cid": 18022, + "name": "Compound_18022", + "mw": 218.59 + }, + { + "smiles": "CC1C2CCCCC2OP(=S)(O1)Cl", + "cid": 18023, + "name": "Compound_18023", + "mw": 240.69 + }, + { + "smiles": "CCCCCCC(=O)OCC[N+](C)(C)C.[I-]", + "cid": 18024, + "name": "Compound_18024", + "mw": 343.25 + }, + { + "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C", + "cid": 18026, + "name": "Compound_18026", + "mw": 267.37 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)C", + "cid": 18027, + "name": "Compound_18027", + "mw": 254.46 + }, + { + "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 18028, + "name": "Compound_18028", + "mw": 710.23 + }, + { + "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl", + "cid": 18029, + "name": "Compound_18029", + "mw": 321.85 + }, + { + "smiles": "CC(C)NNC(=O)C1=CC=C(C=C1)F", + "cid": 18030, + "name": "Compound_18030", + "mw": 196.22 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)F)F)Cl", + "cid": 18031, + "name": "Compound_18031", + "mw": 242.62 + }, + { + "smiles": "C1C2=C(C=CC(=C2)NC(=O)C(F)(F)F)C3=C1C=C(C=C3)[N+](=O)[O-]", + "cid": 18032, + "name": "Compound_18032", + "mw": 322.24 + }, + { + "smiles": "B(OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C)(OC(C)C)OC(C)C", + "cid": 18033, + "name": "Compound_18033", + "mw": 348.34 + }, + { + "smiles": "CCOC1=CC(=CC(=C1O)C=O)C=O", + "cid": 18034, + "name": "Compound_18034", + "mw": 194.19 + }, + { + "smiles": "COC1=CC(=CC(=C1O)C=O)C=O", + "cid": 18035, + "name": "Compound_18035", + "mw": 180.16 + }, + { + "smiles": "CC[N+](CC)(CC)CCN(C1CCCCC1)C2=CC=CC=C2.[Br-]", + "cid": 18036, + "name": "Compound_18036", + "mw": 383.42 + }, + { + "smiles": "C[N+](C)(C)CCN(C1CCCCC1)C2=CC=CC=C2.[Br-]", + "cid": 18038, + "name": "Compound_18038", + "mw": 341.34 + }, + { + "smiles": "CC(C)[N+](C)(CCN(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C.[Br-]", + "cid": 18040, + "name": "Compound_18040", + "mw": 391.4 + }, + { + "smiles": "CC[N+](CC)(CC)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]", + "cid": 18042, + "name": "Compound_18042", + "mw": 377.37 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=CC", + "cid": 18045, + "name": "Compound_18045", + "mw": 210.23 + }, + { + "smiles": "C1CCC2=C(C1)N=C(S2)N", + "cid": 18046, + "name": "Compound_18046", + "mw": 154.24 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC(CNC(C)C)O", + "cid": 18047, + "name": "Compound_18047", + "mw": 223.32 + }, + { + "smiles": "CC(C)C1=CC(=C(C=C1)O)C(C)C", + "cid": 18048, + "name": "Compound_18048", + "mw": 178.27 + }, + { + "smiles": "CC(CCC(C)O)O", + "cid": 18049, + "name": "Compound_18049", + "mw": 118.18 + }, + { + "smiles": "COC(=O)CCS", + "cid": 18050, + "name": "Compound_18050", + "mw": 120.17 + }, + { + "smiles": "CC(=O)[O-].C1=CC=C2C(=C1)C(=CN2)CC[NH3+]", + "cid": 18051, + "name": "Compound_18051", + "mw": 220.27 + }, + { + "smiles": "C=CCOC(=O)Cl", + "cid": 18052, + "name": "Compound_18052", + "mw": 120.53 + }, + { + "smiles": "CC(CCO)CO", + "cid": 18053, + "name": "Compound_18053", + "mw": 104.15 + }, + { + "smiles": "CCC(C1=CC=CC=C1)N", + "cid": 18054, + "name": "Compound_18054", + "mw": 135.21 + }, + { + "smiles": "CCN(CC)C(=O)SCC", + "cid": 18055, + "name": "Compound_18055", + "mw": 161.27 + }, + { + "smiles": "CCSC(=O)Cl", + "cid": 18056, + "name": "Compound_18056", + "mw": 124.59 + }, + { + "smiles": "C1=CC2=C(C=NN2)C(=C1)[N+](=O)[O-]", + "cid": 18057, + "name": "Compound_18057", + "mw": 163.14 + }, + { + "smiles": "CC1(C(NC(=O)NC1=O)O)O", + "cid": 18058, + "name": "Compound_18058", + "mw": 160.13 + }, + { + "smiles": "CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)N)OC)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O", + "cid": 18060, + "name": "Compound_18060", + "mw": 506.54 + }, + { + "smiles": "CCNCC(C1=CC(=C(C=C1)O)O)O", + "cid": 18061, + "name": "Compound_18061", + "mw": 197.23 + }, + { + "smiles": "CC(C)(C1=CC=C(C=C1)C(C)(C)O)O", + "cid": 18062, + "name": "Compound_18062", + "mw": 194.27 + }, + { + "smiles": "CC(C)[Sn](C(C)C)(C(C)C)C(C)C", + "cid": 18063, + "name": "Compound_18063", + "mw": 291.07 + }, + { + "smiles": "CSS(=O)(=O)C", + "cid": 18064, + "name": "Compound_18064", + "mw": 126.2 + }, + { + "smiles": "COP(=S)(OC)SC", + "cid": 18065, + "name": "Compound_18065", + "mw": 172.21 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)N", + "cid": 18066, + "name": "Compound_18066", + "mw": 147.22 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)CC", + "cid": 18067, + "name": "Compound_18067", + "mw": 296.54 + }, + { + "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O", + "cid": 18068, + "name": "Compound_18068", + "mw": 566.3 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)N)Cl", + "cid": 18069, + "name": "Compound_18069", + "mw": 266.13 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)N=C(C(=N2)Cl)Cl", + "cid": 18070, + "name": "Compound_18070", + "mw": 233.49 + }, + { + "smiles": "C1=CC(=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])I", + "cid": 18074, + "name": "Compound_18074", + "mw": 397.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2)O", + "cid": 18075, + "name": "Compound_18075", + "mw": 210.24 + }, + { + "smiles": "CCCCC(=O)OCC[N+](C)(C)C.[I-]", + "cid": 18076, + "name": "Compound_18076", + "mw": 315.19 + }, + { + "smiles": "C[NH+](C)CCC1=C[NH2+]C2=C1C=C(C=C2)O.C(=O)(C(=O)[O-])[O-]", + "cid": 18078, + "name": "Compound_18078", + "mw": 294.31 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)CC(C)C", + "cid": 18079, + "name": "Compound_18079", + "mw": 240.3 + }, + { + "smiles": "C1=CC(=CC=C1CC(C#N)C#N)Cl", + "cid": 18082, + "name": "Compound_18082", + "mw": 190.63 + }, + { + "smiles": "C1COCCN1CCC(CCN2CCOCC2)(C3=CC=CC=C3)C(=O)N", + "cid": 18083, + "name": "Compound_18083", + "mw": 361.49 + }, + { + "smiles": "COC(=O)CCCCC(=O)OC=C", + "cid": 18084, + "name": "Compound_18084", + "mw": 186.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(Cl)(Cl)Cl", + "cid": 18085, + "name": "Compound_18085", + "mw": 285.6 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)OCC=CCCl", + "cid": 18086, + "name": "Compound_18086", + "mw": 309.58 + }, + { + "smiles": "CC1=C(C(=O)C(=C(N1)C)Cl)Cl", + "cid": 18087, + "name": "Compound_18087", + "mw": 192.04 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=CC=C3", + "cid": 18088, + "name": "Compound_18088", + "mw": 299.72 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=C(C#N)C#N", + "cid": 18089, + "name": "Compound_18089", + "mw": 223.06 + }, + { + "smiles": "COC1=CC(=C(C=C1)C=C(C#N)C#N)OC", + "cid": 18090, + "name": "Compound_18090", + "mw": 214.22 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C=C(C#N)C#N", + "cid": 18091, + "name": "Compound_18091", + "mw": 198.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C=C(C#N)C#N", + "cid": 18092, + "name": "Compound_18092", + "mw": 204.23 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C=C(C#N)C#N", + "cid": 18093, + "name": "Compound_18093", + "mw": 204.23 + }, + { + "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])Cl", + "cid": 18094, + "name": "Compound_18094", + "mw": 154.51 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Br)Br", + "cid": 18095, + "name": "Compound_18095", + "mw": 263.83 + }, + { + "smiles": "CC(C)OS(=O)(=O)OC(C)C", + "cid": 18096, + "name": "Compound_18096", + "mw": 182.24 + }, + { + "smiles": "C1=CC=C(C(=C1)N2C(=O)C=CC2=O)[N+](=O)[O-]", + "cid": 18097, + "name": "Compound_18097", + "mw": 218.17 + }, + { + "smiles": "C=CCN1C(=O)C=CC1=O", + "cid": 18098, + "name": "Compound_18098", + "mw": 137.14 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=O)Br)O", + "cid": 18099, + "name": "Compound_18099", + "mw": 231.04 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)O)Br)C=O", + "cid": 18100, + "name": "Compound_18100", + "mw": 279.92 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)Cl", + "cid": 18101, + "name": "Compound_18101", + "mw": 223.1 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)Cl", + "cid": 18102, + "name": "Compound_18102", + "mw": 223.1 + }, + { + "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O", + "cid": 18103, + "name": "Compound_18103", + "mw": 657.74 + }, + { + "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO", + "cid": 18104, + "name": "Compound_18104", + "mw": 425.6 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OCC(=O)O", + "cid": 18105, + "name": "Compound_18105", + "mw": 221.04 + }, + { + "smiles": "CC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", + "cid": 18106, + "name": "Compound_18106", + "mw": 220.32 + }, + { + "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", + "cid": 18107, + "name": "Compound_18107", + "mw": 234.34 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C1=CC=CC=C1)C(=O)N", + "cid": 18108, + "name": "Compound_18108", + "mw": 248.37 + }, + { + "smiles": "CC(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 18109, + "name": "Compound_18109", + "mw": 260.38 + }, + { + "smiles": "CCC(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 18110, + "name": "Compound_18110", + "mw": 274.41 + }, + { + "smiles": "CC(C)C(CCN1CCCCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 18111, + "name": "Compound_18111", + "mw": 288.44 + }, + { + "smiles": "C1CCN(CC1)CCC(CCN2CCCCC2)(C3=CC=CC=C3)C(=O)N", + "cid": 18112, + "name": "Compound_18112", + "mw": 357.54 + }, + { + "smiles": "CC(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 18113, + "name": "Compound_18113", + "mw": 262.35 + }, + { + "smiles": "CCC(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 18114, + "name": "Compound_18114", + "mw": 276.38 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC2=CC=CO2.CC(=O)[O-]", + "cid": 18115, + "name": "Compound_18115", + "mw": 275.35 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCC2=CC=CO2", + "cid": 18116, + "name": "Compound_18116", + "mw": 215.3 + }, + { + "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]", + "cid": 18117, + "name": "Compound_18117", + "mw": 215.16 + }, + { + "smiles": "C1CCN(CC1)C2=CCCCC2", + "cid": 18118, + "name": "Compound_18118", + "mw": 165.28 + }, + { + "smiles": "C1CCN(CC1)CCC(CCN2CCCCC2)(C#N)C3=CC=CC4=CC=CC=C43", + "cid": 18119, + "name": "Compound_18119", + "mw": 389.59 + }, + { + "smiles": "CC(CCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 18120, + "name": "Compound_18120", + "mw": 294.4 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O", + "cid": 18122, + "name": "Compound_18122", + "mw": 306.34 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O", + "cid": 18124, + "name": "Compound_18124", + "mw": 320.37 + }, + { + "smiles": "C(=CCl)C=CCl", + "cid": 18125, + "name": "Compound_18125", + "mw": 122.98 + }, + { + "smiles": "CCCCCCC1CO1", + "cid": 18126, + "name": "Compound_18126", + "mw": 128.22 + }, + { + "smiles": "CCOP(=S)(CC)SC1=CC=C(C=C1)Cl", + "cid": 18127, + "name": "Compound_18127", + "mw": 280.78 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NC(=O)N", + "cid": 18129, + "name": "Compound_18129", + "mw": 215.05 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Br)C(Cl)(Cl)Cl)Br", + "cid": 18130, + "name": "Compound_18130", + "mw": 443.39 + }, + { + "smiles": "CC[N+](C)(CC)CCOC1=CC=CC2=C1OCCO2.[I-]", + "cid": 18131, + "name": "Compound_18131", + "mw": 393.26 + }, + { + "smiles": "CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 18134, + "name": "Compound_18134", + "mw": 585.23 + }, + { + "smiles": "CC(=O)OCC(=O)[C@]1(C(CC2C1(CC(C3C2C[C@@H](C4C3(CCC(=O)C4)C)F)O)C)OC(=O)C)O", + "cid": 18135, + "name": "Compound_18135", + "mw": 482.55 + }, + { + "smiles": "CC(=O)OCC(=O)C12C(CC3C1(CCC4C3CC(C5=CC(=O)CCC45C)F)C)OC(O2)(C)C", + "cid": 18136, + "name": "Compound_18136", + "mw": 462.56 + }, + { + "smiles": "CO[Si](C1=CC=CC=C1)(OC)OC", + "cid": 18137, + "name": "Compound_18137", + "mw": 198.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5=CC6=CC=CC=C6C2=C35", + "cid": 18138, + "name": "Compound_18138", + "mw": 302.38 + }, + { + "smiles": "C=CCOC(=O)CCCCC(=O)OCC=C", + "cid": 18139, + "name": "Compound_18139", + "mw": 226.27 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl", + "cid": 18140, + "name": "Compound_18140", + "mw": 440.41 + }, + { + "smiles": "CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC(=C4)OC5CCCC5)C)C#C", + "cid": 18142, + "name": "Compound_18142", + "mw": 408.58 + }, + { + "smiles": "C1C(C(CS1(=O)=O)Cl)Cl", + "cid": 18143, + "name": "Compound_18143", + "mw": 189.06 + }, + { + "smiles": "COCN1C(C(N(C1=O)COC)O)O", + "cid": 18144, + "name": "Compound_18144", + "mw": 206.2 + }, + { + "smiles": "CCCCCCC(C)S", + "cid": 18145, + "name": "Compound_18145", + "mw": 146.3 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC", + "cid": 18146, + "name": "Compound_18146", + "mw": 948.6 + }, + { + "smiles": "CC(C(C1=CC(=CC=C1)O)O)NC", + "cid": 18147, + "name": "Compound_18147", + "mw": 181.23 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=CC(=CC=C1[N+](=O)[O-])[O-]", + "cid": 18148, + "name": "Compound_18148", + "mw": 380.57 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[La+3]", + "cid": 18149, + "name": "Compound_18149", + "mw": 328.0 + }, + { + "smiles": "C1CC(OC1)CCl", + "cid": 18150, + "name": "Compound_18150", + "mw": 120.58 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)NC(C)C)OC", + "cid": 18152, + "name": "Compound_18152", + "mw": 239.32 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC)Cl", + "cid": 18153, + "name": "Compound_18153", + "mw": 201.66 + }, + { + "smiles": "COC1=C(C=CC(=C1CC(=O)O)Cl)Cl", + "cid": 18154, + "name": "Compound_18154", + "mw": 235.07 + }, + { + "smiles": "CN1C(=O)C(=C(C1=O)Br)Br", + "cid": 18155, + "name": "Compound_18155", + "mw": 268.89 + }, + { + "smiles": "C1=CC(=CC(=C1)N2C(=O)C=CC2=O)N3C(=O)C=CC3=O", + "cid": 18156, + "name": "Compound_18156", + "mw": 268.23 + }, + { + "smiles": "CCCCCCCCCCCCNCCCCCCCCCCCC", + "cid": 18157, + "name": "Compound_18157", + "mw": 353.68 + }, + { + "smiles": "CC1=CC=[NH+]C2=CC=CC=C12.[Cl-]", + "cid": 18158, + "name": "Compound_18158", + "mw": 179.65 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N(C)C", + "cid": 18159, + "name": "Compound_18159", + "mw": 227.39 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC", + "cid": 18160, + "name": "Compound_18160", + "mw": 255.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2OC", + "cid": 18161, + "name": "Compound_18161", + "mw": 255.32 + }, + { + "smiles": "CC[N+](C)(CC)CC#N.[I-]", + "cid": 18162, + "name": "Compound_18162", + "mw": 254.12 + }, + { + "smiles": "C1CCN(CC1)CC#N", + "cid": 18164, + "name": "Compound_18164", + "mw": 124.19 + }, + { + "smiles": "CCNC1=CC=C(C=C1)NCC", + "cid": 18165, + "name": "Compound_18165", + "mw": 164.25 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2[N+](=O)[O-]", + "cid": 18166, + "name": "Compound_18166", + "mw": 270.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2Cl", + "cid": 18167, + "name": "Compound_18167", + "mw": 259.74 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 18168, + "name": "Compound_18168", + "mw": 239.32 + }, + { + "smiles": "C1=CC(=C(C=C1C=O)[N+](=O)[O-])O", + "cid": 18169, + "name": "Compound_18169", + "mw": 167.12 + }, + { + "smiles": "C1=CC=C(C=C1)CSC#N", + "cid": 18170, + "name": "Compound_18170", + "mw": 149.22 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]", + "cid": 18171, + "name": "Compound_18171", + "mw": 226.19 + }, + { + "smiles": "CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O", + "cid": 18172, + "name": "Compound_18172", + "mw": 312.45 + }, + { + "smiles": "CN1C2=CC=CC=C2N=C1C=NO", + "cid": 18173, + "name": "Compound_18173", + "mw": 175.19 + }, + { + "smiles": "C(#N)[S-].C(#N)[S-].[Co+2]", + "cid": 18174, + "name": "Compound_18174", + "mw": 175.1 + }, + { + "smiles": "CC(CCl)Br", + "cid": 18175, + "name": "Compound_18175", + "mw": 157.44 + }, + { + "smiles": "CC(CBr)Cl", + "cid": 18176, + "name": "Compound_18176", + "mw": 157.44 + }, + { + "smiles": "C(#N)C(Cl)Cl", + "cid": 18177, + "name": "Compound_18177", + "mw": 109.94 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)C3=CC=CC=C3", + "cid": 18178, + "name": "Compound_18178", + "mw": 208.3 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)Cl)Cl", + "cid": 18179, + "name": "Compound_18179", + "mw": 258.13 + }, + { + "smiles": "CCCC(=[NH2+])N.[Cl-]", + "cid": 18181, + "name": "Compound_18181", + "mw": 122.6 + }, + { + "smiles": "CCCC(=N)N", + "cid": 18182, + "name": "Compound_18182", + "mw": 86.14 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)Cl", + "cid": 18183, + "name": "Compound_18183", + "mw": 330.88 + }, + { + "smiles": "C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F", + "cid": 18184, + "name": "Compound_18184", + "mw": 538.07 + }, + { + "smiles": "C1CCC2(CCCCC2C1)C(=O)O", + "cid": 18185, + "name": "Compound_18185", + "mw": 182.26 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 18186, + "name": "Compound_18186", + "mw": 298.35 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)C", + "cid": 18187, + "name": "Compound_18187", + "mw": 253.35 + }, + { + "smiles": "CC(=O)NCCCC(=O)O", + "cid": 18189, + "name": "Compound_18189", + "mw": 145.16 + }, + { + "smiles": "CCCCCCCCCCCCCOS(=O)(=O)O", + "cid": 18191, + "name": "Compound_18191", + "mw": 280.43 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC=CC=C1.[I-]", + "cid": 18192, + "name": "Compound_18192", + "mw": 375.34 + }, + { + "smiles": "CO[Si](C)(C1=CC=CC=C1)OC", + "cid": 18193, + "name": "Compound_18193", + "mw": 182.29 + }, + { + "smiles": "C1=CC2=CC(=CC3=C2C(=C1)C(=O)OC3=O)[N+](=O)[O-]", + "cid": 18194, + "name": "Compound_18194", + "mw": 243.17 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)NCCSC(Cl)(Cl)Cl", + "cid": 18195, + "name": "Compound_18195", + "mw": 351.09 + }, + { + "smiles": "CN(C)CCN(C)CCN(C)C", + "cid": 18196, + "name": "Compound_18196", + "mw": 173.3 + }, + { + "smiles": "CC1=CC2=CC(=CC(=C2C=C1)C)C", + "cid": 18197, + "name": "Compound_18197", + "mw": 170.25 + }, + { + "smiles": "CC(C#CC(C)O)O", + "cid": 18198, + "name": "Compound_18198", + "mw": 114.14 + }, + { + "smiles": "CC(C)OO", + "cid": 18200, + "name": "Compound_18200", + "mw": 76.09 + }, + { + "smiles": "C[Hg].C[Hg+].[SH-]", + "cid": 18201, + "name": "Compound_18201", + "mw": 464.32 + }, + { + "smiles": "CCCCCCCC[SnH2]CCCCCCCC", + "cid": 18203, + "name": "Compound_18203", + "mw": 347.18 + }, + { + "smiles": "CN(C)CCOCCN(C)C", + "cid": 18204, + "name": "Compound_18204", + "mw": 160.26 + }, + { + "smiles": "C[N+](C)(C)CC1CO1.[Cl-]", + "cid": 18205, + "name": "Compound_18205", + "mw": 151.64 + }, + { + "smiles": "C1=C(NC=N1)[N+](=O)[O-]", + "cid": 18208, + "name": "Compound_18208", + "mw": 113.08 + }, + { + "smiles": "CN1C=C(N=C1)[N+](=O)[O-]", + "cid": 18209, + "name": "Compound_18209", + "mw": 127.1 + }, + { + "smiles": "CN1C=NC=C1[N+](=O)[O-]", + "cid": 18210, + "name": "Compound_18210", + "mw": 127.1 + }, + { + "smiles": "C1=C(SC(=N1)Br)[N+](=O)[O-]", + "cid": 18211, + "name": "Compound_18211", + "mw": 209.02 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC)OC", + "cid": 18212, + "name": "Compound_18212", + "mw": 197.24 + }, + { + "smiles": "COC=CC=C", + "cid": 18213, + "name": "Compound_18213", + "mw": 84.12 + }, + { + "smiles": "CCO[Si](C)(CCCCN)OCC", + "cid": 18214, + "name": "Compound_18214", + "mw": 205.37 + }, + { + "smiles": "C1CN=C(N1)CC2=CC=CC=C2C(F)(F)F", + "cid": 18215, + "name": "Compound_18215", + "mw": 228.22 + }, + { + "smiles": "CC1=CC=CC=C1CC2=NCCN2", + "cid": 18216, + "name": "Compound_18216", + "mw": 174.25 + }, + { + "smiles": "C1CN=C(N1)CC2=CC(=CC=C2)C(F)(F)F", + "cid": 18217, + "name": "Compound_18217", + "mw": 228.22 + }, + { + "smiles": "C1CN=C(N1)CC2=CC=C(C=C2)C(F)(F)F", + "cid": 18218, + "name": "Compound_18218", + "mw": 228.22 + }, + { + "smiles": "CC1=CC=C(C=C1)CC2=NCCN2", + "cid": 18219, + "name": "Compound_18219", + "mw": 174.25 + }, + { + "smiles": "CC(C)NNC(=O)C1=CN=CC=C1", + "cid": 18220, + "name": "Compound_18220", + "mw": 179.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CCC2=CC=CC=C2.[Br-]", + "cid": 18221, + "name": "Compound_18221", + "mw": 391.35 + }, + { + "smiles": "C(=O)C(Br)Br", + "cid": 18223, + "name": "Compound_18223", + "mw": 201.84 + }, + { + "smiles": "CCN(CC)CCOC1CCC2=CCC3C4CCC(=O)C4(CCC3C2(C1)C)C.Cl", + "cid": 18224, + "name": "Compound_18224", + "mw": 424.07 + }, + { + "smiles": "CCN(CC)CCOC1CCC2=CCC3C4CCC(=O)C4(CCC3C2(C1)C)C", + "cid": 18225, + "name": "Compound_18225", + "mw": 387.61 + }, + { + "smiles": "C1CC(=O)N(C2=CC=CC=C21)CC[NH+]3CCOCC3.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 18226, + "name": "Compound_18226", + "mw": 489.44 + }, + { + "smiles": "C1CC(=O)N(C2=CC=CC=C21)CCN3CCOCC3", + "cid": 18227, + "name": "Compound_18227", + "mw": 260.34 + }, + { + "smiles": "C[NH+](C)CCN1C(=O)CCC2=CC=CC=C21.[Cl-]", + "cid": 18228, + "name": "Compound_18228", + "mw": 254.76 + }, + { + "smiles": "CN(C)CCN1C(=O)CCC2=CC=CC=C21", + "cid": 18229, + "name": "Compound_18229", + "mw": 218.3 + }, + { + "smiles": "CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C", + "cid": 18230, + "name": "Compound_18230", + "mw": 203.24 + }, + { + "smiles": "C1CCN(CC1)CCO", + "cid": 18232, + "name": "Compound_18232", + "mw": 129.2 + }, + { + "smiles": "C1COC(=O)CO1", + "cid": 18233, + "name": "Compound_18233", + "mw": 102.09 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)C#N", + "cid": 18234, + "name": "Compound_18234", + "mw": 142.16 + }, + { + "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18235, + "name": "Compound_18235", + "mw": 361.87 + }, + { + "smiles": "CN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18236, + "name": "Compound_18236", + "mw": 325.41 + }, + { + "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18237, + "name": "Compound_18237", + "mw": 375.9 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18238, + "name": "Compound_18238", + "mw": 339.44 + }, + { + "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 18239, + "name": "Compound_18239", + "mw": 389.92 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 18240, + "name": "Compound_18240", + "mw": 353.46 + }, + { + "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Cl-]", + "cid": 18241, + "name": "Compound_18241", + "mw": 403.95 + }, + { + "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", + "cid": 18242, + "name": "Compound_18242", + "mw": 367.49 + }, + { + "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Cl-]", + "cid": 18243, + "name": "Compound_18243", + "mw": 417.98 + }, + { + "smiles": "CCCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", + "cid": 18244, + "name": "Compound_18244", + "mw": 381.52 + }, + { + "smiles": "CC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18245, + "name": "Compound_18245", + "mw": 389.92 + }, + { + "smiles": "CCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18246, + "name": "Compound_18246", + "mw": 353.46 + }, + { + "smiles": "CCC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18247, + "name": "Compound_18247", + "mw": 403.95 + }, + { + "smiles": "CCCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18248, + "name": "Compound_18248", + "mw": 367.49 + }, + { + "smiles": "CC(C)[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18249, + "name": "Compound_18249", + "mw": 403.95 + }, + { + "smiles": "CC(C)N1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18250, + "name": "Compound_18250", + "mw": 367.49 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C(C)C.[Cl-]", + "cid": 18251, + "name": "Compound_18251", + "mw": 417.98 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C(C)C", + "cid": 18252, + "name": "Compound_18252", + "mw": 381.52 + }, + { + "smiles": "C[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18253, + "name": "Compound_18253", + "mw": 375.9 + }, + { + "smiles": "CN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18254, + "name": "Compound_18254", + "mw": 339.44 + }, + { + "smiles": "CC[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18255, + "name": "Compound_18255", + "mw": 389.92 + }, + { + "smiles": "CCN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18256, + "name": "Compound_18256", + "mw": 353.46 + }, + { + "smiles": "C[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18257, + "name": "Compound_18257", + "mw": 389.92 + }, + { + "smiles": "CN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18258, + "name": "Compound_18258", + "mw": 353.46 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH2+]C.[Cl-]", + "cid": 18259, + "name": "Compound_18259", + "mw": 349.86 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCNC", + "cid": 18260, + "name": "Compound_18260", + "mw": 313.4 + }, + { + "smiles": "CC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 18261, + "name": "Compound_18261", + "mw": 363.89 + }, + { + "smiles": "CCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 18262, + "name": "Compound_18262", + "mw": 327.42 + }, + { + "smiles": "CC[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 18263, + "name": "Compound_18263", + "mw": 377.91 + }, + { + "smiles": "CCN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 18264, + "name": "Compound_18264", + "mw": 341.45 + }, + { + "smiles": "CC(C)[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 18265, + "name": "Compound_18265", + "mw": 377.91 + }, + { + "smiles": "CC(C)N(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 18266, + "name": "Compound_18266", + "mw": 341.45 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C(C)C.[Cl-]", + "cid": 18267, + "name": "Compound_18267", + "mw": 391.94 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C(C)C", + "cid": 18268, + "name": "Compound_18268", + "mw": 355.48 + }, + { + "smiles": "CC(=O)[C@@]12[C@@H](CC3C1(CC(C4C3C[C@@H](C5=CC(CCC45C)OC(=O)C)F)O)C)OC(O2)(C)C", + "cid": 18269, + "name": "Compound_18269", + "mw": 464.57 + }, + { + "smiles": "CC(=O)[C@]1(CC[C@@H]2C1(CC[C@H]3C2C=C(C4=C[C@H](CCC34C)OC(=O)C)Cl)C)OC(=O)C", + "cid": 18270, + "name": "Compound_18270", + "mw": 448.99 + }, + { + "smiles": "CCCCN(CCO)C1=CC=CC=C1", + "cid": 18271, + "name": "Compound_18271", + "mw": 193.29 + }, + { + "smiles": "CC1=C2C(=CC=C1)SC=N2", + "cid": 18272, + "name": "Compound_18272", + "mw": 149.22 + }, + { + "smiles": "C=CC1CC2CC1C=C2", + "cid": 18273, + "name": "Compound_18273", + "mw": 120.19 + }, + { + "smiles": "CC1CC2(CC(OC2=O)C)C(=O)O1", + "cid": 18274, + "name": "Compound_18274", + "mw": 184.19 + }, + { + "smiles": "C1(=C(NC(=O)NC1=O)[O-])N=C2C(=O)NC(=O)NC2=O.[NH4+]", + "cid": 18275, + "name": "Compound_18275", + "mw": 284.19 + }, + { + "smiles": "C1(=C(NC(=O)NC1=O)O)N=C2C(=O)NC(=O)NC2=O", + "cid": 18276, + "name": "Compound_18276", + "mw": 267.16 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 18277, + "name": "Compound_18277", + "mw": 624.56 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 18278, + "name": "Compound_18278", + "mw": 580.6 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)O)S(=O)(=O)O", + "cid": 18279, + "name": "Compound_18279", + "mw": 280.39 + }, + { + "smiles": "CC(C)C(C)C(C)(C)O", + "cid": 18280, + "name": "Compound_18280", + "mw": 130.23 + }, + { + "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCO", + "cid": 18281, + "name": "Compound_18281", + "mw": 406.6 + }, + { + "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO", + "cid": 18282, + "name": "Compound_18282", + "mw": 450.66 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO", + "cid": 18283, + "name": "Compound_18283", + "mw": 224.22 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1)C=CC3=[N+](C4=CC=CC=C4C3(C)C)C.[Cl-]", + "cid": 18284, + "name": "Compound_18284", + "mw": 350.89 + }, + { + "smiles": "C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N", + "cid": 18286, + "name": "Compound_18286", + "mw": 258.15 + }, 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"CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-]", + "cid": 18295, + "name": "Compound_18295", + "mw": 506.48 + }, + { + "smiles": "CC(=C)C(=O)OCC(CBr)Br", + "cid": 18297, + "name": "Compound_18297", + "mw": 285.96 + }, + { + "smiles": "C=CC(=O)OC1CCCCC1", + "cid": 18298, + "name": "Compound_18298", + "mw": 154.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC(=O)C4=CC=CC5=C4C3=C(C2=O)C=C5", + "cid": 18299, + "name": "Compound_18299", + "mw": 282.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=C4C(=O)C=CC5=C4C3=C(C2=O)C=C5", + "cid": 18300, + "name": "Compound_18300", + "mw": 282.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O", + "cid": 18301, + "name": "Compound_18301", + "mw": 282.3 + }, + { + "smiles": "C(CO)C(CO)O", + "cid": 18302, + "name": "Compound_18302", + "mw": 106.12 + }, + { + "smiles": "CC1CC(=O)O1", + "cid": 18303, + "name": "Compound_18303", + "mw": 86.09 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)Cl)NCCC", + "cid": 18304, + "name": "Compound_18304", + "mw": 229.71 + }, + { + "smiles": "CCN1C2=CC=CC=C2SC1=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]", + "cid": 18305, + "name": "Compound_18305", + "mw": 544.53 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 18307, + "name": "Compound_18307", + "mw": 731.72 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)O)C=CC=C3S(=O)(=O)O", + "cid": 18308, + "name": "Compound_18308", + "mw": 687.76 + }, + { + "smiles": "CC1CCCC(C1)(C)C", + "cid": 18309, + "name": "Compound_18309", + "mw": 126.24 + }, + { + "smiles": "C1=CC2=C3C(=C1)C(=O)C4=CC=CC5=C4C3=C(C=C2)C=C5", + "cid": 18310, + "name": "Compound_18310", + "mw": 254.29 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC=C4C3=O", + "cid": 18311, + "name": "Compound_18311", + "mw": 230.27 + }, + { + "smiles": "CCC(CC)CC(C)C", + "cid": 18312, + "name": "Compound_18312", + "mw": 128.26 + }, + { + "smiles": "CCCC(C)(CC)CC", + "cid": 18313, + "name": "Compound_18313", + "mw": 128.26 + }, + { + "smiles": "CCC(C)C(CC)CC", + "cid": 18314, + "name": "Compound_18314", + "mw": 128.26 + }, + { + "smiles": "CCCCOC(=S)SCCSC(=S)OCCCC", + "cid": 18315, + "name": "Compound_18315", + "mw": 326.57 + }, + { + "smiles": "CCCCCCCCCCCCCOC(=O)C=C", + "cid": 18316, + "name": "Compound_18316", + "mw": 254.41 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O", + "cid": 18317, + "name": "Compound_18317", + "mw": 378.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[Hg]Cl)O", + "cid": 18318, + "name": "Compound_18318", + "mw": 483.32 + }, + { + "smiles": "CCCCCCCCCCCCS(=O)C", + "cid": 18319, + "name": "Compound_18319", + "mw": 232.43 + }, + { + "smiles": "CC(C)CCC(C)NC1=CC=C(C=C1)NC(C)CCC(C)C", + "cid": 18320, + "name": "Compound_18320", + "mw": 304.52 + }, + { + "smiles": "C1C(O1)C(Cl)(Cl)Cl", + "cid": 18321, + "name": "Compound_18321", + "mw": 161.42 + }, 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}, + { + "smiles": "CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)N", + "cid": 18331, + "name": "Compound_18331", + "mw": 226.32 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)O", + "cid": 18332, + "name": "Compound_18332", + "mw": 262.14 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N(CCCl)CCCl", + "cid": 18333, + "name": "Compound_18333", + "mw": 262.14 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N", + "cid": 18334, + "name": "Compound_18334", + "mw": 211.22 + }, + { + "smiles": "CCCCCCCCCCCCOCCOCCOS(=O)(=O)O", + "cid": 18336, + "name": "Compound_18336", + "mw": 354.51 + }, + { + "smiles": "C(=C[As]=O)Cl", + "cid": 18337, + "name": "Compound_18337", + "mw": 152.41 + }, + { + "smiles": "C1CCN(CC1)CCC#N", + "cid": 18338, + "name": "Compound_18338", + "mw": 138.21 + }, + { + "smiles": "B(CCCCCCCCC)(O)O", + "cid": 18339, + "name": "Compound_18339", + "mw": 172.08 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O.Cl", + "cid": 18340, + "name": "Compound_18340", + "mw": 290.75 + }, + { + "smiles": "CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)CCC5([C@]4(C(CC3([C@@]2(O1)C(=O)CCl)C)O)F)C)C", + "cid": 18342, + "name": "Compound_18342", + "mw": 454.97 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O", + "cid": 18343, + "name": "Compound_18343", + "mw": 246.19 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Fe+2]", + "cid": 18344, + "name": "Compound_18344", + "mw": 173.93 + }, + { + "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C(C)[NH+]2CCCCC2)C.[O-]Cl(=O)(=O)=O", + "cid": 18345, + "name": "Compound_18345", + "mw": 446.93 + }, + { + "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C(C)N2CCCCC2)C", + "cid": 18346, + "name": "Compound_18346", + "mw": 346.47 + }, + { + "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CNC2CCCCC2)C", + "cid": 18347, + "name": "Compound_18347", + "mw": 346.47 + }, + { + "smiles": "CCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CN(CC)CC)C", + "cid": 18348, + "name": "Compound_18348", + "mw": 320.43 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C(=O)OCC)C", + "cid": 18349, + "name": "Compound_18349", + "mw": 306.41 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)C[NH+](CC)CC)C.[Cl-]", + "cid": 18350, + "name": "Compound_18350", + "mw": 370.92 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=C(C(=C1)C)NC(=O)CN(CC)CC)C", + "cid": 18351, + "name": "Compound_18351", + "mw": 334.46 + }, + { + "smiles": "[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.N", + "cid": 18352, + "name": "Compound_18352", + "mw": 167.12 + }, + { + "smiles": "CCOP(=O)(OCC)OC(=O)C", + "cid": 18353, + "name": "Compound_18353", + "mw": 196.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)Cl", + "cid": 18354, + "name": "Compound_18354", + "mw": 214.65 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O", + "cid": 18355, + "name": "Compound_18355", + "mw": 237.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]", + "cid": 18356, + "name": "Compound_18356", + "mw": 225.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)N", + "cid": 18357, + "name": "Compound_18357", + "mw": 195.22 + }, + { + "smiles": "C1=CC(=CN=C1)CCl", + "cid": 18358, + "name": "Compound_18358", + "mw": 127.57 + }, + { + "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CCCN(CC)CC", + "cid": 18359, + "name": "Compound_18359", + "mw": 296.84 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC2CO2", + "cid": 18360, + "name": "Compound_18360", + "mw": 206.28 + }, + { + "smiles": "CC(C)[N+](C)(CCN(C1CCCCC1)C2=CC=CC=C2)C(C)C.[I-]", + "cid": 18361, + "name": "Compound_18361", + "mw": 444.44 + }, + { + "smiles": "C1C2C3C(C1C(C2O)O)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 18363, + "name": "Compound_18363", + "mw": 398.93 + }, + { + "smiles": "C(C(=O)O)(C(=O)O)F", + "cid": 18365, + "name": "Compound_18365", + "mw": 122.05 + }, + { + "smiles": "CC(=O)OCC(CC(C(C(F)(F)F)(F)F)(F)F)I", + "cid": 18366, + "name": "Compound_18366", + "mw": 396.04 + }, + { + "smiles": "C1CN(CCC1(C2=CC=CC=C2)O)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 18367, + "name": "Compound_18367", + "mw": 341.43 + }, + { + "smiles": "CS(=O)(=O)C1=CC=CC=C1", + "cid": 18369, + "name": "Compound_18369", + "mw": 156.21 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]", + "cid": 18370, + "name": "Compound_18370", + "mw": 181.15 + }, + { + "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", + "cid": 18371, + "name": "Compound_18371", + "mw": 181.15 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 18372, + "name": "Compound_18372", + "mw": 343.82 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)Cl", + "cid": 18373, + "name": "Compound_18373", + "mw": 412.71 + }, + { + "smiles": "C1CC(CCC1N)N", + "cid": 18374, + "name": "Compound_18374", + "mw": 114.19 + }, + { + "smiles": "CC[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 18375, + "name": "Compound_18375", + "mw": 417.98 + }, + { + "smiles": "CCN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 18376, + "name": "Compound_18376", + "mw": 381.52 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I", + "cid": 18377, + "name": "Compound_18377", + "mw": 662.0 + }, + { + "smiles": "CCCCC(CCCC)C(=O)O", + "cid": 18379, + "name": "Compound_18379", + "mw": 172.27 + }, + { + "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCC(=O)O", + "cid": 18380, + "name": "Compound_18380", + "mw": 278.39 + }, + { + "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", + "cid": 18381, + "name": "Compound_18381", + "mw": 470.33 + }, + { + "smiles": "CCC1=CC(=C(C=C1)Cl)NC(=O)CN(CC)CC", + "cid": 18382, + "name": "Compound_18382", + "mw": 268.79 + }, + { + "smiles": "CCC1=CC(=C(C=C1)OC)NC(=O)CN(CC)CC", + "cid": 18383, + "name": "Compound_18383", + "mw": 264.37 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC=C2", + "cid": 18384, + "name": "Compound_18384", + "mw": 228.25 + }, + { + "smiles": "C1CCC(CC1)NCCCNC(=O)C(C2=CC=CC=C2)O", + "cid": 18385, + "name": "Compound_18385", + "mw": 290.41 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C", + "cid": 18386, + "name": "Compound_18386", + "mw": 276.34 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N)I)C(=O)O)I", + "cid": 18387, + "name": "Compound_18387", + "mw": 514.83 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CC(=O)O)I)I", + "cid": 18388, + "name": "Compound_18388", + "mw": 570.89 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N)I)CC(=O)O)I", + "cid": 18389, + "name": "Compound_18389", + "mw": 528.85 + }, + { + "smiles": "CN(C)CCC(CCN(C)C)(C1=CC=CC=C1)C(=O)N", + "cid": 18390, + "name": "Compound_18390", + "mw": 277.41 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)SC", + "cid": 18391, + "name": "Compound_18391", + "mw": 154.23 + }, + { + "smiles": "COCCOC(=O)C=C", + "cid": 18392, + "name": "Compound_18392", + "mw": 130.14 + }, + { + "smiles": "CC(C)(C)CCCO", + "cid": 18393, + "name": "Compound_18393", + "mw": 116.2 + }, + { + "smiles": "C[Si](C)(C)CCCCOC(=O)N", + "cid": 18394, + "name": "Compound_18394", + "mw": 189.33 + }, + { + "smiles": "CC(C)(C)CCCCOC(=O)N", + "cid": 18395, + "name": "Compound_18395", + "mw": 173.26 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC", + "cid": 18397, + "name": "Compound_18397", + "mw": 384.43 + }, + { + "smiles": "CC1(CCC(=O)O1)C", + "cid": 18398, + "name": "Compound_18398", + "mw": 114.14 + }, + { + "smiles": "C[Si](C)(C)CCOC(=O)N", + "cid": 18399, + "name": "Compound_18399", + "mw": 161.28 + }, + { + "smiles": "CC(C)(C)CCOC(=O)N", + "cid": 18400, + "name": "Compound_18400", + "mw": 145.2 + }, + { + "smiles": "CCCCC(C)(C)COC(=O)N", + "cid": 18401, + "name": "Compound_18401", + "mw": 173.26 + }, + { + "smiles": "CCC(C)(C)COC(=O)N", + "cid": 18402, + "name": "Compound_18402", + "mw": 145.2 + }, + { + "smiles": "CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C#CCl)O", + "cid": 18403, + "name": "Compound_18403", + "mw": 330.85 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C=S)N=C=S", + "cid": 18404, + "name": "Compound_18404", + "mw": 192.27 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC", + "cid": 18405, + "name": "Compound_18405", + "mw": 278.35 + }, + { + "smiles": "CCCOCC1CO1", + "cid": 18406, + "name": "Compound_18406", + "mw": 116.16 + }, + { + "smiles": "CC(=O)CCCC(=O)O", + "cid": 18407, + "name": "Compound_18407", + "mw": 130.14 + }, + { + "smiles": "C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 18408, + "name": "Compound_18408", + "mw": 259.29 + }, + { + "smiles": "C1CCC(CC1)[NH2+]C2CCCCC2.N(=O)[O-]", + "cid": 18409, + "name": "Compound_18409", + "mw": 228.34 + }, + { + "smiles": "C1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CCC4C(C3)O4", + "cid": 18410, + "name": "Compound_18410", + "mw": 366.45 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)O", + "cid": 18411, + "name": "Compound_18411", + "mw": 233.22 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.[Cl-]", + "cid": 18412, + "name": "Compound_18412", + "mw": 405.97 + }, + { + "smiles": "COC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 18414, + "name": "Compound_18414", + "mw": 348.23 + }, + { + "smiles": "CC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 18415, + "name": "Compound_18415", + "mw": 332.23 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CN)[NH+](CCCl)CCCl.[Cl-]", + "cid": 18416, + "name": "Compound_18416", + "mw": 326.65 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CN)N(CCCl)CCCl", + "cid": 18417, + "name": "Compound_18417", + "mw": 290.19 + }, + { + "smiles": "CC12CC[C@H]3C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O", + "cid": 18418, + "name": "Compound_18418", + "mw": 286.37 + }, + { + "smiles": "CS(=O)(=O)[O-].C1CN=C([NH2+]1)CN(CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 18419, + "name": "Compound_18419", + "mw": 361.47 + }, + { + "smiles": "C[N+](C)(CCC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", + "cid": 18420, + "name": "Compound_18420", + "mw": 363.3 + }, + { + "smiles": "C[N+](C)(CCCC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", + "cid": 18422, + "name": "Compound_18422", + "mw": 377.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CCCC2=CC=CC=C2.[Br-]", + "cid": 18424, + "name": "Compound_18424", + "mw": 405.38 + }, + { + "smiles": "C[N+](C)(CC(=O)C1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Br-]", + "cid": 18426, + "name": "Compound_18426", + "mw": 377.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)C2=CC=CC=C2.[Br-]", + "cid": 18428, + "name": "Compound_18428", + "mw": 405.34 + }, + { + "smiles": "C1C(O1)CBr", + "cid": 18430, + "name": "Compound_18430", + "mw": 136.98 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCO", + "cid": 18431, + "name": "Compound_18431", + "mw": 340.64 + }, + { + "smiles": "CN(C)C(=O)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", + "cid": 18432, + "name": "Compound_18432", + "mw": 337.21 + }, + { + "smiles": "C[NH+](C)N1CCC2(CCCCC2)CC1.[Cl-]", + "cid": 18433, + "name": "Compound_18433", + "mw": 232.8 + }, + { + "smiles": "CN(C)N1CCC2(CCCCC2)CC1", + "cid": 18434, + "name": "Compound_18434", + "mw": 196.34 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[As]=O", + "cid": 18435, + "name": "Compound_18435", + "mw": 213.02 + }, + { + "smiles": "C1=CC(=CC=C1Cl)[As]=O", + "cid": 18436, + "name": "Compound_18436", + "mw": 202.47 + }, + { + "smiles": "C1=CC=C(C(=C1)Cl)[As]=O", + "cid": 18437, + "name": "Compound_18437", + "mw": 202.47 + }, + { + "smiles": "CC(=O)C1[C@@H](CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)SC", + "cid": 18438, + "name": "Compound_18438", + "mw": 360.56 + }, + { + "smiles": "CC[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18439, + "name": "Compound_18439", + "mw": 403.95 + }, + { + "smiles": "CCN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18440, + "name": "Compound_18440", + "mw": 367.49 + }, + { + "smiles": "C[NH2+]CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 18441, + "name": "Compound_18441", + "mw": 335.83 + }, + { + "smiles": "CNCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 18442, + "name": "Compound_18442", + "mw": 299.37 + }, + { + "smiles": "CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CCCC4)C", + "cid": 18443, + "name": "Compound_18443", + "mw": 372.55 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)N=C=S", + "cid": 18444, + "name": "Compound_18444", + "mw": 192.24 + }, + { + "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 18445, + "name": "Compound_18445", + "mw": 375.9 + }, + { + "smiles": "CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC", + "cid": 18446, + "name": "Compound_18446", + "mw": 339.44 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCC[NH+](C3)C.[Cl-]", + "cid": 18447, + "name": "Compound_18447", + "mw": 389.92 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCCN(C3)C", + "cid": 18448, + "name": "Compound_18448", + "mw": 353.46 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(C(=N2)CBr)CBr", + "cid": 18449, + "name": "Compound_18449", + "mw": 316.0 + }, + { + "smiles": "COC1=NC(=NC(=N1)Cl)OC", + "cid": 18450, + "name": "Compound_18450", + "mw": 175.57 + }, + { + "smiles": "CCO[As](C1=CC=CC=C1)OCC", + "cid": 18451, + "name": "Compound_18451", + "mw": 242.15 + }, + { + "smiles": "C1=C(C(=CS1)Br)Br", + "cid": 18452, + "name": "Compound_18452", + "mw": 241.94 + }, + { + "smiles": "C1=C(SC(=C1)Br)Br", + "cid": 18453, + "name": "Compound_18453", + "mw": 241.93 + }, + { + "smiles": "CCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 18454, + "name": "Compound_18454", + "mw": 405.97 + }, + { + "smiles": "CCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 18455, + "name": "Compound_18455", + "mw": 369.51 + }, + { + "smiles": "CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 18456, + "name": "Compound_18456", + "mw": 419.99 + }, + { + "smiles": "CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 18457, + "name": "Compound_18457", + "mw": 383.53 + }, + { + "smiles": "CCC=C(C)C(=O)O", + "cid": 18458, + "name": "Compound_18458", + "mw": 114.14 + }, + { + "smiles": "CCCOC(=O)C1=CC(=CC=C1)C(=O)OCCC", + "cid": 18459, + "name": "Compound_18459", + "mw": 250.29 + }, + { + "smiles": "CCCCS(=O)(=O)N", + "cid": 18460, + "name": "Compound_18460", + "mw": 137.2 + }, + { + "smiles": "C(CCCl)CS(=O)(=O)N", + "cid": 18461, + "name": "Compound_18461", + "mw": 171.65 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C", + "cid": 18462, + "name": "Compound_18462", + "mw": 232.3 + }, + { + "smiles": "C1CC2CC1C3C2O3", + "cid": 18463, + "name": "Compound_18463", + "mw": 110.16 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)O)Br)Br", + "cid": 18464, + "name": "Compound_18464", + "mw": 295.91 + }, + { + "smiles": "C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O", + "cid": 18465, + "name": "Compound_18465", + "mw": 322.27 + }, + { + "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=CC=C1", + "cid": 18466, + "name": "Compound_18466", + "mw": 256.33 + }, + { + "smiles": "COC1=NC=CN=C1", + "cid": 18467, + "name": "Compound_18467", + "mw": 110.12 + }, + { + "smiles": "COCC1[C@H](C(C([C@@H](O1)OC)OC)OC)OC", + "cid": 18468, + "name": "Compound_18468", + "mw": 250.29 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=CC=C(N2C3=CC=CC=C3OC)CCC(=O)O", + "cid": 18469, + "name": "Compound_18469", + "mw": 351.4 + }, + { + "smiles": "C1=CC=C(C=C1)C[Sn](CC2=CC=CC=C2)(CC3=CC=CC=C3)Cl", + "cid": 18470, + "name": "Compound_18470", + "mw": 427.56 + }, + { + "smiles": "CCCCCCCCCCCCCCCCN.F", + "cid": 18471, + "name": "Compound_18471", + "mw": 261.47 + }, + { + "smiles": "CCOC(=O)CCCCl", + "cid": 18474, + "name": "Compound_18474", + "mw": 150.61 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)C(=O)OC2=CC=CC=C2", + "cid": 18475, + "name": "Compound_18475", + "mw": 242.23 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)COC3=C(C=C(C=C3)Cl)Cl", + "cid": 18476, + "name": "Compound_18476", + "mw": 293.15 + }, + { + "smiles": "CC=C[N+](=O)[O-]", + "cid": 18477, + "name": "Compound_18477", + "mw": 87.08 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OC(=O)OC3=CC=CC4=CC=CC=C43", + "cid": 18478, + "name": "Compound_18478", + "mw": 314.34 + }, + { + "smiles": "CC(C)C(=O)C=CC1=CC=CC=C1", + "cid": 18479, + "name": "Compound_18479", + "mw": 174.24 + }, + { + "smiles": "CC(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 18480, + "name": "Compound_18480", + "mw": 190.2 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 18481, + "name": "Compound_18481", + "mw": 310.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCCCl)CC2=CC=CC=C2", + "cid": 18482, + "name": "Compound_18482", + "mw": 273.81 + }, + { + "smiles": "C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F.Cl.Cl", + "cid": 18483, + "name": "Compound_18483", + "mw": 363.3 + }, + { + "smiles": "C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 18484, + "name": "Compound_18484", + "mw": 290.38 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 18485, + "name": "Compound_18485", + "mw": 264.11 + }, + { + "smiles": "[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.N.N", + "cid": 18486, + "name": "Compound_18486", + "mw": 184.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N.Cl", + "cid": 18487, + "name": "Compound_18487", + "mw": 178.06 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1C)O", + "cid": 18488, + "name": "Compound_18488", + "mw": 236.31 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=C(C=C1)Br)O", + "cid": 18489, + "name": "Compound_18489", + "mw": 301.18 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1)O", + "cid": 18490, + "name": "Compound_18490", + "mw": 222.29 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=CC(=C1)C)O", + "cid": 18491, + "name": "Compound_18491", + "mw": 236.31 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=C(C=C1)C)O", + "cid": 18492, + "name": "Compound_18492", + "mw": 236.31 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 18493, + "name": "Compound_18493", + "mw": 422.36 + }, + { + "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 18494, + "name": "Compound_18494", + "mw": 516.31 + }, + { + "smiles": "C1=CC(=NC=C1C(=O)O)N", + "cid": 18496, + "name": "Compound_18496", + "mw": 138.13 + }, + { + "smiles": "CC(C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)O", + "cid": 18497, + "name": "Compound_18497", + "mw": 326.42 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2", + "cid": 18498, + "name": "Compound_18498", + "mw": 339.42 + }, + { + "smiles": "CC[N+](C)(C)CC1=CC=CC=C1Br.[Br-]", + "cid": 18499, + "name": "Compound_18499", + "mw": 323.07 + }, + { + "smiles": "C1=C(SC(=C1)Cl)Cl", + "cid": 18501, + "name": "Compound_18501", + "mw": 153.03 + }, + { + "smiles": "C1CCC(CC1)N=C=O", + "cid": 18502, + "name": "Compound_18502", + "mw": 125.17 + }, + { + "smiles": "C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O", + "cid": 18503, + "name": "Compound_18503", + "mw": 210.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N2)C", + "cid": 18504, + "name": "Compound_18504", + "mw": 216.24 + }, + { + "smiles": "CC(CCl)(Cl)Cl", + "cid": 18505, + "name": "Compound_18505", + "mw": 147.43 + }, + { + "smiles": "CCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N", + "cid": 18506, + "name": "Compound_18506", + "mw": 363.37 + }, + { + "smiles": "COC1=C(C=CC2=CC=CC=C21)N", + "cid": 18507, + "name": "Compound_18507", + "mw": 173.21 + }, + { + "smiles": "CC(C)(C)C1CCCCC1", + "cid": 18508, + "name": "Compound_18508", + "mw": 140.27 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C(=C)C", + "cid": 18510, + "name": "Compound_18510", + "mw": 226.36 + }, + { + "smiles": "CCO[Si](C)(CCCN)OCC", + "cid": 18511, + "name": "Compound_18511", + "mw": 191.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC", + "cid": 18512, + "name": "Compound_18512", + "mw": 383.66 + }, + { + "smiles": "CC1=C(C=C(C=C1)N(CCO)CCO)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 18513, + "name": "Compound_18513", + "mw": 344.37 + }, + { + "smiles": "C1=CC(=C2C(=C1NCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCO", + "cid": 18514, + "name": "Compound_18514", + "mw": 358.35 + }, + { + "smiles": "CCCCC1=CC=CC=C1O", + "cid": 18515, + "name": "Compound_18515", + "mw": 150.22 + }, + { + "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl", + "cid": 18516, + "name": "Compound_18516", + "mw": 348.79 + }, + { + "smiles": "CC1(N=C(N=C(N1C2=CC(=CC(=C2)Cl)Cl)N)N)C", + "cid": 18517, + "name": "Compound_18517", + "mw": 286.17 + }, + { + "smiles": "C1C[NH2+]C(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O.[Cl-]", + "cid": 18518, + "name": "Compound_18518", + "mw": 323.78 + }, + { + "smiles": "C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O", + "cid": 18519, + "name": "Compound_18519", + "mw": 287.31 + }, + { + "smiles": "CN(C)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N", + "cid": 18520, + "name": "Compound_18520", + "mw": 277.73 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C", + "cid": 18521, + "name": "Compound_18521", + "mw": 170.23 + }, + { + "smiles": "CC1C(=O)CCO1", + "cid": 18522, + "name": "Compound_18522", + "mw": 100.12 + }, + { + "smiles": "CCOCCl", + "cid": 18523, + "name": "Compound_18523", + "mw": 94.54 + }, + { + "smiles": "C1COCCN1CCCN2CC3=CC=CC=C3C2", + "cid": 18524, + "name": "Compound_18524", + "mw": 246.35 + }, + { + "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3=CC=CC=C3C2)C.[I-].[I-]", + "cid": 18525, + "name": "Compound_18525", + "mw": 530.23 + }, + { + "smiles": "C1CCCN(CC1)CCC(=NO)N", + "cid": 18528, + "name": "Compound_18528", + "mw": 185.27 + }, + { + "smiles": "C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br", + "cid": 18529, + "name": "Compound_18529", + "mw": 641.7 + }, + { + "smiles": "CC(=O)N(C)C=C", + "cid": 18530, + "name": "Compound_18530", + "mw": 99.13 + }, + { + "smiles": "CCN(C=C)C(=O)C", + "cid": 18531, + "name": "Compound_18531", + "mw": 113.16 + }, + { + "smiles": "CC1=[N+](C2CCC1(C3=CC=CC=C23)C4=CC=CC=C4)C.[Cl-]", + "cid": 18532, + "name": "Compound_18532", + "mw": 297.83 + }, + { + "smiles": "CC12COP(=S)(OC1)OC2", + "cid": 18534, + "name": "Compound_18534", + "mw": 180.16 + }, + { + "smiles": "CC[NH+](CC)CC#CC(C1CCCC1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 18535, + "name": "Compound_18535", + "mw": 321.89 + }, + { + "smiles": "CCN(CC)CC#CC(C1CCCC1)(C2=CC=CC=C2)O", + "cid": 18536, + "name": "Compound_18536", + "mw": 285.43 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)[NH3+].[Cl-]", + "cid": 18537, + "name": "Compound_18537", + "mw": 233.7 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)N", + "cid": 18538, + "name": "Compound_18538", + "mw": 197.23 + }, + { + "smiles": "C1CCC2=C(C1)C=C3C=CC=C(C3=N2)N", + "cid": 18539, + "name": "Compound_18539", + "mw": 198.27 + }, + { + "smiles": "C[N+](C)(C)CCOCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.[I-]", + "cid": 18540, + "name": "Compound_18540", + "mw": 483.43 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", + "cid": 18542, + "name": "Compound_18542", + "mw": 473.57 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=CC(=O)[O-])C(=O)O", + "cid": 18543, + "name": "Compound_18543", + "mw": 499.6 + }, + { + "smiles": "COC1=CC=CC(=C1)NC=NC2=CC(=CC=C2)OC", + "cid": 18544, + "name": "Compound_18544", + "mw": 256.31 + }, + { + "smiles": "C1(=C(C(C1=O)(Cl)Cl)Cl)Cl", + "cid": 18545, + "name": "Compound_18545", + "mw": 205.86 + }, + { + "smiles": "CCCN(C1=C(N=CO1)C)C(=O)OCC", + "cid": 18546, + "name": "Compound_18546", + "mw": 212.25 + }, + { + "smiles": "CC(C(=O)O)NCC1=CC2=C(C=C1)OCO2", + "cid": 18547, + "name": "Compound_18547", + "mw": 223.23 + }, + { + "smiles": "CNC(CC1=CC=CC=C1)C2=CC=CO2", + "cid": 18548, + "name": "Compound_18548", + "mw": 201.27 + }, + { + "smiles": "CCCNC(CC1=CC=CC=C1)C2=CC=CO2", + "cid": 18549, + "name": "Compound_18549", + "mw": 229.32 + }, + { + "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl", + "cid": 18550, + "name": "Compound_18550", + "mw": 377.91 + }, + { + "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", + "cid": 18551, + "name": "Compound_18551", + "mw": 341.45 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4", + "cid": 18552, + "name": "Compound_18552", + "mw": 325.37 + }, + { + "smiles": "C1CCC(CC1)C2CC(C2)C(=O)O", + "cid": 18553, + "name": "Compound_18553", + "mw": 182.26 + }, + { + "smiles": "CCC1=CC=CO1", + "cid": 18554, + "name": "Compound_18554", + "mw": 96.13 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-]", + "cid": 18555, + "name": "Compound_18555", + "mw": 192.0 + }, + { + "smiles": "C1CC[NH+](C1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", + "cid": 18556, + "name": "Compound_18556", + "mw": 471.55 + }, + { + "smiles": "C1CCN(C1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", + "cid": 18557, + "name": "Compound_18557", + "mw": 381.52 + }, + { + "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)OCC[NH+]4CCOCC4.C(=O)(C(=O)[O-])O", + "cid": 18558, + "name": "Compound_18558", + "mw": 487.55 + }, + { + "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)OCCN4CCOCC4", + "cid": 18559, + "name": "Compound_18559", + "mw": 397.52 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", + "cid": 18560, + "name": "Compound_18560", + "mw": 445.51 + }, + { + "smiles": "CN(C)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32", + "cid": 18561, + "name": "Compound_18561", + "mw": 355.48 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O", + "cid": 18562, + "name": "Compound_18562", + "mw": 485.58 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)C(CC2CCCO2)CC3=CC=CC4=CC=CC=C43", + "cid": 18563, + "name": "Compound_18563", + "mw": 395.54 + }, + { + "smiles": "CCCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC.[Cl-]", + "cid": 18564, + "name": "Compound_18564", + "mw": 419.99 + }, + { + "smiles": "CCCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC", + "cid": 18565, + "name": "Compound_18565", + "mw": 383.53 + }, + { + "smiles": "C1CC(C1C#N)C#N", + "cid": 18566, + "name": "Compound_18566", + "mw": 106.13 + }, + { + "smiles": "C[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4=CC=CC=C4.[Cl-]", + "cid": 18567, + "name": "Compound_18567", + "mw": 451.99 + }, + { + "smiles": "CN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4=CC=CC=C4", + "cid": 18568, + "name": "Compound_18568", + "mw": 415.53 + }, + { + "smiles": "C1CC=C(C1)O", + "cid": 18569, + "name": "Compound_18569", + "mw": 84.12 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1C", + "cid": 18570, + "name": "Compound_18570", + "mw": 220.32 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1.[Cl-]", + "cid": 18571, + "name": "Compound_18571", + "mw": 242.75 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1", + "cid": 18572, + "name": "Compound_18572", + "mw": 206.29 + }, + { + "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 18573, + "name": "Compound_18573", + "mw": 361.91 + }, + { + "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 18574, + "name": "Compound_18574", + "mw": 325.45 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 18575, + "name": "Compound_18575", + "mw": 956.83 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O", + "cid": 18576, + "name": "Compound_18576", + "mw": 868.91 + }, + { + "smiles": "CC(C)(CCC(=O)C1=CC=C(C=C1)OC)C(C2=CC=C(C=C2)OC)N(C)C", + "cid": 18577, + "name": "Compound_18577", + "mw": 369.51 + }, + { + "smiles": "CC(C)(CCC(=O)C1=CC=CC=C1OC)C(C2=CC=CC=C2OC)N(C)C", + "cid": 18578, + "name": "Compound_18578", + "mw": 369.51 + }, + { + "smiles": "CC(C(C)(C)CCC(=O)C)N(C)C", + "cid": 18579, + "name": "Compound_18579", + "mw": 185.31 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C(C)(C)CCC(=O)C2=CC=C(C=C2)C)N(C)C", + "cid": 18580, + "name": "Compound_18580", + "mw": 337.51 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C(C)(C)CCC(=O)C2=CC=CC(=C2)C)N(C)C", + "cid": 18581, + "name": "Compound_18581", + "mw": 337.51 + }, + { + "smiles": "CC1=CC=CC=C1C(C(C)(C)CCC(=O)C2=CC=CC=C2C)N(C)C", + "cid": 18582, + "name": "Compound_18582", + "mw": 337.51 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F", + "cid": 18584, + "name": "Compound_18584", + "mw": 323.36 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(CC=C)C1=CC=CC2=CC=CC=C21", + "cid": 18585, + "name": "Compound_18585", + "mw": 325.45 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(CC1=CC=CO1)C2=CC=CC3=CC=CC=C32", + "cid": 18586, + "name": "Compound_18586", + "mw": 365.47 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)Br", + "cid": 18587, + "name": "Compound_18587", + "mw": 241.9 + }, + { + "smiles": "C1C(S1)CCl", + "cid": 18588, + "name": "Compound_18588", + "mw": 108.59 + }, + { + "smiles": "C[NH+](CC[NH+](CCCl)CCCl)CC1=CC=CC=C1.[Cl-].[Cl-]", + "cid": 18589, + "name": "Compound_18589", + "mw": 362.17 + }, + { + "smiles": "CN(CCN(CCCl)CCCl)CC1=CC=CC=C1", + "cid": 18590, + "name": "Compound_18590", + "mw": 289.25 + }, + { + "smiles": "CCCCCCC(C)C", + "cid": 18591, + "name": "Compound_18591", + "mw": 128.26 + }, + { + "smiles": "C=C=CCl", + "cid": 18592, + "name": "Compound_18592", + "mw": 74.51 + }, + { + "smiles": "CC1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)Cl", + "cid": 18593, + "name": "Compound_18593", + "mw": 271.7 + }, + { + "smiles": "CCCCCCC1=CC=CC=C1O", + "cid": 18594, + "name": "Compound_18594", + "mw": 178.28 + }, + { + "smiles": "CN(C)C(=S)[S-].[NH4+]", + "cid": 18595, + "name": "Compound_18595", + "mw": 138.26 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)C(C)C", + "cid": 18597, + "name": "Compound_18597", + "mw": 150.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(C)C)O", + "cid": 18598, + "name": "Compound_18598", + "mw": 150.22 + }, + { + "smiles": "C(C[C@@H](C(=O)O)N)C[NH3+].C([C@@H](C(=O)[O-])N)C(=O)O", + "cid": 18599, + "name": "Compound_18599", + "mw": 265.27 + }, + { + "smiles": "CCCC[Sn]CCCC.C(CSCSCCC(=O)O)C(=O)O", + "cid": 18600, + "name": "Compound_18600", + "mw": 457.25 + }, + { + "smiles": "C(CSCSCCC(=O)O)C(=O)O", + "cid": 18601, + "name": "Compound_18601", + "mw": 224.3 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)N)N", + "cid": 18602, + "name": "Compound_18602", + "mw": 167.22 + }, + { + "smiles": "C(C(=C(CO)Br)Br)O", + "cid": 18603, + "name": "Compound_18603", + "mw": 245.9 + }, + { + "smiles": "CCCCCCCCCCCCC1CO1", + "cid": 18604, + "name": "Compound_18604", + "mw": 212.38 + }, + { + "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC", + "cid": 18605, + "name": "Compound_18605", + "mw": 424.75 + }, + { + "smiles": "C1=COC(=C1)C=C(C#N)C#N", + "cid": 18606, + "name": "Compound_18606", + "mw": 144.13 + }, + { + "smiles": "C1=CC(=CC=C1C#CC(=O)O)Cl", + "cid": 18607, + "name": "Compound_18607", + "mw": 180.59 + }, + { + "smiles": "CCOC(=O)NNC(C)C1=CC=CC=C1", + "cid": 18608, + "name": "Compound_18608", + "mw": 208.26 + }, + { + "smiles": "CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC", + "cid": 18609, + "name": "Compound_18609", + "mw": 378.43 + }, + { + "smiles": "CCC(=O)OOC(=O)CC", + "cid": 18610, + "name": "Compound_18610", + "mw": 146.14 + }, + { + "smiles": "CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+].[Cl-]", + "cid": 18611, + "name": "Compound_18611", + "mw": 365.91 + }, + { + "smiles": "CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N", + "cid": 18612, + "name": "Compound_18612", + "mw": 329.45 + }, + { + "smiles": "C(=CC=O)C=CC=O", + "cid": 18613, + "name": "Compound_18613", + "mw": 110.11 + }, + { + "smiles": "COC(=O)CCCN", + "cid": 18614, + "name": "Compound_18614", + "mw": 117.15 + }, + { + "smiles": "C(CC(=O)N)CN", + "cid": 18615, + "name": "Compound_18615", + "mw": 102.14 + }, + { + "smiles": "C(#N)C(Br)Br", + "cid": 18617, + "name": "Compound_18617", + "mw": 198.84 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCCCCCCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 18618, + "name": "Compound_18618", + "mw": 1077.37 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O", + "cid": 18620, + "name": "Compound_18620", + "mw": 552.66 + }, + { + "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)SC", + "cid": 18621, + "name": "Compound_18621", + "mw": 248.24 + }, + { + "smiles": "C1NC(=O)C(N1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 18622, + "name": "Compound_18622", + "mw": 238.29 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC(CI)O", + "cid": 18624, + "name": "Compound_18624", + "mw": 352.13 + }, + { + "smiles": "CCC1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", + "cid": 18625, + "name": "Compound_18625", + "mw": 398.72 + }, + { + "smiles": "CCOC1=CC2=C(C=C1)C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4)OCC)S2", + "cid": 18626, + "name": "Compound_18626", + "mw": 384.48 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)N)[NH3+].[Br-]", + "cid": 18627, + "name": "Compound_18627", + "mw": 231.09 + }, + { + "smiles": "CC(=NO)C1CC2=CC=CC=C12", + "cid": 18628, + "name": "Compound_18628", + "mw": 161.2 + }, + { + "smiles": "CC(=CC(=O)C)O", + "cid": 18630, + "name": "Compound_18630", + "mw": 100.12 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1O)N=O", + "cid": 18631, + "name": "Compound_18631", + "mw": 176.17 + }, + { + "smiles": "CC1C(O1)C", + "cid": 18632, + "name": "Compound_18632", + "mw": 72.11 + }, + { + "smiles": "C(CC(=O)[O-])C(=O)[O-].[Co+2]", + "cid": 18633, + "name": "Compound_18633", + "mw": 175.0 + }, + { + "smiles": "CSCCC=O", + "cid": 18635, + "name": "Compound_18635", + "mw": 104.17 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 18636, + "name": "Compound_18636", + "mw": 459.75 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)C(=O)N", + "cid": 18637, + "name": "Compound_18637", + "mw": 226.15 + }, + { + "smiles": "C(=CC(=O)C(=O)O)C=CO", + "cid": 18639, + "name": "Compound_18639", + "mw": 142.11 + }, + { + "smiles": "CN1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O", + "cid": 18640, + "name": "Compound_18640", + "mw": 241.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C6=NC(=C54)C=C3)C(=O)C8=CC=CC=C8C7=O", + "cid": 18641, + "name": "Compound_18641", + "mw": 449.47 + }, + { + "smiles": "CCCN(CCC)CCN=C(N)N", + "cid": 18643, + "name": "Compound_18643", + "mw": 186.3 + }, + { + "smiles": "CCN(CC)CCN=C(N)N", + "cid": 18645, + "name": "Compound_18645", + "mw": 158.25 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", + "cid": 18646, + "name": "Compound_18646", + "mw": 238.24 + }, + { + "smiles": "CCCCC(CCC)C(=O)O", + "cid": 18647, + "name": "Compound_18647", + "mw": 158.24 + }, + { + "smiles": "CCCCCC(CC)C(=O)O", + "cid": 18648, + "name": "Compound_18648", + "mw": 158.24 + }, + { + "smiles": "CCOCN1CCCCC1", + "cid": 18649, + "name": "Compound_18649", + "mw": 143.23 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@H]4C3(CCC(=O)C4)C)C)O", + "cid": 18650, + "name": "Compound_18650", + "mw": 304.47 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC=CC4)C", + "cid": 18651, + "name": "Compound_18651", + "mw": 288.48 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)CN", + "cid": 18652, + "name": "Compound_18652", + "mw": 167.21 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O.Cl", + "cid": 18653, + "name": "Compound_18653", + "mw": 340.68 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O", + "cid": 18654, + "name": "Compound_18654", + "mw": 304.22 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(CC)CC", + "cid": 18655, + "name": "Compound_18655", + "mw": 383.56 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN(CC)CC", + "cid": 18656, + "name": "Compound_18656", + "mw": 382.58 + }, + { + "smiles": "CCC[NH2+]C(C)C(=O)NC1=C(C=C(C=C1C)C(=O)OCCC)C.[O-]Cl(=O)(=O)=O", + "cid": 18657, + "name": "Compound_18657", + "mw": 420.89 + }, + { + "smiles": "CCCNC(C)C(=O)NC1=C(C=C(C=C1C)C(=O)OCCC)C", + "cid": 18658, + "name": "Compound_18658", + "mw": 320.43 + }, + { + "smiles": "C[SiH](C)O[SiH](C)C", + "cid": 18659, + "name": "Compound_18659", + "mw": 134.33 + }, + { + "smiles": "C(C(C(=O)O)(Cl)Cl)Cl", + "cid": 18660, + "name": "Compound_18660", + "mw": 177.41 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]", + "cid": 18661, + "name": "Compound_18661", + "mw": 195.22 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1OCC#C", + "cid": 18662, + "name": "Compound_18662", + "mw": 205.21 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)(C)O", + "cid": 18663, + "name": "Compound_18663", + "mw": 164.25 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C.[Cl-]", + "cid": 18664, + "name": "Compound_18664", + "mw": 429.95 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C", + "cid": 18665, + "name": "Compound_18665", + "mw": 393.49 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C2CCCC2", + "cid": 18666, + "name": "Compound_18666", + "mw": 219.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=[N+]=[N-]", + "cid": 18667, + "name": "Compound_18667", + "mw": 146.15 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]", + "cid": 18669, + "name": "Compound_18669", + "mw": 462.65 + }, + { + "smiles": "CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O", + "cid": 18672, + "name": "Compound_18672", + "mw": 320.54 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N)N", + "cid": 18673, + "name": "Compound_18673", + "mw": 181.24 + }, + { + "smiles": "C[NH+](CCN[NH3+])CC1=CC(=CC=C1)OC.[Cl-].[Cl-]", + "cid": 18674, + "name": "Compound_18674", + "mw": 282.22 + }, + { + "smiles": "CN(CCNN)CC1=CC(=CC=C1)OC", + "cid": 18675, + "name": "Compound_18675", + "mw": 209.29 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)C[NH+](C)C.[Cl-]", + "cid": 18676, + "name": "Compound_18676", + "mw": 324.81 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)CN(C)C", + "cid": 18677, + "name": "Compound_18677", + "mw": 288.35 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CC2=CC=CC=C2", + "cid": 18678, + "name": "Compound_18678", + "mw": 296.45 + }, + { + "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].[K+]", + "cid": 18679, + "name": "Compound_18679", + "mw": 336.54 + }, + { + "smiles": "CCCCCCOP(=S)(OCCCCCC)S", + "cid": 18680, + "name": "Compound_18680", + "mw": 298.45 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH3+].[Cl-]", + "cid": 18681, + "name": "Compound_18681", + "mw": 143.62 + }, + { + "smiles": "CCOP(=S)(OCC)SC", + "cid": 18682, + "name": "Compound_18682", + "mw": 200.26 + }, + { + "smiles": "C[N+](C)(C)N.[I-]", + "cid": 18683, + "name": "Compound_18683", + "mw": 202.04 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CC(=O)NO", + "cid": 18685, + "name": "Compound_18685", + "mw": 207.27 + }, + { + "smiles": "CCOC(=O)C1CCCCC1", + "cid": 18686, + "name": "Compound_18686", + "mw": 156.22 + }, + { + "smiles": "CC(=C)CC1=CC=CC=C1", + "cid": 18687, + "name": "Compound_18687", + "mw": 132.21 + }, + { + "smiles": "C(C(CO)Cl)C(Cl)(Cl)Cl", + "cid": 18688, + "name": "Compound_18688", + "mw": 211.9 + }, + { + "smiles": "CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C", + "cid": 18689, + "name": "Compound_18689", + "mw": 338.4 + }, + { + "smiles": "COC1=CC2=CC3=CC=CC=C3N=C2C=C1", + "cid": 18690, + "name": "Compound_18690", + "mw": 209.25 + }, + { + "smiles": "CC(C)OC(=O)N(C)C1=CC=CC=C1", + "cid": 18691, + "name": "Compound_18691", + "mw": 193.25 + }, + { + "smiles": "C(C(CO)(CBr)CBr)O", + "cid": 18692, + "name": "Compound_18692", + "mw": 261.94 + }, + { + "smiles": "CCOC(C)C1=CC=CC=C1", + "cid": 18693, + "name": "Compound_18693", + "mw": 150.22 + }, + { + "smiles": "CCN(CC)CCC(=O)C", + "cid": 18694, + "name": "Compound_18694", + "mw": 143.23 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C", + "cid": 18695, + "name": "Compound_18695", + "mw": 268.32 + }, + { + "smiles": "CC(C)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 18696, + "name": "Compound_18696", + "mw": 208.3 + }, + { + "smiles": "C1CC2=CC=CC=C2N(CC1C3=CC=C(C=C3)Cl)CC4=NC=CN4", + "cid": 18697, + "name": "Compound_18697", + "mw": 337.85 + }, + { + "smiles": "CCCCC1CCCC(=O)O1", + "cid": 18698, + "name": "Compound_18698", + "mw": 156.22 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C(=O)O", + "cid": 18699, + "name": "Compound_18699", + "mw": 158.24 + }, + { + "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)N3CCCCC3", + "cid": 18700, + "name": "Compound_18700", + "mw": 272.39 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)O)OC)OC", + "cid": 18702, + "name": "Compound_18702", + "mw": 385.42 + }, + { + "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)Cl", + "cid": 18703, + "name": "Compound_18703", + "mw": 200.62 + }, + { + "smiles": "CC(C(=O)O)OC1=CC(=C(C=C1)Cl)Cl", + "cid": 18704, + "name": "Compound_18704", + "mw": 235.07 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC=N2)O", + "cid": 18705, + "name": "Compound_18705", + "mw": 171.2 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)O)[NH+](CCCl)CCCl.[Cl-]", + "cid": 18706, + "name": "Compound_18706", + "mw": 340.68 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1OC3=CC=C(C=C3)OCC", + "cid": 18707, + "name": "Compound_18707", + "mw": 353.47 + }, + { + "smiles": "C[NH+](C)CCOC1=CC2=C(C=C1)OCCO2.[Cl-]", + "cid": 18708, + "name": "Compound_18708", + "mw": 259.73 + }, + { + "smiles": "CN(C)CCOC1=CC2=C(C=C1)OCCO2", + "cid": 18709, + "name": "Compound_18709", + "mw": 223.27 + }, + { + "smiles": "CC1=C2C(CC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O", + "cid": 18710, + "name": "Compound_18710", + "mw": 284.36 + }, + { + "smiles": "CC(=CC(=O)OCC1=CC=C(C=C1)Cl)OP(=O)(OC)OC", + "cid": 18711, + "name": "Compound_18711", + "mw": 334.69 + }, + { + "smiles": "CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OC)C)C", + "cid": 18712, + "name": "Compound_18712", + "mw": 316.49 + }, + { + "smiles": "COCCC(C(=O)O)N", + "cid": 18713, + "name": "Compound_18713", + "mw": 133.15 + }, + { + "smiles": "CN1CC2=CC=CC=C2C(C3=CC=CC=C31)CCCN4CCCCC4", + "cid": 18715, + "name": "Compound_18715", + "mw": 334.51 + }, + { + "smiles": "CNCCCC1C2=CC=CC=C2CN(C3=CC=CC=C13)C", + "cid": 18717, + "name": "Compound_18717", + "mw": 280.42 + }, + { + "smiles": "C1CCC(CC1)NCCCN", + "cid": 18718, + "name": "Compound_18718", + "mw": 156.27 + }, + { + "smiles": "CC(CC1=CC=CC=C1)C(C(=O)NN)NC(=O)C", + "cid": 18719, + "name": "Compound_18719", + "mw": 249.31 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4O3", + "cid": 18720, + "name": "Compound_18720", + "mw": 239.23 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C", + "cid": 18721, + "name": "Compound_18721", + "mw": 396.35 + }, + { + "smiles": "CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC.[Cl-]", + "cid": 18722, + "name": "Compound_18722", + "mw": 515.09 + }, + { + "smiles": "CC(=O)CC(=O)CC1=CC=CC=C1", + "cid": 18723, + "name": "Compound_18723", + "mw": 176.22 + }, + { + "smiles": "C1CCC(CC1)N2CCCCC2", + "cid": 18724, + "name": "Compound_18724", + "mw": 167.3 + }, + { + "smiles": "CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC", + "cid": 18725, + "name": "Compound_18725", + "mw": 546.79 + }, + { + "smiles": "CCCC(CC)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 18726, + "name": "Compound_18726", + "mw": 419.99 + }, + { + "smiles": "CCCC(CC)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 18727, + "name": "Compound_18727", + "mw": 383.53 + }, + { + "smiles": "C1CC(C(CC1C(CBr)Br)Br)Br", + "cid": 18728, + "name": "Compound_18728", + "mw": 427.8 + }, + { + "smiles": "C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O", + "cid": 18730, + "name": "Compound_18730", + "mw": 389.39 + }, + { + "smiles": "C1=COC(=C1)C(=O)NN", + "cid": 18731, + "name": "Compound_18731", + "mw": 126.11 + }, + { + "smiles": "C[N+](C)(C)CC(CCl)O.[Cl-]", + "cid": 18732, + "name": "Compound_18732", + "mw": 188.1 + }, + { + "smiles": "CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC(=C)Br", + "cid": 18735, + "name": "Compound_18735", + "mw": 303.16 + }, + { + "smiles": "CC1=CC(=O)O[C@]2(C1)CC3CCC2CN3C", + "cid": 18736, + "name": "Compound_18736", + "mw": 221.3 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)[O-]", + "cid": 18739, + "name": "Compound_18739", + "mw": 257.46 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", + "cid": 18741, + "name": "Compound_18741", + "mw": 410.95 + }, + { + "smiles": "C[N+]1(CCCCC1)C.[I-]", + "cid": 18742, + "name": "Compound_18742", + "mw": 241.12 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)O", + "cid": 18744, + "name": "Compound_18744", + "mw": 226.28 + }, + { + "smiles": "CC(C)(C#N)C(C)(C)C#N", + "cid": 18745, + "name": "Compound_18745", + "mw": 136.2 + }, + { + "smiles": "C(=O)([O-])[O-].[Ni+2]", + "cid": 18746, + "name": "Compound_18746", + "mw": 118.7 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)C#N)Cl)O", + "cid": 18747, + "name": "Compound_18747", + "mw": 188.01 + }, + { + "smiles": "C1=CC(=C(C(=C1O)Cl)C#N)Cl", + "cid": 18748, + "name": "Compound_18748", + "mw": 188.01 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O", + "cid": 18749, + "name": "Compound_18749", + "mw": 207.01 + }, + { + "smiles": "C1=CC=C2C(=C1)C=NC=C2O", + "cid": 18750, + "name": "Compound_18750", + "mw": 145.16 + }, + { + "smiles": "COC(=O)NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 18751, + "name": "Compound_18751", + "mw": 260.23 + }, + { + "smiles": "COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N", + "cid": 18752, + "name": "Compound_18752", + "mw": 230.25 + }, + { + "smiles": "CN(C)CCNC1=NC=NC2=CC=CC=C21", + "cid": 18753, + "name": "Compound_18753", + "mw": 216.29 + }, + { + "smiles": "CCOP(=S)(OCC)[S-].[Na+]", + "cid": 18754, + "name": "Compound_18754", + "mw": 208.22 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", + "cid": 18755, + "name": "Compound_18755", + "mw": 338.36 + }, + { + "smiles": "CC(=CCC=C(C)C=C)C", + "cid": 18756, + "name": "Compound_18756", + "mw": 136.24 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 18757, + "name": "Compound_18757", + "mw": 270.34 + }, + { + "smiles": "CC12CCC3C(C1CCC2=NOC)CCC4=C3C=CC(=C4)O", + "cid": 18758, + "name": "Compound_18758", + "mw": 299.41 + }, + { + "smiles": "CC1=C2CC(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)O", + "cid": 18759, + "name": "Compound_18759", + "mw": 284.36 + }, + { + "smiles": "CC1=C2CC(=O)C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", + "cid": 18760, + "name": "Compound_18760", + "mw": 282.34 + }, + { + "smiles": "CC1=C2C=CC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", + "cid": 18761, + "name": "Compound_18761", + "mw": 266.34 + }, + { + "smiles": "CC1=C2CCC3=C2C(=CC4=C3C=C(C5=CC=CC=C54)O)C=C1", + "cid": 18762, + "name": "Compound_18762", + "mw": 284.36 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)SC)[N+](=O)[O-]", + "cid": 18763, + "name": "Compound_18763", + "mw": 277.24 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", + "cid": 18764, + "name": "Compound_18764", + "mw": 931.38 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C", + "cid": 18765, + "name": "Compound_18765", + "mw": 596.99 + }, + { + "smiles": "C(CCCCCCBr)CCCCCBr", + "cid": 18766, + "name": "Compound_18766", + "mw": 328.13 + }, + { + "smiles": "CC[N+](C)(CC)CCOCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.[I-]", + "cid": 18767, + "name": "Compound_18767", + "mw": 511.49 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[NH3+])CC=C4[C@@]3(CC[C@H](C4)[NH3+])C.[Cl-].[Cl-]", + "cid": 18769, + "name": "Compound_18769", + "mw": 361.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N", + "cid": 18771, + "name": "Compound_18771", + "mw": 296.33 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)CC(=O)NO", + "cid": 18772, + "name": "Compound_18772", + "mw": 207.27 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CC[C@@H](C4)O)C)O)C", + "cid": 18773, + "name": "Compound_18773", + "mw": 404.68 + }, + { + "smiles": "CC1=CC(=NN1)C2=CC=CC=C2", + "cid": 18774, + "name": "Compound_18774", + "mw": 158.2 + }, + { + "smiles": "CC(=O)OP(=S)(OC)OC", + "cid": 18775, + "name": "Compound_18775", + "mw": 184.15 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 18776, + "name": "Compound_18776", + "mw": 681.66 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O", + "cid": 18777, + "name": "Compound_18777", + "mw": 637.7 + }, + { + "smiles": "CC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(F)Br)OC)O", + "cid": 18778, + "name": "Compound_18778", + "mw": 355.16 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=CC=C1)C=CC4=CC=CC=C43", + "cid": 18779, + "name": "Compound_18779", + "mw": 242.32 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C=CC4=CC=CC=C43", + "cid": 18780, + "name": "Compound_18780", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C=CC4=CC=CC=C43", + "cid": 18781, + "name": "Compound_18781", + "mw": 242.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3", + "cid": 18782, + "name": "Compound_18782", + "mw": 242.32 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N(CC)CC", + "cid": 18783, + "name": "Compound_18783", + "mw": 255.45 + }, + { + "smiles": "CC1=CC2=CC=CC3=C2C4=C(C=CC=C14)C=C3", + "cid": 18784, + "name": "Compound_18784", + "mw": 216.28 + }, + { + "smiles": "CCN(CC)C(=O)C1CCCN(C1)C", + "cid": 18785, + "name": "Compound_18785", + "mw": 198.31 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC=NN2", + "cid": 18786, + "name": "Compound_18786", + "mw": 145.16 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)N", + "cid": 18787, + "name": "Compound_18787", + "mw": 226.28 + }, + { + "smiles": "CN1CC(=O)N(C1=O)CC(C[Hg]Cl)OC", + "cid": 18788, + "name": "Compound_18788", + "mw": 421.25 + }, + { + "smiles": "COC(CN1C(=O)CNC1=O)C[Hg]Cl", + "cid": 18789, + "name": "Compound_18789", + "mw": 407.22 + }, + { + "smiles": "CN1C(=O)C(NC1=O)CC(C[Hg]Cl)OC", + "cid": 18790, + "name": "Compound_18790", + "mw": 421.25 + }, + { + "smiles": "COC(CC1C(=O)NC(=O)N1)C[Hg]Cl", + "cid": 18791, + "name": "Compound_18791", + "mw": 407.22 + }, + { + "smiles": "COC(CN1CC(=O)NC1=O)C[Hg]Cl", + "cid": 18792, + "name": "Compound_18792", + "mw": 407.22 + }, + { + "smiles": "CCN(CC)C(=O)C1CCCNC1", + "cid": 18793, + "name": "Compound_18793", + "mw": 184.28 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N", + "cid": 18794, + "name": "Compound_18794", + "mw": 320.38 + }, + { + "smiles": "CC1=CC(=[NH+]C=C1)NC(=O)C(C2=CC=CC=C2)O.[Cl-]", + "cid": 18795, + "name": "Compound_18795", + "mw": 278.74 + }, + { + "smiles": "CC1=CC(=NC=C1)NC(=O)C(C2=CC=CC=C2)O", + "cid": 18796, + "name": "Compound_18796", + "mw": 242.28 + }, + { + "smiles": "CC1=CC(=[NH+]C=C1)NCC(C2=CC=CC=C2)O.[Cl-]", + "cid": 18797, + "name": "Compound_18797", + "mw": 264.76 + }, + { + "smiles": "CC1=CC(=NC=C1)NCC(C2=CC=CC=C2)O", + "cid": 18798, + "name": "Compound_18798", + "mw": 228.3 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", + "cid": 18799, + "name": "Compound_18799", + "mw": 318.87 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=CC3=C(C=C2)NC=C3CCN", + "cid": 18800, + "name": "Compound_18800", + "mw": 282.41 + }, + { + "smiles": "CC(=CCl)CCl", + "cid": 18801, + "name": "Compound_18801", + "mw": 125.0 + }, + { + "smiles": "CC1CN(C(=O)O1)CC(C)O", + "cid": 18802, + "name": "Compound_18802", + "mw": 159.18 + }, + { + "smiles": "CC(=NOCC1=CC=CC=C1)C", + "cid": 18803, + "name": "Compound_18803", + "mw": 163.22 + }, + { + "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC", + "cid": 18804, + "name": "Compound_18804", + "mw": 325.45 + }, + { + "smiles": "CCCCC(C)Br", + "cid": 18805, + "name": "Compound_18805", + "mw": 165.07 + }, + { + "smiles": "CCCC(CC)Br", + "cid": 18806, + "name": "Compound_18806", + "mw": 165.07 + }, + { + "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)O)Cl", + "cid": 18807, + "name": "Compound_18807", + "mw": 255.1 + }, + { + "smiles": "C1=CC=C(C=C1)CCCN[NH3+].C(=O)(C(=O)[O-])O", + "cid": 18808, + "name": "Compound_18808", + "mw": 240.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCCNN", + "cid": 18809, + "name": "Compound_18809", + "mw": 150.22 + }, + { + "smiles": "CCCCCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)C5=CC=C(C=C5)C)C)C", + "cid": 18810, + "name": "Compound_18810", + "mw": 542.87 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=CC=C2CO", + "cid": 18811, + "name": "Compound_18811", + "mw": 214.26 + }, + { + "smiles": "CCCCCCCCC[C@H](CCCCCCCC(=O)O)O", + "cid": 18812, + "name": "Compound_18812", + "mw": 300.48 + }, + { + "smiles": "COC(=CC(=O)O)C=CCCC1=CC2=C(C=C1)OCO2", + "cid": 18813, + "name": "Compound_18813", + "mw": 276.29 + }, + { + "smiles": "C1CC(CC(C1)N)N", + "cid": 18814, + "name": "Compound_18814", + "mw": 114.19 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCl", + "cid": 18815, + "name": "Compound_18815", + "mw": 288.95 + }, + { + "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]", + "cid": 18816, + "name": "Compound_18816", + "mw": 368.15 + }, + { + "smiles": "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O", + "cid": 18817, + "name": "Compound_18817", + "mw": 324.18 + }, + { + "smiles": "CC(C)C12CCC(=C)C1C2", + "cid": 18818, + "name": "Compound_18818", + "mw": 136.24 + }, + { + "smiles": "CO[Si](CCC1CCC2C(C1)O2)(OC)OC", + "cid": 18819, + "name": "Compound_18819", + "mw": 246.38 + }, + { + "smiles": "C1=CC2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 18820, + "name": "Compound_18820", + "mw": 298.81 + }, + { + "smiles": "CCC1(COCOC1)CC", + "cid": 18821, + "name": "Compound_18821", + "mw": 144.21 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C=C(C(=O)O2)C3=CC=NC=C3", + "cid": 18822, + "name": "Compound_18822", + "mw": 268.23 + }, + { + "smiles": "C1=CC2=C(C=C1N)C=C(C(=O)O2)C3=CC=NC=C3", + "cid": 18823, + "name": "Compound_18823", + "mw": 238.25 + }, + { + "smiles": "C1=CC=NC(=C1)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O", + "cid": 18824, + "name": "Compound_18824", + "mw": 268.23 + }, + { + "smiles": "CC(C1=CC=C(C=C1)Cl)O", + "cid": 18825, + "name": "Compound_18825", + "mw": 156.61 + }, + { + "smiles": "C1CCCCC(=O)OCCCCCOCCCC1", + "cid": 18826, + "name": "Compound_18826", + "mw": 256.39 + }, + { + "smiles": "CCCCCC(C=C)O", + "cid": 18827, + "name": "Compound_18827", + "mw": 128.21 + }, + { + "smiles": "CC=C1CCC(=O)O1", + "cid": 18828, + "name": "Compound_18828", + "mw": 112.13 + }, + { + "smiles": "CC(CO)C(=O)C", + "cid": 18829, + "name": "Compound_18829", + "mw": 102.13 + }, + { + "smiles": "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N", + "cid": 18830, + "name": "Compound_18830", + "mw": 1042.21 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)N)N", + "cid": 18831, + "name": "Compound_18831", + "mw": 145.55 + }, + { + "smiles": "CCC(=O)OC1(CCCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 18832, + "name": "Compound_18832", + "mw": 351.49 + }, + { + "smiles": "CC1=C(C(=C(N=C1C(=O)OC)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O", + "cid": 18834, + "name": "Compound_18834", + "mw": 520.5 + }, + { + "smiles": "CCN(C(C)(C)C)N=O", + "cid": 18835, + "name": "Compound_18835", + "mw": 130.19 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 18836, + "name": "Compound_18836", + "mw": 294.44 + }, + { + "smiles": "CN(C)CCCC(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 18837, + "name": "Compound_18837", + "mw": 252.36 + }, + { + "smiles": "CCCCCCC(=O)NC", + "cid": 18838, + "name": "Compound_18838", + "mw": 143.23 + }, + { + "smiles": "CNC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 18839, + "name": "Compound_18839", + "mw": 185.23 + }, + { + "smiles": "C1CCC(C1)C(=O)O", + "cid": 18840, + "name": "Compound_18840", + "mw": 114.14 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 18841, + "name": "Compound_18841", + "mw": 653.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)C(CC(=O)O)S(=O)(=O)O", + "cid": 18842, + "name": "Compound_18842", + "mw": 565.73 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-]", + "cid": 18843, + "name": "Compound_18843", + "mw": 418.19 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C(=O)O)O)Cl", + "cid": 18844, + "name": "Compound_18844", + "mw": 207.01 + }, + { + "smiles": "C(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O", + "cid": 18845, + "name": "Compound_18845", + "mw": 194.14 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC.C(=CC(=O)O)C(=O)O", + "cid": 18846, + "name": "Compound_18846", + "mw": 430.53 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", + "cid": 18847, + "name": "Compound_18847", + "mw": 314.45 + }, + { + "smiles": "CCCC(C)C=C", + "cid": 18848, + "name": "Compound_18848", + "mw": 98.19 + }, + { + "smiles": "CC=CCC(C)C", + "cid": 18849, + "name": "Compound_18849", + "mw": 98.19 + }, + { + "smiles": "CCC(=C)C=C", + "cid": 18850, + "name": "Compound_18850", + "mw": 82.15 + }, + { + "smiles": "CCC(C)C(=C)C", + "cid": 18851, + "name": "Compound_18851", + "mw": 98.19 + }, + { + "smiles": "CCC(C)(C)C=C", + "cid": 18852, + "name": "Compound_18852", + "mw": 98.19 + }, + { + "smiles": "CC(C)CC=C(C)C", + "cid": 18853, + "name": "Compound_18853", + "mw": 112.22 + }, + { + "smiles": "C(C(C(CCl)Cl)Cl)Cl", + "cid": 18854, + "name": "Compound_18854", + "mw": 195.9 + }, + { + "smiles": "CCCCN(C)CCCC", + "cid": 18855, + "name": "Compound_18855", + "mw": 143.27 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC=O", + "cid": 18856, + "name": "Compound_18856", + "mw": 179.26 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CCCCN3CC4CCCC(C3)[N+]4(C)C)C.[I-].[I-]", + "cid": 18857, + "name": "Compound_18857", + "mw": 618.43 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3.C(=O)(C(=O)[O-])O", + "cid": 18859, + "name": "Compound_18859", + "mw": 483.56 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3", + "cid": 18860, + "name": "Compound_18860", + "mw": 393.53 + }, + { + "smiles": "CC[NH+](CC)CCCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3.C(=O)(C(=O)[O-])O", + "cid": 18861, + "name": "Compound_18861", + "mw": 497.59 + }, + { + "smiles": "CCN(CC)CCCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3", + "cid": 18862, + "name": "Compound_18862", + "mw": 407.55 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[As]=O", + "cid": 18863, + "name": "Compound_18863", + "mw": 213.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN", + "cid": 18864, + "name": "Compound_18864", + "mw": 209.25 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)N)N", + "cid": 18865, + "name": "Compound_18865", + "mw": 209.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)Cl)N", + "cid": 18866, + "name": "Compound_18866", + "mw": 228.68 + }, + { + "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", + "cid": 18867, + "name": "Compound_18867", + "mw": 224.26 + }, + { + "smiles": "CC(=NNC(=O)C1=CC=CC=C1)C", + "cid": 18868, + "name": "Compound_18868", + "mw": 176.22 + }, + { + "smiles": "CC(C)NNC(=O)C1=CC=CC=C1", + "cid": 18869, + "name": "Compound_18869", + "mw": 178.24 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Br", + "cid": 18870, + "name": "Compound_18870", + "mw": 243.1 + }, + { + "smiles": "C([C@H]([C@@H](C(=O)C(=O)C(=O)O)O)O)O", + "cid": 18871, + "name": "Compound_18871", + "mw": 192.12 + }, + { + "smiles": "CC[NH+]1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 18872, + "name": "Compound_18872", + "mw": 403.95 + }, + { + "smiles": "CCN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 18873, + "name": "Compound_18873", + "mw": 367.49 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)O", + "cid": 18874, + "name": "Compound_18874", + "mw": 227.29 + }, + { + "smiles": "CCC[NH+](CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 18875, + "name": "Compound_18875", + "mw": 391.94 + }, + { + "smiles": "CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 18876, + "name": "Compound_18876", + "mw": 355.48 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 18877, + "name": "Compound_18877", + "mw": 313.27 + }, + { + "smiles": "C1CNCCC1OC2=CC=CC=C2", + "cid": 18878, + "name": "Compound_18878", + "mw": 177.25 + }, + { + "smiles": "CC[C@]1(CN2CCC1C[C@@]2(C)[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O)C.Cl", + "cid": 18879, + "name": "Compound_18879", + "mw": 404.98 + }, + { + "smiles": "CC[C@]1(CN2CCC1C[C@@]2(C)[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O)C", + "cid": 18880, + "name": "Compound_18880", + "mw": 368.52 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NO", + "cid": 18881, + "name": "Compound_18881", + "mw": 283.24 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 18882, + "name": "Compound_18882", + "mw": 219.24 + }, + { + "smiles": "CCCN(CCC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 18883, + "name": "Compound_18883", + "mw": 275.35 + }, + { + "smiles": "CCCCN(CCCC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 18884, + "name": "Compound_18884", + "mw": 303.41 + }, + { + "smiles": "C1CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", + "cid": 18885, + "name": "Compound_18885", + "mw": 259.31 + }, + { + "smiles": "C1COCCN1CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", + "cid": 18886, + "name": "Compound_18886", + "mw": 261.28 + }, + { + "smiles": "CN1CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", + "cid": 18887, + "name": "Compound_18887", + "mw": 274.32 + }, + { + "smiles": "C1CN(CCN1CC2=CC=CC=C2)CC3=CNC4=C3C=C(C=C4)[N+](=O)[O-]", + "cid": 18888, + "name": "Compound_18888", + "mw": 350.42 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.[Cl-]", + "cid": 18889, + "name": "Compound_18889", + "mw": 443.93 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4", + "cid": 18890, + "name": "Compound_18890", + "mw": 407.47 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)N", + "cid": 18891, + "name": "Compound_18891", + "mw": 189.26 + }, + { + "smiles": "C1CCN(C1)CC2=CNC3=C2C=C(C=C3)N", + "cid": 18892, + "name": "Compound_18892", + "mw": 215.3 + }, + { + "smiles": "C1CCN(CC1)CC2=CNC3=C2C=C(C=C3)N", + "cid": 18893, + "name": "Compound_18893", + "mw": 229.33 + }, + { + "smiles": "C1CN(CCN1CC2=CC=CC=C2)CC3=CNC4=C3C=C(C=C4)N", + "cid": 18894, + "name": "Compound_18894", + "mw": 320.44 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CCC4=C(C(=O)CCC34)Cl)C)O", + "cid": 18896, + "name": "Compound_18896", + "mw": 322.88 + }, + { + "smiles": "C(C1[C@@H](C(C([C@H](O1)O)N)O)O)O", + "cid": 18897, + "name": "Compound_18897", + "mw": 179.17 + }, + { + "smiles": "CC(=O)C1=C(C=CO1)O", + "cid": 18898, + "name": "Compound_18898", + "mw": 126.11 + }, + { + "smiles": "C1CCC(C1)OC(=O)NC2=CC=CC=C2", + "cid": 18899, + "name": "Compound_18899", + "mw": 205.26 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)N.Cl", + "cid": 18900, + "name": "Compound_18900", + "mw": 233.7 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 18901, + "name": "Compound_18901", + "mw": 408.68 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=[N+](C=C3)CCC[N+](C)(C)C.[OH-].[OH-]", + "cid": 18903, + "name": "Compound_18903", + "mw": 371.53 + }, + { + "smiles": "C[NH2+]C.C1=CC(=C(C(=C1Cl)C(=O)[O-])Cl)Cl", + "cid": 18905, + "name": "Compound_18905", + "mw": 270.54 + }, + { + "smiles": "COCCCNC1=NC(=NC(=N1)Cl)NCCCOC", + "cid": 18906, + "name": "Compound_18906", + "mw": 289.77 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NO", + "cid": 18907, + "name": "Compound_18907", + "mw": 167.16 + }, + { + "smiles": "C1=CC=C(C=C1)OP(Cl)Cl", + "cid": 18908, + "name": "Compound_18908", + "mw": 194.98 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)O)O", + "cid": 18909, + "name": "Compound_18909", + "mw": 179.0 + }, + { + "smiles": "CN1C2CCCC1CNC2.Cl.Cl", + "cid": 18910, + "name": "Compound_18910", + "mw": 213.15 + }, + { + "smiles": "CN1C2CCCC1CNC2", + "cid": 18911, + "name": "Compound_18911", + "mw": 140.23 + }, + { + "smiles": "CC1CC2CN(CC(C1)N2)C.Cl.Cl", + "cid": 18912, + "name": "Compound_18912", + "mw": 227.18 + }, + { + "smiles": "CC1CC2CN(CC(C1)N2)C", + "cid": 18913, + "name": "Compound_18913", + "mw": 154.26 + }, + { + "smiles": "CN(C)C(=S)SC1=NC2=CC=CC=C2S1", + "cid": 18914, + "name": "Compound_18914", + "mw": 254.41 + }, + { + "smiles": "CCOC(=O)CCCCCCCC=O", + "cid": 18915, + "name": "Compound_18915", + "mw": 200.28 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)NC(=O)CF)Cl", + "cid": 18916, + "name": "Compound_18916", + "mw": 222.05 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)CF)[N+](=O)[O-]", + "cid": 18917, + "name": "Compound_18917", + "mw": 198.15 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CF", + "cid": 18918, + "name": "Compound_18918", + "mw": 198.15 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)OCCO", + "cid": 18919, + "name": "Compound_18919", + "mw": 243.17 + }, + { + "smiles": "CCCNN1CCCCCC1", + "cid": 18920, + "name": "Compound_18920", + "mw": 156.27 + }, + { + "smiles": "C1=CSC(=C1)I", + "cid": 18921, + "name": "Compound_18921", + "mw": 210.04 + }, + { + "smiles": "CC1=NC=NC=C1", + "cid": 18922, + "name": "Compound_18922", + "mw": 94.12 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC=NC=C2", + "cid": 18923, + "name": "Compound_18923", + "mw": 156.19 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCN(CC2)C3=CC=CC=C3)OC.Cl", + "cid": 18924, + "name": "Compound_18924", + "mw": 418.97 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCN(CC2)C3=CC=CC=C3)OC", + "cid": 18925, + "name": "Compound_18925", + "mw": 382.5 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)Cl", + "cid": 18926, + "name": "Compound_18926", + "mw": 193.04 + }, + { + "smiles": "CCC[Pb](CCC)(CCC)CCC", + "cid": 18927, + "name": "Compound_18927", + "mw": 379.56 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C(=C(C=C5C=C4)S(=O)(=O)[O-])N=NC6=CC=C(C=C6)NCC=O)O)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 18928, + "name": "Compound_18928", + "mw": 813.74 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C(=C(C=C5C=C4)S(=O)(=O)O)N=NC6=CC=C(C=C6)NCC=O)O)S(=O)(=O)O", + "cid": 18929, + "name": "Compound_18929", + "mw": 769.77 + }, + { + "smiles": "COC1=CC=CC=C1OCCN[NH3+].[Cl-]", + "cid": 18930, + "name": "Compound_18930", + "mw": 218.68 + }, + { + "smiles": "COC1=CC=CC=C1OCCNN", + "cid": 18931, + "name": "Compound_18931", + "mw": 182.22 + }, + { + "smiles": "CC1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", + "cid": 18932, + "name": "Compound_18932", + "mw": 216.28 + }, + { + "smiles": "C1=CC2=C(C=C1[NH3+])C(=O)NC(O2)CCCl.[Cl-]", + "cid": 18933, + "name": "Compound_18933", + "mw": 263.12 + }, + { + "smiles": "C1=CC2=C(C=C1N)C(=O)NC(O2)CCCl", + "cid": 18934, + "name": "Compound_18934", + "mw": 226.66 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(C)(C)O", + "cid": 18935, + "name": "Compound_18935", + "mw": 178.27 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC=C", + "cid": 18936, + "name": "Compound_18936", + "mw": 280.54 + }, + { + "smiles": "CCCCCCCC#C", + "cid": 18937, + "name": "Compound_18937", + "mw": 124.23 + }, + { + "smiles": "CC(CCO)CC(C)(C)C", + "cid": 18938, + "name": "Compound_18938", + "mw": 144.26 + }, + { + "smiles": "CC1C2=CC=CC=C2C(=O)O1", + "cid": 18939, + "name": "Compound_18939", + "mw": 148.16 + }, + { + "smiles": "CCC1=CC=C(C=C1)C=C", + "cid": 18940, + "name": "Compound_18940", + "mw": 132.21 + }, + { + "smiles": "CCOP(=S)(OCC)[S-].[K+]", + "cid": 18941, + "name": "Compound_18941", + "mw": 224.33 + }, + { + "smiles": "CN1C(=O)COC(=O)C2=C1C=CC(=C2)Cl", + "cid": 18942, + "name": "Compound_18942", + "mw": 225.63 + }, + { + "smiles": "CC(=O)C=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 18943, + "name": "Compound_18943", + "mw": 181.15 + }, + { + "smiles": "CC(=NNC(=O)N)C=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 18944, + "name": "Compound_18944", + "mw": 238.2 + }, + { + "smiles": "C1=CC(=C(C=C1F)CC#N)[N+](=O)[O-]", + "cid": 18945, + "name": "Compound_18945", + "mw": 180.14 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Cl)Cl", + "cid": 18946, + "name": "Compound_18946", + "mw": 279.12 + }, + { + "smiles": "CS(=O)(=O)OCCC[NH2+]CCCOS(=O)(=O)C.[Cl-]", + "cid": 18948, + "name": "Compound_18948", + "mw": 325.84 + }, + { + "smiles": "CS(=O)(=O)OCCCNCCCOS(=O)(=O)C", + "cid": 18949, + "name": "Compound_18949", + "mw": 289.38 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O", + "cid": 18950, + "name": "Compound_18950", + "mw": 180.16 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(N)NN", + "cid": 18952, + "name": "Compound_18952", + "mw": 164.21 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(N)NN=CC2=CC=CC=C2", + "cid": 18953, + "name": "Compound_18953", + "mw": 252.32 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]", + "cid": 18954, + "name": "Compound_18954", + "mw": 243.22 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)[NH3+].[Cl-]", + "cid": 18955, + "name": "Compound_18955", + "mw": 183.68 + }, + { + "smiles": "COCCOC1=CC(=CC=C1)S(=O)(=O)NC2=NC=CC=N2", + "cid": 18957, + "name": "Compound_18957", + "mw": 309.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)N", + "cid": 18958, + "name": "Compound_18958", + "mw": 232.24 + }, + { + "smiles": "C/C=C/CC(C1=CC=CC2=CC=CC=C21)C(=O)O", + "cid": 18960, + "name": "Compound_18960", + "mw": 240.3 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)C(CC3=CC=CO3)C(=O)O", + "cid": 18961, + "name": "Compound_18961", + "mw": 280.32 + }, + { + "smiles": "CC1=C(C(=CC=C1)N=CN(C)C)C", + "cid": 18962, + "name": "Compound_18962", + "mw": 176.26 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])C)N", + "cid": 18963, + "name": "Compound_18963", + "mw": 166.18 + }, + { + "smiles": "CC(=O)C1CCCO1", + "cid": 18965, + "name": "Compound_18965", + "mw": 114.14 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", + "cid": 18966, + "name": "Compound_18966", + "mw": 429.9 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCOCC3)C4=CC=CC=C4", + "cid": 18967, + "name": "Compound_18967", + "mw": 393.44 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 18968, + "name": "Compound_18968", + "mw": 387.86 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN(C)C)C3=CC=CC=C3", + "cid": 18969, + "name": "Compound_18969", + "mw": 351.4 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", + "cid": 18970, + "name": "Compound_18970", + "mw": 415.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", + "cid": 18971, + "name": "Compound_18971", + "mw": 379.46 + }, + { + "smiles": "CCC[NH+](CCC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", + "cid": 18972, + "name": "Compound_18972", + "mw": 443.97 + }, + { + "smiles": "CCCN(CCC)CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", + "cid": 18973, + "name": "Compound_18973", + "mw": 407.51 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+](C(C)C)C(C)C)C3=CC=CC=C3.[Cl-]", + "cid": 18974, + "name": "Compound_18974", + "mw": 443.97 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN(C(C)C)C(C)C)C3=CC=CC=C3", + "cid": 18975, + "name": "Compound_18975", + "mw": 407.51 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 18976, + "name": "Compound_18976", + "mw": 401.89 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCCN(C)C)C3=CC=CC=C3", + "cid": 18977, + "name": "Compound_18977", + "mw": 365.43 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", + "cid": 18978, + "name": "Compound_18978", + "mw": 429.94 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3", + "cid": 18979, + "name": "Compound_18979", + "mw": 393.48 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NC2=N)N", + "cid": 18980, + "name": "Compound_18980", + "mw": 145.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O", + "cid": 18981, + "name": "Compound_18981", + "mw": 338.28 + }, + { + "smiles": "C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]", + "cid": 18982, + "name": "Compound_18982", + "mw": 252.1 + }, + { + "smiles": "CCCN1C(=O)CCC1=O", + "cid": 18983, + "name": "Compound_18983", + "mw": 141.17 + }, + { + "smiles": "CCCCN1CCCC1=O", + "cid": 18984, + "name": "Compound_18984", + "mw": 141.21 + }, + { + "smiles": "C1CCN=C(C1)C2=CN=CC=C2", + "cid": 18985, + "name": "Compound_18985", + "mw": 160.22 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC(=O)O", + "cid": 18986, + "name": "Compound_18986", + "mw": 205.21 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C4C(=O)N(N(C4=O)C5=CC=CC=C5)C6=CC=CC=C6", + "cid": 18987, + "name": "Compound_18987", + "mw": 502.53 + }, + { + "smiles": "CN(C)C(=O)N(C)N=O", + "cid": 18988, + "name": "Compound_18988", + "mw": 131.13 + }, + { + "smiles": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]", + "cid": 18989, + "name": "Compound_18989", + "mw": 504.29 + }, + { + "smiles": "CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)C=CC2=O)[N+](=O)[O-]", + "cid": 18990, + "name": "Compound_18990", + "mw": 306.23 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N", + "cid": 18991, + "name": "Compound_18991", + "mw": 357.41 + }, + { + "smiles": "CN1C=NC(=O)C2=CC=CC=C21", + "cid": 18992, + "name": "Compound_18992", + "mw": 160.18 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CC(C[Hg]Cl)OC)C", + "cid": 18993, + "name": "Compound_18993", + "mw": 435.27 + }, + { + "smiles": "CCCCCCOCC(COC1=CC=CC=C1C(=O)O)O", + "cid": 18995, + "name": "Compound_18995", + "mw": 296.36 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl", + "cid": 18996, + "name": "Compound_18996", + "mw": 330.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)Cl", + "cid": 18997, + "name": "Compound_18997", + "mw": 181.58 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)Cl)Cl", + "cid": 18998, + "name": "Compound_18998", + "mw": 230.91 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC", + "cid": 18999, + "name": "Compound_18999", + "mw": 343.38 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3(CC[C@H](C4)OC)C)C)O", + "cid": 19000, + "name": "Compound_19000", + "mw": 320.52 + }, + { + "smiles": "C(C(C(CS)O)O)S", + "cid": 19001, + "name": "Compound_19001", + "mw": 154.26 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)OC", + "cid": 19002, + "name": "Compound_19002", + "mw": 251.33 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C", + "cid": 19003, + "name": "Compound_19003", + "mw": 341.43 + }, + { + "smiles": "C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]", + "cid": 19004, + "name": "Compound_19004", + "mw": 432.36 + }, + { + "smiles": "C(=O)([O-])[O-].[Zn+2]", + "cid": 19005, + "name": "Compound_19005", + "mw": 125.4 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2.[I-]", + "cid": 19006, + "name": "Compound_19006", + "mw": 459.41 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[I-]", + "cid": 19008, + "name": "Compound_19008", + "mw": 475.41 + }, + { + "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)C#N)C3=CC=CC=C3", + "cid": 19011, + "name": "Compound_19011", + "mw": 275.31 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)OC3=CC=C(C=C3)N", + "cid": 19012, + "name": "Compound_19012", + "mw": 292.34 + }, + { + "smiles": "CC(=O)OCC=CCCCC=C", + "cid": 19013, + "name": "Compound_19013", + "mw": 168.24 + }, + { + "smiles": "C1=CN=C2C(=C(C(=C(C2=N1)Cl)Cl)Cl)Cl", + "cid": 19014, + "name": "Compound_19014", + "mw": 267.93 + }, + { + "smiles": "C1CC(C1(C#N)Cl)(C#N)Cl", + "cid": 19015, + "name": "Compound_19015", + "mw": 175.02 + }, + { + "smiles": "C1=CC=C(C=C1)P(=S)(Cl)Cl", + "cid": 19016, + "name": "Compound_19016", + "mw": 211.05 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O", + "cid": 19017, + "name": "Compound_19017", + "mw": 406.87 + }, + { + "smiles": "C[N+](C)(CCCOS(=O)(=O)C)CCCOS(=O)(=O)C.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 19018, + "name": "Compound_19018", + "mw": 610.6 + }, + { + "smiles": "CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl", + "cid": 19020, + "name": "Compound_19020", + "mw": 507.98 + }, + { + "smiles": "CC(=NNC(=O)N)CCC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 19021, + "name": "Compound_19021", + "mw": 250.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCBr", + "cid": 19022, + "name": "Compound_19022", + "mw": 319.37 + }, + { + "smiles": "CC(=O)C(CC=C)C(=O)C", + "cid": 19023, + "name": "Compound_19023", + "mw": 140.18 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)C(=O)O", + "cid": 19024, + "name": "Compound_19024", + "mw": 178.23 + }, + { + "smiles": "C1COC(C1Cl)Cl", + "cid": 19025, + "name": "Compound_19025", + "mw": 141.0 + }, + { + "smiles": "C1CNCCC1CC2=CNC3=CC=CC=C32", + "cid": 19026, + "name": "Compound_19026", + "mw": 214.31 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCNCC3", + "cid": 19027, + "name": "Compound_19027", + "mw": 244.34 + }, + { + "smiles": "C1CN(CCC1CC2=CNC3=CC=CC=C32)CCC4=CC=CC=C4", + "cid": 19028, + "name": "Compound_19028", + "mw": 318.46 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCN(CC3)CCC4=CC=CC=C4", + "cid": 19029, + "name": "Compound_19029", + "mw": 348.49 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CC[NH+](CC3)CC4=CC=CC=C4.[Cl-]", + "cid": 19030, + "name": "Compound_19030", + "mw": 370.92 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3CCN(CC3)CC4=CC=CC=C4", + "cid": 19031, + "name": "Compound_19031", + "mw": 334.46 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CC3CCN(CC3)CCC4=CC=CC=C4", + "cid": 19032, + "name": "Compound_19032", + "mw": 332.49 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCC(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 19033, + "name": "Compound_19033", + "mw": 343.47 + }, + { + "smiles": "CC(CN1CCC2=CC=CC=C2C1)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 19034, + "name": "Compound_19034", + "mw": 357.5 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=CC4=CC=CC=C4N=C32", + "cid": 19035, + "name": "Compound_19035", + "mw": 243.31 + }, + { + "smiles": "CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(NN(C5=O)C6=CC=CC=C6)C)Cl)Cl", + "cid": 19036, + "name": "Compound_19036", + "mw": 623.5 + }, + { + "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O", + "cid": 19037, + "name": "Compound_19037", + "mw": 1056.4 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O", + "cid": 19038, + "name": "Compound_19038", + "mw": 790.0 + }, + { + "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 19039, + "name": "Compound_19039", + "mw": 1530.19 + }, + { + "smiles": "CCCC(CC=C)O", + "cid": 19040, + "name": "Compound_19040", + "mw": 114.19 + }, + { + "smiles": "CC(C)CCC(C)(C)C", + "cid": 19041, + "name": "Compound_19041", + "mw": 128.26 + }, + { + "smiles": "C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C", + "cid": 19042, + "name": "Compound_19042", + "mw": 298.29 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(CO2)[NH2+]C(=N)N.[N+](=O)([O-])[O-]", + "cid": 19044, + "name": "Compound_19044", + "mw": 254.25 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(CO2)N=C(N)N", + "cid": 19045, + "name": "Compound_19045", + "mw": 191.23 + }, + { + "smiles": "CN1C2CCCC1CN(C2)CCCN(C)C.Cl.Cl.Cl", + "cid": 19046, + "name": "Compound_19046", + "mw": 334.76 + }, + { + "smiles": "CN1C2CCCC1CN(C2)CCCN(C)C", + "cid": 19047, + "name": "Compound_19047", + "mw": 225.38 + }, + { + "smiles": "C1CSC2=CC=CC=C2C1=O", + "cid": 19048, + "name": "Compound_19048", + "mw": 164.23 + }, + { + "smiles": "C1CCN(CC1)CCCN", + "cid": 19049, + "name": "Compound_19049", + "mw": 142.25 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=C=S", + "cid": 19050, + "name": "Compound_19050", + "mw": 180.19 + }, + { + "smiles": "CC(=O)N(C)N", + "cid": 19051, + "name": "Compound_19051", + "mw": 88.11 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)[N+](=O)[O-]", + "cid": 19052, + "name": "Compound_19052", + "mw": 217.57 + }, + { + "smiles": "CC(C)C[Sn](CC(C)C)(CC(C)C)CC(C)C", + "cid": 19053, + "name": "Compound_19053", + "mw": 347.18 + }, + { + "smiles": "CC1=C2C(=CC=C1)CN(CO2)C", + "cid": 19054, + "name": "Compound_19054", + "mw": 163.22 + }, + { + "smiles": "C1=CN(C=CC1=N)O", + "cid": 19055, + "name": "Compound_19055", + "mw": 110.12 + }, + { + "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C[C@@H](C4=CC(=O)CCC34C)F)C)Br", + "cid": 19056, + "name": "Compound_19056", + "mw": 411.36 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NN", + "cid": 19057, + "name": "Compound_19057", + "mw": 162.19 + }, + { + "smiles": "C(=CC(=O)NN)C(=O)NN", + "cid": 19058, + "name": "Compound_19058", + "mw": 144.13 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOP(=O)(O)O", + "cid": 19059, + "name": "Compound_19059", + "mw": 322.43 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC2CCCO2)C3=CC=CC=C3", + "cid": 19060, + "name": "Compound_19060", + "mw": 331.46 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCCCCC2CCCO2)C3=CC=CC=C3", + "cid": 19061, + "name": "Compound_19061", + "mw": 373.54 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N", + "cid": 19062, + "name": "Compound_19062", + "mw": 227.27 + }, + { + "smiles": "CC(C)NNC(=O)COC1=CC=C(C=C1)Cl", + "cid": 19063, + "name": "Compound_19063", + "mw": 242.71 + }, + { + "smiles": "CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC", + "cid": 19064, + "name": "Compound_19064", + "mw": 240.35 + }, + { + "smiles": "C1=CC=C(C=C1)OCCN=C(N)N", + "cid": 19066, + "name": "Compound_19066", + "mw": 179.22 + }, + { + "smiles": "CC1=CC=C(C=C1)CN=C(N)NN", + "cid": 19068, + "name": "Compound_19068", + "mw": 178.24 + }, + { + "smiles": "C(C(=O)O)NO", + "cid": 19070, + "name": "Compound_19070", + "mw": 91.07 + }, + { + "smiles": "C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)N)O)N)S(=O)(=O)O", + "cid": 19071, + "name": "Compound_19071", + "mw": 334.33 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C", + "cid": 19072, + "name": "Compound_19072", + "mw": 644.81 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC(=O)C)C2=C(C=C(C=C2)NC(=O)C)C", + "cid": 19073, + "name": "Compound_19073", + "mw": 296.37 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C)C)N", + "cid": 19074, + "name": "Compound_19074", + "mw": 254.33 + }, + { + "smiles": "CC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl", + "cid": 19076, + "name": "Compound_19076", + "mw": 251.16 + }, + { + "smiles": "C1=CC(=CC=C1OCCCC(=O)O)Cl", + "cid": 19077, + "name": "Compound_19077", + "mw": 214.65 + }, + { + "smiles": "CC1=NCCC2=CNC3=CC=CC1=C23", + "cid": 19078, + "name": "Compound_19078", + "mw": 184.24 + }, + { + "smiles": "CCCCCCCCSCCO", + "cid": 19079, + "name": "Compound_19079", + "mw": 190.35 + }, + { + "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)N", + "cid": 19080, + "name": "Compound_19080", + "mw": 258.71 + }, + { + "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)N", + "cid": 19081, + "name": "Compound_19081", + "mw": 208.26 + }, + { + "smiles": "CCOC(=O)CCCCCCCCCCC1CCC=C1", + "cid": 19082, + "name": "Compound_19082", + "mw": 280.45 + }, + { + "smiles": "CCN(CC)C(=O)OCC", + "cid": 19083, + "name": "Compound_19083", + "mw": 145.2 + }, + { + "smiles": "C=CCOC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", + "cid": 19084, + "name": "Compound_19084", + "mw": 528.66 + }, + { + "smiles": "CCC(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]", + "cid": 19085, + "name": "Compound_19085", + "mw": 195.22 + }, + { + "smiles": "C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C", + "cid": 19086, + "name": "Compound_19086", + "mw": 384.85 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CC3CC[NH2+]CC3.[Cl-]", + "cid": 19087, + "name": "Compound_19087", + "mw": 264.8 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CC3CCNCC3", + "cid": 19088, + "name": "Compound_19088", + "mw": 228.34 + }, + { + "smiles": "COCCC1=CC=CC=C1", + "cid": 19089, + "name": "Compound_19089", + "mw": 136.19 + }, + { + "smiles": "CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C", + "cid": 19090, + "name": "Compound_19090", + "mw": 342.48 + }, + { + "smiles": "CCCS(=O)(=O)CCS(=O)(=O)CCC", + "cid": 19091, + "name": "Compound_19091", + "mw": 242.36 + }, + { + "smiles": "C(CSCCCl)SCCCl", + "cid": 19092, + "name": "Compound_19092", + "mw": 219.2 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)Cl)Cl", + "cid": 19093, + "name": "Compound_19093", + "mw": 388.94 + }, + { + "smiles": "CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O", + "cid": 19094, + "name": "Compound_19094", + "mw": 265.56 + }, + { + "smiles": "CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]", + "cid": 19095, + "name": "Compound_19095", + "mw": 494.46 + }, + { + "smiles": "CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C", + "cid": 19096, + "name": "Compound_19096", + "mw": 450.49 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)[O-])O.[Na+]", + "cid": 19097, + "name": "Compound_19097", + "mw": 416.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O", + "cid": 19098, + "name": "Compound_19098", + "mw": 394.41 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N", + "cid": 19099, + "name": "Compound_19099", + "mw": 238.29 + }, + { + "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O", + "cid": 19100, + "name": "Compound_19100", + "mw": 172.27 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2N=C1)O)N=O", + "cid": 19103, + "name": "Compound_19103", + "mw": 174.16 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)CCCN2CCC(=CC2)C3=CC=CC=C3", + "cid": 19104, + "name": "Compound_19104", + "mw": 335.45 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCCN(C)C", + "cid": 19105, + "name": "Compound_19105", + "mw": 348.28 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)SC", + "cid": 19106, + "name": "Compound_19106", + "mw": 211.29 + }, + { + "smiles": "CC(C)C1=C(C(=CC=C1)OC(=O)NC)Cl", + "cid": 19107, + "name": "Compound_19107", + "mw": 227.69 + }, + { + "smiles": "CC(C)CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)OC)O", + "cid": 19108, + "name": "Compound_19108", + "mw": 327.43 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C(COC(=O)N)(Cl)Cl)O)Cl", + "cid": 19109, + "name": "Compound_19109", + "mw": 298.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(C(COC(=O)N)(Cl)Cl)O", + "cid": 19110, + "name": "Compound_19110", + "mw": 298.55 + }, + { + "smiles": "C#CC(C1=CC=CC=C1)OC(=O)N", + "cid": 19111, + "name": "Compound_19111", + "mw": 175.19 + }, + { + "smiles": "CC1=CC(=CC(=N1)C)OC(=O)N(C)C", + "cid": 19112, + "name": "Compound_19112", + "mw": 194.23 + }, + { + "smiles": "CNC(=O)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 19113, + "name": "Compound_19113", + "mw": 219.07 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 19114, + "name": "Compound_19114", + "mw": 802.78 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 19115, + "name": "Compound_19115", + "mw": 758.81 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+]", + "cid": 19116, + "name": "Compound_19116", + "mw": 467.39 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O", + "cid": 19117, + "name": "Compound_19117", + "mw": 423.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 19118, + "name": "Compound_19118", + "mw": 502.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O", + "cid": 19119, + "name": "Compound_19119", + "mw": 458.47 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)SC(Cl)(Cl)Cl", + "cid": 19120, + "name": "Compound_19120", + "mw": 284.55 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=O)S2)SC(Cl)(Cl)Cl", + "cid": 19121, + "name": "Compound_19121", + "mw": 300.62 + }, + { + "smiles": "CC(=O)N(C1=NN=C(C=C1)OC)S(=O)(=O)C2=CC=C(C=C2)N", + "cid": 19122, + "name": "Compound_19122", + "mw": 322.35 + }, + { + "smiles": "CCCCCCC(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O", + "cid": 19123, + "name": "Compound_19123", + "mw": 300.4 + }, + { + "smiles": "CCCCCCCCS(=O)CCCCl", + "cid": 19124, + "name": "Compound_19124", + "mw": 238.82 + }, + { + "smiles": "C1CCN(C1)CCOC(=O)C2(CC3CCC2C3)C4=CC=CC=C4", + "cid": 19125, + "name": "Compound_19125", + "mw": 313.44 + }, + { + "smiles": "C[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC4=CC(=O)CCC34C)C)O", + "cid": 19126, + "name": "Compound_19126", + "mw": 288.43 + }, + { + "smiles": "CCCCNCC1COC2=C(O1)C(=CC=C2)OCC", + "cid": 19127, + "name": "Compound_19127", + "mw": 265.35 + }, + { + "smiles": "CS(=O)(=O)OCCCl", + "cid": 19128, + "name": "Compound_19128", + "mw": 158.61 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOS(=O)(=O)O", + "cid": 19130, + "name": "Compound_19130", + "mw": 321.56 + }, + { + "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)OC", + "cid": 19132, + "name": "Compound_19132", + "mw": 270.28 + }, + { + "smiles": "CC(C)C(CC1=CC=C(C=C1)OCC[N+](C)(C)C)C2=CC=C(C=C2)OCC[N+](C)(C)C.[I-].[I-]", + "cid": 19133, + "name": "Compound_19133", + "mw": 682.47 + }, + { + "smiles": "CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", + "cid": 19135, + "name": "Compound_19135", + "mw": 440.67 + }, + { + "smiles": "CC(C)NCC(C1=CC(=CC=C1)O)O", + "cid": 19136, + "name": "Compound_19136", + "mw": 195.26 + }, + { + "smiles": "CC(=O)CCC1=CC=C(C=C1)OC(=O)C", + "cid": 19137, + "name": "Compound_19137", + "mw": 206.24 + }, + { + "smiles": "CCC(CC)(C(=O)NC1=CC=C(C=C1)OCC)Br", + "cid": 19138, + "name": "Compound_19138", + "mw": 314.22 + }, + { + "smiles": "CC[N+](C)(CC)CCCOC1=NN=C(C=C1)OCCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 19139, + "name": "Compound_19139", + "mw": 622.37 + }, + { + "smiles": "CC1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)N", + "cid": 19141, + "name": "Compound_19141", + "mw": 195.18 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C", + "cid": 19142, + "name": "Compound_19142", + "mw": 269.39 + }, + { + "smiles": "CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O", + "cid": 19143, + "name": "Compound_19143", + "mw": 271.4 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O", + "cid": 19145, + "name": "Compound_19145", + "mw": 297.34 + }, + { + "smiles": "C(C=C(C(Cl)Cl)Cl)Cl", + "cid": 19146, + "name": "Compound_19146", + "mw": 193.89 + }, + { + "smiles": "CCCCCCCCC1=CC=C(C=C1)C(=O)O", + "cid": 19147, + "name": "Compound_19147", + "mw": 234.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CO3)C(=O)O", + "cid": 19149, + "name": "Compound_19149", + "mw": 266.3 + }, + { + "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O", + "cid": 19150, + "name": "Compound_19150", + "mw": 405.43 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)N", + "cid": 19151, + "name": "Compound_19151", + "mw": 217.2 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 19152, + "name": "Compound_19152", + "mw": 325.45 + }, + { + "smiles": "CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CC[NH+](C)C.[Cl-]", + "cid": 19153, + "name": "Compound_19153", + "mw": 433.04 + }, + { + "smiles": "CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C", + "cid": 19154, + "name": "Compound_19154", + "mw": 396.58 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C(C)C", + "cid": 19156, + "name": "Compound_19156", + "mw": 196.34 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C(C)C)C(=O)N", + "cid": 19157, + "name": "Compound_19157", + "mw": 214.35 + }, + { + "smiles": "CN(C)CCC(C#N)C1=CC2=CC=CC=C2C=C1", + "cid": 19158, + "name": "Compound_19158", + "mw": 238.33 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC2=CC=CC=C2C=C1", + "cid": 19159, + "name": "Compound_19159", + "mw": 280.42 + }, + { + "smiles": "C(C1C(O1)CCl)Cl", + "cid": 19160, + "name": "Compound_19160", + "mw": 141.0 + }, + { + "smiles": "CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O", + "cid": 19161, + "name": "Compound_19161", + "mw": 326.4 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19162, + "name": "Compound_19162", + "mw": 405.93 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19163, + "name": "Compound_19163", + "mw": 421.93 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19164, + "name": "Compound_19164", + "mw": 405.93 + }, + { + "smiles": "CC1=CC(=CC=C1)OC2=CC=CC=C2", + "cid": 19165, + "name": "Compound_19165", + "mw": 184.24 + }, + { + "smiles": "CCC(=C)C(=O)O", + "cid": 19166, + "name": "Compound_19166", + "mw": 100.12 + }, + { + "smiles": "CN(C)C(=S)S[As](SC(=S)N(C)C)SC(=S)N(C)C", + "cid": 19167, + "name": "Compound_19167", + "mw": 435.59 + }, + { + "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)[N+](=O)[O-]", + "cid": 19168, + "name": "Compound_19168", + "mw": 223.23 + }, + { + "smiles": "COC(=C)C(=C)OC", + "cid": 19169, + "name": "Compound_19169", + "mw": 114.14 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 19170, + "name": "Compound_19170", + "mw": 350.33 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", + "cid": 19171, + "name": "Compound_19171", + "mw": 313.87 + }, + { + "smiles": "CCOC(=O)CNC1=CC(=CC=C1)[N+](=O)[O-]", + "cid": 19172, + "name": "Compound_19172", + "mw": 224.22 + }, + { + "smiles": "CCOC(=O)CNC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 19173, + "name": "Compound_19173", + "mw": 224.22 + }, + { + "smiles": "CC12CCC3C(C1CCC2OC4CCCCO4)CCC5=C3C=CC(=C5)O", + "cid": 19174, + "name": "Compound_19174", + "mw": 356.51 + }, + { + "smiles": "CC(=O)N(C1=NC=CN=C1OC)S(=O)(=O)C2=CC=C(C=C2)N", + "cid": 19175, + "name": "Compound_19175", + "mw": 322.35 + }, + { + "smiles": "CC(C[NH2+]CC(C)Cl)Cl.[Cl-]", + "cid": 19176, + "name": "Compound_19176", + "mw": 206.54 + }, + { + "smiles": "CC(CNCC(C)Cl)Cl", + "cid": 19177, + "name": "Compound_19177", + "mw": 170.08 + }, + { + "smiles": "CCCNC1CCCCC1", + "cid": 19178, + "name": "Compound_19178", + "mw": 141.26 + }, + { + "smiles": "CCCC[N+](CCC)(CCC)CCC.[I-]", + "cid": 19179, + "name": "Compound_19179", + "mw": 327.29 + }, + { + "smiles": "CC[NH2+]CC(C1=CC(=C(C=C1)O)O)O.[Cl-]", + "cid": 19181, + "name": "Compound_19181", + "mw": 233.69 + }, + { + "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)Cl.[Cl-]", + "cid": 19182, + "name": "Compound_19182", + "mw": 303.06 + }, + { + "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)Cl", + "cid": 19183, + "name": "Compound_19183", + "mw": 266.6 + }, + { + "smiles": "CC1=CC=C(C=C1)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 19184, + "name": "Compound_19184", + "mw": 282.64 + }, + { + "smiles": "CC1=CC=C(C=C1)CN(CCCl)CCCl", + "cid": 19185, + "name": "Compound_19185", + "mw": 246.18 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CO", + "cid": 19186, + "name": "Compound_19186", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(=O)O", + "cid": 19188, + "name": "Compound_19188", + "mw": 152.15 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O", + "cid": 19189, + "name": "Compound_19189", + "mw": 442.54 + }, + { + "smiles": "CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]", + "cid": 19190, + "name": "Compound_19190", + "mw": 774.98 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-].C(CO)[NH3+]", + "cid": 19192, + "name": "Compound_19192", + "mw": 282.12 + }, + { + "smiles": "CCC1=NC=NC=N1", + "cid": 19193, + "name": "Compound_19193", + "mw": 109.13 + }, + { + "smiles": "CCC1=NC(=NC=N1)CC", + "cid": 19194, + "name": "Compound_19194", + "mw": 137.19 + }, + { + "smiles": "CC1=NC(=NC(=N1)C2=CC=CC=C2)C", + "cid": 19195, + "name": "Compound_19195", + "mw": 185.23 + }, + { + "smiles": "CC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 19196, + "name": "Compound_19196", + "mw": 247.3 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)C", + "cid": 19197, + "name": "Compound_19197", + "mw": 139.16 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19198, + "name": "Compound_19198", + "mw": 343.86 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19199, + "name": "Compound_19199", + "mw": 436.9 + }, + { + "smiles": "C1=CN=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19200, + "name": "Compound_19200", + "mw": 392.89 + }, + { + "smiles": "C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19201, + "name": "Compound_19201", + "mw": 315.8 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 19202, + "name": "Compound_19202", + "mw": 441.36 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19203, + "name": "Compound_19203", + "mw": 361.9 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C(Cl)(Cl)Cl", + "cid": 19204, + "name": "Compound_19204", + "mw": 364.66 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)Cl", + "cid": 19205, 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"C1=CC2=C(C=CC(=C2C(=C1)N)Cl)Cl", + "cid": 19213, + "name": "Compound_19213", + "mw": 212.08 + }, + { + "smiles": "CC1=C(C=C(C=C1)N2CCN(CC2)CCS(=O)(=O)CCN3CCN(CC3)C4=CC(=C(C=C4)C)Cl)Cl", + "cid": 19214, + "name": "Compound_19214", + "mw": 539.57 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 19215, + "name": "Compound_19215", + "mw": 250.77 + }, + { + "smiles": "C1=CC(=C2C=CSC2=C1)O", + "cid": 19217, + "name": "Compound_19217", + "mw": 150.2 + }, + { + "smiles": "CC(=O)OCCOCCOCCOC", + "cid": 19218, + "name": "Compound_19218", + "mw": 206.24 + }, + { + "smiles": "COC1=CC=CC2=C1C(=CN2)CCN", + "cid": 19219, + "name": "Compound_19219", + "mw": 190.25 + }, + { + "smiles": "C1CN(CCC1=O)CC2=CC=CC=C2", + "cid": 19220, + "name": "Compound_19220", + "mw": 189.26 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)OCCOC(=O)C2=CN=CC=C2", + "cid": 19221, + "name": "Compound_19221", + "mw": 272.26 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)OCCO", + "cid": 19222, + "name": "Compound_19222", + "mw": 167.16 + }, + { + "smiles": "CC(CCCC(C)(C)OC)CC=O", + "cid": 19223, + "name": "Compound_19223", + "mw": 186.29 + }, + { + "smiles": "C1=CC(=CC=C1N(CCO)C(=O)C(Cl)Cl)O", + "cid": 19224, + "name": "Compound_19224", + "mw": 264.11 + }, + { + "smiles": "C1=CC=C(C(=C1)N(CCO)C(=O)C(Cl)Cl)O", + "cid": 19225, + "name": "Compound_19225", + "mw": 264.11 + }, + { + "smiles": "CC(C)N(CC1=CC=C(C=C1)S(=O)(=O)C)C(=O)C", + "cid": 19226, + "name": "Compound_19226", + "mw": 269.37 + }, + { + "smiles": "CCN(CCCCCCN(CC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", + "cid": 19227, + "name": "Compound_19227", + "mw": 394.17 + }, + { + "smiles": "CCN(CC)C(=O)COC1=CC=CC=C1", + "cid": 19228, + "name": "Compound_19228", + "mw": 207.27 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C1=CC=C(C=C1)O", + "cid": 19229, + "name": "Compound_19229", + "mw": 236.31 + }, + { + "smiles": "CC[N+](C)(C)CCCCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 19230, + "name": "Compound_19230", + "mw": 390.25 + }, + { + "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)Cl)Cl", 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"Compound_19240", + "mw": 115.18 + }, + { + "smiles": "CCCCNS(=O)(=O)C1=CC=CC=C1", + "cid": 19241, + "name": "Compound_19241", + "mw": 213.3 + }, + { + "smiles": "CC1CCCNC(=O)C1", + "cid": 19242, + "name": "Compound_19242", + "mw": 127.19 + }, + { + "smiles": "C[C@@H]1CC[C@@H](C(C1)O)C(C)C", + "cid": 19243, + "name": "Compound_19243", + "mw": 156.27 + }, + { + "smiles": "C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C", + "cid": 19244, + "name": "Compound_19244", + "mw": 156.27 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)[O-])O)C(=C1)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 19245, + "name": "Compound_19245", + "mw": 502.82 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)C(=C1)S(=O)(=O)O", + "cid": 19246, + "name": "Compound_19246", + "mw": 458.86 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC", + "cid": 19247, + "name": "Compound_19247", + "mw": 308.42 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=CC=CC=C3C(=O)O", + "cid": 19249, + "name": "Compound_19249", + "mw": 360.4 + }, + { + "smiles": "CC[NH+](CC)CC1=CC(=CC(=C1O)CC=C)C2=CC(=C(C(=C2)C[NH+](CC)CC)O)CC=C.[Cl-].[Cl-]", + "cid": 19250, + "name": "Compound_19250", + "mw": 509.56 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)C=C(C)C", + "cid": 19251, + "name": "Compound_19251", + "mw": 238.29 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C.[Cl-]", + "cid": 19252, + "name": "Compound_19252", + "mw": 433.98 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C", + "cid": 19253, + "name": "Compound_19253", + "mw": 397.52 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC3CCC(C3)C2", + "cid": 19254, + "name": "Compound_19254", + "mw": 262.31 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 19255, + "name": "Compound_19255", + "mw": 480.86 + }, + { + "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]S(=O)(=O)[O-]", + "cid": 19256, + "name": "Compound_19256", + "mw": 732.86 + }, + { + "smiles": "C1CNCCC1(C2=CC=CC=C2)C(=O)O", + "cid": 19259, + "name": "Compound_19259", + "mw": 205.26 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3.Cl", + "cid": 19260, + "name": "Compound_19260", + "mw": 403.95 + }, + { + "smiles": "C1=CC(=CC(=C1)CN=C=O)CN=C=O", + "cid": 19262, + "name": "Compound_19262", + "mw": 188.19 + }, + { + "smiles": "CC[N+](C)(CC)CC1(COC1)COC2=CC=CC=C2Cl.[Br-]", + "cid": 19263, + "name": "Compound_19263", + "mw": 378.74 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)O.CN(C)CCO", + "cid": 19265, + "name": "Compound_19265", + "mw": 268.31 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)O", + "cid": 19266, + "name": "Compound_19266", + "mw": 179.17 + }, + { + "smiles": "COC1=NC(=NC(=N1)Cl)Cl", + "cid": 19267, + "name": "Compound_19267", + "mw": 179.99 + }, + { + "smiles": "CCC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CC[C@]4(CC)O)C", + "cid": 19268, + "name": "Compound_19268", + "mw": 360.54 + }, + { + "smiles": "C1CN=C(C2=CC=CC=C21)CC(=O)N", + "cid": 19269, + "name": "Compound_19269", + "mw": 188.23 + }, + { + "smiles": "CC1C2CC3=C(C1(CCN2CC4CCC4)C)C=C(C=C3)O", + "cid": 19270, + "name": "Compound_19270", + "mw": 285.43 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O.Cl", + "cid": 19271, + "name": "Compound_19271", + "mw": 275.69 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O", + "cid": 19272, + "name": "Compound_19272", + "mw": 239.23 + }, + { + "smiles": "CC1CC2C3CCC(C3(CC(=O)C2C4(C1=CC(=O)CC4)C)C)C(=O)C", + "cid": 19273, + "name": "Compound_19273", + "mw": 342.48 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C", + "cid": 19274, + "name": "Compound_19274", + "mw": 290.45 + }, + { + "smiles": "C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O", + "cid": 19275, + "name": "Compound_19275", + "mw": 302.46 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=NC4=C2C=C(C=C4)Cl)C5=CC=CC=C5", + "cid": 19276, + "name": "Compound_19276", + "mw": 427.33 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)N2CC2", + "cid": 19277, + "name": "Compound_19277", + "mw": 192.22 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)N2CC2", + "cid": 19278, + "name": "Compound_19278", + "mw": 192.22 + }, + { + "smiles": "C1CN1C(=O)NC2=CC(=CC=C2)Cl", + "cid": 19279, + "name": "Compound_19279", + "mw": 196.64 + }, + { + "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)Cl", + "cid": 19280, + "name": "Compound_19280", + "mw": 196.64 + }, + { + "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 19281, + "name": "Compound_19281", + "mw": 207.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)N3C=C3", + "cid": 19282, + "name": "Compound_19282", + "mw": 210.24 + }, + { + "smiles": "CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC", + "cid": 19283, + "name": "Compound_19283", + "mw": 474.73 + }, + { + "smiles": "CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC", + "cid": 19284, + "name": "Compound_19284", + "mw": 362.51 + }, + { + "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(C)CCCl)C)C.[Cl-]", + "cid": 19285, + "name": "Compound_19285", + "mw": 389.37 + }, + { + "smiles": "C[C@]12CCC[C@](C1CCC3=CC=CC=C23)(C)C(=O)OC", + "cid": 19287, + "name": "Compound_19287", + "mw": 272.39 + }, + { + "smiles": "C=CC[Si](CC=C)(Cl)Cl", + "cid": 19288, + "name": "Compound_19288", + "mw": 181.14 + }, + { + "smiles": "CC(=O)NC1=NN=C(S1)C2=CC=NC=C2", + "cid": 19289, + "name": "Compound_19289", + "mw": 220.26 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3N2", + "cid": 19290, + "name": "Compound_19290", + "mw": 181.24 + }, + { + "smiles": "C1CCCN(CC1)CC2COC3=CC=CC=C3O2", + "cid": 19291, + "name": "Compound_19291", + "mw": 247.34 + }, + { + "smiles": "CC(=O)N(CC1=CC=C(C=C1)S(=O)(=O)C)C(COC(=O)C(Cl)Cl)(Cl)Cl", + "cid": 19293, + "name": "Compound_19293", + "mw": 451.15 + }, + { + "smiles": "CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]", + "cid": 19294, + "name": "Compound_19294", + "mw": 373.45 + }, + { + "smiles": "CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O", + "cid": 19295, + "name": "Compound_19295", + "mw": 329.48 + }, + { + "smiles": "CN1CN(CSC1=S)CC(=O)O", + "cid": 19296, + "name": "Compound_19296", + "mw": 206.29 + }, + { + "smiles": "C1=CC=C(C=C1)N=NCC(C#N)C#N", + "cid": 19297, + "name": "Compound_19297", + "mw": 184.2 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NCC(C#N)C#N", + "cid": 19298, + "name": "Compound_19298", + "mw": 198.23 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NCC(C#N)C#N", + "cid": 19299, + "name": "Compound_19299", + "mw": 198.23 + }, + { + "smiles": "C1=CC=C(C(=C1)N=NCC(C#N)C#N)Cl", + "cid": 19300, + "name": "Compound_19300", + "mw": 218.65 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)N=NCC(C#N)C#N", + "cid": 19301, + "name": "Compound_19301", + "mw": 218.65 + }, + { + "smiles": "C1=CC(=CC=C1N=NCC(C#N)C#N)Cl", + "cid": 19302, + "name": "Compound_19302", + "mw": 218.65 + }, + { + "smiles": "C1=CC=C(C=C1)N=NCCC(C#N)C#N", + "cid": 19303, + "name": "Compound_19303", + "mw": 198.23 + }, + { + "smiles": "CC1=CC=CC=C1N=NCCC(C#N)C#N", + "cid": 19304, + "name": "Compound_19304", + "mw": 212.26 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NCCC(C#N)C#N", + "cid": 19305, + "name": "Compound_19305", + "mw": 212.26 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NCCC(C#N)C#N", + "cid": 19306, + "name": "Compound_19306", + "mw": 212.26 + }, + { + "smiles": "C1CCC(CC1)N2C(=O)NC(=O)N2C3=CC=CC=C3", + "cid": 19307, + "name": "Compound_19307", + "mw": 259.31 + }, + { + "smiles": "CCCCC(CC)COP(O)OCC(CC)CCCC", + "cid": 19308, + "name": "Compound_19308", + "mw": 306.43 + }, + { + "smiles": "CC1C(=O)C(=C(O1)C)O", + "cid": 19309, + "name": "Compound_19309", + "mw": 128.13 + }, + { + "smiles": "CSSSC", + "cid": 19310, + "name": "Compound_19310", + "mw": 126.27 + }, + { + "smiles": "CC(=O)NCSC(=S)N(C)C", + "cid": 19311, + "name": "Compound_19311", + "mw": 192.31 + }, + { + "smiles": "C(=O)NC(C(Cl)(Cl)Cl)Cl", + "cid": 19312, + "name": "Compound_19312", + "mw": 210.88 + }, + { + "smiles": "CCCCC1=CC(=C(C=C1)N)N", + "cid": 19313, + "name": "Compound_19313", + "mw": 164.25 + }, + { + "smiles": "C1C(OC2=CC=CC=C2O1)CO", + "cid": 19314, + "name": "Compound_19314", + "mw": 166.18 + }, + { + "smiles": "CC(=O)CCCCC=C", + "cid": 19315, + "name": "Compound_19315", + "mw": 126.2 + }, + { + "smiles": "CC(CCC=C(C)C)CC(=O)C", + "cid": 19316, + "name": "Compound_19316", + "mw": 168.28 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)N)O", + "cid": 19317, + "name": "Compound_19317", + "mw": 187.2 + }, + { + "smiles": "CCNC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 19318, + "name": "Compound_19318", + "mw": 166.18 + }, + { + "smiles": "CC1(CCC2(CC1)OCC(O2)C3CCCC[NH2+]3)C4=CC=CC=C4.[Cl-]", + "cid": 19319, + "name": "Compound_19319", + "mw": 351.92 + }, + { + "smiles": "CC1(CCC2(CC1)OCC(O2)C3CCCCN3)C4=CC=CC=C4", + "cid": 19320, + "name": "Compound_19320", + "mw": 315.46 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", + "cid": 19321, + "name": "Compound_19321", + "mw": 373.92 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)(CC3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 19322, + "name": "Compound_19322", + "mw": 337.46 + }, + { + "smiles": "CCC1(OCC(O1)C2CCCC[NH2+]2)C3=CC=CC=C3.[Cl-]", + "cid": 19323, + "name": "Compound_19323", + "mw": 297.83 + }, + { + "smiles": "CCC1(OCC(O1)C2CCCCN2)C3=CC=CC=C3", + "cid": 19324, + "name": "Compound_19324", + "mw": 261.36 + }, + { + "smiles": "CC1(OCC(O1)C2CCCC[NH2+]2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 19325, + "name": "Compound_19325", + "mw": 373.92 + }, + { + "smiles": "CC1(OCC(O1)C2CCCCN2)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 19326, + "name": "Compound_19326", + "mw": 337.46 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 19327, + "name": "Compound_19327", + "mw": 359.9 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)(CC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 19328, + "name": "Compound_19328", + "mw": 323.44 + }, + { + "smiles": 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"smiles": "C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2", + "cid": 19375, + "name": "Compound_19375", + "mw": 227.26 + }, + { + "smiles": "CN(CC#N)N=O", + "cid": 19376, + "name": "Compound_19376", + "mw": 99.09 + }, + { + "smiles": "C1C[NH+](CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCC4=CC=CC=C4.[Cl-]", + "cid": 19377, + "name": "Compound_19377", + "mw": 436.0 + }, + { + "smiles": "C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCC4=CC=CC=C4", + "cid": 19378, + "name": "Compound_19378", + "mw": 399.53 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl", + "cid": 19379, + "name": "Compound_19379", + "mw": 294.18 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 19381, + "name": "Compound_19381", + "mw": 313.83 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCN2CCCC2", + "cid": 19382, + "name": "Compound_19382", + "mw": 277.36 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=NC3=CC=C(C=C3)C(=O)O", + "cid": 19383, + "name": "Compound_19383", + "mw": 329.36 + }, + { + "smiles": "CN(C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)C)C(=O)C(Cl)Cl", + "cid": 19384, + "name": "Compound_19384", + "mw": 416.28 + }, + { + "smiles": "C1=CC(=C(C=C1N)O)C2N=NC(=S)O2", + "cid": 19385, + "name": "Compound_19385", + "mw": 209.23 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=NC5=C(C4=O)C=C(C=C5)Br)O", + "cid": 19387, + "name": "Compound_19387", + "mw": 442.72 + }, + { + "smiles": "C(CN=C=S)N=C=S", + "cid": 19388, + "name": "Compound_19388", + "mw": 144.22 + }, + { + "smiles": "C1=CC(=CC=C1CCC(C(=O)O)N)N(CCCl)CCCl", + "cid": 19389, + "name": "Compound_19389", + "mw": 319.23 + }, + { + "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N", + "cid": 19390, + "name": "Compound_19390", + "mw": 248.19 + }, + { + "smiles": "CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.C(=CC(=O)O)C(=O)O", + "cid": 19391, + "name": "Compound_19391", + "mw": 443.57 + }, + { + "smiles": "CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C", + "cid": 19392, + "name": "Compound_19392", + "mw": 327.5 + }, + { + "smiles": "CNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NC", + "cid": 19394, + "name": "Compound_19394", + "mw": 262.72 + }, + { + "smiles": "CCOP(=S)(OCC)OP(=S)(OCC)OCC", + "cid": 19395, + "name": "Compound_19395", + "mw": 322.33 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)CN(C)C", + "cid": 19396, + "name": "Compound_19396", + "mw": 330.45 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)CN(CCCl)CCCl", + "cid": 19397, + "name": "Compound_19397", + "mw": 272.18 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)OC", + "cid": 19398, + "name": "Compound_19398", + "mw": 304.3 + }, + { + "smiles": "CC=C1C=CC(=O)O1", + "cid": 19399, + "name": "Compound_19399", + "mw": 110.11 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC=C1", + "cid": 19400, + "name": "Compound_19400", + "mw": 220.32 + }, + { + "smiles": "C=CC(CN1CC1)O", + "cid": 19401, + "name": "Compound_19401", + "mw": 113.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O", + "cid": 19402, + "name": "Compound_19402", + "mw": 374.82 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)OCC#C", + "cid": 19403, + "name": "Compound_19403", + "mw": 205.21 + }, + { + "smiles": "CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3", + "cid": 19404, + "name": "Compound_19404", + "mw": 313.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N", + "cid": 19405, + "name": "Compound_19405", + "mw": 183.21 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)Cl)Cl)C)F)C", + "cid": 19406, + "name": "Compound_19406", + "mw": 487.4 + }, + { + "smiles": "CCOC(=O)NCNC(=O)OCC", + "cid": 19407, + "name": "Compound_19407", + "mw": 190.2 + }, + { + "smiles": "C1=CC(=CC=C1CN=C=S)Cl", + "cid": 19408, + "name": "Compound_19408", + "mw": 183.66 + }, + { + "smiles": "CC1=CC=C(C=C1)CN=C=S", + "cid": 19409, + "name": "Compound_19409", + "mw": 163.25 + }, + { + "smiles": "C1=CC(=CC=C1CN=C=S)I", + "cid": 19410, + "name": "Compound_19410", + "mw": 275.11 + }, + 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"name": "Compound_19430", + "mw": 256.35 + }, + { + "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-]", + "cid": 19431, + "name": "Compound_19431", + "mw": 273.12 + }, + { + "smiles": "C1=CC=C(C(=C1)N=NCCC(C#N)C#N)Cl", + "cid": 19432, + "name": "Compound_19432", + "mw": 232.67 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)N=NCCC(C#N)C#N", + "cid": 19433, + "name": "Compound_19433", + "mw": 232.67 + }, + { + "smiles": "C1=CC(=CC=C1N=NCCC(C#N)C#N)Cl", + "cid": 19434, + "name": "Compound_19434", + "mw": 232.67 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C#N)C#N)N=NC2=CC=CC=C2", + "cid": 19435, + "name": "Compound_19435", + "mw": 260.3 + }, + { + "smiles": "CC1=CC=CC=C1N=NC(C2=CC=CC=C2)C(C#N)C#N", + "cid": 19436, + "name": "Compound_19436", + "mw": 274.33 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC(C2=CC=CC=C2)C(C#N)C#N", + "cid": 19437, + "name": "Compound_19437", + "mw": 274.33 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC(C2=CC=CC=C2)C(C#N)C#N", + "cid": 19438, + "name": 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"CC1=CC(=CO1)C", + "cid": 19462, + "name": "Compound_19462", + "mw": 96.13 + }, + { + "smiles": "CCN(CC)O", + "cid": 19463, + "name": "Compound_19463", + "mw": 89.14 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 19464, + "name": "Compound_19464", + "mw": 426.34 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)CC=C(C#N)C#N", + "cid": 19465, + "name": "Compound_19465", + "mw": 218.26 + }, + { + "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O", + "cid": 19466, + "name": "Compound_19466", + "mw": 164.16 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O", + "cid": 19467, + "name": "Compound_19467", + "mw": 402.53 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-])Cl", + "cid": 19468, + "name": "Compound_19468", + "mw": 260.89 + }, + { + "smiles": "C1CN1C(=O)N", + "cid": 19469, + "name": "Compound_19469", + "mw": 86.09 + }, + { + "smiles": "CN(C)C(=O)N1CC1", + "cid": 19470, + "name": 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}, + { + "smiles": "CCCNC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 19481, + "name": "Compound_19481", + "mw": 229.79 + }, + { + "smiles": "CCCNC12CC3CC(C1)CC(C3)C2", + "cid": 19482, + "name": "Compound_19482", + "mw": 193.33 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC3CC[NH2+]CC3)C4=CC=CC=C4.[Cl-]", + "cid": 19483, + "name": "Compound_19483", + "mw": 427.93 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCC3CCNCC3)C4=CC=CC=C4", + "cid": 19484, + "name": "Compound_19484", + "mw": 391.47 + }, + { + "smiles": "CC1=CC(=C[N+](=C1)[O-])C", + "cid": 19485, + "name": "Compound_19485", + "mw": 123.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@@H]([C@@H](C5=CC=CC=C54)O)O", + "cid": 19486, + "name": "Compound_19486", + "mw": 312.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]([C@@H](C5=CC=CC=C54)O)O", + "cid": 19487, + "name": "Compound_19487", + "mw": 312.37 + }, + { + "smiles": "C1C[C@H](CC=C1)C(=O)C(=O)O", + "cid": 19489, + "name": "Compound_19489", + 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168.22 + }, + { + "smiles": "CC=CC(=O)O", + "cid": 19499, + "name": "Compound_19499", + "mw": 86.09 + }, + { + "smiles": "CCC1CCC(C1)C", + "cid": 19502, + "name": "Compound_19502", + "mw": 112.22 + }, + { + "smiles": "CCC1CCC(CC1)C", + "cid": 19503, + "name": "Compound_19503", + "mw": 126.24 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)OP(=O)(OCC)OCC", + "cid": 19504, + "name": "Compound_19504", + "mw": 282.23 + }, + { + "smiles": "C[C@]12CCC[C@@](C1CCC3=CC(CCC23)(C)C=C)(C)C(=O)OC", + "cid": 19505, + "name": "Compound_19505", + "mw": 316.49 + }, + { + "smiles": "CC(C)CCC(C)(C)O", + "cid": 19506, + "name": "Compound_19506", + "mw": 130.23 + }, + { + "smiles": "C1CN2CCC1C(=O)C2", + "cid": 19507, + "name": "Compound_19507", + "mw": 125.17 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)N(C)C", + "cid": 19508, + "name": "Compound_19508", + "mw": 239.32 + }, + { + "smiles": "C1=CC=NC(=C1)CN", + "cid": 19509, + "name": "Compound_19509", + "mw": 108.14 + }, + { + "smiles": "CN(C)P(=S)(N(C)C)N(C)C", + "cid": 19510, + "name": "Compound_19510", + "mw": 195.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C(=O)C(=O)C5=CC=CC=C54", + "cid": 19511, + "name": "Compound_19511", + "mw": 308.34 + }, + { + "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O)C.[Br-]", + "cid": 19512, + "name": "Compound_19512", + "mw": 412.37 + }, + { + "smiles": "CCC(=O)OC1(CCN(C1C)C)C2=CC=CC=C2", + "cid": 19514, + "name": "Compound_19514", + "mw": 247.34 + }, + { + "smiles": "CC(CC1=CC=CC=C1)N(C)N", + "cid": 19516, + "name": "Compound_19516", + "mw": 164.25 + }, + { + "smiles": "CC(C)NNC(C)CC1=CC=CC=C1", + "cid": 19517, + "name": "Compound_19517", + "mw": 192.31 + }, + { + "smiles": "CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]", + "cid": 19518, + "name": "Compound_19518", + "mw": 446.59 + }, + { + "smiles": "C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 19519, + "name": "Compound_19519", + "mw": 338.88 + }, + { + "smiles": "C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 19520, + "name": "Compound_19520", + "mw": 444.23 + }, + { + "smiles": "CC(=CC(=O)OCC1=CC(=CC=C1)[N+](=O)[O-])OP(=O)(OC)OC", + "cid": 19521, + "name": "Compound_19521", + "mw": 345.24 + }, + { + "smiles": "CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 19522, + "name": "Compound_19522", + "mw": 509.43 + }, + { + "smiles": "CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O", + "cid": 19523, + "name": "Compound_19523", + "mw": 465.47 + }, + { + "smiles": "C1C2C3C(C1N=N2)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 19524, + "name": "Compound_19524", + "mw": 366.89 + }, + { + "smiles": "CCN(CC)CCSP(=O)(OCC)OCC.C(=O)(C(=O)O)O", + "cid": 19525, + "name": "Compound_19525", + "mw": 359.38 + }, + { + "smiles": "CN(C)C(=S)SC", + "cid": 19526, + "name": "Compound_19526", + "mw": 135.26 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C", + "cid": 19527, + "name": "Compound_19527", + "mw": 341.42 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 19528, + "name": "Compound_19528", + "mw": 264.32 + }, + { + "smiles": "CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl", + "cid": 19529, + "name": "Compound_19529", + "mw": 328.15 + }, + { + "smiles": "C(C=CCl)Br", + "cid": 19530, + "name": "Compound_19530", + "mw": 155.42 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)[NH+]2CCCC2)C.[Cl-]", + "cid": 19531, + "name": "Compound_19531", + "mw": 355.91 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)N2CCCC2)C", + "cid": 19532, + "name": "Compound_19532", + "mw": 319.45 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", + "cid": 19533, + "name": "Compound_19533", + "mw": 1171.67 + }, + { + "smiles": "CCCC(C[NH+](CC)CC)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC.[Cl-]", + "cid": 19534, + "name": "Compound_19534", + "mw": 421.97 + }, + { + "smiles": 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"CC1(O[C@@H]2CC3C4CCC5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)Cl)Cl)C)C", + "cid": 19544, + "name": "Compound_19544", + "mw": 469.41 + }, + { + "smiles": "CC1=NC(=NC(=N1)SC)C", + "cid": 19545, + "name": "Compound_19545", + "mw": 155.23 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)CS", + "cid": 19546, + "name": "Compound_19546", + "mw": 260.44 + }, + { + "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 19547, + "name": "Compound_19547", + "mw": 433.08 + }, + { + "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 19548, + "name": "Compound_19548", + "mw": 396.62 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OCCCl", + "cid": 19549, + "name": "Compound_19549", + "mw": 199.64 + }, + { + "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", + "cid": 19550, + "name": "Compound_19550", + "mw": 405.03 + }, + { + "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 19551, + "name": "Compound_19551", + "mw": 368.57 + }, + { + "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", + "cid": 19552, + "name": "Compound_19552", + "mw": 419.05 + }, + { + "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", + "cid": 19553, + "name": "Compound_19553", + "mw": 382.59 + }, + { + "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCCC)CCCCC.[Cl-]", + "cid": 19554, + "name": "Compound_19554", + "mw": 447.11 + }, + { + "smiles": "CCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCCC)CCCCC", + "cid": 19555, + "name": "Compound_19555", + "mw": 410.65 + }, + { + "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", + "cid": 19556, + "name": "Compound_19556", + "mw": 447.11 + }, + { + "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", + "cid": 19557, + "name": "Compound_19557", + "mw": 410.65 + }, + { + "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 19558, + "name": "Compound_19558", + "mw": 461.13 + }, + { + "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 19559, + "name": "Compound_19559", + "mw": 424.67 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCCCC)CCCCCC.[Cl-]", + "cid": 19560, + "name": "Compound_19560", + "mw": 489.19 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCCCC)CCCCCC", + "cid": 19561, + "name": "Compound_19561", + "mw": 452.73 + }, + { + "smiles": "CC1=CC(=C(N=C1C)C)C", + "cid": 19562, + "name": "Compound_19562", + "mw": 135.21 + }, + { + "smiles": "CC(C)[SnH](C(C)C)C(C)C", + "cid": 19564, + "name": "Compound_19564", + "mw": 248.99 + }, + { + "smiles": "CC(=O)NC(=C)C(=O)CCC(=O)N", + "cid": 19565, + "name": "Compound_19565", + "mw": 184.19 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)OC)O", + "cid": 19566, + "name": "Compound_19566", + "mw": 532.67 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC(=O)O)Cl", + "cid": 19567, + "name": "Compound_19567", + "mw": 182.61 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"CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C", + "cid": 19577, + "name": "Compound_19577", + "mw": 294.33 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C", + "cid": 19578, + "name": "Compound_19578", + "mw": 310.33 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]", + "cid": 19579, + "name": "Compound_19579", + "mw": 480.43 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C", + "cid": 19580, + "name": "Compound_19580", + "mw": 436.47 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)C(C)(C)C)OCC(C)OS(=O)OCCCl", + "cid": 19581, + "name": "Compound_19581", + "mw": 392.95 + }, + { + "smiles": "C[C@@H]1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O", + "cid": 19582, + "name": "Compound_19582", + "mw": 288.43 + }, + { + "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)SC)Cl)Cl", + "cid": 19583, + "name": "Compound_19583", + "mw": 348.03 + }, + { + "smiles": "C1=CC2=C(C=C1I)NC(=N2)C(F)(F)F", + "cid": 19584, + "name": 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"CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](C)CCSC.[Br-]", + "cid": 19594, + "name": "Compound_19594", + "mw": 405.4 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)CCSC", + "cid": 19595, + "name": "Compound_19595", + "mw": 324.49 + }, + { + "smiles": "CC1=NC(=CC(=N1)OC)NS(=O)(=O)C2=CC=C(C=C2)N", + "cid": 19596, + "name": "Compound_19596", + "mw": 294.34 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)S", + "cid": 19597, + "name": "Compound_19597", + "mw": 213.52 + }, + { + "smiles": "C1=CC(=CC=C1C#[N+][S-])O", + "cid": 19600, + "name": "Compound_19600", + "mw": 151.19 + }, + { + "smiles": "CC(=C)C(=O)OCCNC(C)(C)C", + "cid": 19601, + "name": "Compound_19601", + "mw": 185.27 + }, + { + "smiles": "CCCCCC1=CC=CO1", + "cid": 19602, + "name": "Compound_19602", + "mw": 138.21 + }, + { + "smiles": "CCCCCCCC1=CC=CO1", + "cid": 19603, + "name": "Compound_19603", + "mw": 166.26 + }, + { + "smiles": "CCOC(=O)NNC1=NN=CC2=CC=CC=C21.Cl", + "cid": 19604, + "name": "Compound_19604", + "mw": 268.7 + }, + { + "smiles": "C1=CC=C(C=C1)CCSCCO", + "cid": 19605, + "name": "Compound_19605", + "mw": 182.29 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)N=NC(C#N)C#N", + "cid": 19606, + "name": "Compound_19606", + "mw": 249.62 + }, + { + "smiles": "CCC(=O)C1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)N3CCCCC3", + "cid": 19607, + "name": "Compound_19607", + "mw": 388.53 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 19608, + "name": "Compound_19608", + "mw": 329.4 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC(=O)C4=CC=CC=C4.[Cl-]", + "cid": 19609, + "name": "Compound_19609", + "mw": 429.94 + }, + { + "smiles": "CC[N+]1=C(C=CC=C1C=CC2=CC=C(C=C2)N3CCCC3)C=CC4=CC=C(C=C4)N5CCCC5.[I-]", + "cid": 19611, + "name": "Compound_19611", + "mw": 577.55 + }, + { + "smiles": "CN1CCC2=C(C1)C3=C(N2)C=CC(=C3)Cl", + "cid": 19615, + "name": "Compound_19615", + "mw": 220.7 + }, + { + "smiles": "CC(=O)NC1=C(C=CC=C1C(C)(C)C)CCl", + "cid": 19616, + "name": "Compound_19616", + "mw": 239.75 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)CN(CCOC(=O)CBr)C(=O)C(Cl)Cl", + "cid": 19617, + "name": "Compound_19617", + "mw": 461.16 + }, + { + "smiles": "C(COC(=O)CBr)OC(=O)CBr", + "cid": 19618, + "name": "Compound_19618", + "mw": 303.93 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=C(C#N)C(=O)N", + "cid": 19619, + "name": "Compound_19619", + "mw": 215.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N(CCC#N)CCC#N)N(CCC#N)CCC#N", + "cid": 19620, + "name": "Compound_19620", + "mw": 399.46 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8CC(=O)OC8)O)C)C)C)C)O)O", + "cid": 19621, + "name": "Compound_19621", + "mw": 766.97 + }, + { + "smiles": "C1C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", + "cid": 19622, + "name": "Compound_19622", + "mw": 246.17 + }, + { + "smiles": "C(=O)C(=C(Cl)Cl)Cl", + "cid": 19623, + "name": "Compound_19623", + "mw": 159.4 + }, 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"smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Br", + "cid": 19644, + "name": "Compound_19644", + "mw": 304.19 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OC2)OCCCCCCCCCCCCCCCCCC", + "cid": 19645, + "name": "Compound_19645", + "mw": 733.05 + }, + { + "smiles": "C1=CSC(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]", + "cid": 19646, + "name": "Compound_19646", + "mw": 255.28 + }, + { + "smiles": "C1CCCN(CCC1)CC2COC3=CC=CC=C3O2", + "cid": 19647, + "name": "Compound_19647", + "mw": 261.37 + }, + { + "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O", + "cid": 19648, + "name": "Compound_19648", + "mw": 1457.4 + }, + { + "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O", + "cid": 19649, + "name": "Compound_19649", + "mw": 581.58 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 19650, + "name": "Compound_19650", + "mw": 489.06 + }, + { + "smiles": "C[Hg].C[Hg].OS(=O)(=O)O", + "cid": 19651, + "name": "Compound_19651", + "mw": 529.33 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C", + "cid": 19652, + "name": "Compound_19652", + "mw": 386.49 + }, + { + "smiles": "CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 19655, + "name": "Compound_19655", + "mw": 435.41 + }, + { + "smiles": "CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O", + "cid": 19656, + "name": "Compound_19656", + "mw": 314.32 + }, + { + "smiles": "COP1(=S)OCC2=CC=CC=C2O1", + "cid": 19657, + "name": "Compound_19657", + "mw": 216.2 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"CCCC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC", + "cid": 19672, + "name": "Compound_19672", + "mw": 279.38 + }, + { + "smiles": "C1CC[NH+](CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4.[Cl-]", + "cid": 19673, + "name": "Compound_19673", + "mw": 373.88 + }, + { + "smiles": "C1CCN(CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4", + "cid": 19674, + "name": "Compound_19674", + "mw": 337.42 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO", + "cid": 19675, + "name": "Compound_19675", + "mw": 410.58 + }, + { + "smiles": "C1=C2C(=CC(=C1S(=O)(=O)N)Cl)C(=O)N(C2=O)CCBr", + "cid": 19676, + "name": "Compound_19676", + "mw": 367.61 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=C(C=CC(=C1)F)OCC.[Cl-]", + "cid": 19677, + "name": "Compound_19677", + "mw": 389.94 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=C(C=CC(=C1)F)OCC", + "cid": 19678, + "name": "Compound_19678", + "mw": 353.48 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F.[Cl-]", + "cid": 19679, + "name": 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"C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=CC(=C(C=C7)O)C(=O)O)S(=O)(=O)O", + "cid": 19694, + "name": "Compound_19694", + "mw": 791.78 + }, + { + "smiles": "CCOC(CC(C)C)OCC", + "cid": 19695, + "name": "Compound_19695", + "mw": 160.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)NC3=CC=CC=C3", + "cid": 19696, + "name": "Compound_19696", + "mw": 282.73 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)N", + "cid": 19697, + "name": "Compound_19697", + "mw": 206.64 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=CC=C3", + "cid": 19698, + "name": "Compound_19698", + "mw": 267.72 + }, + { + "smiles": "CC1=CC=CC=C1N=NCC(C#N)C#N", + "cid": 19699, + "name": "Compound_19699", + "mw": 198.23 + }, + { + "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 19700, + "name": "Compound_19700", + "mw": 792.87 + }, + { + "smiles": 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"smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I", + "cid": 19730, + "name": "Compound_19730", + "mw": 497.11 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)[O-])C=C(C=C5O)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 19731, + "name": "Compound_19731", + "mw": 695.6 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O", + "cid": 19732, + "name": "Compound_19732", + "mw": 629.65 + }, + { + "smiles": "C1=C2C(=CC(=C1S(=O)(=O)N)Cl)C(=O)NC2=O", + "cid": 19733, + "name": "Compound_19733", + "mw": 260.66 + }, + { + "smiles": "C=CCN1C(=O)C2=CC(=C(C=C2C1=O)Cl)S(=O)(=O)N", + "cid": 19734, + "name": "Compound_19734", + "mw": 300.72 + }, + { + "smiles": "CC1=C(C=C(C=C1)P(=O)(C2=CC(=C(C=C2)C)C)C3=CC(=C(C=C3)C)C)C", + "cid": 19735, + "name": "Compound_19735", + "mw": 362.45 + }, + { + "smiles": "CC1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C)C)OC3=C(C=C(C=C3)C)C)C", + "cid": 19736, + "name": 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"cid": 19765, + "name": "Compound_19765", + "mw": 311.55 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)N(C)C", + "cid": 19766, + "name": "Compound_19766", + "mw": 283.5 + }, + { + "smiles": "CCOC(=O)C1=C2CCNC(C3=C2C(=CC=C3)N1)C", + "cid": 19767, + "name": "Compound_19767", + "mw": 258.32 + }, + { + "smiles": "CC1C2=C3C(=C(NC3=CC=C2)C(=O)N4CCCCC4)CCN1", + "cid": 19768, + "name": "Compound_19768", + "mw": 297.4 + }, + { + "smiles": "CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1", + "cid": 19769, + "name": "Compound_19769", + "mw": 220.7 + }, + { + "smiles": "CC1C2=C3C(=C(NC3=C(C=C2)Cl)CO)CCN1", + "cid": 19770, + "name": "Compound_19770", + "mw": 250.73 + }, + { + "smiles": "CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1C", + "cid": 19771, + "name": "Compound_19771", + "mw": 234.73 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)N1CC1", + "cid": 19772, + "name": "Compound_19772", + "mw": 309.54 + }, + { + "smiles": "CCC(C)CCCC(C)CCCC(C)C", + "cid": 19773, + "name": "Compound_19773", + "mw": 212.42 + }, + { + "smiles": "CCCC(C)CCCC(C)CCCC(C)C", + "cid": 19774, + "name": "Compound_19774", + "mw": 226.45 + }, + { + "smiles": "CCCCCC(C)CCCC(C)CCCC(C)C", + "cid": 19775, + "name": "Compound_19775", + "mw": 254.5 + }, + { + "smiles": "CCNC(=O)C1=C(C=CC(=C1O)C(C)C)C", + "cid": 19776, + "name": "Compound_19776", + "mw": 221.3 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)NCC2=CC=CC=C2", + "cid": 19777, + "name": "Compound_19777", + "mw": 283.37 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC)C(=O)NC2=CC=C(C=C2)O", + "cid": 19778, + "name": "Compound_19778", + "mw": 299.37 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCC(C2=CC=CC=C2)OC(=O)C", + "cid": 19779, + "name": "Compound_19779", + "mw": 397.47 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCOC(=O)C", + "cid": 19780, + "name": "Compound_19780", + "mw": 321.37 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCC2=CC=CC=C2", + "cid": 19781, + "name": "Compound_19781", + "mw": 339.44 + }, + { + "smiles": "CCCCOCCOCCOCC", + "cid": 19782, + "name": "Compound_19782", + "mw": 190.28 + }, + { + "smiles": "CC1C(=O)N(C(=O)C12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C", + "cid": 19783, + "name": "Compound_19783", + "mw": 360.43 + }, + { + "smiles": "CC[NH+](CC)CCCC[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 19784, + "name": "Compound_19784", + "mw": 342.18 + }, + { + "smiles": "CCN(CC)CCCCN(CCCl)CCCl", + "cid": 19785, + "name": "Compound_19785", + "mw": 269.26 + }, + { + "smiles": "CCCCCCOP(=O)(O)O", + "cid": 19787, + "name": "Compound_19787", + "mw": 182.16 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2OC1=O.[Cl-]", + "cid": 19788, + "name": "Compound_19788", + "mw": 270.76 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2OC1=O", + "cid": 19789, + "name": "Compound_19789", + "mw": 234.3 + }, + { + "smiles": "C1=CC(=C(C=C1S(=O)(=O)N)N)SSC2=C(C=C(C=C2)S(=O)(=O)N)N", + "cid": 19790, + "name": "Compound_19790", + "mw": 406.54 + }, + { + "smiles": "C1CCN(CC1)CCN2C3=C(C=C(C=C3)Cl)NC4=CC=CC=C4C2=O", + "cid": 19791, + "name": "Compound_19791", + "mw": 355.87 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=CC(=C3)OC", + "cid": 19792, + "name": "Compound_19792", + "mw": 311.39 + }, + { + "smiles": "CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C", + "cid": 19793, + "name": "Compound_19793", + "mw": 236.36 + }, + { + "smiles": "CCCCCCC#CC(=O)N", + "cid": 19794, + "name": "Compound_19794", + "mw": 153.22 + }, + { + "smiles": "C1=CC=C(C=C1)SSCC[NH3+].[Cl-]", + "cid": 19795, + "name": "Compound_19795", + "mw": 221.78 + }, + { + "smiles": "C1=CC=C(C=C1)SSCCN", + "cid": 19796, + "name": "Compound_19796", + "mw": 185.32 + }, + { + "smiles": "CN=C(N)NCC1=CC=CC=C1Cl", + "cid": 19797, + "name": "Compound_19797", + "mw": 197.67 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C(N)N)Br", + "cid": 19798, + "name": "Compound_19798", + "mw": 228.09 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CN=C(N)N", + "cid": 19799, + "name": "Compound_19799", + "mw": 218.09 + }, + { + "smiles": "CCCCCCC(CCCC)CO", + "cid": 19800, + "name": "Compound_19800", + "mw": 186.34 + }, + { + "smiles": "CCCCCCCC=CC=O", + "cid": 19801, + "name": "Compound_19801", + "mw": 154.25 + }, + { + "smiles": "CC(C)CC(=O)OCC=C(C)CCC=C(C)C", + "cid": 19802, + "name": "Compound_19802", + "mw": 238.37 + }, + { + "smiles": "CC=CC=CC(=O)C", + "cid": 19803, + "name": "Compound_19803", + "mw": 110.16 + }, + { + "smiles": "CN(C)C(=O)CC1=CC=CC2=C1CCCC2", + "cid": 19804, + "name": "Compound_19804", + "mw": 217.31 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)CC.Cl.Cl", + "cid": 19805, + "name": "Compound_19805", + "mw": 503.52 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)CC", + "cid": 19806, + "name": "Compound_19806", + "mw": 430.59 + }, + { + "smiles": "CCOC(=O)CO[NH3+].[Cl-]", + "cid": 19807, + "name": "Compound_19807", + "mw": 155.58 + }, + { + "smiles": "CCOC(=O)CON", + "cid": 19808, + "name": "Compound_19808", + "mw": 119.12 + }, + { + "smiles": "C1CC[NH+](CC1)CCSC2=NC3=CC=CC=C3O2.[Cl-]", + "cid": 19809, + "name": "Compound_19809", + "mw": 298.84 + }, + { + "smiles": "C1CCN(CC1)CCSC2=NC3=CC=CC=C3O2", + "cid": 19810, + "name": "Compound_19810", + "mw": 262.38 + }, + { + "smiles": "C[N+](C)(C)CC#CCC1CCCC1=O.[I-]", + "cid": 19811, + "name": "Compound_19811", + "mw": 321.2 + }, + { + "smiles": "CC(=O)CCC#CC[NH+]1CCCC1.C(=O)(C(=O)[O-])O", + "cid": 19813, + "name": "Compound_19813", + "mw": 269.3 + }, + { + "smiles": "CC(=O)CCC#CCN1CCCC1", + "cid": 19814, + "name": "Compound_19814", + "mw": 179.26 + }, + { + "smiles": "CC(=O)CCC#CC[NH+](C)C.C(=O)(C(=O)[O-])O", + "cid": 19815, + "name": "Compound_19815", + "mw": 243.26 + }, + { + "smiles": "CC(=O)CCC#CCN(C)C", + "cid": 19816, + "name": "Compound_19816", + "mw": 153.22 + }, + { + "smiles": "CC(=O)CCC#CC[N+](C)(C)C.[I-]", + "cid": 19817, + "name": "Compound_19817", + "mw": 295.16 + }, + { + "smiles": "CC(=O)OCC#CC[N+](C)(C)C.[I-]", + "cid": 19819, + "name": "Compound_19819", + "mw": 297.14 + }, + { + "smiles": "C(CCCCl)CCC(Cl)(Cl)Cl", + "cid": 19821, + "name": "Compound_19821", + "mw": 237.99 + }, + { + "smiles": "C[C@H]1C[C@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)N(C)C)O)C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C", + "cid": 19822, + "name": "Compound_19822", + "mw": 687.87 + }, + { + "smiles": "CCC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)CC", + "cid": 19823, + "name": "Compound_19823", + "mw": 462.56 + }, + { + "smiles": "CN(C)CCCN1C2=C(C(=CC=C2)O)SC3=C1C=C(C=C3)Cl", + "cid": 19824, + "name": "Compound_19824", + "mw": 334.87 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)O)SC3=C1C=C(C=C3)Cl", + "cid": 19825, + "name": "Compound_19825", + "mw": 334.87 + }, + { + "smiles": "CC1CC(C(=O)O1)CC=C", + "cid": 19826, + "name": "Compound_19826", + "mw": 140.18 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(=O)O)O)O", + "cid": 19827, + "name": "Compound_19827", + "mw": 168.15 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=CC(=C(C=C31)Cl)O", 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"Compound_19836", + "mw": 420.52 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)C", + "cid": 19837, + "name": "Compound_19837", + "mw": 207.27 + }, + { + "smiles": "CCOC(=O)C(C)(C)C", + "cid": 19838, + "name": "Compound_19838", + "mw": 130.19 + }, + { + "smiles": "CNNCCOC1=CC=CC=C1", + "cid": 19840, + "name": "Compound_19840", + "mw": 166.22 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1Cl", + "cid": 19841, + "name": "Compound_19841", + "mw": 185.61 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OC(=O)NC", + "cid": 19842, + "name": "Compound_19842", + "mw": 207.27 + }, + { + "smiles": "CN(C)C(=O)OCC#CCN1CCCC1", + "cid": 19843, + "name": "Compound_19843", + "mw": 210.28 + }, + { + "smiles": "COC1=C(C=CC(=C1)C(=O)OC)O", + "cid": 19844, + "name": "Compound_19844", + "mw": 182.17 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC", + "cid": 19845, + "name": "Compound_19845", + "mw": 226.23 + }, + { + "smiles": "CC(C)OCC(C)O", + "cid": 19846, + "name": "Compound_19846", + "mw": 118.18 + }, + { 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}, + { + "smiles": "C1(C(OC(=O)O1)Cl)Cl", + "cid": 19869, + "name": "Compound_19869", + "mw": 156.95 + }, + { + "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O", + "cid": 19870, + "name": "Compound_19870", + "mw": 201.56 + }, + { + "smiles": "CCC(C(C)(C)C)O", + "cid": 19871, + "name": "Compound_19871", + "mw": 116.2 + }, + { + "smiles": "CCC(CCCCCC(=O)O)C(=O)O", + "cid": 19872, + "name": "Compound_19872", + "mw": 202.25 + }, + { + "smiles": "CC1=C(C(=C(C=C1)OC(=O)NC)C)C", + "cid": 19873, + "name": "Compound_19873", + "mw": 193.25 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)I)C(Cl)(Cl)Cl)I", + "cid": 19874, + "name": "Compound_19874", + "mw": 537.39 + }, + { + "smiles": "CC(C1=CC=CC=C1)NNC(=O)C", + "cid": 19875, + "name": "Compound_19875", + "mw": 178.23 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C2=CC=CC=C2)C", + "cid": 19876, + "name": "Compound_19876", + "mw": 196.29 + }, + { + "smiles": "C1=CC(=C(C(=C1O)O)Cl)Cl", + "cid": 19877, + "name": "Compound_19877", + "mw": 179.0 + }, + { + "smiles": "CC(C)(C)C1=CC=NC=C1", + "cid": 19878, + "name": "Compound_19878", + "mw": 135.21 + }, + { + "smiles": "CC(C1=CC=CC=C1)N[NH3+].OS(=O)(=O)[O-]", + "cid": 19879, + "name": "Compound_19879", + "mw": 234.28 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O", + "cid": 19880, + "name": "Compound_19880", + "mw": 536.66 + }, + { + "smiles": "CC1C(C(C(C(O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O", + "cid": 19881, + "name": "Compound_19881", + "mw": 552.66 + }, + { + "smiles": "C[Si](C)(O[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 19882, + "name": "Compound_19882", + "mw": 484.82 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1[N+](C)(C)C.[I-]", + "cid": 19884, + "name": "Compound_19884", + "mw": 336.17 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", + "cid": 19886, + "name": "Compound_19886", + "mw": 336.17 + }, + 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"Compound_19897", + "mw": 325.8 + }, + { + "smiles": "CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(C)(C)C)[N+](=O)[O-]", + "cid": 19898, + "name": "Compound_19898", + "mw": 254.24 + }, + { + "smiles": "C1CC2CCC1C[NH+](C2)CCC(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 19899, + "name": "Compound_19899", + "mw": 355.95 + }, + { + "smiles": "C1CC2CCC1CN(C2)CCC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 19900, + "name": "Compound_19900", + "mw": 319.49 + }, + { + "smiles": "CCC1=CN=CC(=C1)C", + "cid": 19901, + "name": "Compound_19901", + "mw": 121.18 + }, + { + "smiles": "C(=NN)(NN)NN", + "cid": 19903, + "name": "Compound_19903", + "mw": 104.12 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)OC", + "cid": 19904, + "name": "Compound_19904", + "mw": 155.16 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)N=NC(C#N)C#N)Cl", + "cid": 19905, + "name": "Compound_19905", + "mw": 239.06 + }, + { + "smiles": "COC1=CC2=C(CC(CC2)[NH3+])C=C1.[Cl-]", + "cid": 19906, + "name": "Compound_19906", + "mw": 213.71 + }, + { + "smiles": 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"smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC", + "cid": 19973, + "name": "Compound_19973", + "mw": 349.34 + }, + { + "smiles": "CCC(C)CCC=C(C)C", + "cid": 19974, + "name": "Compound_19974", + "mw": 140.27 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 19975, + "name": "Compound_19975", + "mw": 375.9 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CCC[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 19977, + "name": "Compound_19977", + "mw": 403.95 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 19979, + "name": "Compound_19979", + "mw": 396.32 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC(C2=CC=C(C=C2)Cl)C(C#N)C#N", + "cid": 19981, + "name": "Compound_19981", + "mw": 294.75 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1OCC=C", + "cid": 19983, + "name": "Compound_19983", + "mw": 207.23 + }, + { + "smiles": "CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CO)C", + "cid": 19984, + "name": 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20016, + "name": "Compound_20016", + "mw": 357.5 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 20017, + "name": "Compound_20017", + "mw": 452.81 + }, + { + "smiles": "CCSC[NH+]1CC[NH+](C1)CSCC.[Cl-].[Cl-]", + "cid": 20018, + "name": "Compound_20018", + "mw": 293.33 + }, + { + "smiles": "CCSCN1CCN(C1)CSCC", + "cid": 20019, + "name": "Compound_20019", + "mw": 220.41 + }, + { + "smiles": "C[NH+](C)CCCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", + "cid": 20020, + "name": "Compound_20020", + "mw": 448.8 + }, + { + "smiles": "CN(C)CCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", + "cid": 20021, + "name": "Compound_20021", + "mw": 375.88 + }, + { + "smiles": "CC[NH+](CC)CCCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]", + "cid": 20022, + "name": "Compound_20022", + "mw": 476.85 + }, + { + "smiles": "CCN(CC)CCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", + "cid": 20023, + "name": "Compound_20023", + "mw": 403.93 + }, + { + "smiles": "CC=CCO", + "cid": 20024, + "name": "Compound_20024", + "mw": 72.11 + }, + { + "smiles": "CC(=O)N(C=C)C1=CC=CC=C1", + "cid": 20025, + "name": "Compound_20025", + "mw": 161.2 + }, + { + "smiles": "CC(C(=O)C)Cl", + "cid": 20026, + "name": "Compound_20026", + "mw": 106.55 + }, + { + "smiles": "CCCCOC(=S)SC(=S)OCCCC", + "cid": 20027, + "name": "Compound_20027", + "mw": 266.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)N(CCF)CCF)C(=O)O", + "cid": 20028, + "name": "Compound_20028", + "mw": 376.4 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)O)N(CCF)CCCl", + "cid": 20029, + "name": "Compound_20029", + "mw": 287.76 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)O)N(CCF)CCF", + "cid": 20030, + "name": "Compound_20030", + "mw": 271.31 + }, + { + "smiles": "COC(=O)CCCC1=CC=C(C=C1)[NH2+]CCF.[Cl-]", + "cid": 20031, + "name": "Compound_20031", + "mw": 275.75 + }, + { + "smiles": "COC(=O)CCCC1=CC=C(C=C1)NCCF", + "cid": 20032, + "name": "Compound_20032", + "mw": 239.29 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)O)N(CCF)CCCl", + "cid": 20033, + "name": "Compound_20033", + "mw": 271.72 + }, + { + "smiles": "C1=CC(=CC=C1CCC(=O)O)N(CCF)CCF", + "cid": 20034, + "name": "Compound_20034", + "mw": 257.28 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)O)N(CCF)CCF", + "cid": 20035, + "name": "Compound_20035", + "mw": 255.26 + }, + { + "smiles": "CC(C)SSC(C(Cl)Cl)Cl", + "cid": 20036, + "name": "Compound_20036", + "mw": 239.62 + }, + { + "smiles": "C1=CC=C2C(=C1)NC3=CC=CC=C3[As]2O[As]4C5=CC=CC=C5NC6=CC=CC=C64", + "cid": 20037, + "name": "Compound_20037", + "mw": 500.27 + }, + { + "smiles": "C1CCN(CC1)C2=CC=CC=C2", + "cid": 20038, + "name": "Compound_20038", + "mw": 161.25 + }, + { + "smiles": "C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N", + "cid": 20039, + "name": "Compound_20039", + "mw": 235.25 + }, + { + "smiles": "CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 20040, + "name": "Compound_20040", + "mw": 296.32 + }, + { + "smiles": "CCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", + "cid": 20041, + "name": "Compound_20041", + "mw": 254.24 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 20042, + "name": "Compound_20042", + "mw": 240.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 20043, + "name": "Compound_20043", + "mw": 260.2 + }, + { + "smiles": "C1CCC(CC1)C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 20044, + "name": "Compound_20044", + "mw": 266.25 + }, + { + "smiles": "CC1(CCC(C(C1)(C)CN=C=O)N=C=O)C", + "cid": 20045, + "name": "Compound_20045", + "mw": 222.29 + }, + { + "smiles": "CC1C(CCC1(C)O)C(=C)C", + "cid": 20046, + "name": "Compound_20046", + "mw": 154.25 + }, + { + "smiles": "C[C@]12CCC3C([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@]6([C@@]3(CC[C@@H](C6)O)C)O", + "cid": 20047, + "name": "Compound_20047", + "mw": 416.51 + }, + { + "smiles": "C(CSC[C@@H](C(=O)O)N)[NH3+].[Cl-]", + "cid": 20048, + "name": 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20057, + "name": "Compound_20057", + "mw": 138.25 + }, + { + "smiles": "CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C", + "cid": 20058, + "name": "Compound_20058", + "mw": 370.31 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC[NH2+]C(C)CC2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 20059, + "name": "Compound_20059", + "mw": 369.38 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCNC(C)CC2=CC=CC=C2", + "cid": 20060, + "name": "Compound_20060", + "mw": 296.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N", + "cid": 20061, + "name": "Compound_20061", + "mw": 183.21 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N", + "cid": 20062, + "name": "Compound_20062", + "mw": 193.12 + }, + { + "smiles": "CCCSCC", + "cid": 20063, + "name": "Compound_20063", + "mw": 104.22 + }, + { + "smiles": "CCOC(=O)NN", + "cid": 20064, + "name": "Compound_20064", + "mw": 104.11 + }, + { + "smiles": "CC(=O)C(C(=O)NC)Cl", + "cid": 20065, + "name": "Compound_20065", + "mw": 149.58 + }, + { 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144.22 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 20085, + "name": "Compound_20085", + "mw": 239.28 + }, + { + "smiles": "C1CN1CCC(=O)OCCOC(=O)CCN2CC2", + "cid": 20086, + "name": "Compound_20086", + "mw": 256.3 + }, + { + "smiles": "CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", + "cid": 20087, + "name": "Compound_20087", + "mw": 234.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NN", + "cid": 20088, + "name": "Compound_20088", + "mw": 298.51 + }, + { + "smiles": "C1CN(CCN1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4", + "cid": 20090, + "name": "Compound_20090", + "mw": 382.9 + }, + { + "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", + "cid": 20091, + "name": "Compound_20091", + "mw": 446.78 + }, + { + "smiles": "CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", + "cid": 20092, + "name": "Compound_20092", + "mw": 373.86 + }, + { + "smiles": "CCN(CC)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl", + "cid": 20093, + "name": "Compound_20093", + 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308.34 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CCCCC5", + "cid": 20110, + "name": "Compound_20110", + "mw": 402.45 + }, + { + "smiles": "CCCCOCCCCO", + "cid": 20111, + "name": "Compound_20111", + "mw": 146.23 + }, + { + "smiles": "CC(CC(=O)C)O", + "cid": 20112, + "name": "Compound_20112", + "mw": 102.13 + }, + { + "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)OCCO)Br)C2=CC(=C(C(=C2)Br)OCCO)Br", + "cid": 20113, + "name": "Compound_20113", + "mw": 631.98 + }, + { + "smiles": "C1CC[C@@]23CCN([C@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5", + "cid": 20114, + "name": "Compound_20114", + "mw": 297.44 + }, + { + "smiles": "CS(=O)(=O)C1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 20115, + "name": "Compound_20115", + "mw": 259.54 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)[As]=O", + "cid": 20116, + "name": "Compound_20116", + "mw": 239.15 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)[As]=O", + "cid": 20117, + "name": "Compound_20117", + "mw": 308.04 + }, + { + "smiles": "C1=CC=C(C=C1)CCNCC(C2=CC=CC=C2)O", + "cid": 20118, + "name": "Compound_20118", + "mw": 241.33 + }, + { + "smiles": "CC(C)NCC(C1=CC=CC=C1)O", + "cid": 20119, + "name": "Compound_20119", + "mw": 179.26 + }, + { + "smiles": "CN(C)[N+](=O)[O-]", + "cid": 20120, + "name": "Compound_20120", + "mw": 90.08 + }, + { + "smiles": "CCCCN(CCCC)[N+](=O)[O-]", + "cid": 20121, + "name": "Compound_20121", + "mw": 174.24 + }, + { + "smiles": "C1COCCN1[N+](=O)[O-]", + "cid": 20122, + "name": "Compound_20122", + "mw": 132.12 + }, + { + "smiles": "CN(CCN(C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 20123, + "name": "Compound_20123", + "mw": 178.15 + }, + { + "smiles": "C1CN(CCN1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 20124, + "name": "Compound_20124", + "mw": 176.13 + }, + { + "smiles": "CCCCC(CC)C(=O)N", + "cid": 20125, + "name": "Compound_20125", + "mw": 143.23 + }, + { + "smiles": "CCCCCC(CC)C(=O)N", + "cid": 20126, + "name": "Compound_20126", + "mw": 157.26 + }, + { + "smiles": "CCC(=CC)C1=CC=CC=C1", + "cid": 20127, + "name": "Compound_20127", + "mw": 146.23 + }, + { + "smiles": "C1CCC2(CC1)OCC(O2)CO", + "cid": 20128, + "name": "Compound_20128", + "mw": 172.22 + }, + { + "smiles": "CC(CO)OC1=CC=CC=C1", + "cid": 20129, + "name": "Compound_20129", + "mw": 152.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=CC=CC=C2C.[Cl-]", + "cid": 20130, + "name": "Compound_20130", + "mw": 389.93 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C(C)C(=O)NC2=C(C=CC=C2C)C.[Cl-]", + "cid": 20132, + "name": "Compound_20132", + "mw": 417.98 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC(=O)C[N+](C)(C)CC(=O)NC2=C(C=CC=C2C)C)C.[Cl-]", + "cid": 20134, + "name": "Compound_20134", + "mw": 403.95 + }, + { + "smiles": "CCC(CC)(CC)C1=CC=CC=C1", + "cid": 20136, + "name": "Compound_20136", + "mw": 176.3 + }, + { + "smiles": "CCC(C(=O)O)Cl", + "cid": 20137, + "name": "Compound_20137", + "mw": 122.55 + }, + { + "smiles": "CC=CC=O", + "cid": 20138, + "name": "Compound_20138", + "mw": 70.09 + }, + { + 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"CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C", + "cid": 20353, + "name": "Compound_20353", + "mw": 530.79 + }, + { + "smiles": "CCCC(=O)OC1=CC=CC=C1", + "cid": 20354, + "name": "Compound_20354", + "mw": 164.2 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CCCC5", + "cid": 20355, + "name": "Compound_20355", + "mw": 388.42 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCC5COC(=O)O5", + "cid": 20356, + "name": "Compound_20356", + "mw": 428.48 + }, + { + "smiles": "CCCCCCC1OCC(O1)C", + "cid": 20357, + "name": "Compound_20357", + "mw": 172.27 + }, + { + "smiles": "C1CCC(CC1)OC=O", + "cid": 20358, + "name": "Compound_20358", + "mw": 128.17 + }, + { + "smiles": "CCCCCC1(OCCO1)C", + "cid": 20359, + "name": "Compound_20359", + "mw": 158.24 + }, + { + "smiles": "CCCC1(OCCO1)C", + "cid": 20360, + "name": "Compound_20360", + "mw": 130.19 + }, + { + "smiles": "CC1COC(O1)C(Cl)(Cl)Cl", + "cid": 20361, + "name": "Compound_20361", + "mw": 205.47 + }, + { + "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", + "cid": 20362, + "name": "Compound_20362", + "mw": 390.16 + }, + { + "smiles": "C1CCC(CC1)CCCCCCO", + "cid": 20364, + "name": "Compound_20364", + "mw": 184.32 + }, + { + "smiles": "C1CCC(=C(C#N)C#N)CC1", + "cid": 20365, + "name": "Compound_20365", + "mw": 146.19 + }, + { + "smiles": "C1CCC2(CC1)C(C(=O)NC(=O)C2C#N)C#N", + "cid": 20366, + "name": "Compound_20366", + "mw": 231.25 + }, + { + "smiles": "CCC1[C@H](N2C3CC1C4C2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O", + "cid": 20367, + "name": "Compound_20367", + "mw": 326.44 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCN", + "cid": 20369, + "name": "Compound_20369", + "mw": 133.19 + }, + { + "smiles": "CCCCCC1(OCC(O1)CO)C", + "cid": 20370, + "name": "Compound_20370", + "mw": 188.27 + }, + { + "smiles": "CC1(OCC(O1)CO)C2=CC=CC=C2", + "cid": 20371, + "name": "Compound_20371", + "mw": 194.23 + }, + { + "smiles": "CCCC1(OCC(O1)CO)C", + "cid": 20372, + "name": "Compound_20372", + "mw": 160.21 + }, + { + "smiles": "CC1(OCC(O1)CO)C2=CC=CS2", + "cid": 20373, + "name": "Compound_20373", + "mw": 200.26 + }, + { + "smiles": "CC1(OCC(O1)CCl)C", + "cid": 20374, + "name": "Compound_20374", + "mw": 150.6 + }, + { + "smiles": "C1C(OC(O1)C(Cl)(Cl)Cl)CCl", + "cid": 20375, + "name": "Compound_20375", + "mw": 239.91 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O", + "cid": 20376, + "name": "Compound_20376", + "mw": 185.23 + }, + { + "smiles": "CCN1CC(C1)C2=CC=CC=C2", + "cid": 20377, + "name": "Compound_20377", + "mw": 161.25 + }, + { + "smiles": "COC(C=CC1=CC=CC=C1)OC", + "cid": 20378, + "name": "Compound_20378", + "mw": 178.23 + }, + { + "smiles": "CCN(CC)CCNC1=NC(=NC(=C1)C)N=C(N)NC2=CC=C(C=C2)Cl", + "cid": 20379, + "name": "Compound_20379", + "mw": 375.91 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC(C(=O)C)C(=O)C2=CC=CC=C2", + "cid": 20380, + "name": "Compound_20380", + "mw": 280.33 + }, + { + "smiles": "C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@@](O2)(O[C@H]1C4O)O)O)N)O)O)O", + "cid": 20382, + "name": "Compound_20382", + "mw": 319.27 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N", + "cid": 20383, + "name": "Compound_20383", + "mw": 357.42 + }, + { + "smiles": "CC1C(CCCN1CC(=O)C2=CC=CC=C2)(C)C3=CC(=CC=C3)O.Cl", + "cid": 20384, + "name": "Compound_20384", + "mw": 359.9 + }, + { + "smiles": "CC1C(CCCN1CC(=O)C2=CC=CC=C2)(C)C3=CC(=CC=C3)O", + "cid": 20385, + "name": "Compound_20385", + "mw": 323.44 + }, + { + "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C", + "cid": 20386, + "name": "Compound_20386", + "mw": 454.65 + }, + { + "smiles": "C1=CC(=C(C=C1O)O)C2=C(C=C(C=C2)O)O", + "cid": 20387, + "name": "Compound_20387", + "mw": 218.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)[O-])Br)OC5=C3C=CC(=C5Br)[O-].[Na+].[Na+]", + "cid": 20388, + "name": "Compound_20388", + "mw": 534.07 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)O)C(=O)O", + "cid": 20389, + "name": "Compound_20389", + "mw": 244.33 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C", + "cid": 20390, + "name": "Compound_20390", + "mw": 884.42 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C", + "cid": 20391, + "name": "Compound_20391", + "mw": 716.1 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1C(=O)O", + "cid": 20392, + "name": "Compound_20392", + "mw": 180.16 + }, + { + "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O", + "cid": 20393, + "name": "Compound_20393", + "mw": 278.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)CCl", + "cid": 20394, + "name": "Compound_20394", + "mw": 177.63 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3", + "cid": 20395, + "name": "Compound_20395", + "mw": 367.49 + }, + { + "smiles": "CC1=CC=CC=C1C2(OCC(O2)CO)C", + "cid": 20396, + "name": "Compound_20396", + "mw": 208.26 + }, + { + "smiles": "CCCC1(OCC(O1)CO)C2=CC=CC=C2", + "cid": 20397, + "name": "Compound_20397", + "mw": 222.28 + }, + { + "smiles": "C(=O)(N)NNC(=O)NN", + "cid": 20398, + "name": "Compound_20398", + "mw": 133.11 + }, + { + "smiles": "C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O", + "cid": 20399, + "name": "Compound_20399", + "mw": 304.25 + }, + { + "smiles": "C[NH+](C)CCC1=CNC2=C1C=C(C=C2)O.C(=O)(C(=O)[O-])O", + "cid": 20400, + "name": "Compound_20400", + "mw": 294.31 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC(=C2)C(=O)O", + "cid": 20401, + "name": "Compound_20401", + "mw": 191.19 + }, + { + "smiles": "CC1=CC(=C(C=C1CO)C(C)C)O", + "cid": 20402, + "name": "Compound_20402", + "mw": 180.25 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)OCC(=O)OCCF", + "cid": 20403, + "name": "Compound_20403", + "mw": 248.25 + }, + { + "smiles": "CC(C)CCC(C(C)C)C(=O)O", + "cid": 20404, + "name": "Compound_20404", + "mw": 172.27 + }, + { + "smiles": "CCC1(CSC(=NC1=O)NC(=O)C)CC", + "cid": 20406, + "name": "Compound_20406", + "mw": 228.32 + }, + { + "smiles": "CC(=O)NC1=NC(=O)C(CS1)C2=CC=CC=C2", + "cid": 20407, + "name": "Compound_20407", + "mw": 248.31 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)I)O)[Hg])I)S(=O)(=O)O", + "cid": 20409, + "name": "Compound_20409", + "mw": 819.74 + }, + { + "smiles": "CC1OCC(O1)C[N+](C)(C)C.[I-]", + "cid": 20410, + "name": "Compound_20410", + "mw": 287.14 + }, + { + "smiles": "C(C=O)[Hg]CC=O", + "cid": 20412, + "name": "Compound_20412", + "mw": 286.68 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)C(=O)O)O", + "cid": 20413, + "name": "Compound_20413", + "mw": 194.23 + }, + { + "smiles": "CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C", + "cid": 20414, + "name": "Compound_20414", + "mw": 226.45 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)O)C", + "cid": 20415, + "name": "Compound_20415", + "mw": 242.28 + }, + { + "smiles": "CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl", + "cid": 20416, + "name": "Compound_20416", + "mw": 381.15 + }, + { + "smiles": "C1COCCN1C=O", + "cid": 20417, + "name": "Compound_20417", + "mw": 115.13 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O", + "cid": 20419, + "name": "Compound_20419", + "mw": 314.34 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)C)Cl", + "cid": 20420, + "name": "Compound_20420", + "mw": 168.67 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)Cl", + "cid": 20421, + "name": "Compound_20421", + "mw": 168.67 + }, + { + "smiles": "C1CCCCNCCCC1", + "cid": 20422, + "name": "Compound_20422", + "mw": 141.26 + }, + { + "smiles": "C1CCN(C1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 20423, + "name": "Compound_20423", + "mw": 325.41 + }, + { + "smiles": "C1COCC[NH+]1CCC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]", + "cid": 20424, + "name": "Compound_20424", + "mw": 375.9 + }, + { + "smiles": "C1COCCN1CCC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3", + "cid": 20425, + "name": "Compound_20425", + "mw": 339.44 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Br)(Br)Br)Cl", + "cid": 20426, + "name": 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"CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O", + "cid": 20432, + "name": "Compound_20432", + "mw": 578.62 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CN2CC(=NO)N", + "cid": 20433, + "name": "Compound_20433", + "mw": 189.22 + }, + { + "smiles": "CC(C)C1(OCCO1)C", + "cid": 20434, + "name": "Compound_20434", + "mw": 130.19 + }, + { + "smiles": "CC(C)(C1CC23C=CC1([C@@H]4[C@]25CCN([C@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", + "cid": 20435, + "name": "Compound_20435", + "mw": 423.55 + }, + { + "smiles": "CC(C)C(=O)NC1=CC=CC=C1", + "cid": 20436, + "name": "Compound_20436", + "mw": 163.22 + }, + { + "smiles": "CSC1=NC(=NC(=N1)Cl)SC", + "cid": 20437, + "name": "Compound_20437", + "mw": 207.71 + }, + { + "smiles": "CSC1=NC(=NC(=N1)N=[N+]=[N-])SC", + "cid": 20438, + "name": "Compound_20438", + "mw": 214.28 + }, + { + "smiles": "COC1=NC(=NC(=N1)Cl)SC", + "cid": 20439, + "name": "Compound_20439", + "mw": 191.64 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)Cl)OC", + "cid": 20440, + "name": "Compound_20440", + "mw": 202.64 + }, + { + "smiles": "CN(CC(=O)O)CC(=O)O", + "cid": 20441, + "name": "Compound_20441", + "mw": 147.13 + }, + { + "smiles": "CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", + "cid": 20442, + "name": "Compound_20442", + "mw": 306.27 + }, + { + "smiles": "C1=CSC(=C1)C(C2=CC=CS2)C(=O)O", + "cid": 20443, + "name": "Compound_20443", + "mw": 224.31 + }, + { + "smiles": "C1CCC(CC1)CC2=CC=CC=C2", + "cid": 20444, + "name": "Compound_20444", + "mw": 174.29 + }, + { + "smiles": "CC1=NC(=CC=C1)C2=CC=CC(=N2)C", + "cid": 20445, + "name": "Compound_20445", + "mw": 184.24 + }, + { + "smiles": "CC=C(C=O)C1=CC=CC=C1", + "cid": 20446, + "name": "Compound_20446", + "mw": 146.19 + }, + { + "smiles": "CC(=C(C1=CC=CC=C1)C(=O)O)C", + "cid": 20447, + "name": "Compound_20447", + "mw": 176.21 + }, + { + "smiles": "C1(C(=C(C(=O)O1)Cl)Cl)OC2C(=C(C(=O)O2)Cl)Cl", + "cid": 20448, + "name": "Compound_20448", + "mw": 319.91 + }, + { + "smiles": "C1=COC=C1CO", + "cid": 20449, + "name": "Compound_20449", + "mw": 98.1 + }, + { + "smiles": "C1=CC(=O)OC2=CC3=C(C=CC(=O)O3)C=C21", + "cid": 20450, + "name": "Compound_20450", + "mw": 214.18 + }, + { + "smiles": "CCCCOCCOCC", + "cid": 20451, + "name": "Compound_20451", + "mw": 146.23 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl", + "cid": 20452, + "name": "Compound_20452", + "mw": 313.65 + }, + { + "smiles": "CC(C)C(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", + "cid": 20453, + "name": "Compound_20453", + "mw": 327.53 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", + "cid": 20454, + "name": "Compound_20454", + "mw": 439.74 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)CC#N", + "cid": 20455, + "name": "Compound_20455", + "mw": 157.18 + }, + { + "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC3=CC=CC=C32)C4=CC=C(C=C4)Cl", + "cid": 20456, + "name": "Compound_20456", + "mw": 420.94 + }, + { + "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CO2)C3=CC=C(C=C3)Cl", + "cid": 20457, + "name": "Compound_20457", + "mw": 360.84 + }, + { + "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)Cl", + "cid": 20458, + "name": "Compound_20458", + "mw": 409.92 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)NCC)Cl", + "cid": 20459, + "name": "Compound_20459", + "mw": 216.67 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)Cl)OCCC", + "cid": 20460, + "name": "Compound_20460", + "mw": 230.7 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)OC(C)C", + "cid": 20461, + "name": "Compound_20461", + "mw": 230.7 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC=C", + "cid": 20462, + "name": "Compound_20462", + "mw": 214.66 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)Cl)OCC=C", + "cid": 20463, + "name": "Compound_20463", + "mw": 226.67 + }, + { + "smiles": "CCCC(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", + "cid": 20464, + "name": "Compound_20464", + "mw": 273.34 + }, + { + "smiles": "CC1(C(O1)C(=O)N)C", + "cid": 20465, + "name": "Compound_20465", + "mw": 115.13 + }, + { + "smiles": "C1(=NNN=N1)N", + "cid": 20467, + "name": "Compound_20467", + "mw": 85.07 + }, + { + "smiles": "CC1=CC(=CC(=C1SC2=C(C=C(C=C2C)Cl)O)O)Cl", + "cid": 20468, + "name": "Compound_20468", + "mw": 315.22 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C", + "cid": 20469, + "name": "Compound_20469", + "mw": 408.92 + }, + { + "smiles": "CCCCC(=O)N1CCCC1", + "cid": 20470, + "name": "Compound_20470", + "mw": 155.24 + }, + { + "smiles": "C1CCC2(CC1)CCOC2=O", + "cid": 20472, + "name": "Compound_20472", + "mw": 154.21 + }, + { + "smiles": "CO[Si](CCCS)(OC)OC", + "cid": 20473, + "name": "Compound_20473", + "mw": 196.34 + }, + { + "smiles": "CCC1CCCCC1=O", + "cid": 20474, + "name": "Compound_20474", + "mw": 126.2 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3(CCC(=O)O4)C)C)O", + "cid": 20475, + "name": "Compound_20475", + "mw": 306.45 + }, + { + "smiles": "CCN(CC)CCC(=O)OC1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 20476, + "name": "Compound_20476", + "mw": 309.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCC(=O)O)CCC(=O)O", + "cid": 20477, + "name": "Compound_20477", + "mw": 310.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCC#N)CCC#N", + "cid": 20478, + "name": "Compound_20478", + "mw": 272.35 + }, + { + "smiles": "B(CCCC)(O)O", + "cid": 20479, + "name": "Compound_20479", + "mw": 101.94 + }, + { + "smiles": "CC1CCOS(=O)(=O)O1", + "cid": 20480, + "name": "Compound_20480", + "mw": 152.17 + }, + { + "smiles": "CC1CCOS(=O)O1", + "cid": 20481, + "name": "Compound_20481", + "mw": 136.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C3=CC=CC=C3)O", + "cid": 20482, + "name": "Compound_20482", + "mw": 274.36 + }, + { + "smiles": "C(CSSSCCO)O", + "cid": 20483, + "name": "Compound_20483", + "mw": 186.32 + }, + { + "smiles": "C1[C@H]([C@H]([C@@H]([C@](O1)(CN)O)O)O)O", + "cid": 20484, + "name": "Compound_20484", + "mw": 179.17 + }, + { + "smiles": "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC", + "cid": 20485, + "name": "Compound_20485", + "mw": 336.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl", + "cid": 20486, + "name": "Compound_20486", + "mw": 423.27 + }, + { + "smiles": "C1CCC2C(C1)CCC(=O)O2", + "cid": 20487, + "name": "Compound_20487", + "mw": 154.21 + }, + { + "smiles": "C1=CC=C(C=C1)[As](CC[As](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 20488, + "name": "Compound_20488", + "mw": 486.32 + }, + { + "smiles": "COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)O", + "cid": 20489, + "name": "Compound_20489", + "mw": 284.27 + }, + { + "smiles": "C1CCC(CC1)CC2CCCC2", + "cid": 20490, + "name": "Compound_20490", + "mw": 166.31 + }, + { + "smiles": "C1COCCN1CC(C2=CC=CC=C2)O", + "cid": 20491, + "name": "Compound_20491", + "mw": 207.27 + }, + { + "smiles": "CC1=C(C=C(C=C1)C2=CC=CC=C2)C", + "cid": 20492, + "name": "Compound_20492", + "mw": 182.27 + }, + { + "smiles": "CCC(C(=O)C)C(=O)O", + "cid": 20493, + "name": "Compound_20493", + "mw": 130.14 + }, + { + "smiles": "CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7C)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)O)C)O", + "cid": 20494, + "name": "Compound_20494", + "mw": 1110.09 + }, + { + "smiles": "CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 20495, + "name": "Compound_20495", + "mw": 442.03 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCBr", + "cid": 20496, + "name": "Compound_20496", + "mw": 347.42 + }, + { + "smiles": "CC(C(CO)O)O", + "cid": 20497, + "name": "Compound_20497", + "mw": 106.12 + }, + { + "smiles": "CC(CCOC(=O)C)OC", + "cid": 20498, + "name": "Compound_20498", + "mw": 146.19 + }, + { + "smiles": "C1=COC(=C1)CSSCC2=CC=CO2", + "cid": 20499, + "name": "Compound_20499", + "mw": 226.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=N", + "cid": 20500, + "name": "Compound_20500", + "mw": 179.22 + }, + { + "smiles": "C1=C(C=C(C(=CC1=O)O)O)C(=O)O", + "cid": 20501, + "name": "Compound_20501", + "mw": 182.13 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2C(O2)C(=O)C3=CC=CC=C3", + "cid": 20502, + "name": "Compound_20502", + "mw": 252.27 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O", + "cid": 20503, + "name": "Compound_20503", + "mw": 388.5 + }, + { + "smiles": "CCCCNCC1COC2=CC=CC=C2O1", + "cid": 20504, + "name": "Compound_20504", + "mw": 221.3 + }, + { + "smiles": "CC(C)CNCC1COC2=CC=CC=C2O1", + "cid": 20505, + "name": "Compound_20505", + "mw": 221.3 + }, + { + "smiles": "CCCCCNCC1COC2=CC=CC=C2O1", + "cid": 20506, + "name": "Compound_20506", + "mw": 235.33 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC(=O)O", + "cid": 20507, + "name": "Compound_20507", + "mw": 194.19 + }, + { + "smiles": "C1CCC(CC1)CCO", + "cid": 20508, + "name": "Compound_20508", + "mw": 128.22 + }, + { + "smiles": "C1CCC(CC1)CCN", + "cid": 20509, + "name": "Compound_20509", + "mw": 127.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCC1CCCCC1", + "cid": 20511, + "name": "Compound_20511", + "mw": 364.7 + }, + { + "smiles": "CCCCCCCCCCCC(CCCCCCCC)C1CCCCC1", + "cid": 20512, + "name": "Compound_20512", + "mw": 364.7 + }, + { + "smiles": "CCCCN(CC)CC", + "cid": 20513, + "name": "Compound_20513", + "mw": 129.25 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC1CCCCC1", + "cid": 20514, + "name": "Compound_20514", + "mw": 336.65 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)OC", + "cid": 20515, + "name": "Compound_20515", + "mw": 202.64 + }, + { + "smiles": "COC1=NC(=NC(=N1)NCC=C)Cl", + "cid": 20516, + "name": "Compound_20516", + "mw": 200.63 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=CNC4=CC5=C(C=C43)OCO5", + "cid": 20517, + "name": "Compound_20517", + "mw": 379.46 + }, + { + "smiles": "C[C@@H]1[C@H]2[C@@H](CC(CN2)C)O[C@]13CC[C@H]4[C@@H]5CC=C6CC(CCC6([C@H]5CC4=C3C)C)O", + "cid": 20518, + "name": "Compound_20518", + "mw": 411.63 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 20519, + "name": "Compound_20519", + "mw": 307.33 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"cid": 20529, + "name": "Compound_20529", + "mw": 378.28 + }, + { + "smiles": "C(CNP(=O)(N(CCCl)CCCl)O)CO", + "cid": 20530, + "name": "Compound_20530", + "mw": 279.1 + }, + { + "smiles": "C[NH2+]CCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O.[Cl-]", + "cid": 20531, + "name": "Compound_20531", + "mw": 317.82 + }, + { + "smiles": "CNCCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", + "cid": 20532, + "name": "Compound_20532", + "mw": 281.36 + }, + { + "smiles": "CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C", + "cid": 20533, + "name": "Compound_20533", + "mw": 330.47 + }, + { + "smiles": "CCCCC1=CC=CO1", + "cid": 20534, + "name": "Compound_20534", + "mw": 124.18 + }, + { + "smiles": "CC(C)NNC(=O)C", + "cid": 20535, + "name": "Compound_20535", + "mw": 116.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C(=C3)C=O", + "cid": 20536, + "name": "Compound_20536", + "mw": 256.3 + }, + { + "smiles": "CC1=C(C(=C2C(=C1C)C=CC3=CC=CC=C32)C)C", + "cid": 20537, + "name": "Compound_20537", + "mw": 234.34 + }, + { + "smiles": "C[NH+](C)CCCN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3.[Cl-].[Cl-]", + "cid": 20538, + "name": "Compound_20538", + "mw": 474.23 + }, + { + "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCCl)OCCCCl)Cl", + "cid": 20540, + "name": "Compound_20540", + "mw": 443.65 + }, + { + "smiles": "C[NH+]1CC[NH+](CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42.[Cl-].[Cl-]", + "cid": 20541, + "name": "Compound_20541", + "mw": 405.41 + }, + { + "smiles": "CN1CCN(CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 20542, + "name": "Compound_20542", + "mw": 332.49 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Zn]", + "cid": 20543, + "name": "Compound_20543", + "mw": 457.7 + }, + { + "smiles": "CCC(CC1=CC=C(C=C1)OC)C(CC)C2=CC=C(C=C2)OC", + "cid": 20545, + "name": "Compound_20545", + "mw": 312.45 + }, + { + "smiles": "CCCC(CC)C1=CC=CC=C1", + "cid": 20546, + "name": "Compound_20546", + "mw": 162.28 + }, + { + "smiles": "CC(=O)C(C#N)C1=CC=CC=C1", + "cid": 20547, + "name": "Compound_20547", + "mw": 159.19 + }, + { + "smiles": "CCC(CC)COCCO", + "cid": 20548, + "name": "Compound_20548", + "mw": 146.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCO)NCCO", + "cid": 20549, + "name": "Compound_20549", + "mw": 326.35 + }, + { + "smiles": "CC1=CC(=NC(=N1)Cl)C", + "cid": 20550, + "name": "Compound_20550", + "mw": 142.59 + }, + { + "smiles": "CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)[O-])C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)[O-])C.[Na+].[Na+]", + "cid": 20551, + "name": "Compound_20551", + "mw": 678.7 + }, + { + "smiles": "CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)O)C", + "cid": 20552, + "name": "Compound_20552", + "mw": 634.73 + }, + { + "smiles": "CCC(C#N)O", + "cid": 20553, + "name": "Compound_20553", + "mw": 85.11 + }, + { + "smiles": "C1CCN(CC1)CCCC(=O)C2=CC=CC=C2", + "cid": 20554, + "name": "Compound_20554", + "mw": 231.34 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)Br", + "cid": 20555, + "name": "Compound_20555", + "mw": 213.12 + }, + { + "smiles": "C1C2(CN(CC(C2=O)(CN1CCCO)C3=CC=CC=C3)CCCO)C4=CC=CC=C4", + "cid": 20557, + "name": "Compound_20557", + "mw": 408.54 + }, + { + "smiles": "CC(=O)C1C(O1)(C)C", + "cid": 20558, + "name": "Compound_20558", + "mw": 114.14 + }, + { + "smiles": "CC(C1=CC=CC=C1)N=C=S", + "cid": 20559, + "name": "Compound_20559", + "mw": 163.24 + }, + { + "smiles": "CC(=CC(=O)N)C", + "cid": 20560, + "name": "Compound_20560", + "mw": 99.13 + }, + { + "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC=C2)C3=CC=C(C=C3)Cl", + "cid": 20561, + "name": "Compound_20561", + "mw": 370.88 + }, + { + "smiles": "C1CN(CCN1CCOC(=O)C=CC2=CC=CC=C2O)C3=CC=C(C=C3)Cl", + "cid": 20562, + "name": "Compound_20562", + "mw": 386.88 + }, + { + "smiles": "C[NH+](C)C(=O)NC1=CC=CC=C1.C(=O)(C(Cl)(Cl)Cl)[O-]", + "cid": 20565, + "name": "Compound_20565", + "mw": 327.6 + }, + { + "smiles": "CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCC(C)Cl)OCC(C)Cl)Cl", + "cid": 20566, + "name": "Compound_20566", + "mw": 443.65 + }, + { + "smiles": "COCOCCO", + "cid": 20567, + "name": "Compound_20567", + "mw": 106.12 + }, + { + "smiles": "CCCCCCCCCCCC[Si](Cl)(Cl)Cl", + "cid": 20568, + "name": "Compound_20568", + "mw": 303.78 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)N)C(Cl)(Cl)Cl)N", + "cid": 20570, + "name": "Compound_20570", + "mw": 315.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)N)N", + "cid": 20571, + "name": "Compound_20571", + "mw": 284.36 + }, + { + "smiles": "CC(=CCC1=CC=CC=C1)C", + "cid": 20572, + "name": "Compound_20572", + "mw": 146.23 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6(C(C[C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)OC)O)C(CC2O)OC)OC)COC", + "cid": 20573, + "name": "Compound_20573", + "mw": 629.75 + }, + { + "smiles": "C[N+]1(CC2CCC1C2)C.[I-]", + "cid": 20574, + "name": "Compound_20574", + "mw": 253.13 + }, + { + "smiles": "CCN1CC2CCC1C2", + "cid": 20576, + "name": "Compound_20576", + "mw": 125.21 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)NC1=CC=CC=C1.[I-]", + "cid": 20577, + "name": "Compound_20577", + "mw": 350.2 + }, + { + "smiles": "CCOC(=O)C1=C2CC[NH+]=C(C3=C2C(=C(C=C3)Cl)N1)C.[Cl-]", + "cid": 20579, + "name": "Compound_20579", + "mw": 327.21 + }, + { + "smiles": "CCOC(=O)C1=C2CCN=C(C3=C2C(=C(C=C3)Cl)N1)C", + "cid": 20580, + "name": "Compound_20580", + "mw": 290.75 + }, + { + "smiles": "CC1C2=C3C(=CNC3=CC=C2)CC[NH2+]1.[Cl-]", + "cid": 20581, + "name": "Compound_20581", + "mw": 222.72 + }, + { + "smiles": "CC1C2=C3C(=CNC3=CC=C2)CCN1", + "cid": 20582, + "name": "Compound_20582", + "mw": 186.26 + }, + { + "smiles": "CC1=NCCC2=C[NH+](C3=C(C=CC1=C23)Cl)C.[Cl-]", + "cid": 20583, + "name": "Compound_20583", + "mw": 269.17 + }, + { + "smiles": "CC1=NCCC2=CN(C3=C(C=CC1=C23)Cl)C", + "cid": 20584, + "name": "Compound_20584", + "mw": 232.71 + }, + { + "smiles": "CCC[N+](CCC)(CCC)CCC.[OH-]", + "cid": 20586, + "name": "Compound_20586", + "mw": 203.37 + }, + { + "smiles": "C1CCC(CC1)N(CCO)CCO", + "cid": 20587, + "name": "Compound_20587", + "mw": 187.28 + }, + { + "smiles": "CC[N+]1=CC2=C(C=C1)C(=CC=C2)O.[Br-]", + "cid": 20588, + "name": "Compound_20588", + "mw": 254.13 + }, + { + "smiles": "CC1=CCC(C1(C)C)C(=O)C", + "cid": 20590, + "name": "Compound_20590", + "mw": 152.24 + }, + { + "smiles": "CC(=O)C1=C(C(=CC=C1)O)N", + "cid": 20591, + "name": "Compound_20591", + "mw": 151.16 + }, + { + "smiles": "C1=CC(=CC=C1C(C[NH3+])O)O.[Cl-]", + "cid": 20592, + "name": "Compound_20592", + "mw": 189.64 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2COC3=CC=CC=C31)O", + "cid": 20593, + "name": "Compound_20593", + "mw": 297.4 + }, + { + "smiles": "CC1C(=O)CC(=O)C1=O", + "cid": 20594, + "name": "Compound_20594", + "mw": 126.11 + }, + { + "smiles": "CC1CC=CC2=C(C=CC(=C12)C)C", + "cid": 20595, + "name": "Compound_20595", + "mw": 172.27 + }, + { + "smiles": "CNCCC=C1C2=C(CCC3=CC=CC=C31)SC=C2", + "cid": 20596, + "name": "Compound_20596", + "mw": 269.41 + }, + { + "smiles": "C1C2C(O2)CS1(=O)=O", + "cid": 20597, + "name": "Compound_20597", + "mw": 134.16 + }, + { + "smiles": "C1CCCN(CC1)CCC2=C(NC3=CC=CC=C32)C4=CC=CC=C4", + "cid": 20598, + "name": "Compound_20598", + "mw": 318.46 + }, + { + "smiles": "CC(C(=O)[O-])O.C1CCC2C(C1)CC3CCCCC3[I+]2", + "cid": 20599, + "name": "Compound_20599", + "mw": 394.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=O)NN=C2C3=CC=CC=C3", + "cid": 20601, + "name": "Compound_20601", + "mw": 249.27 + }, + { + "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2O.[Br-]", + "cid": 20602, + "name": "Compound_20602", + "mw": 258.16 + }, + { + "smiles": "CCN1CCC2=C(C1)C=CC=C2O", + "cid": 20603, + "name": "Compound_20603", + "mw": 177.25 + }, + { + "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]", + "cid": 20604, + "name": "Compound_20604", + "mw": 452.35 + }, + { + "smiles": "CCN1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 20605, + "name": "Compound_20605", + "mw": 371.43 + }, + { + "smiles": "CC[NH+]1CCC2C(C1)CCCC2O.[Br-]", + "cid": 20606, + "name": "Compound_20606", + "mw": 264.21 + }, + { + "smiles": "CCN1CCC2C(C1)CCCC2O", + "cid": 20607, + "name": "Compound_20607", + "mw": 183.29 + }, + { + "smiles": "CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]", + "cid": 20608, + "name": "Compound_20608", + "mw": 458.39 + }, + { + "smiles": "CCN1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 20609, + "name": "Compound_20609", + "mw": 377.48 + }, + { + "smiles": "CC(=C)C(=O)OCCC#N", + "cid": 20610, + "name": "Compound_20610", + "mw": 139.15 + }, + { + "smiles": "CC1=CC2=C3C(=CC4=CC=CC=C42)C=CC5=C3C1=CC=C5", + "cid": 20611, + "name": "Compound_20611", + "mw": 266.34 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)N)Cl", + "cid": 20612, + "name": "Compound_20612", + "mw": 221.65 + }, + { + "smiles": "C1(=NC(=NC(=N1)Br)Br)N", + "cid": 20613, + "name": "Compound_20613", + "mw": 253.88 + }, + { + "smiles": "C1CCN(C(C1)C(=O)O)N=O", + "cid": 20614, + "name": "Compound_20614", + "mw": 158.16 + }, + { + "smiles": "CC1CCC(C1)(C)C", + "cid": 20615, + "name": "Compound_20615", + "mw": 112.22 + }, + { + "smiles": "C1=CC2=C3C(=CC=C(C3=C1)N)C=C2", + "cid": 20616, + "name": "Compound_20616", + "mw": 167.21 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Br)Cl", + "cid": 20617, + "name": "Compound_20617", + "mw": 241.9 + }, + { + "smiles": "CN1CC2CCC1C2", + "cid": 20618, + "name": "Compound_20618", + "mw": 111.19 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1.[I-]", + "cid": 20619, + "name": "Compound_20619", + "mw": 277.15 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1Cl", + "cid": 20620, + "name": "Compound_20620", + "mw": 170.59 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Br)Br", + "cid": 20621, + "name": "Compound_20621", + "mw": 286.35 + }, + { + "smiles": "CC=CC1OCCO1", + "cid": 20622, + "name": "Compound_20622", + "mw": 114.14 + }, + { + "smiles": "C(CO[N+](=O)[O-])[N+](=O)[O-]", + "cid": 20623, + "name": "Compound_20623", + "mw": 136.06 + }, + { + "smiles": "C1CC(CCC1N(CCO)CCO)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 20624, + "name": "Compound_20624", + "mw": 339.48 + }, + { + "smiles": "CN1C=NC(=C1N)[N+](=O)[O-]", + "cid": 20625, + "name": "Compound_20625", + "mw": 142.12 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)Cl", + "cid": 20626, + "name": "Compound_20626", + "mw": 362.79 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 20627, + "name": "Compound_20627", + "mw": 214.22 + }, + { + "smiles": "CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]", + "cid": 20628, + "name": "Compound_20628", + "mw": 324.38 + }, + { + "smiles": "CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@H]4C3C[C@@H](C5=CC(=O)C=CC45C)F)O)C)OC(O2)(C)C", + "cid": 20629, + "name": "Compound_20629", + "mw": 476.54 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)Cl)Cl", + "cid": 20630, + "name": "Compound_20630", + "mw": 256.07 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])S(=O)(=O)Cl", + "cid": 20631, + "name": "Compound_20631", + "mw": 256.07 + }, + { + "smiles": "CCCCCCCC(CCCCC)C1=CC=CC=C1", + "cid": 20632, + "name": "Compound_20632", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCC(CCCC)C1=CC=CC=C1", + "cid": 20633, + "name": "Compound_20633", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCCC(CCC)C1=CC=CC=C1", + "cid": 20634, + "name": "Compound_20634", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCCCC(CC)C1=CC=CC=C1", + "cid": 20635, + "name": "Compound_20635", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCCCCC(C)C1=CC=CC=C1", + "cid": 20636, + "name": "Compound_20636", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCC(CCCCCC)C1=CC=CC=C1", + "cid": 20637, + "name": "Compound_20637", + "mw": 274.49 + }, + { + "smiles": "CCCCCCCCC(CCCCC)C1=CC=CC=C1", + "cid": 20638, + "name": "Compound_20638", + "mw": 274.49 + }, + { + "smiles": "CCCCCCCCCC(CCCC)C1=CC=CC=C1", + "cid": 20639, + "name": "Compound_20639", + "mw": 274.49 + }, + { + "smiles": "CCCCCCCCCCC(CCC)C1=CC=CC=C1", + "cid": 20640, + "name": "Compound_20640", + "mw": 274.49 + }, + { + "smiles": "CCCCCCCCCCCC(CC)C1=CC=CC=C1", + "cid": 20641, + "name": "Compound_20641", + "mw": 274.49 + }, + { + "smiles": "CCCCCCCCCCCCC(C)C1=CC=CC=C1", + "cid": 20642, + "name": "Compound_20642", + "mw": 274.49 + }, + { + "smiles": "C1CCC(CC1)[NH+](CCCl)C2CCCCC2.[Cl-]", + "cid": 20643, + "name": "Compound_20643", + "mw": 280.28 + }, + { + "smiles": "C1CCC(CC1)N(CCCl)C2CCCCC2", + "cid": 20644, + "name": "Compound_20644", + "mw": 243.82 + }, + { + "smiles": "CCC[NH+](CCC)CCCl.[Cl-]", + "cid": 20645, + "name": "Compound_20645", + "mw": 200.15 + }, + { + "smiles": "CCCN(CCC)CCCl", + "cid": 20646, + "name": "Compound_20646", + "mw": 163.69 + }, + { + "smiles": "CC[NH2+]CCCl.[Cl-]", + "cid": 20647, + "name": "Compound_20647", + "mw": 144.05 + }, + { + "smiles": "CCNCCCl", + "cid": 20648, + "name": "Compound_20648", + "mw": 107.58 + }, + { + "smiles": "CC[NH+](C)CCCl.[Cl-]", + "cid": 20649, + "name": "Compound_20649", + "mw": 158.07 + }, + { + "smiles": "CCN(C)CCCl", + "cid": 20650, + "name": "Compound_20650", + "mw": 121.61 + }, + { + "smiles": "C[NH2+]CCCl.[Cl-]", + "cid": 20651, + "name": "Compound_20651", + "mw": 130.02 + }, + { + "smiles": "CNCCCl", + "cid": 20652, + "name": "Compound_20652", + "mw": 93.56 + }, + { + "smiles": "CCCCC(C)C(=O)O", + "cid": 20653, + "name": "Compound_20653", + "mw": 130.19 + }, + { + "smiles": "CCCCCCCC(CCC)C1=CC=CC=C1", + "cid": 20654, + "name": "Compound_20654", + "mw": 232.41 + }, + { + "smiles": "CCCCCCCCC(CC)C1=CC=CC=C1", + "cid": 20655, + "name": "Compound_20655", + "mw": 232.41 + }, + { + "smiles": "CCCCCCCCCC(C)C1=CC=CC=C1", + "cid": 20656, + "name": "Compound_20656", + "mw": 232.41 + }, + { + "smiles": "CCCCCC(CCCC)C1=CC=CC=C1", + "cid": 20657, + "name": "Compound_20657", + "mw": 218.38 + }, + { + "smiles": "CCCCCCC(CCC)C1=CC=CC=C1", + "cid": 20658, + "name": "Compound_20658", + "mw": 218.38 + }, + { + "smiles": "CCCCCCCCC(C)C1=CC=CC=C1", + "cid": 20659, + "name": "Compound_20659", + "mw": 218.38 + }, + { + "smiles": "CCCCCC(CCCCC)C1=CC=CC=C1", + "cid": 20660, + "name": "Compound_20660", + "mw": 232.41 + }, + { + "smiles": "CCCCCCC(CCCC)C1=CC=CC=C1", + "cid": 20661, + "name": "Compound_20661", + "mw": 232.41 + }, + { + "smiles": "C1C(O1)C#N", + "cid": 20662, + "name": "Compound_20662", + "mw": 69.06 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N(CCO)CCO)Cl)[N+](=O)[O-]", + "cid": 20663, + "name": "Compound_20663", + "mw": 364.79 + }, + { + "smiles": "C(C(CBr)O)Cl", + "cid": 20664, + "name": "Compound_20664", + "mw": 173.44 + }, + { + "smiles": "CCCCCCOCCCCO", + "cid": 20665, + "name": "Compound_20665", + "mw": 174.28 + }, + { + "smiles": "C1COCCN1CCS", + "cid": 20666, + "name": "Compound_20666", + "mw": 147.24 + }, + { + "smiles": "CCCCCCCCCCCCOCCCCCCCCCCCC", + "cid": 20667, + "name": "Compound_20667", + "mw": 354.66 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NCC(=O)NO", + "cid": 20668, + "name": "Compound_20668", + "mw": 208.22 + }, + { + "smiles": "CCCCNCCCCO", + "cid": 20669, + "name": "Compound_20669", + "mw": 145.25 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 20670, + "name": "Compound_20670", + "mw": 377.87 + }, + { + "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 20671, + "name": "Compound_20671", + "mw": 341.41 + }, + { + "smiles": "C1CC[NH+](C1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 20672, + "name": "Compound_20672", + "mw": 361.87 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 20673, + "name": "Compound_20673", + "mw": 375.9 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 20674, + "name": "Compound_20674", + "mw": 339.44 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)O)C", + "cid": 20675, + "name": "Compound_20675", + "mw": 222.28 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC=C(N2CCO)[N+](=O)[O-])F", + "cid": 20676, + "name": "Compound_20676", + "mw": 251.22 + }, + { + "smiles": "C(CCCCBr)CCCCBr", + "cid": 20677, + "name": "Compound_20677", + "mw": 286.05 + }, + { + "smiles": "CN(C=C)N=O", + "cid": 20678, + "name": "Compound_20678", + "mw": 86.09 + }, + { + "smiles": "CN(CC=C)N=O", + "cid": 20679, + "name": "Compound_20679", + "mw": 100.12 + }, + { + "smiles": "CCCCN(CC)N=O", + "cid": 20680, + "name": "Compound_20680", + "mw": 130.19 + }, + { + "smiles": "CC=C(C)C=C", + "cid": 20682, + "name": "Compound_20682", + "mw": 82.15 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN(CC)CC)C(=O)OCC", + "cid": 20683, + "name": "Compound_20683", + "mw": 334.46 + }, + { + "smiles": "C1=NC2=C(N1)C(=NC=N2)NCCO", + "cid": 20684, + "name": "Compound_20684", + "mw": 179.18 + }, + { + "smiles": "CCCCN(CCCC)C(=S)N=NC1=C(N(C2=CC=CC=C21)C)O", + "cid": 20685, + "name": "Compound_20685", + "mw": 346.5 + }, + { + "smiles": "CC(CCC#N)C#N", + "cid": 20686, + "name": "Compound_20686", + "mw": 108.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+]", + "cid": 20687, + "name": "Compound_20687", + "mw": 652.57 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)C3=O)CO", + "cid": 20688, + "name": "Compound_20688", + "mw": 608.61 + }, + { + "smiles": "CCCCN(CCCC)C(=O)N(CCCC)CCCC", + "cid": 20691, + "name": "Compound_20691", + "mw": 284.49 + }, + { + "smiles": "C1N(CN(CN1CC#N)CC#N)CC#N", + "cid": 20692, + "name": "Compound_20692", + "mw": 204.24 + }, + { + "smiles": "CCCCSSC(C(Cl)Cl)Cl", + "cid": 20693, + "name": "Compound_20693", + "mw": 253.65 + }, + { + "smiles": "C1=CC=C(C=C1)C(C[NH3+])O.[Cl-]", + "cid": 20694, + "name": "Compound_20694", + "mw": 173.64 + }, + { + "smiles": "C1=CN=CNC1=O", + "cid": 20695, + "name": "Compound_20695", + "mw": 96.09 + }, + { + "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCC.[Cl-]", + "cid": 20696, + "name": "Compound_20696", + "mw": 475.16 + }, + { + "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCC", + "cid": 20697, + "name": "Compound_20697", + "mw": 438.7 + }, + { + "smiles": "C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](CC2C(O2)C=CC1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O", + "cid": 20698, + "name": "Compound_20698", + "mw": 841.99 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=C2SC4=CC=CC=C34", + "cid": 20699, + "name": "Compound_20699", + "mw": 248.35 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4S3", + "cid": 20700, + "name": "Compound_20700", + "mw": 248.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].C(CO)[NH+](CCO)CCO", + "cid": 20701, + "name": "Compound_20701", + "mw": 433.67 + }, + { + "smiles": "CC1=CC(=C(O1)C)C(=O)C2=CC=C(C=C2)O", + "cid": 20702, + "name": "Compound_20702", + "mw": 216.24 + }, + { + "smiles": "C1=COC=C1C(=O)C2=CC(=C(C(=C2)I)O)I", + "cid": 20703, + "name": "Compound_20703", + "mw": 439.97 + }, + { + "smiles": "CC(=O)C1=CC(=C(C(=C1)I)O)I", + "cid": 20705, + "name": "Compound_20705", + "mw": 387.94 + }, + { + "smiles": "C1CSC(N1)C2=CC=CC=C2", + "cid": 20706, + "name": "Compound_20706", + "mw": 165.26 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(O2)N", + "cid": 20707, + "name": "Compound_20707", + "mw": 134.14 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 20708, + "name": "Compound_20708", + "mw": 291.95 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].Cl", + "cid": 20709, + "name": "Compound_20709", + "mw": 341.83 + }, + { + "smiles": "C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-]", + "cid": 20710, + "name": "Compound_20710", + "mw": 305.37 + }, + { + "smiles": "C(CBr)C1=NC(=NC(=N1)N)N", + "cid": 20711, + "name": "Compound_20711", + "mw": 218.06 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Na+].[Na+]", + "cid": 20712, + "name": "Compound_20712", + "mw": 391.19 + }, + { + "smiles": "CC(C)(C)C1CCC1=O", + "cid": 20713, + "name": "Compound_20713", + "mw": 126.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)COC3=CC=C(C=C3)Cl", + "cid": 20714, + "name": "Compound_20714", + "mw": 316.74 + }, + { + "smiles": "CC1(C(=O)NC(=O)N1)COC2=CC=C(C=C2)Cl", + "cid": 20716, + "name": "Compound_20716", + "mw": 254.67 + }, + { + "smiles": "C[NH+](C)CCCl.[Cl-]", + "cid": 20717, + "name": "Compound_20717", + "mw": 144.05 + }, + { + "smiles": "C1=CC(=C(C(=O)C=C1)O)Br", + "cid": 20718, + "name": "Compound_20718", + "mw": 201.02 + }, + { + "smiles": "C1COCCN1C(=O)C2=CC(=CC=C2)N(CCCl)CCCl", + "cid": 20721, + "name": "Compound_20721", + "mw": 331.24 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 20722, + "name": "Compound_20722", + "mw": 273.12 + }, + { + "smiles": "CCCC[Ge](CCCC)(Cl)Cl", + "cid": 20723, + "name": "Compound_20723", + "mw": 257.75 + }, + { + "smiles": "CC(CC(=O)O)C1=CC=CC=C1", + "cid": 20724, + "name": "Compound_20724", + "mw": 164.2 + }, + { + "smiles": "CC1=NC=CC2=CC(=C(C=C12)OC)OC", + "cid": 20725, + "name": "Compound_20725", + "mw": 203.24 + }, + { + "smiles": "C1CN(C(N1CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 20726, + "name": "Compound_20726", + "mw": 328.46 + }, + { + "smiles": "CNC1=CC=CC=N1", + "cid": 20727, + "name": "Compound_20727", + "mw": 108.14 + }, + { + "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C", + "cid": 20728, + "name": "Compound_20728", + "mw": 416.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C5=CC=CC=C45", + "cid": 20729, + "name": "Compound_20729", + "mw": 280.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC5=CC=CC=C5C=C34", + "cid": 20730, + "name": "Compound_20730", + "mw": 280.33 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.[Cl-]", + "cid": 20731, + "name": "Compound_20731", + "mw": 389.01 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", + "cid": 20732, + "name": "Compound_20732", + "mw": 352.54 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.Br", + "cid": 20733, + "name": "Compound_20733", + "mw": 370.29 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C3=CC=CC=C3C2", + "cid": 20734, + "name": "Compound_20734", + "mw": 194.28 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)C2=CC=CC=C2", + "cid": 20735, + "name": "Compound_20735", + "mw": 210.32 + }, + { + "smiles": "CC(=O)C(C(=O)C)C(=O)OC", + "cid": 20736, + "name": "Compound_20736", + "mw": 158.15 + }, + { + "smiles": "CC1=C(C(=C(C=C1Br)Br)O)Br", + "cid": 20737, + "name": "Compound_20737", + "mw": 344.83 + }, + { + "smiles": "CC(=O)C(C(=O)C)OC(=O)C1=CC=CC=C1", + "cid": 20738, + "name": "Compound_20738", + "mw": 220.22 + }, + { + "smiles": "CC(C)C1CCC(CC1)O", + "cid": 20739, + "name": "Compound_20739", + "mw": 142.24 + }, + { + "smiles": "CCCCCCCC(CC)C1=CC=CC=C1", + "cid": 20740, + "name": "Compound_20740", + "mw": 218.38 + }, + { + "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)Cl)Cl", + "cid": 20742, + "name": "Compound_20742", + "mw": 334.29 + }, + { + "smiles": "C1=CC(=CC=C1C=CC2=CC=C(C=C2)[N+](=O)[O-])N", + "cid": 20744, + "name": "Compound_20744", + "mw": 240.26 + }, + { + "smiles": "CC(CCC=C(C)C)O", + "cid": 20745, + "name": "Compound_20745", + "mw": 128.21 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC3=CC=CC=C32", + "cid": 20746, + "name": "Compound_20746", + "mw": 181.24 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN2CCN(CC2)C3=CC=CC=C3", + "cid": 20747, + "name": "Compound_20747", + "mw": 428.53 + }, + { + "smiles": "COC(=O)C1CCCCC1", + "cid": 20748, + "name": "Compound_20748", + "mw": 142.2 + }, + { + "smiles": "CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]", + "cid": 20749, + "name": "Compound_20749", + "mw": 386.38 + }, + { + "smiles": "CC=CCC#N", + "cid": 20750, + "name": "Compound_20750", + "mw": 81.12 + }, + { + "smiles": "C1=CC(=O)C=CC(=C1)O", + "cid": 20751, + "name": "Compound_20751", + "mw": 122.12 + }, + { + "smiles": "C1=CC=C(C=C1)CNC=NCC2=CC=CC=C2", + "cid": 20752, + "name": "Compound_20752", + "mw": 224.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NO)C=CN2O", + "cid": 20753, + "name": "Compound_20753", + "mw": 176.18 + }, + { + "smiles": "C1CN1C(=O)C2=CC(=CC=C2)N(CCCl)CCCl", + "cid": 20754, + "name": "Compound_20754", + "mw": 287.19 + }, + { + "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)O)C", + "cid": 20755, + "name": "Compound_20755", + "mw": 168.24 + }, + { + "smiles": "CCCC(=O)C=CC", + "cid": 20756, + "name": "Compound_20756", + "mw": 112.17 + }, + { + "smiles": "C1CCC(CC1)OC2CCCCC2", + "cid": 20757, + "name": "Compound_20757", + "mw": 182.31 + }, + { + "smiles": "C1[C@@H]([C@@H](C2=CC=CC=C21)O)O", + "cid": 20758, + "name": "Compound_20758", + "mw": 150.18 + }, + { + "smiles": "C1[C@@H]([C@H](C2=CC=CC=C21)O)O", + "cid": 20759, + "name": "Compound_20759", + "mw": 150.18 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O", + "cid": 20760, + "name": "Compound_20760", + "mw": 267.24 + }, + { + "smiles": "C1(=NC(=NC(=N1)Br)N)N", + "cid": 20761, + "name": "Compound_20761", + "mw": 190.0 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(NC(=O)N=C2)N)N", + "cid": 20762, + "name": "Compound_20762", + "mw": 202.22 + }, + { + "smiles": "CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)C[C@H]4C3(CC[C@H](C4)O)C)C", + "cid": 20763, + "name": "Compound_20763", + "mw": 390.56 + }, + { + "smiles": "CN(CCC1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 20764, + "name": "Compound_20764", + "mw": 370.5 + }, + { + "smiles": "C(=COC=CC=O)C=O", + "cid": 20765, + "name": "Compound_20765", + "mw": 126.11 + }, + { + "smiles": "COC=CC=O", + "cid": 20766, + "name": "Compound_20766", + "mw": 86.09 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)OC", + "cid": 20767, + "name": "Compound_20767", + "mw": 188.62 + }, + { + "smiles": "CN(C)C(=NCC1=CC=CC=C1Cl)N", + "cid": 20768, + "name": "Compound_20768", + "mw": 211.7 + }, + { + "smiles": "CC(C)OC(=O)C(=C)C", + "cid": 20769, + "name": "Compound_20769", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)O", + "cid": 20770, + "name": "Compound_20770", + "mw": 262.14 + }, + { + "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C)C.[Cl-]", + "cid": 20771, + "name": "Compound_20771", + "mw": 426.99 + }, + { + "smiles": "C1CN(C(=S)N1CO)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 20773, + "name": "Compound_20773", + "mw": 270.27 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C)(C)C3=CC=CC=C3)C", + "cid": 20774, + "name": "Compound_20774", + "mw": 420.76 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)Br)Br", + "cid": 20775, + "name": "Compound_20775", + "mw": 309.99 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)Cl)SC", + "cid": 20780, + "name": "Compound_20780", + "mw": 232.74 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C=O)Cl)Cl", + "cid": 20781, + "name": "Compound_20781", + "mw": 209.46 + }, + { + "smiles": "CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CC", + "cid": 20782, + "name": "Compound_20782", + "mw": 442.68 + }, + { + "smiles": "CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl", + "cid": 20783, + "name": "Compound_20783", + "mw": 331.84 + }, + { + "smiles": "CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 20784, + "name": "Compound_20784", + "mw": 295.38 + }, + { + "smiles": "CC1=CC(=C(O1)C)C(=O)C2=CC(=C(C(=C2)I)O)I", + "cid": 20785, + "name": "Compound_20785", + "mw": 468.03 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 20786, + "name": "Compound_20786", + "mw": 286.37 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)OCCO", + "cid": 20787, + "name": "Compound_20787", + "mw": 195.22 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(=O)OCCO", + "cid": 20788, + "name": "Compound_20788", + "mw": 209.24 + }, + { + "smiles": "CC(CNC(=O)OCCO)C1=CC=CC=C1", + "cid": 20789, + "name": "Compound_20789", + "mw": 223.27 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)SCCO", + "cid": 20790, + "name": "Compound_20790", + "mw": 211.31 + }, + { + "smiles": "C(C(=O)N)NN.Cl", + "cid": 20791, + "name": "Compound_20791", + "mw": 125.56 + }, + { + "smiles": "C(C(=O)N)NN", + "cid": 20792, + "name": "Compound_20792", + "mw": 89.1 + }, + { + "smiles": "C1CCN(CC1)CCCC(=O)N", + "cid": 20793, + "name": "Compound_20793", + "mw": 170.26 + }, + { + "smiles": "C1CCN(CC1)CCCC(=O)O", + "cid": 20794, + "name": "Compound_20794", + "mw": 171.24 + }, + { + "smiles": "CS(=O)(=O)OCCOS(=O)(=O)C", + "cid": 20796, + "name": "Compound_20796", + "mw": 218.25 + }, + { + "smiles": "CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C", + "cid": 20797, + "name": "Compound_20797", + "mw": 218.34 + }, + { + "smiles": "CN1CCC(CC1)N2C(=CC(=N2)C3=CC=NC=C3)N", + "cid": 20798, + "name": "Compound_20798", + "mw": 257.34 + }, + { + "smiles": "CC=C(C)CO", + "cid": 20799, + "name": "Compound_20799", + "mw": 86.13 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=C(C=CC=C2Cl)C.[Br-]", + "cid": 20800, + "name": "Compound_20800", + "mw": 468.82 + }, + { + "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]", + "cid": 20803, + "name": "Compound_20803", + "mw": 690.82 + }, + { + "smiles": "CCOP(=S)(OCC)SC(C1=CC=CC=C1)C(=O)OCCF", + "cid": 20805, + "name": "Compound_20805", + "mw": 366.42 + }, + { + "smiles": "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)C)C)C", + "cid": 20806, + "name": "Compound_20806", + "mw": 292.38 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)Cl", + "cid": 20807, + "name": "Compound_20807", + "mw": 242.06 + }, + { + "smiles": "C1=COC(=C1)C(=O)C2=CC=C(C=C2)O", + "cid": 20808, + "name": "Compound_20808", + "mw": 188.18 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN.Cl", + "cid": 20809, + "name": "Compound_20809", + "mw": 238.72 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN", + "cid": 20810, + "name": "Compound_20810", + "mw": 202.26 + }, + { + "smiles": "CCCCCCC(C)NN", + "cid": 20811, + "name": "Compound_20811", + "mw": 144.26 + }, + { + "smiles": "C1=CC(=NC(=C1)Cl)C(=O)O", + "cid": 20812, + "name": "Compound_20812", + "mw": 157.56 + }, + { + "smiles": "C1=COC(=C1)C2=NC(=NC(=N2)N)N", + "cid": 20813, + "name": "Compound_20813", + "mw": 177.17 + }, + { + "smiles": "CCN(CC)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 20815, + "name": "Compound_20815", + "mw": 305.47 + }, + { + "smiles": "C1CNCC(=C1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 20816, + "name": "Compound_20816", + "mw": 315.46 + }, + { + "smiles": "C1=CC=C(C=C1)COS(=O)(=O)O", + "cid": 20818, + "name": "Compound_20818", + "mw": 188.2 + }, + { + "smiles": "CC(=O)CC(=O)NC1=NC2=CC=CC=C2S1", + "cid": 20820, + "name": "Compound_20820", + "mw": 234.28 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC(=O)N2", + "cid": 20821, + "name": "Compound_20821", + "mw": 208.13 + }, + { + "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ba+2]", + "cid": 20822, + "name": "Compound_20822", + "mw": 423.74 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", + "cid": 20823, + "name": "Compound_20823", + "mw": 428.4 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C", + "cid": 20824, + "name": "Compound_20824", + "mw": 378.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)O", + "cid": 20825, + "name": "Compound_20825", + "mw": 205.17 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N", + "cid": 20826, + "name": "Compound_20826", + "mw": 376.37 + }, + { + "smiles": "C(C(CBr)O)O", + "cid": 20827, + "name": "Compound_20827", + "mw": 154.99 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC", + "cid": 20828, + "name": "Compound_20828", + "mw": 240.3 + }, + { + "smiles": "CCCCCCC(C)NC1=C(C=CC(=C1)N)C(=O)OCC(C)C", + "cid": 20829, + "name": "Compound_20829", + "mw": 320.48 + }, + { + "smiles": "C1CCN(CC1)CC2CCC3=CC=CC=C3C2=O", + "cid": 20830, + "name": "Compound_20830", + "mw": 243.35 + }, + { + "smiles": "CCCCCCCCCCCCC(C)O", + "cid": 20831, + "name": "Compound_20831", + "mw": 214.39 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)C", + "cid": 20832, + "name": "Compound_20832", + "mw": 148.25 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(C)C)C", + "cid": 20833, + "name": "Compound_20833", + "mw": 148.25 + }, + { + "smiles": "CCCC1=C(C(=CC(=C1)O)O)C(=O)O", + "cid": 20834, + "name": "Compound_20834", + "mw": 196.2 + }, + { + "smiles": "C1CC(CC=C1)C2CC3CC2C=C3", + "cid": 20835, + "name": "Compound_20835", + "mw": 174.29 + }, + { + "smiles": "[2H]OCCCC", + "cid": 20836, + "name": "Compound_20836", + "mw": 75.13 + }, + { + "smiles": "[2H]OC(C)CC", + "cid": 20837, + "name": "Compound_20837", + "mw": 75.13 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)Cl", + "cid": 20838, + "name": "Compound_20838", + "mw": 216.71 + }, + { + "smiles": "C(CO)C1NC(NC(N1)CCO)CCO", + "cid": 20839, + "name": "Compound_20839", + "mw": 219.28 + }, + { + "smiles": "CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O", + "cid": 20842, + "name": "Compound_20842", + "mw": 412.52 + }, + { + "smiles": "CC1=[NH+]CCC2=CC(=C(C=C12)O)O.[Cl-]", + "cid": 20843, + "name": "Compound_20843", + "mw": 213.66 + }, + { + "smiles": "CC1=NCCC2=CC(=C(C=C12)O)O", + "cid": 20844, + "name": "Compound_20844", + "mw": 177.2 + }, + { + "smiles": "CC1COC2(O1)CCCCC2", + "cid": 20845, + "name": "Compound_20845", + "mw": 156.22 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH+](C)C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 20846, + "name": "Compound_20846", + "mw": 461.51 + }, + { + "smiles": "CCN(CC)CCCNCC1=CC(=C2C=CC=NC2=C1O)Cl.Cl.Cl", + "cid": 20847, + "name": "Compound_20847", + "mw": 394.77 + }, + { + "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", + "cid": 20848, + "name": "Compound_20848", + "mw": 345.38 + }, + { + "smiles": "C1CCC(=O)NC(=O)C1", + "cid": 20849, + "name": "Compound_20849", + "mw": 127.14 + }, + { + "smiles": "CC(CCC=C(C)C)NCC=C", + "cid": 20850, + "name": "Compound_20850", + "mw": 167.3 + }, + { + "smiles": "CCCCCCCCP(CCCCCCCC)CCCCCCCC", + "cid": 20851, + "name": "Compound_20851", + "mw": 370.65 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)Cl)Cl)C", + "cid": 20852, + "name": "Compound_20852", + "mw": 427.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CCN", + "cid": 20853, + "name": "Compound_20853", + "mw": 171.24 + }, + { + "smiles": "CC1(OCC(=O)[C@@]2(O1)CCC3C2(CC([C@]4(C3CCC5=CC(=O)C=CC54C)Cl)Cl)C)C", + "cid": 20854, + "name": "Compound_20854", + "mw": 453.41 + }, + { + "smiles": "CCN(CC)C(=S)SCC", + "cid": 20855, + "name": "Compound_20855", + "mw": 177.34 + }, + { + "smiles": "CC(C)(C)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 20856, + "name": "Compound_20856", + "mw": 284.4 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC", + "cid": 20857, + "name": "Compound_20857", + "mw": 202.64 + }, + { + "smiles": "CCC(OCC)OCC", + "cid": 20858, + "name": "Compound_20858", + "mw": 132.2 + }, + { + "smiles": "CCC(OC)OC", + "cid": 20859, + "name": "Compound_20859", + "mw": 104.15 + }, + { + "smiles": "CC1CCCC2(C1)OCC(CO2)O", + "cid": 20860, + "name": "Compound_20860", + "mw": 186.25 + }, + { + "smiles": "CCC1=CC=C(C=C1)C=O", + "cid": 20861, + "name": "Compound_20861", + "mw": 134.18 + }, + { + "smiles": "CC(=C)C(Cl)(Cl)Cl", + "cid": 20862, + "name": "Compound_20862", + "mw": 159.44 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC2=[NH+]CCN2.[Cl-]", + "cid": 20863, + "name": "Compound_20863", + "mw": 253.78 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC2=NCCN2", + "cid": 20864, + "name": "Compound_20864", + "mw": 217.32 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)Cl", + "cid": 20865, + "name": "Compound_20865", + "mw": 267.74 + }, + { + "smiles": "C1CN=C(N1)NC2=CC=CC3=CC=CC=C32", + "cid": 20866, + "name": "Compound_20866", + "mw": 211.27 + }, + { + "smiles": "C1=CC(=CC=C1CN=C(N)N=C(N)N)Cl", + "cid": 20868, + "name": "Compound_20868", + "mw": 225.68 + }, + { + "smiles": "CNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20869, + "name": "Compound_20869", + "mw": 270.72 + }, + { + "smiles": "CNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20870, + "name": "Compound_20870", + "mw": 234.26 + }, + { + "smiles": "CN(C)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20871, + "name": "Compound_20871", + "mw": 284.75 + }, + { + "smiles": "CN(C)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20872, + "name": "Compound_20872", + "mw": 248.29 + }, + { + "smiles": "CCNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20873, + "name": "Compound_20873", + "mw": 284.75 + }, + { + "smiles": "CCNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20874, + "name": "Compound_20874", + "mw": 248.29 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20875, + "name": "Compound_20875", + "mw": 312.8 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20876, + "name": "Compound_20876", + "mw": 276.34 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=C(N)N=C(N)N)C", + "cid": 20879, + "name": "Compound_20879", + "mw": 205.26 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)N=C(N)N", + "cid": 20882, + "name": "Compound_20882", + "mw": 222.21 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3", + "cid": 20883, + "name": "Compound_20883", + "mw": 329.83 + }, + { + "smiles": "CCOC(=O)C(=O)Cl", + "cid": 20884, + "name": "Compound_20884", + "mw": 136.53 + }, + { + "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O", + "cid": 20885, + "name": "Compound_20885", + "mw": 272.26 + }, + { + "smiles": "CCCCN1CCN(C1=O)CCCC", + "cid": 20887, + "name": "Compound_20887", + "mw": 198.31 + }, + { + "smiles": "CC(C)[NH2+]C(=NC(=N)N)N.[Cl-]", + "cid": 20889, + "name": "Compound_20889", + "mw": 179.66 + }, + { + "smiles": "CC(C)N=C(N)N=C(N)N", + "cid": 20890, + "name": "Compound_20890", + "mw": 143.19 + }, + { + "smiles": "CCC(C)N=C(N)N=C(N)N", + "cid": 20892, + "name": "Compound_20892", + "mw": 157.22 + }, + { + "smiles": "CC(C)(C)N=C(N)N=C(N)N", + "cid": 20894, + "name": "Compound_20894", + "mw": 157.22 + }, + { + "smiles": "CCCCCN=C(N)N=C(N)N", + "cid": 20896, + "name": "Compound_20896", + "mw": 171.25 + }, + { + "smiles": "C1CCC(CC1)N=C(N)N=C(N)N", + "cid": 20898, + "name": "Compound_20898", + "mw": 183.26 + }, + { + "smiles": "CN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 20899, + "name": "Compound_20899", + "mw": 265.31 + }, + { + "smiles": "CC(=O)C1=CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 20900, + "name": "Compound_20900", + "mw": 204.18 + }, + { + "smiles": "C1CCN(C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5", + "cid": 20901, + "name": "Compound_20901", + "mw": 399.53 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C(=O)O", + "cid": 20902, + "name": "Compound_20902", + "mw": 201.56 + }, + { + "smiles": "C1CC(CC=C1)C(=O)O", + "cid": 20903, + "name": "Compound_20903", + "mw": 126.15 + }, + { + "smiles": "CCOP(=O)(CC)CC", + "cid": 20904, + "name": "Compound_20904", + "mw": 150.16 + }, + { + "smiles": "CC1CCCC(=O)N1", + "cid": 20905, + "name": "Compound_20905", + "mw": 113.16 + }, + { + "smiles": "C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O)C(F)(F)F", + "cid": 20906, + "name": "Compound_20906", + "mw": 439.02 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C(C[NH3+])O.[Cl-]", + "cid": 20907, + "name": "Compound_20907", + "mw": 189.64 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CO", + "cid": 20908, + "name": "Compound_20908", + "mw": 158.2 + }, + { + "smiles": "C(CC1=NC(=NC(=N1)N)N)C#N", + "cid": 20909, + "name": "Compound_20909", + "mw": 164.17 + }, + { + "smiles": "CC=C(C)Br", + "cid": 20910, + "name": "Compound_20910", + "mw": 135.0 + }, + { + "smiles": "CC1=C2CC(OC2=C(C=C1)OC(=O)NC)(C)C", + "cid": 20911, + "name": "Compound_20911", + "mw": 235.28 + }, + { + "smiles": "CC(=C)CC#N", + "cid": 20912, + "name": "Compound_20912", + "mw": 81.12 + }, + { + "smiles": "CC=CC#N", + "cid": 20913, + "name": "Compound_20913", + "mw": 67.09 + }, + { + "smiles": "C1CN=C([NH2+]1)SCC[NH3+].[Br-].[Br-]", + "cid": 20914, + "name": "Compound_20914", + "mw": 307.06 + }, + { + "smiles": "C1CN=C(N1)SCCN", + "cid": 20915, + "name": "Compound_20915", + "mw": 145.23 + }, + { + "smiles": "C1CN=C([NH2+]1)SCCC[NH3+].[Br-].[Br-]", + "cid": 20916, + "name": "Compound_20916", + "mw": 321.08 + }, + { + "smiles": "C1CN=C(N1)SCCCN", + "cid": 20917, + "name": "Compound_20917", + "mw": 159.26 + }, + { + "smiles": "CC1=C(C=CC2=C1CCC3C2CCC4(C3CC[C@@H]4O)C)OC", + "cid": 20918, + "name": "Compound_20918", + "mw": 300.44 + }, + { + "smiles": "CC1=CC(=NC2=CC=CC=C12)C3=CC=CC=C3", + "cid": 20919, + "name": "Compound_20919", + "mw": 219.29 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=C(C=C3C(=C2)C=CN3)OCC4=CC=CC=C4", + "cid": 20920, + "name": "Compound_20920", + "mw": 329.4 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1OC=C2", + "cid": 20921, + "name": "Compound_20921", + "mw": 191.19 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1OCC2", + "cid": 20922, + "name": "Compound_20922", + "mw": 193.2 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N)C", + "cid": 20923, + "name": "Compound_20923", + "mw": 207.23 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)C)C", + "cid": 20924, + "name": "Compound_20924", + "mw": 235.28 + }, + { + "smiles": "CC1(CC2=C(C=CC(=C2O1)OC(=O)NC)Cl)C", + "cid": 20925, + "name": "Compound_20925", + "mw": 255.7 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OC", + "cid": 20926, + "name": "Compound_20926", + "mw": 219.24 + }, + { + "smiles": "C1C=CC(C=C1)C2=CC=CC=C2", + "cid": 20927, + "name": "Compound_20927", + "mw": 156.23 + }, + { + "smiles": "CCCC(C=C)O", + "cid": 20928, + "name": "Compound_20928", + "mw": 100.16 + }, + { + "smiles": "CC(C)C(C=C)O", + "cid": 20929, + "name": "Compound_20929", + "mw": 100.16 + }, + { + "smiles": "CCC(C=CC)O", + "cid": 20930, + "name": "Compound_20930", + "mw": 100.16 + }, + { + "smiles": "COCCCCCO", + "cid": 20931, + "name": "Compound_20931", + "mw": 118.18 + }, + { + "smiles": "CC(C1=CC=CC=C1)OCCO", + "cid": 20932, + "name": "Compound_20932", + "mw": 166.22 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", + "cid": 20933, + "name": "Compound_20933", + "mw": 422.37 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1[NH3+].[Cl-]", + "cid": 20934, + "name": "Compound_20934", + "mw": 186.64 + }, + { + "smiles": "C1CCN(CC1)O", + "cid": 20935, + "name": "Compound_20935", + "mw": 101.15 + }, + { + "smiles": "CC1CCC(CC1S)C(C)CS", + "cid": 20936, + "name": "Compound_20936", + "mw": 204.4 + }, + { + "smiles": "CC[NH+](CC)CCN1C=C(C2=CC=CC=C21)C3CCC[NH+]3C.[Cl-].[Cl-]", + "cid": 20937, + "name": "Compound_20937", + "mw": 372.38 + }, + { + "smiles": "CCN(CC)CCN1C=C(C2=CC=CC=C21)C3CCCN3C", + "cid": 20938, + "name": "Compound_20938", + "mw": 299.46 + }, + { + "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)Cl)Cl", + "cid": 20939, + "name": "Compound_20939", + "mw": 189.99 + }, + { + "smiles": "COC1=NC(=NC(=N1)C=[N+]=[N-])OC", + "cid": 20940, + "name": "Compound_20940", + "mw": 181.16 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)CCCC)CCCC", + "cid": 20941, + "name": "Compound_20941", + "mw": 249.4 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O", + "cid": 20942, + "name": "Compound_20942", + "mw": 315.33 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=CC=C3)C(=O)O)C", + "cid": 20943, + "name": "Compound_20943", + "mw": 366.46 + }, + { + "smiles": "CC1=CC(=CC(=[N+]1[O-])C)[N+](=O)[O-]", + "cid": 20945, + "name": "Compound_20945", + "mw": 168.15 + }, + { + "smiles": "CCCCC(C)C=C", + "cid": 20946, + "name": "Compound_20946", + "mw": 112.22 + }, + { + "smiles": "C[NH+](C)CCCN1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-]", + "cid": 20947, + "name": "Compound_20947", + "mw": 317.86 + }, + { + "smiles": "CN(C)CCCN1CC2=CC=CC=C2NC3=CC=CC=C31", + "cid": 20948, + "name": "Compound_20948", + "mw": 281.4 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1O", + "cid": 20949, + "name": "Compound_20949", + "mw": 152.19 + }, + { + "smiles": "CCC=C(CC)[N+](=O)[O-]", + "cid": 20950, + "name": "Compound_20950", + "mw": 129.16 + }, + { + "smiles": "CC=C(C)[N+](=O)[O-]", + "cid": 20951, + "name": "Compound_20951", + "mw": 101.1 + }, + { + "smiles": "CCCCC=C(CCC)[N+](=O)[O-]", + "cid": 20952, + "name": "Compound_20952", + "mw": 171.24 + }, + { + "smiles": "CCCCCCC=C(C)[N+](=O)[O-]", + "cid": 20953, + "name": "Compound_20953", + "mw": 171.24 + }, + { + "smiles": "CCC(C)CCC(C)CC(=O)O", + "cid": 20954, + "name": "Compound_20954", + "mw": 172.27 + }, + { + "smiles": "C1=CN=CC=C1C(=O)C=CNN", + "cid": 20955, + "name": "Compound_20955", + "mw": 163.18 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC=NNC(=O)C2=CC=NC=C2", + "cid": 20956, + "name": "Compound_20956", + "mw": 251.29 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)C3=CC=CC=C3", + "cid": 20957, + "name": "Compound_20957", + "mw": 301.35 + }, + { + "smiles": "CCCC1=CC=C(C=C1)CCC", + "cid": 20958, + "name": "Compound_20958", + "mw": 162.28 + }, + { + "smiles": "CCCCCC1CCCC1=O", + "cid": 20959, + "name": "Compound_20959", + "mw": 154.25 + }, + { + "smiles": "CC1=CCC(CC1)(C(C)C)OC(=O)C", + "cid": 20960, + "name": "Compound_20960", + "mw": 196.29 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)NC", + "cid": 20961, + "name": "Compound_20961", + "mw": 218.3 + }, + { + "smiles": "C1CCC(CC1)N(CC#N)CC#N", + "cid": 20962, + "name": "Compound_20962", + "mw": 177.25 + }, + { + "smiles": "C=CC(=O)OCCBr", + "cid": 20963, + "name": "Compound_20963", + "mw": 179.01 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)[N+](=O)[O-]", + "cid": 20964, + "name": "Compound_20964", + "mw": 276.89 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl", + "cid": 20965, + "name": "Compound_20965", + "mw": 394.05 + }, + { + "smiles": "C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1", + "cid": 20966, + "name": "Compound_20966", + "mw": 369.37 + }, + { + "smiles": "CCCCCCCCCC=CC=O", + "cid": 20967, + "name": "Compound_20967", + "mw": 182.31 + }, + { + "smiles": "C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2]", + "cid": 20968, + "name": "Compound_20968", + "mw": 257.67 + }, + { + "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)Cl)C)F", + "cid": 20969, + "name": "Compound_20969", + "mw": 410.91 + }, + { + "smiles": "C1CSCS1", + "cid": 20970, + "name": "Compound_20970", + "mw": 106.22 + }, + { + "smiles": "CCC1CCC2=CC=CC=C12", + "cid": 20971, + "name": "Compound_20971", + "mw": 146.23 + }, + { + "smiles": "CCCCNCCCCCCNCCCC", + "cid": 20972, + "name": "Compound_20972", + "mw": 228.42 + }, + { + "smiles": "CSCCOC(=O)C=C", + "cid": 20973, + "name": "Compound_20973", + "mw": 146.21 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO", + "cid": 20974, + "name": "Compound_20974", + "mw": 198.13 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)N", + "cid": 20975, + "name": "Compound_20975", + "mw": 148.21 + }, + { + "smiles": "CCCCCC[NH2+]C(=NC(=N)N)N.[Cl-]", + "cid": 20976, + "name": "Compound_20976", + "mw": 221.74 + }, + { + "smiles": "CCCCCCN=C(N)N=C(N)N", + "cid": 20977, + "name": "Compound_20977", + "mw": 185.28 + }, + { + "smiles": "CCCCNC(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20978, + "name": "Compound_20978", + "mw": 312.8 + }, + { + "smiles": "CCCCNC(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20979, + "name": "Compound_20979", + "mw": 276.34 + }, + { + "smiles": "CCCCN(CCCC)C(=O)C1=CC=C(C=C1)N=C(N)[NH2+]C(=N)N.[Cl-]", + "cid": 20980, + "name": "Compound_20980", + "mw": 368.91 + }, + { + "smiles": "CCCCN(CCCC)C(=O)C1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20981, + "name": "Compound_20981", + "mw": 332.45 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 20983, + "name": "Compound_20983", + "mw": 207.24 + }, + { + "smiles": "CC(C)(CC(=O)O)CC(=O)O", + "cid": 20984, + "name": "Compound_20984", + "mw": 160.17 + }, + { + "smiles": "C=COC(=O)C1CCCCC1", + "cid": 20985, + "name": "Compound_20985", + "mw": 154.21 + }, + { + "smiles": "C1CC2CC=CC(C1)C2=O", + "cid": 20986, + "name": "Compound_20986", + "mw": 136.19 + }, + { + "smiles": "CN(C=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 20987, + "name": "Compound_20987", + "mw": 239.28 + }, + { + "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OC2CCN(CC2)C)Cl", + "cid": 20989, + "name": "Compound_20989", + "mw": 324.85 + }, + { + "smiles": "CC(C)(C)OC(=O)NC1=CC=CC(=C1)NC(=O)N(C)C", + "cid": 20990, + "name": "Compound_20990", + "mw": 279.34 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3CC4=CC=CC=C24", + "cid": 20991, + "name": "Compound_20991", + "mw": 292.43 + }, + { + "smiles": "C1=CC(=O)N(C1=O)CCCCCCN2C(=O)C=CC2=O", + "cid": 20992, + "name": "Compound_20992", + "mw": 276.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCl", + "cid": 20993, + "name": "Compound_20993", + "mw": 260.89 + }, + { + "smiles": "C(=O)(N)N.OP(=O)(O)O", + "cid": 20994, + "name": "Compound_20994", + "mw": 158.05 + }, + { + "smiles": "CCCCCC1=CC=CS1", + "cid": 20995, + "name": "Compound_20995", + "mw": 154.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCl", + "cid": 20996, + "name": "Compound_20996", + "mw": 246.87 + }, + { + "smiles": "CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl", + "cid": 20997, + "name": "Compound_20997", + "mw": 431.87 + }, + { + "smiles": "CC(C)NC(=O)OCC1=CC=NC=C1", + "cid": 20999, + "name": "Compound_20999", + "mw": 194.23 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)OCC2=CC=NC=C2", + "cid": 21000, + "name": "Compound_21000", + "mw": 242.28 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OCC2=CC=NC=C2)F", + "cid": 21001, + "name": "Compound_21001", + "mw": 246.24 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])S", + "cid": 21002, + "name": "Compound_21002", + "mw": 155.18 + }, + { + "smiles": "C1CCC(C1)C2CCCC2=O", + "cid": 21003, + "name": "Compound_21003", + "mw": 152.24 + }, + { + "smiles": "COC(Cl)Cl", + "cid": 21004, + "name": "Compound_21004", + "mw": 114.96 + }, + { + "smiles": "CC1=CC(=CC=C1)SC", + "cid": 21005, + "name": "Compound_21005", + "mw": 138.23 + }, + { + "smiles": "CCCCCCCCOC(=O)CCCCC", + "cid": 21006, + "name": "Compound_21006", + "mw": 228.38 + }, + { + "smiles": "CCOP(=S)(OCC)OCCS(=O)(=O)CC", + "cid": 21007, + "name": "Compound_21007", + "mw": 290.34 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=C=S)N=C=S", + "cid": 21008, + "name": "Compound_21008", + "mw": 206.29 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1S", + "cid": 21009, + "name": "Compound_21009", + "mw": 168.22 + }, + { + "smiles": "CN1C=NC(=C1Cl)[N+](=O)[O-]", + "cid": 21010, + "name": "Compound_21010", + "mw": 161.55 + }, + { + "smiles": "CN1C=NC(=C1[N+](=O)[O-])Cl", + "cid": 21011, + "name": "Compound_21011", + "mw": 161.55 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=C(CCC3=C2C=CC(=C3)OC)C4=CC=CC=C4", + "cid": 21012, + "name": "Compound_21012", + "mw": 355.48 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O", + "cid": 21013, + "name": "Compound_21013", + "mw": 231.89 + }, + { + "smiles": "CCCC=CCC=CCC=CCCCCCCC(=O)O", + "cid": 21015, + "name": "Compound_21015", + "mw": 278.44 + }, + { + "smiles": "CCSNC(=O)CC(C(=O)O)N", + "cid": 21016, + "name": "Compound_21016", + "mw": 192.24 + }, + { + "smiles": "CCC1=CC(=CC(=C1O)CC)C#N", + "cid": 21017, + "name": "Compound_21017", + "mw": 175.23 + }, + { + "smiles": "CC(C)(C)C1=C(C(=CC(=C1)C#N)Br)O", + "cid": 21018, + "name": "Compound_21018", + "mw": 254.13 + }, + { + "smiles": "CCC(C)C(C)(C)O", + "cid": 21019, + "name": "Compound_21019", + "mw": 116.2 + }, + { + "smiles": "CC1(OCC(O1)C2CCCC[NH2+]2)C3=CC=CC=C3.[Cl-]", + "cid": 21020, + "name": "Compound_21020", + "mw": 283.8 + }, + { + "smiles": "CC1(OCC(O1)C2CCCCN2)C3=CC=CC=C3", + "cid": 21021, + "name": "Compound_21021", + "mw": 247.34 + }, + { + "smiles": "CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC", + "cid": 21022, + "name": "Compound_21022", + "mw": 478.63 + }, + { + "smiles": "CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 21023, + "name": "Compound_21023", + "mw": 1322.92 + }, + { + "smiles": "CC(=C)C=CC(=C)C", + "cid": 21024, + "name": "Compound_21024", + "mw": 108.18 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)CN(C)C", + "cid": 21025, + "name": "Compound_21025", + "mw": 235.37 + }, + { + "smiles": "CC1=C(C(=CC=C1)O)[N+](=O)[O-]", + "cid": 21026, + "name": "Compound_21026", + "mw": 153.14 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])Cl", + "cid": 21027, + "name": "Compound_21027", + "mw": 187.58 + }, + { + "smiles": "CC(C)(C)C(=O)OC1=CC=CC=C1", + "cid": 21028, + "name": "Compound_21028", + "mw": 178.23 + }, + { + "smiles": "CC1=C(C=C(C=C1)C2=CC(=C(C=C2)C)C)C", + "cid": 21029, + "name": "Compound_21029", + "mw": 210.32 + }, + { + "smiles": "CCC1=CC(=CC=C1)C(C)C", + "cid": 21030, + "name": "Compound_21030", + "mw": 148.25 + }, + { + "smiles": "CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C", + "cid": 21031, + "name": "Compound_21031", + "mw": 228.64 + }, + { + "smiles": "CCCC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21033, + "name": "Compound_21033", + "mw": 825.77 + }, + { + "smiles": "C1=CC2=C(C(=C1)O)C(=CC(=O)C2=O)O", + "cid": 21035, + "name": "Compound_21035", + "mw": 190.15 + }, + { + "smiles": "CC(C)(C)P(=O)(C1=CC=CC=C1)Cl", + "cid": 21036, + "name": "Compound_21036", + "mw": 216.65 + }, + { + "smiles": "CC1=C(C(C1)C(=O)O)C(=O)O", + "cid": 21037, + "name": "Compound_21037", + "mw": 156.14 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2OC3=CC=CC=C13", + "cid": 21039, + "name": "Compound_21039", + "mw": 283.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.O", + "cid": 21040, + "name": "Compound_21040", + "mw": 246.7 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl", + "cid": 21041, + "name": "Compound_21041", + "mw": 228.68 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(CC3CCCCN3C2)N=O", + "cid": 21042, + "name": "Compound_21042", + "mw": 245.33 + }, + { + "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CC)CC", + "cid": 21043, + "name": "Compound_21043", + "mw": 281.4 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1SC3=CC=C(C=C3)OCC.[Cl-]", + "cid": 21044, + "name": "Compound_21044", + "mw": 406.0 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1SC3=CC=C(C=C3)OCC", + "cid": 21045, + "name": "Compound_21045", + "mw": 369.53 + }, + { + "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)[NH+](CC)CC.[Cl-].[Cl-].[Cl-]", + "cid": 21046, + "name": "Compound_21046", + "mw": 505.99 + }, + { + "smiles": "CC[NH2+]C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.[Cl-].[Cl-].[Cl-]", + "cid": 21048, + "name": "Compound_21048", + "mw": 477.93 + }, + { + "smiles": "C1=CC=C(C=C1)C=NNC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 21051, + "name": "Compound_21051", + "mw": 301.26 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N", + "cid": 21052, + "name": "Compound_21052", + "mw": 211.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)N", + "cid": 21053, + "name": "Compound_21053", + "mw": 204.18 + }, + { + "smiles": "CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 21054, + "name": "Compound_21054", + "mw": 285.28 + }, + { + "smiles": "CC[N+](C)(CC)CCSP(=O)(SC)SC.[Br-]", + "cid": 21055, + "name": "Compound_21055", + "mw": 368.37 + }, + { + "smiles": "CCCCC(C=C)O", + "cid": 21057, + "name": "Compound_21057", + "mw": 114.19 + }, + { + "smiles": "CC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 21058, + "name": "Compound_21058", + "mw": 311.59 + }, + { + "smiles": "CCC1=C(C(=O)C=CO1)O", + "cid": 21059, + "name": "Compound_21059", + "mw": 140.14 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)S", + "cid": 21061, + "name": "Compound_21061", + "mw": 153.25 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4", + "cid": 21062, + "name": "Compound_21062", + "mw": 313.36 + }, + { + "smiles": "CC[C@H]1C[C@H](C1(C)C)C(=O)C", + "cid": 21063, + "name": "Compound_21063", + "mw": 154.25 + }, + { + "smiles": "CC(=CCC=C(C)C=C)CCC=C(C)C=O", + "cid": 21064, + "name": "Compound_21064", + "mw": 218.34 + }, + { + "smiles": "CCOC(=O)C1(CC[N+](CC1)(C)[O-])C2=CC=CC=C2", + "cid": 21067, + "name": "Compound_21067", + "mw": 263.34 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CBr)C=O)O", + "cid": 21068, + "name": "Compound_21068", + "mw": 525.44 + }, + { + "smiles": "CN1CC[NH+](CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.[Cl-]", + "cid": 21069, + "name": "Compound_21069", + "mw": 380.34 + }, + { + "smiles": "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C", + "cid": 21070, + "name": "Compound_21070", + "mw": 384.56 + }, + { + "smiles": "CC1=CC=C(C=C1)CC2=CC=C(C=C2)C", + "cid": 21071, + "name": "Compound_21071", + "mw": 196.29 + }, + { + "smiles": "CC1=CC(=C(C=C1C)CC2=C(C=C(C(=C2)C)C)C)C", + "cid": 21072, + "name": "Compound_21072", + "mw": 252.4 + }, + { + "smiles": "CN(CC1=C(C=C(C=C1)Cl)Cl)S(=O)(=O)N", + "cid": 21073, + "name": "Compound_21073", + "mw": 269.15 + }, + { + "smiles": "CC[As](=O)(CC)O", + "cid": 21074, + "name": "Compound_21074", + "mw": 166.05 + }, + { + "smiles": "CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C", + "cid": 21075, + "name": "Compound_21075", + "mw": 386.53 + }, + { + "smiles": "C1=CC(=O)OC1O", + "cid": 21076, + "name": "Compound_21076", + "mw": 100.07 + }, + { + "smiles": "C1=CC=C(C=C1)C=NNC(=O)CC#N", + "cid": 21077, + "name": "Compound_21077", + "mw": 187.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=O", + "cid": 21078, + "name": "Compound_21078", + "mw": 210.23 + }, + { + "smiles": "C1CCC(CC1)NC(=NC2CCCCC2)N3CCOCC3", + "cid": 21079, + "name": "Compound_21079", + "mw": 293.46 + }, + { + "smiles": "C1CCC(CC1)N(C2CCCCC2)SC3=NC4=CC=CC=C4S3", + "cid": 21080, + "name": "Compound_21080", + "mw": 346.56 + }, + { + "smiles": "CCCC[Sn]CCCC.C(CSCCC(=O)O)C(=O)O", + "cid": 21081, + "name": "Compound_21081", + "mw": 411.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2O)O", + "cid": 21082, + "name": "Compound_21082", + "mw": 210.23 + }, + { + "smiles": "C=C1CCC(=C)CC1", + "cid": 21083, + "name": "Compound_21083", + "mw": 108.18 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)OCC2=CC=NC=C2", + "cid": 21084, + "name": "Compound_21084", + "mw": 258.28 + }, + { + "smiles": "CC(C)CCCC(C)C=C", + "cid": 21085, + "name": "Compound_21085", + "mw": 140.27 + }, + { + "smiles": "C[NH+](C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", + "cid": 21086, + "name": "Compound_21086", + "mw": 330.86 + }, + { + "smiles": "CN(C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 21087, + "name": "Compound_21087", + "mw": 294.4 + }, + { + "smiles": "C(CN)CN(CCO)CCO", + "cid": 21088, + "name": "Compound_21088", + "mw": 162.23 + }, + { + "smiles": "C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O", + "cid": 21089, + "name": "Compound_21089", + "mw": 339.2 + }, + { + "smiles": "C(C(C(C(C(C=O)O)O)O)O)Cl", + "cid": 21090, + "name": "Compound_21090", + "mw": 198.6 + }, + { + "smiles": "CN(C)CCN1CCC(CC1)CC2=CC=CC=C2", + "cid": 21091, + "name": "Compound_21091", + "mw": 246.4 + }, + { + "smiles": "CCN(CC)CC1=CC=CC=C1O", + "cid": 21092, + "name": "Compound_21092", + "mw": 179.26 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O)CCC4=C3CCC(C4)O", + "cid": 21093, + "name": "Compound_21093", + "mw": 276.42 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)CC[NH3+].[Cl-]", + "cid": 21094, + "name": "Compound_21094", + "mw": 212.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)CCN", + "cid": 21095, + "name": "Compound_21095", + "mw": 176.22 + }, + { + "smiles": "C1CC(CC=C1)C2=CC=CC=C2", + "cid": 21096, + "name": "Compound_21096", + "mw": 158.24 + }, + { + "smiles": "C1CCC(CC1)[NH3+].[Cl-]", + "cid": 21097, + "name": "Compound_21097", + "mw": 135.64 + }, + { + "smiles": "CNCC(C1=CC(=C(C=C1)O)OC)O", + "cid": 21100, + "name": "Compound_21100", + "mw": 197.23 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)CC(=O)O)F", + "cid": 21101, + "name": "Compound_21101", + "mw": 230.24 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C", + "cid": 21102, + "name": "Compound_21102", + "mw": 313.31 + }, + { + "smiles": "CC1=NNC(=O)C2=CC=CC=C12", + "cid": 21103, + "name": "Compound_21103", + "mw": 160.18 + }, + { + "smiles": "C1CCC[NH+](CC1)CC2CCCCC2.[Cl-]", + "cid": 21104, + "name": "Compound_21104", + "mw": 231.81 + }, + { + "smiles": "C1CCCN(CC1)CC2CCCCC2", + "cid": 21105, + "name": "Compound_21105", + "mw": 195.35 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2F)C(=O)O", + "cid": 21106, + "name": "Compound_21106", + "mw": 244.26 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C(=O)O", + "cid": 21107, + "name": "Compound_21107", + "mw": 224.6 + }, + { + "smiles": "CC(=O)CCCCCC=C", + "cid": 21108, + "name": "Compound_21108", + "mw": 140.23 + }, + { + "smiles": "COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC", + "cid": 21109, + "name": "Compound_21109", + "mw": 266.34 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)OC", + "cid": 21110, + "name": "Compound_21110", + "mw": 251.33 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)OC", + "cid": 21111, + "name": "Compound_21111", + "mw": 285.77 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC", + "cid": 21112, + "name": "Compound_21112", + "mw": 341.32 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=CC=C1C(=O)OC)C2=CC=CC=C2", + "cid": 21113, + "name": "Compound_21113", + "mw": 327.42 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4CCC5=CC6=C(CC5(C4CCC3([C@@]2(O1)C(=O)CO)C)C)C=NN6C7=CC=C(C=C7)F)C", + "cid": 21114, + "name": "Compound_21114", + "mw": 520.65 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)([O-])[O-])O.[Na+].[Na+]", + "cid": 21115, + "name": "Compound_21115", + "mw": 498.42 + }, + { + "smiles": "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCN5CCCC5)C)C", + "cid": 21117, + "name": "Compound_21117", + "mw": 441.66 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=NC=NN2", + "cid": 21119, + "name": "Compound_21119", + "mw": 180.12 + }, + { + "smiles": "CCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 21120, + "name": "Compound_21120", + "mw": 175.19 + }, + { + "smiles": "CC(C)CCCC=C", + "cid": 21122, + "name": "Compound_21122", + "mw": 112.22 + }, + { + "smiles": "CCOC(=O)NCO", + "cid": 21123, + "name": "Compound_21123", + "mw": 119.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C2=NC3=CC=CC=C3N2)O)Cl", + "cid": 21124, + "name": "Compound_21124", + "mw": 258.71 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)C(C3=CC=C(C=C3)Cl)O", + "cid": 21125, + "name": "Compound_21125", + "mw": 258.71 + }, + { + "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O", + "cid": 21126, + "name": "Compound_21126", + "mw": 223.1 + }, + { + "smiles": "COC1=CC(=CC(=C1O)OC)C=NO", + "cid": 21127, + "name": "Compound_21127", + "mw": 197.19 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)NC(=O)OCC2=CC=NC=C2", + "cid": 21128, + "name": "Compound_21128", + "mw": 318.33 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=C(C=C4)OC", + "cid": 21129, + "name": "Compound_21129", + "mw": 329.4 + }, + { + "smiles": "C1=NC(C(=N1)C(=O)N)N=NN(CCCl)CCCl", + "cid": 21130, + "name": "Compound_21130", + "mw": 279.13 + }, + { + "smiles": "C1CN(C(=O)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 21131, + "name": "Compound_21131", + "mw": 268.23 + }, + { + "smiles": "C1CN(C(=O)N1CCCl)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 21132, + "name": "Compound_21132", + "mw": 286.68 + }, + { + "smiles": "CC(C)C[NH3+].[Cl-]", + "cid": 21133, + "name": "Compound_21133", + "mw": 109.6 + }, + { + "smiles": "C1=C(C=C(C=C1N)[N+](=O)[O-])N", + "cid": 21134, + "name": "Compound_21134", + "mw": 153.14 + }, + { + "smiles": "C1CCC(CC1)O[C@H]2C[C@@H]2N", + "cid": 21135, + "name": "Compound_21135", + "mw": 155.24 + }, + { + "smiles": "CC(C1=CC=CC2=CC=CC=C21)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC=CC5=CC=CC=C54.Cl.Cl", + "cid": 21136, + "name": "Compound_21136", + "mw": 611.61 + }, + { + "smiles": "CC(C1=CC=CC2=CC=CC=C21)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC=CC5=CC=CC=C54", + "cid": 21137, + "name": "Compound_21137", + "mw": 538.69 + }, + { + "smiles": "CC(C)NC[C@H](COC1=CC=CC2=CC=CC=C21)O", + "cid": 21138, + "name": "Compound_21138", + "mw": 259.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(O3)[N+](=O)[O-])N(CCO)CCO", + "cid": 21139, + "name": "Compound_21139", + "mw": 344.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NN", + "cid": 21140, + "name": "Compound_21140", + "mw": 203.2 + }, + { + "smiles": "CN(C)NC(=O)C(=O)C1=CNC2=CC=CC=C21", + "cid": 21141, + "name": "Compound_21141", + "mw": 231.26 + }, + { + "smiles": "COC(=O)[C@H]([C@@H](C(=O)OC)O)O", + "cid": 21142, + "name": "Compound_21142", + "mw": 178.14 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)N2C(=NC3=CC=CC=C3C2=O)C", + "cid": 21143, + "name": "Compound_21143", + "mw": 266.3 + }, + { + "smiles": "CC(C[N+](C)(C)C)C1=CC(=CC=C1)C(C)C[N+](C)(C)C.[Br-].[Br-]", + "cid": 21144, + "name": "Compound_21144", + "mw": 438.29 + }, + { + "smiles": "CC(C[N+](C)(C)CC1=CC=CC=C1)C2=CC(=CC=C2)C(C)C[N+](C)(C)CC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 21146, + "name": "Compound_21146", + "mw": 501.59 + }, + { + "smiles": "CC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CCC5=CC(=O)C=CC54C)Cl)Cl)C)OC(O2)(C)C", + "cid": 21148, + "name": "Compound_21148", + "mw": 453.41 + }, + { + "smiles": "CCC(CN)(C1=CC=CC=C1)N", + "cid": 21149, + "name": "Compound_21149", + "mw": 164.25 + }, + { + "smiles": "C1CCC(CC1)(CN)N", + "cid": 21150, + "name": "Compound_21150", + "mw": 128.22 + }, + { + "smiles": "C1CCCC(CC1)(CN)N", + "cid": 21151, + "name": "Compound_21151", + "mw": 142.25 + }, + { + "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 21152, + "name": "Compound_21152", + "mw": 257.08 + }, + { + "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OC2CC[NH+](CC2)C)Cl.CS(=O)(=O)[O-]", + "cid": 21153, + "name": "Compound_21153", + "mw": 420.96 + }, + { + "smiles": "C[N+](=C1SCCS1)C.[Br-]", + "cid": 21154, + "name": "Compound_21154", + "mw": 228.18 + }, + { + "smiles": "COC1=CC=CC(=C1)CN", + "cid": 21156, + "name": "Compound_21156", + "mw": 137.18 + }, + { + "smiles": "CCCCS(=N)(=O)CCC(C(=O)O)N", + "cid": 21157, + "name": "Compound_21157", + "mw": 222.31 + }, + { + "smiles": "CC1C(O1)(C)C", + "cid": 21158, + "name": "Compound_21158", + "mw": 86.13 + }, + { + "smiles": "CC1(C(O1)(C)C)C", + "cid": 21159, + "name": "Compound_21159", + "mw": 100.16 + }, + { + "smiles": "C1CC2=CC=CC=C2C1[NH2+]CC34CCC(CC3)(CC4)C[NH2+]C5CCC6=CC=CC=C56.[Cl-].[Cl-]", + "cid": 21160, + "name": "Compound_21160", + "mw": 473.53 + }, + { + "smiles": "C1CC2=CC=CC=C2C1NCC34CCC(CC3)(CC4)CNC5CCC6=CC=CC=C56", + "cid": 21161, + "name": "Compound_21161", + "mw": 400.61 + }, + { + "smiles": "C1=C2C(=CC(=C1O)O)NC=C2CCN", + "cid": 21163, + "name": "Compound_21163", + "mw": 192.22 + }, + { + "smiles": "CC(C)[C@@H]1CCC2(CCCC(=O)C2(C1)C)C", + "cid": 21164, + "name": "Compound_21164", + "mw": 222.37 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4S(=O)(=O)C)N", + "cid": 21165, + "name": "Compound_21165", + "mw": 412.42 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)N", + "cid": 21166, + "name": "Compound_21166", + "mw": 270.76 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=C1[NH3+].[Cl-]", + "cid": 21167, + "name": "Compound_21167", + "mw": 193.68 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=C1N", + "cid": 21168, + "name": "Compound_21168", + "mw": 157.22 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32", + "cid": 21169, + "name": "Compound_21169", + "mw": 253.26 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C)C", + "cid": 21170, + "name": "Compound_21170", + "mw": 177.25 + }, + { + "smiles": "COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC", + "cid": 21171, + "name": "Compound_21171", + "mw": 339.39 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 21172, + "name": "Compound_21172", + "mw": 284.11 + }, + { + "smiles": "CN(C)C(=O)NC1=NC(=NC(=N1)Cl)Cl", + "cid": 21173, + "name": "Compound_21173", + "mw": 236.06 + }, + { + "smiles": "CC(C)NC(=O)NC1=NC(=NC(=N1)Cl)Cl", + "cid": 21174, + "name": "Compound_21174", + "mw": 250.09 + }, + { + "smiles": "CCN(CC)C(C#N)C1=CC=CC=C1", + "cid": 21177, + "name": "Compound_21177", + "mw": 188.27 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)N", + "cid": 21178, + "name": "Compound_21178", + "mw": 220.34 + }, + { + "smiles": "CC(C1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)C(C)N", + "cid": 21179, + "name": "Compound_21179", + "mw": 310.47 + }, + { + "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)SC", + "cid": 21180, + "name": "Compound_21180", + "mw": 234.37 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)NC", + "cid": 21181, + "name": "Compound_21181", + "mw": 234.37 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SC)N(C)C", + "cid": 21182, + "name": "Compound_21182", + "mw": 248.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(C2=O)(C3(C(=O)C4=CC=CC=C4C3=O)O)O", + "cid": 21183, + "name": "Compound_21183", + "mw": 322.27 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCCCC(=O)O", + "cid": 21184, + "name": "Compound_21184", + "mw": 237.25 + }, + { + "smiles": "C[C@@]1(CC2C3CCC4=C(C3CCC2([C@H]1O)C)C=CC(=C4)OC)O", + "cid": 21185, + "name": "Compound_21185", + "mw": 316.44 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=CC=N3", + "cid": 21186, + "name": "Compound_21186", + "mw": 264.28 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CN=CC=C3", + "cid": 21187, + "name": "Compound_21187", + "mw": 264.28 + }, + { + "smiles": "C[N+](C)(C)CCI.[I-]", + "cid": 21188, + "name": "Compound_21188", + "mw": 340.97 + }, + { + "smiles": "B(C1=CC=CC=C1CC(C(=O)O)NC(=O)C)(O)O", + "cid": 21192, + "name": "Compound_21192", + "mw": 251.05 + }, + { + "smiles": "CCN(CC)C(=N)[SeH]", + "cid": 21193, + "name": "Compound_21193", + "mw": 179.12 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH3+].CC(=O)[O-]", + "cid": 21194, + "name": "Compound_21194", + "mw": 234.3 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=CC=C3Cl", + "cid": 21196, + "name": "Compound_21196", + "mw": 333.88 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=CC(=C3)Cl", + "cid": 21198, + "name": "Compound_21198", + "mw": 333.88 + }, + { + "smiles": "CC1=C(COC1=O)C[C@H]([C@H](C)C2CCC3C2(CCC4C3C[C@@H]5[C@]6(C4(C(=O)C=C[C@@H]6O)C)O5)C)O", + "cid": 21199, + "name": "Compound_21199", + "mw": 470.61 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)NCC2=CC=CC=C2", + "cid": 21200, + "name": "Compound_21200", + "mw": 234.69 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)[N+](=O)[O-]", + "cid": 21201, + "name": "Compound_21201", + "mw": 369.4 + }, + { + "smiles": "C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O", + "cid": 21202, + "name": "Compound_21202", + "mw": 262.35 + }, + { + "smiles": "COC1=CC=CC=C1C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O", + "cid": 21203, + "name": "Compound_21203", + "mw": 330.38 + }, + { + "smiles": "CC(C)CCCCCCCCCCC(=O)OC", + "cid": 21204, + "name": "Compound_21204", + "mw": 242.4 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCC(=O)OC", + "cid": 21205, + "name": "Compound_21205", + "mw": 270.46 + }, + { + "smiles": "CCC(C)CCCCCCCCCCC(=O)OC", + "cid": 21206, + "name": "Compound_21206", + "mw": 256.43 + }, + { + "smiles": "CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC", + "cid": 21207, + "name": "Compound_21207", + "mw": 299.29 + }, + { + "smiles": "C1=CC(=C(C=C1N)N)[N+](=O)[O-]", + "cid": 21208, + "name": "Compound_21208", + "mw": 153.14 + }, + { + "smiles": "C1=CC(=C(C=C1N)N)Cl", + "cid": 21209, + "name": "Compound_21209", + "mw": 142.59 + }, + { + "smiles": "CCCCOCC(C)O", + "cid": 21210, + "name": "Compound_21210", + "mw": 132.2 + }, + { + "smiles": "COC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31", + "cid": 21211, + "name": "Compound_21211", + "mw": 237.26 + }, + { + "smiles": "CC1=CC=C(O1)CN=C(N)N=C(N)N", + "cid": 21213, + "name": "Compound_21213", + "mw": 195.23 + }, + { + "smiles": "CCN1C=C(C2=CC=CC=C21)C(CNC)O", + "cid": 21215, + "name": "Compound_21215", + "mw": 218.3 + }, + { + "smiles": "CC(C)N1C=C(C2=CC=CC=C21)C(CN(C)C)O", + "cid": 21216, + "name": "Compound_21216", + "mw": 246.35 + }, + { + "smiles": "CCN1C=C(C2=CC=CC=C21)C(CN(C)C)O", + "cid": 21217, + "name": "Compound_21217", + "mw": 232.33 + }, + { + "smiles": "CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]", + "cid": 21218, + "name": "Compound_21218", + "mw": 404.17 + }, + { + "smiles": "C(C(C(=O)O)S(=O)(=O)O)C(=O)O", + "cid": 21220, + "name": "Compound_21220", + "mw": 198.15 + }, + { + "smiles": "COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC", + "cid": 21222, + "name": "Compound_21222", + "mw": 337.33 + }, + { + "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 21223, + "name": "Compound_21223", + "mw": 792.87 + }, + { + "smiles": "C1CN=C([NH2+]1)CC2=CC=CC3=CC=CC=C32.[N+](=O)([O-])[O-]", + "cid": 21225, + "name": "Compound_21225", + "mw": 273.29 + }, + { + "smiles": "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.O", + "cid": 21226, + "name": "Compound_21226", + "mw": 198.22 + }, + { + "smiles": "CC1CC(OC1=O)C", + "cid": 21227, + "name": "Compound_21227", + "mw": 114.14 + }, + { + "smiles": "CCSC(C)C", + "cid": 21228, + "name": "Compound_21228", + "mw": 104.22 + }, + { + "smiles": "C1=COC(=C1)CN=C(N)N=C(N)N", + "cid": 21230, + "name": "Compound_21230", + "mw": 181.2 + }, + { + "smiles": "C1=CC=C(C=C1)SCC(CO)O", + "cid": 21231, + "name": "Compound_21231", + "mw": 184.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)CC#N", + "cid": 21232, + "name": "Compound_21232", + "mw": 185.18 + }, + { + "smiles": "CC1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2)N(C)C", + "cid": 21234, + "name": "Compound_21234", + "mw": 251.33 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@](C3CC2)(C)C(=O)O)C", + "cid": 21235, + "name": "Compound_21235", + "mw": 300.44 + }, + { + "smiles": "CCCC[C@@H](C(=O)O)N", + "cid": 21236, + "name": "Compound_21236", + "mw": 131.17 + }, + { + "smiles": "C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4", + "cid": 21237, + "name": "Compound_21237", + "mw": 294.31 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2]", + "cid": 21238, + "name": "Compound_21238", + "mw": 888.95 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=CC3=CC=CC=C32)O", + "cid": 21239, + "name": "Compound_21239", + "mw": 376.82 + }, + { + "smiles": "CC1=CC=C(C=C1)CC(C)C", + "cid": 21240, + "name": "Compound_21240", + "mw": 148.25 + }, + { + "smiles": "C=CCCBr", + "cid": 21241, + "name": "Compound_21241", + "mw": 135.0 + }, + { + "smiles": "C=CCN(CC=C)N", + "cid": 21242, + "name": "Compound_21242", + "mw": 112.18 + }, + { + "smiles": "CC(C(=C)C)Cl", + "cid": 21243, + "name": "Compound_21243", + "mw": 104.58 + }, + { + "smiles": "CC(C)C=CC(=O)C", + "cid": 21244, + "name": "Compound_21244", + "mw": 112.17 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[NH3+])C3=C1C=C(C=C3)N.[Cl-]", + "cid": 21245, + "name": "Compound_21245", + "mw": 232.71 + }, + { + "smiles": "CC(C)(C)C1=CC(=CC(=C1N)C(C)(C)C)[N+](=O)[O-]", + "cid": 21246, + "name": "Compound_21246", + "mw": 250.34 + }, + { + "smiles": "C[N+](C)(C)CCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 21248, + "name": "Compound_21248", + "mw": 738.5 + }, + { + "smiles": "C1=CC(=CC=C1N(CCO)CCO)[As](=O)(O)O", + "cid": 21250, + "name": "Compound_21250", + "mw": 305.16 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)[As](=O)(O)O", + "cid": 21251, + "name": "Compound_21251", + "mw": 342.05 + }, + { + "smiles": "CN(CCCl)C1=CC=C(C=C1)[As](=O)(O)O", + "cid": 21252, + "name": "Compound_21252", + "mw": 293.58 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)[As](=O)(O)O", + "cid": 21253, + "name": "Compound_21253", + "mw": 273.16 + }, + { + "smiles": "C1CS[As](S1)C2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 21254, + "name": "Compound_21254", + "mw": 384.23 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)[As]2SCCS2", + "cid": 21255, + "name": "Compound_21255", + "mw": 315.34 + }, + { + "smiles": "C1=CC(=CC=C1N(CCO)CCO)[As]=O", + "cid": 21256, + "name": "Compound_21256", + "mw": 271.15 + }, + { + "smiles": "COC1CCCCCCC1[Hg]Cl", + "cid": 21257, + "name": "Compound_21257", + "mw": 377.28 + }, + { + "smiles": "CC(=O)CCCOC(=O)C", + "cid": 21258, + "name": "Compound_21258", + "mw": 144.17 + }, + { + "smiles": "CC1=CC(=C(C=C1C(C)C)C(C)C)C", + "cid": 21259, + "name": "Compound_21259", + "mw": 190.33 + }, + { + "smiles": "C1CCC(=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)CC1", + "cid": 21260, + "name": "Compound_21260", + "mw": 280.37 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)SC[C@@H](C(=O)O)N", + "cid": 21261, + "name": "Compound_21261", + "mw": 287.38 + }, + { + "smiles": "CC(C)CCOC1=CC=C(C=C1)N", + "cid": 21262, + "name": "Compound_21262", + "mw": 179.26 + }, + { + "smiles": "CC=CCC(=O)O", + "cid": 21263, + "name": "Compound_21263", + "mw": 100.12 + }, + { + "smiles": "CCC(CC=C)C=O", + "cid": 21264, + "name": "Compound_21264", + "mw": 112.17 + }, + { + "smiles": "CC(=CCOC(=O)C1=CC=CC=C1)C", + "cid": 21265, + "name": "Compound_21265", + "mw": 190.24 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=CC=N4)O", + "cid": 21266, + "name": "Compound_21266", + "mw": 331.42 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)(C4=CC=NC=C4)O", + "cid": 21267, + "name": "Compound_21267", + "mw": 331.42 + }, + { + "smiles": "C=CC(C1=CC2=C(C=C1)OCO2)O", + "cid": 21268, + "name": "Compound_21268", + "mw": 178.19 + }, + { + "smiles": "CC12CCC3C(C1CO[C@H]2O)CCC4=C3C=CC(=C4)OC", + "cid": 21269, + "name": "Compound_21269", + "mw": 288.39 + }, + { + "smiles": "CC12CCC3C(C1CCC2(C(=C(F)F)F)O)CCC4=C3C=CC(=C4)OC", + "cid": 21270, + "name": "Compound_21270", + "mw": 366.42 + }, + { + "smiles": "CC1CN1CCS(=O)(=O)CCN2CC2C", + "cid": 21272, + "name": "Compound_21272", + "mw": 232.35 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)C(=O)NC3=CC(=C(C=C3)Cl)Cl)O", + "cid": 21273, + "name": "Compound_21273", + "mw": 392.67 + }, + { + "smiles": "CC1=CN=C(N1)[N+](=O)[O-]", + "cid": 21274, + "name": "Compound_21274", + "mw": 127.1 + }, + { + "smiles": "C1=C(NC(=N1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21275, + "name": "Compound_21275", + "mw": 158.07 + }, + { + "smiles": "CN1C=C(N=C1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21276, + "name": "Compound_21276", + "mw": 172.1 + }, + { + "smiles": "C1=CC(=CC=C1C(Cl)(Cl)Cl)Cl", + "cid": 21277, + "name": "Compound_21277", + "mw": 229.92 + }, + { + "smiles": "C1=CC(=CC=C1CCC2=CC=C(C=C2)Cl)Cl", + "cid": 21278, + "name": "Compound_21278", + "mw": 251.16 + }, + { + "smiles": "CONC1=NC(=NC(=N1)Cl)NOC", + "cid": 21279, + "name": "Compound_21279", + "mw": 205.61 + }, + { + "smiles": "CC(=O)C(C#N)C1=CC=C(C=C1)Cl", + "cid": 21280, + "name": "Compound_21280", + "mw": 193.63 + }, + { + "smiles": "C1CCC2=C(CC1)NC3=CC=CC=C3C2=O", + "cid": 21282, + "name": "Compound_21282", + "mw": 213.28 + }, + { + "smiles": "C1COCC[NH+]1CCCNC(=O)C(OC2=CC=CC=C2)OC3=CC=CC=C3.[Cl-]", + "cid": 21283, + "name": "Compound_21283", + "mw": 406.91 + }, + { + "smiles": "C1COCCN1CCCNC(=O)C(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 21284, + "name": "Compound_21284", + "mw": 370.45 + }, + { + "smiles": "C[NH+](CC#C)CC1=CC=CC=C1Cl.[Cl-]", + "cid": 21285, + "name": "Compound_21285", + "mw": 230.14 + }, + { + "smiles": "CN(CC#C)CC1=CC=CC=C1Cl", + "cid": 21286, + "name": "Compound_21286", + "mw": 193.68 + }, + { + "smiles": "CC(=O)NC1=CC=NC=C1", + "cid": 21288, + "name": "Compound_21288", + "mw": 136.15 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)N(C)C", + "cid": 21289, + "name": "Compound_21289", + "mw": 305.34 + }, + { + "smiles": "CC[PbH](CC)CC", + "cid": 21291, + "name": "Compound_21291", + "mw": 295.39 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 21294, + "name": "Compound_21294", + "mw": 371.35 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 21295, + "name": "Compound_21295", + "mw": 298.43 + }, + { + "smiles": "CC[NH+](CC)CCOC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 21296, + "name": "Compound_21296", + "mw": 385.38 + }, + { + "smiles": "CCN(CC)CCOC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 21297, + "name": "Compound_21297", + "mw": 312.46 + }, + { + "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 21298, + "name": "Compound_21298", + "mw": 371.35 + }, + { + "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 21299, + "name": "Compound_21299", + "mw": 298.43 + }, + { + "smiles": "C[NH+](C)CCOC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 21300, + "name": "Compound_21300", + "mw": 391.77 + }, + { + "smiles": "CN(C)CCOC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 21301, + "name": "Compound_21301", + "mw": 318.85 + }, + { + "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", + "cid": 21302, + "name": "Compound_21302", + "mw": 405.8 + }, + { + "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", + "cid": 21303, + "name": "Compound_21303", + "mw": 332.87 + }, + { + "smiles": "CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)O)N(C5=CC=CC(=C45)C(=O)OC)C", + "cid": 21304, + "name": "Compound_21304", + "mw": 426.51 + }, + { + "smiles": "CCOC(=O)C(=C(C1CC1)C2CC2)C#N", + "cid": 21305, + "name": "Compound_21305", + "mw": 205.26 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1NC(=O)C", + "cid": 21306, + "name": "Compound_21306", + "mw": 177.2 + }, + { + "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", + "cid": 21307, + "name": "Compound_21307", + "mw": 235.31 + }, + { + "smiles": "C1CC2CC1CC2CO", + "cid": 21308, + "name": "Compound_21308", + "mw": 126.2 + }, + { + "smiles": "C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 21309, + "name": "Compound_21309", + "mw": 327.25 + }, + { + "smiles": "C1CCN(CC1)CCC2=CC(=NO2)C3=CC=C(C=C3)Cl", + "cid": 21310, + "name": "Compound_21310", + "mw": 290.79 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)OCC", + "cid": 21311, + "name": "Compound_21311", + "mw": 182.23 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)NCC)C", + "cid": 21312, + "name": "Compound_21312", + "mw": 210.28 + }, + { + "smiles": "CCC1=NC(=NC(=N1)OC)NCC", + "cid": 21313, + "name": "Compound_21313", + "mw": 182.23 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)N=[N+]=[N-])Cl", + "cid": 21316, + "name": "Compound_21316", + "mw": 199.61 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)N=[N+]=[N-])N", + "cid": 21317, + "name": "Compound_21317", + "mw": 171.55 + }, + { + "smiles": "COC1=NC(=NC(=N1)N=[N+]=[N-])N", + "cid": 21318, + "name": "Compound_21318", + "mw": 167.13 + }, + { + "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", + "cid": 21319, + "name": "Compound_21319", + "mw": 453.88 + }, + { + "smiles": "CC12C[C@@H]([C@H]3C([C@@H]1CC[C@@]2(C(=O)CO)O)C=C(C4=CC(=O)C=CC34C)Cl)O", + "cid": 21320, + "name": "Compound_21320", + "mw": 392.88 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NOCC(=O)[O-].[NH4+]", + "cid": 21321, + "name": "Compound_21321", + "mw": 212.2 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NOCC(=O)O", + "cid": 21322, + "name": "Compound_21322", + "mw": 195.17 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)NC3=[NH+]CCN3.[Cl-]", + "cid": 21323, + "name": "Compound_21323", + "mw": 251.76 + }, + { + "smiles": "C1CC(C2=CC=CC=C2C1)NC3=NCCN3", + "cid": 21324, + "name": "Compound_21324", + "mw": 215.3 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1CCNC(=O)C2=C(C3=CC=CC=C3C=C2)O", + "cid": 21325, + "name": "Compound_21325", + "mw": 348.4 + }, + { + "smiles": "CC1=C(SC=N1)CC(=O)O", + "cid": 21326, + "name": "Compound_21326", + "mw": 157.19 + }, + { + "smiles": "C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 21327, + "name": "Compound_21327", + "mw": 195.17 + }, + { + "smiles": "C1CC2C(=O)OC(C1)O2", + "cid": 21328, + "name": "Compound_21328", + "mw": 128.13 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]", + "cid": 21329, + "name": "Compound_21329", + "mw": 239.18 + }, + { + "smiles": "CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2", + "cid": 21330, + "name": "Compound_21330", + "mw": 267.31 + }, + { + "smiles": "CC[N+]1=C(OC2=CC=CC=C21)C.[I-]", + "cid": 21331, + "name": "Compound_21331", + "mw": 289.12 + }, + { + "smiles": "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl", + "cid": 21333, + "name": "Compound_21333", + "mw": 525.44 + }, + { + "smiles": "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5", + "cid": 21334, + "name": "Compound_21334", + "mw": 452.52 + }, + { + "smiles": "COC1=C2C=[NH+]C=CC2=CC3=C1OCO3.[Cl-]", + "cid": 21335, + "name": "Compound_21335", + "mw": 239.66 + }, + { + "smiles": "COC1=C2C=NC=CC2=CC3=C1OCO3", + "cid": 21336, + "name": "Compound_21336", + "mw": 203.2 + }, + { + "smiles": "C[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[I-]", + "cid": 21337, + "name": "Compound_21337", + "mw": 345.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OC(=O)NCO", + "cid": 21341, + "name": "Compound_21341", + "mw": 217.22 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C2=CC=CC=C21)O", + "cid": 21342, + "name": "Compound_21342", + "mw": 217.22 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", + "cid": 21343, + "name": "Compound_21343", + "mw": 197.15 + }, + { + "smiles": "C1CNCCC1C(=O)C2=CNC3=CC=CC=C32", + "cid": 21344, + "name": "Compound_21344", + "mw": 228.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC3=CN=CC=C3", + "cid": 21345, + "name": "Compound_21345", + "mw": 208.26 + }, + { + "smiles": "C1CCNC(C1)CC2=CNC3=CC=CC=C32", + "cid": 21346, + "name": "Compound_21346", + "mw": 214.31 + }, + { + "smiles": "C1CC(CNC1)CC2=CNC3=CC=CC=C32", + "cid": 21347, + "name": "Compound_21347", + "mw": 214.31 + }, + { + "smiles": "CC(=O)C1=CC=C(O1)[N+](=O)[O-]", + "cid": 21348, + "name": "Compound_21348", + "mw": 155.11 + }, + { + "smiles": "CCC(C1=CC=CC=C1)[N+](=O)[O-]", + "cid": 21349, + "name": "Compound_21349", + "mw": 165.19 + }, + { + "smiles": "CCCCOCCOCCOC(C1=CC2=C(C=C1)OCO2)OCCOCCOCCCC", + "cid": 21350, + "name": "Compound_21350", + "mw": 456.58 + }, + { + "smiles": "CCN(CCCC1=CC=C(C=C1)Cl)CC2=CC(=C(C=C2)OC)OC", + "cid": 21352, + "name": "Compound_21352", + "mw": 347.89 + }, + { + "smiles": "C[N+](C)(C)CCCCC[N+](C)(C)C.[I-].[I-]", + "cid": 21353, + "name": "Compound_21353", + "mw": 442.17 + }, + { + "smiles": "CCCCCCCC[Si](Cl)(Cl)Cl", + "cid": 21354, + "name": "Compound_21354", + "mw": 247.67 + }, + { + "smiles": "CCCCCCCCC[Si](Cl)(Cl)Cl", + "cid": 21355, + "name": "Compound_21355", + "mw": 261.7 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC(=O)N2", + "cid": 21356, + "name": "Compound_21356", + "mw": 204.01 + }, + { + "smiles": "C1=CC=C(C=C1)SC#N", + "cid": 21357, + "name": "Compound_21357", + "mw": 135.19 + }, + { + "smiles": "CCOP(=S)(OCC)OCCS(=O)CC", + "cid": 21358, + "name": "Compound_21358", + "mw": 274.34 + }, + { + "smiles": "CC(=CCSC[C@@H](C(=O)O)N)C", + "cid": 21359, + "name": "Compound_21359", + "mw": 189.28 + }, + { + "smiles": "CC(C[NH+](C)C)OC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 21360, + "name": "Compound_21360", + "mw": 405.8 + }, + { + "smiles": "CC(CN(C)C)OC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 21361, + "name": "Compound_21361", + "mw": 332.87 + }, + { + "smiles": "C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O", + "cid": 21362, + "name": "Compound_21362", + "mw": 480.64 + }, + { + "smiles": "C1CCC(CC1)CC(=O)O", + "cid": 21363, + "name": "Compound_21363", + "mw": 142.2 + }, + { + "smiles": "COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]", + "cid": 21364, + "name": "Compound_21364", + "mw": 239.18 + }, + { + "smiles": "CC(=O)NN1C=NN=C1", + "cid": 21365, + "name": "Compound_21365", + "mw": 126.12 + }, + { + "smiles": "C1COCCN1CN2C(=O)C3=C(C2=O)SCCS3", + "cid": 21366, + "name": "Compound_21366", + "mw": 286.38 + }, + { + "smiles": "C[NH2+]C1=C(C=CC=C1OC)C(=O)OC.[Cl-]", + "cid": 21367, + "name": "Compound_21367", + "mw": 231.68 + }, + { + "smiles": "CNC1=C(C=CC=C1OC)C(=O)OC", + "cid": 21368, + "name": "Compound_21368", + "mw": 195.22 + }, + { + "smiles": "C1=CC(=CC=C1C2=NOC(=C2)CBr)Cl", + "cid": 21369, + "name": "Compound_21369", + "mw": 272.53 + }, + { + "smiles": "C1=CC=C(C(=C1)SSCC[NH3+])Cl.[Cl-]", + "cid": 21370, + "name": "Compound_21370", + "mw": 256.22 + }, + { + "smiles": "C1=CC=C(C(=C1)SSCCN)Cl", + "cid": 21371, + "name": "Compound_21371", + "mw": 219.76 + }, + { + "smiles": "CCCOP(=O)(OCCC)SC", + "cid": 21372, + "name": "Compound_21372", + "mw": 212.25 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)O", + "cid": 21373, + "name": "Compound_21373", + "mw": 255.28 + }, + { + "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 21374, + "name": "Compound_21374", + "mw": 253.35 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC(=C(C=C3)OC)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21376, + "name": "Compound_21376", + "mw": 372.29 + }, + { + "smiles": "CC(=O)[N+](C)(C)C.[Br-]", + "cid": 21377, + "name": "Compound_21377", + "mw": 182.06 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)N", + "cid": 21379, + "name": "Compound_21379", + "mw": 138.17 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl", + "cid": 21382, + "name": "Compound_21382", + "mw": 300.83 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl)C(Cl)Cl", + "cid": 21383, + "name": "Compound_21383", + "mw": 329.83 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", + "cid": 21384, + "name": "Compound_21384", + "mw": 260.94 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Cl)Cl)OC", + "cid": 21385, + "name": "Compound_21385", + "mw": 224.05 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OC", + "cid": 21386, + "name": "Compound_21386", + "mw": 258.49 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O", + "cid": 21387, + "name": "Compound_21387", + "mw": 218.25 + }, + { + "smiles": "C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4.Cl.Cl", + "cid": 21388, + "name": "Compound_21388", + "mw": 421.33 + }, + { + "smiles": "C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4", + "cid": 21389, + "name": "Compound_21389", + "mw": 348.41 + }, + { + "smiles": "CSC1=NN=C(S1)N", + "cid": 21390, + "name": "Compound_21390", + "mw": 147.23 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)OC", + "cid": 21391, + "name": "Compound_21391", + "mw": 323.44 + }, + { + "smiles": "C(C(CBr)Br)OP(=O)(O)O", + "cid": 21393, + "name": "Compound_21393", + "mw": 297.87 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)O)Br)Cl", + "cid": 21394, + "name": "Compound_21394", + "mw": 286.35 + }, + { + "smiles": "CC(=O)C(CCC#N)(CCC#N)C(=O)C", + "cid": 21395, + "name": "Compound_21395", + "mw": 206.24 + }, + { + "smiles": "C1C(=O)NC2=CC=CC=C2S1", + "cid": 21396, + "name": "Compound_21396", + "mw": 165.22 + }, + { + "smiles": "C1=CC2=C(C=CC=C2S)C(=C1)S", + "cid": 21397, + "name": "Compound_21397", + "mw": 192.31 + }, + { + "smiles": "C1=CC=NC(=C1)C=CC(=O)C2=CC=C(C=C2)N", + "cid": 21398, + "name": "Compound_21398", + "mw": 224.26 + }, + { + "smiles": "CCOC(=O)N1CCCCC1", + "cid": 21399, + "name": "Compound_21399", + "mw": 157.21 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)NC(=O)C", + "cid": 21400, + "name": "Compound_21400", + "mw": 206.29 + }, + { + "smiles": "CC(C)OC(=O)NCC1=CC=CO1", + "cid": 21401, + "name": "Compound_21401", + "mw": 183.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C(=CC=C(C3=C2O)N)N)O", + "cid": 21402, + "name": "Compound_21402", + "mw": 240.26 + }, + { + "smiles": "CCOC1=CC=CC2=CC=CC=C21", + "cid": 21403, + "name": "Compound_21403", + "mw": 172.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)[O-])[O-].[Cu+2]", + "cid": 21404, + "name": "Compound_21404", + "mw": 275.75 + }, + { + "smiles": "CCCCC(C)N", + "cid": 21405, + "name": "Compound_21405", + "mw": 101.19 + }, + { + "smiles": "C1CCC(=O)C(C1)CO", + "cid": 21406, + "name": "Compound_21406", + "mw": 128.17 + }, + { + "smiles": "CCCNC(=O)C", + "cid": 21407, + "name": "Compound_21407", + "mw": 101.15 + }, + { + "smiles": "CCC(=O)CC(=O)C1=CC=CC=C1", + "cid": 21408, + "name": "Compound_21408", + "mw": 176.22 + }, + { + "smiles": "C[NH+](C)CC(C(C1=CC=CC=C1)O)OC2=CC=CC=C2.[Cl-]", + "cid": 21409, + "name": "Compound_21409", + "mw": 307.82 + }, + { + "smiles": "CN(C)CC(C(C1=CC=CC=C1)O)OC2=CC=CC=C2", + "cid": 21410, + "name": "Compound_21410", + "mw": 271.36 + }, + { + "smiles": "C(CC#N)CBr", + "cid": 21412, + "name": "Compound_21412", + "mw": 148.0 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C=N2)Br", + "cid": 21413, + "name": "Compound_21413", + "mw": 208.06 + }, + { + "smiles": "CCCCCCCCCCC(CCCCCCCC)CO", + "cid": 21414, + "name": "Compound_21414", + "mw": 298.55 + }, + { + "smiles": "CC(C(C1[C@@H](C(C([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3C)OC", + "cid": 21416, + "name": "Compound_21416", + "mw": 528.62 + }, + { + "smiles": "C1=CC(=CC=C1C(C(Cl)(Cl)Cl)O)Cl", + "cid": 21417, + "name": "Compound_21417", + "mw": 259.95 + }, + { + "smiles": "C(CCl)OC(=O)C=CC(=O)OCCCl", + "cid": 21418, + "name": "Compound_21418", + "mw": 241.07 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)Cl)O", + "cid": 21419, + "name": "Compound_21419", + "mw": 239.1 + }, + { + "smiles": "CC(C)(C)NC(=O)NC(C)(C)C", + "cid": 21420, + "name": "Compound_21420", + "mw": 172.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)N=O", + "cid": 21421, + "name": "Compound_21421", + "mw": 226.28 + }, + { + "smiles": "CC1=NC(=NC(=N1)SC)SC", + "cid": 21422, + "name": "Compound_21422", + "mw": 187.29 + }, + { + "smiles": "B(OCCCCCC)(OCCCCCC)OCCCCCC", + "cid": 21423, + "name": "Compound_21423", + "mw": 314.32 + }, + { + "smiles": "B(OC(C)CC(C)C)(OC(C)CC(C)C)OC(C)CC(C)C", + "cid": 21424, + "name": "Compound_21424", + "mw": 314.32 + }, + { + "smiles": "B(OCCCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC", + "cid": 21425, + "name": "Compound_21425", + "mw": 819.29 + }, + { + "smiles": "B(OCCCCCCCCC=CCCCCCCCC)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC", + "cid": 21426, + "name": "Compound_21426", + "mw": 813.24 + }, + { + "smiles": "B(OC1=CC=CC=C1Cl)(OC2=CC=CC=C2Cl)OC3=CC=CC=C3Cl", + "cid": 21427, + "name": "Compound_21427", + "mw": 393.46 + }, + { + "smiles": "CC1CCCC(C1O)C", + "cid": 21428, + "name": "Compound_21428", + "mw": 128.21 + }, + { + "smiles": "CCC(=O)C1=CC=C(C=C1)C", + "cid": 21429, + "name": "Compound_21429", + "mw": 148.2 + }, + { + "smiles": "CC(=O)N(CCOC(=O)C)CCOC(=O)C", + "cid": 21430, + "name": "Compound_21430", + "mw": 231.25 + }, + { + "smiles": "CCCCCC(C)(CC)O", + "cid": 21432, + "name": "Compound_21432", + "mw": 144.26 + }, + { + "smiles": "C1=CC=C(C=C1)C=NC2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 21433, + "name": "Compound_21433", + "mw": 226.23 + }, + { + "smiles": "CCC(=N)C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 21434, + "name": "Compound_21434", + "mw": 344.93 + }, + { + "smiles": "CCC(=N)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 21435, + "name": "Compound_21435", + "mw": 308.47 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC3=CC=CC=C32)O", + "cid": 21436, + "name": "Compound_21436", + "mw": 241.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)OC3=O", + "cid": 21437, + "name": "Compound_21437", + "mw": 198.18 + }, + { + "smiles": "C1=CC=C(C(=C1)CO)N", + "cid": 21439, + "name": "Compound_21439", + "mw": 123.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC2=CC=CC=C2[N+](=O)[O-])C(=O)O", + "cid": 21440, + "name": "Compound_21440", + "mw": 269.26 + }, + { + "smiles": "COC1=C(C=C(C=C1)N)Cl", + "cid": 21441, + "name": "Compound_21441", + "mw": 157.6 + }, + { + "smiles": "CCCCOC(=O)CSC#N", + "cid": 21442, + "name": "Compound_21442", + "mw": 173.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C=C(C#N)C#N)O", + "cid": 21443, + "name": "Compound_21443", + "mw": 204.62 + }, + { + "smiles": "CCCOC(=O)CSC#N", + "cid": 21444, + "name": "Compound_21444", + "mw": 159.21 + }, + { + "smiles": "C1CCC(CC1)OC(=O)CSC#N", + "cid": 21445, + "name": "Compound_21445", + "mw": 199.28 + }, + { + "smiles": "CCOC(=O)CSC#N", + "cid": 21446, + "name": "Compound_21446", + "mw": 145.18 + }, + { + "smiles": "CCC(C)N(C(C)CC)N=O", + "cid": 21447, + "name": "Compound_21447", + "mw": 158.24 + }, + { + "smiles": "CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 21448, + "name": "Compound_21448", + "mw": 235.67 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1.[Br-]", + "cid": 21449, + "name": "Compound_21449", + "mw": 230.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NN)N", + "cid": 21450, + "name": "Compound_21450", + "mw": 151.17 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCOCCO", + "cid": 21452, + "name": "Compound_21452", + "mw": 312.54 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC", + "cid": 21453, + "name": "Compound_21453", + "mw": 260.3 + }, + { + "smiles": "C1CCN(CC1)CC2=CNC3=CC=CC=C32", + "cid": 21454, + "name": "Compound_21454", + "mw": 214.31 + }, + { + "smiles": "C[Si](C)(COC(=O)N)C1=CC=CC=C1", + "cid": 21455, + "name": "Compound_21455", + "mw": 209.32 + }, + { + "smiles": "CC(=CCC=O)C", + "cid": 21457, + "name": "Compound_21457", + "mw": 98.14 + }, + { + "smiles": "CC(C)C=CC=O", + "cid": 21458, + "name": "Compound_21458", + "mw": 98.14 + }, + { + "smiles": "CCCCCOC=C", + "cid": 21459, + "name": "Compound_21459", + "mw": 114.19 + }, + { + "smiles": "CCCCCCOC=C", + "cid": 21460, + "name": "Compound_21460", + "mw": 128.21 + }, + { + "smiles": "CC1CC2C3C=C(C4=CC(=O)CCC4(C3CCC2(C1(C(=O)C)O)C)C)Cl", + "cid": 21461, + "name": "Compound_21461", + "mw": 376.92 + }, + { + "smiles": "CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 21462, + "name": "Compound_21462", + "mw": 298.86 + }, + { + "smiles": "CC[N+](CC)(CC=C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 21463, + "name": "Compound_21463", + "mw": 310.87 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 21465, + "name": "Compound_21465", + "mw": 448.13 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC(C)N.Cl", + "cid": 21467, + "name": "Compound_21467", + "mw": 215.72 + }, + { + "smiles": "CCCCOC1=CC(=NC(=C1)N)N", + "cid": 21468, + "name": "Compound_21468", + "mw": 181.24 + }, + { + "smiles": "CC1=NN(C(=C1)OCCO)C2=CC=CC=C2", + "cid": 21469, + "name": "Compound_21469", + "mw": 218.26 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC", + "cid": 21470, + "name": "Compound_21470", + "mw": 696.84 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=NO)N", + "cid": 21471, + "name": "Compound_21471", + "mw": 166.18 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)NC=C2CC[NH3+])OC)OC.[Cl-]", + "cid": 21472, + "name": "Compound_21472", + "mw": 286.76 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)NC=C2CCN)OC)OC", + "cid": 21473, + "name": "Compound_21473", + "mw": 250.3 + }, + { + "smiles": "CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC", + "cid": 21474, + "name": "Compound_21474", + "mw": 230.27 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)O)C", + "cid": 21475, + "name": "Compound_21475", + "mw": 150.22 + }, + { + "smiles": "CC1=CC(=CC(=C1)C=C)C", + "cid": 21476, + "name": "Compound_21476", + "mw": 132.21 + }, + { + "smiles": "C1COCCN1CC2=CNC3=CC=CC=C32", + "cid": 21477, + "name": "Compound_21477", + "mw": 216.28 + }, + { + "smiles": "C1CCN(C1)CC2=CNC3=CC=CC=C32", + "cid": 21478, + "name": "Compound_21478", + "mw": 200.28 + }, + { + "smiles": "CC(=O)NOCC(=O)O", + "cid": 21479, + "name": "Compound_21479", + "mw": 133.1 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5=C3C2=CC6=CC=CC=C65", + "cid": 21480, + "name": "Compound_21480", + "mw": 302.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC(=O)C(=O)C4=CC=C3", + "cid": 21481, + "name": "Compound_21481", + "mw": 232.24 + }, + { + "smiles": "C(=CO)C=O", + "cid": 21483, + "name": "Compound_21483", + "mw": 72.06 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])Cl", + "cid": 21484, + "name": "Compound_21484", + "mw": 217.57 + }, + { + "smiles": "C1CC1NCCOC2=CC=CC=C2Cl.Cl", + "cid": 21485, + "name": "Compound_21485", + "mw": 248.15 + }, + { + "smiles": "C1CC1NCCOC2=CC=CC=C2Cl", + "cid": 21486, + "name": "Compound_21486", + "mw": 211.69 + }, + { + "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SC", + "cid": 21487, + "name": "Compound_21487", + "mw": 314.32 + }, + { + "smiles": "CCCCCCCCC(C(=O)O)O", + "cid": 21488, + "name": "Compound_21488", + "mw": 188.27 + }, + { + "smiles": "CC[NH+](CC)CCC[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 21489, + "name": "Compound_21489", + "mw": 418.84 + }, + { + "smiles": "CCN(CC)CCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 21490, + "name": "Compound_21490", + "mw": 345.92 + }, + { + "smiles": "CC1(C(CCC1(C)C(=O)O)C(=O)O)C", + "cid": 21491, + "name": "Compound_21491", + "mw": 200.23 + }, + { + "smiles": "C(COC(=O)N)O", + "cid": 21492, + "name": "Compound_21492", + "mw": 105.09 + }, + { + "smiles": "C1CCN(CC1)C(=O)N2CCCCC2", + "cid": 21493, + "name": "Compound_21493", + "mw": 196.29 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl", + "cid": 21494, + "name": "Compound_21494", + "mw": 230.69 + }, + { + "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)Cl", + "cid": 21495, + "name": "Compound_21495", + "mw": 217.7 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)CCC2=CC=CC=C2", + "cid": 21496, + "name": "Compound_21496", + "mw": 238.33 + }, + { + "smiles": "CSC1=NC(=NC(=N1)N)N", + "cid": 21497, + "name": "Compound_21497", + "mw": 157.2 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)N)N", + "cid": 21498, + "name": "Compound_21498", + "mw": 153.19 + }, + { + "smiles": "CCCCC(CC)COCCCN", + "cid": 21499, + "name": "Compound_21499", + "mw": 187.33 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(C(CO)O)O)O)O", + "cid": 21500, + "name": "Compound_21500", + "mw": 406.4 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C=NN2", + "cid": 21501, + "name": "Compound_21501", + "mw": 163.14 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)[N+](=O)[O-]", + "cid": 21502, + "name": "Compound_21502", + "mw": 256.22 + }, + { + "smiles": "CCCCCCOC(C)OCCCCCC", + "cid": 21503, + "name": "Compound_21503", + "mw": 230.39 + }, + { + "smiles": "C1=CC2=C(C=C1N)SC(=N2)N", + "cid": 21504, + "name": "Compound_21504", + "mw": 165.22 + }, + { + "smiles": "CC(=NNC(=O)N)C1=CC=C(O1)[N+](=O)[O-]", + "cid": 21505, + "name": "Compound_21505", + "mw": 212.16 + }, + { + "smiles": "CNC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 21506, + "name": "Compound_21506", + "mw": 212.16 + }, + { + "smiles": "CC1=CC(=NC(=C1)N)C", + "cid": 21507, + "name": "Compound_21507", + "mw": 122.17 + }, + { + "smiles": "CC(C(C)Br)Br", + "cid": 21508, + "name": "Compound_21508", + "mw": 215.92 + }, + { + "smiles": "CC1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2)[NH+](C)C.[Cl-]", + "cid": 21509, + "name": "Compound_21509", + "mw": 287.79 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=CC(=C3)Cl", + "cid": 21510, + "name": "Compound_21510", + "mw": 237.09 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2[As](=O)(O)O", + "cid": 21511, + "name": "Compound_21511", + "mw": 252.1 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])[As](Cl)Cl.[Cl-]", + "cid": 21512, + "name": "Compound_21512", + "mw": 274.41 + }, + { + "smiles": "C1=CC(=CC=C1N)[As](Cl)Cl", + "cid": 21513, + "name": "Compound_21513", + "mw": 237.95 + }, + { + "smiles": "C1=CC(=C(C=C1[As]=O)N)C(=O)O", + "cid": 21514, + "name": "Compound_21514", + "mw": 227.05 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NC(CSCC2=CC=CC=C2)C(=O)O", + "cid": 21515, + "name": "Compound_21515", + "mw": 329.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(CCCC(C(=O)C2=CC=CC=C2)Br)Br", + "cid": 21516, + "name": "Compound_21516", + "mw": 438.16 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 21517, + "name": "Compound_21517", + "mw": 469.69 + }, + { + "smiles": "CCCCNC(C)C1=CC=CC=C1", + "cid": 21518, + "name": "Compound_21518", + "mw": 177.29 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 21519, + "name": "Compound_21519", + "mw": 556.49 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 21520, + "name": "Compound_21520", + "mw": 512.53 + }, + { + "smiles": "C(CBr)OCCBr", + "cid": 21521, + "name": "Compound_21521", + "mw": 231.91 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2", + "cid": 21522, + "name": "Compound_21522", + "mw": 221.26 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)OCC(=O)O)Cl)Cl", + "cid": 21523, + "name": "Compound_21523", + "mw": 289.93 + }, + { + "smiles": "CCCCCCCCCCCCS[Hg]C1=CC=CC=C1", + "cid": 21524, + "name": "Compound_21524", + "mw": 479.1 + }, + { + "smiles": "CC(=O)NCCOC", + "cid": 21525, + "name": "Compound_21525", + "mw": 117.15 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)C3=CC=CC=C3", + "cid": 21526, + "name": "Compound_21526", + "mw": 248.29 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)N", + "cid": 21527, + "name": "Compound_21527", + "mw": 167.6 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)C(=N)N", + "cid": 21529, + "name": "Compound_21529", + "mw": 192.22 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C", + "cid": 21530, + "name": "Compound_21530", + "mw": 316.44 + }, + { + "smiles": "B(OC(C)C)(OC(C)C)OC(C)C", + "cid": 21531, + "name": "Compound_21531", + "mw": 188.08 + }, + { + "smiles": "CCCCCCC1(OC(C(O1)C)C)C", + "cid": 21532, + "name": "Compound_21532", + "mw": 200.32 + }, + { + "smiles": "CCCC1C(COC(O1)C2=CC=CO2)CC", + "cid": 21533, + "name": "Compound_21533", + "mw": 224.3 + }, + { + "smiles": "C(C(=O)[O-])S.[NH4+]", + "cid": 21534, + "name": "Compound_21534", + "mw": 109.15 + }, + { + "smiles": "CCOP(O)OCC.CC(=O)O.[Hg]", + "cid": 21535, + "name": "Compound_21535", + "mw": 398.75 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NOC(=N2)NC(=O)N", + "cid": 21536, + "name": "Compound_21536", + "mw": 204.19 + }, + { + "smiles": "CC(=NN=C(C)C1CC(C1(C)C)CC(=O)O)C2CC(C2(C)C)CC(=O)O", + "cid": 21537, + "name": "Compound_21537", + "mw": 364.49 + }, + { + "smiles": "CC[N+](C)(C)CCOC1=CC=C(C=C1)OCC[N+](C)(C)CC.[I-].[I-]", + "cid": 21538, + "name": "Compound_21538", + "mw": 564.29 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CN=CC=C2", + "cid": 21540, + "name": "Compound_21540", + "mw": 183.21 + }, + { + "smiles": "CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.[I-]", + "cid": 21541, + "name": "Compound_21541", + "mw": 425.48 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCCO)[As]=O", + "cid": 21543, + "name": "Compound_21543", + "mw": 255.1 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)[As](O)O", + "cid": 21544, + "name": "Compound_21544", + "mw": 287.1 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)N)[As]=O", + "cid": 21545, + "name": "Compound_21545", + "mw": 253.13 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)[As]=O", + "cid": 21546, + "name": "Compound_21546", + "mw": 301.18 + }, + { + "smiles": "C1CSC(SC1)C2=CC=CC=C2", + "cid": 21547, + "name": "Compound_21547", + "mw": 196.34 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCl)[As](=O)(O)O", + "cid": 21548, + "name": "Compound_21548", + "mw": 293.54 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[As](=O)(O)O", + "cid": 21549, + "name": "Compound_21549", + "mw": 321.16 + }, + { + "smiles": "CCN(CC)CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 21550, + "name": "Compound_21550", + "mw": 309.37 + }, + { + "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3", + "cid": 21551, + "name": "Compound_21551", + "mw": 284.32 + }, + { + "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=C(C=C3)N", + "cid": 21552, + "name": "Compound_21552", + "mw": 299.33 + }, + { + "smiles": "C1=CC=C(C(=C1)NCC(=O)O)[N+](=O)[O-]", + "cid": 21554, + "name": "Compound_21554", + "mw": 196.16 + }, + { + "smiles": "CCOC(=O)CNC1=CC=CC=C1[N+](=O)[O-]", + "cid": 21555, + "name": "Compound_21555", + "mw": 224.22 + }, + { + "smiles": "C1=COC(=C1)C=NN=CC2=CC=CO2", + "cid": 21556, + "name": "Compound_21556", + "mw": 188.19 + }, + { + "smiles": "CC(C)[NH2+]CCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2.OP(=O)(O)[O-]", + "cid": 21557, + "name": "Compound_21557", + "mw": 399.43 + }, + { + "smiles": "CC(C)NCCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2", + "cid": 21558, + "name": "Compound_21558", + "mw": 301.43 + }, + { + "smiles": "C1=CC(=CN=C1)[Hg]Cl", + "cid": 21559, + "name": "Compound_21559", + "mw": 314.14 + }, + { + "smiles": "CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2", + "cid": 21563, + "name": "Compound_21563", + "mw": 245.33 + }, + { + "smiles": "CCOC(=O)CSC1=NC2=CC=CC=C2N1", + "cid": 21564, + "name": "Compound_21564", + "mw": 236.3 + }, + { + "smiles": "CCCCCCOC(=O)C(C1=CC=CC=C1)O", + "cid": 21565, + "name": "Compound_21565", + "mw": 236.31 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)C", + "cid": 21566, + "name": "Compound_21566", + "mw": 277.19 + }, + { + "smiles": "CN(C1CCCCC1)N=O", + "cid": 21567, + "name": "Compound_21567", + "mw": 142.2 + }, + { + "smiles": "CC([N+](=O)[O-])([N+](=O)[O-])Br", + "cid": 21568, + "name": "Compound_21568", + "mw": 198.96 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC=C.[Cl-]", + "cid": 21569, + "name": "Compound_21569", + "mw": 375.9 + }, + { + "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC=C", + "cid": 21570, + "name": "Compound_21570", + "mw": 339.44 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)[N-]C2=NC=CS2.C1=CC(=CC=C1N)S(=O)(=O)[N-]C2=NC=CS2.[Zn+2]", + "cid": 21571, + "name": "Compound_21571", + "mw": 574.02 + }, + { + "smiles": "C1N(CN(CN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4", + "cid": 21572, + "name": "Compound_21572", + "mw": 399.45 + }, + { + "smiles": "B(OC1CCCCC1C2=CC=CC=C2)(OC3CCCCC3C4=CC=CC=C4)OC5CCCCC5C6=CC=CC=C6", + "cid": 21573, + "name": "Compound_21573", + "mw": 536.57 + }, + { + "smiles": "CC(CC=O)CC(C)(C)C", + "cid": 21574, + "name": "Compound_21574", + "mw": 142.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)O)[N+](=O)[O-]", + "cid": 21575, + "name": "Compound_21575", + "mw": 181.15 + }, + { + "smiles": "CC(=O)CC(=O)NC1=CC=C(C=C1)OC", + "cid": 21576, + "name": "Compound_21576", + "mw": 207.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2Br)CC(=O)O", + "cid": 21577, + "name": "Compound_21577", + "mw": 265.11 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=N)C=C(C2=O)N", + "cid": 21579, + "name": "Compound_21579", + "mw": 172.19 + }, + { + "smiles": "CCCCCOC(=O)CSC#N", + "cid": 21580, + "name": "Compound_21580", + "mw": 187.26 + }, + { + "smiles": "B(OC1CCCCC1C2CCCCC2)(OC3CCCCC3C4CCCCC4)OC5CCCCC5C6CCCCC6", + "cid": 21581, + "name": "Compound_21581", + "mw": 554.71 + }, + { + "smiles": "C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", + "cid": 21582, + "name": "Compound_21582", + "mw": 247.77 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC2=CC=CC=C2", + "cid": 21583, + "name": "Compound_21583", + "mw": 211.31 + }, + { + "smiles": "CC1CC(CC(C1)O)C", + "cid": 21584, + "name": "Compound_21584", + "mw": 128.21 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C=O)Br", + "cid": 21585, + "name": "Compound_21585", + "mw": 211.06 + }, + { + "smiles": "C1=NC2=C(N1)C(=NC=N2)SCC#N", + "cid": 21586, + "name": "Compound_21586", + "mw": 191.22 + }, + { + "smiles": "CCOC=CC(OCC)OCC", + "cid": 21587, + "name": "Compound_21587", + "mw": 174.24 + }, + { + "smiles": "CCCCCCCCCCCC1=NC(CN1C2=CC=CC=C2)(C)C", + "cid": 21588, + "name": "Compound_21588", + "mw": 328.54 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)NN", + "cid": 21589, + "name": "Compound_21589", + "mw": 189.22 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 21590, + "name": "Compound_21590", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 21591, + "name": "Compound_21591", + "mw": 323.44 + }, + { + "smiles": "C(CC(O)S(=O)(=O)[O-])C(O)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 21592, + "name": "Compound_21592", + "mw": 294.21 + }, + { + "smiles": "C(CC(O)S(=O)(=O)O)C(O)S(=O)(=O)O", + "cid": 21593, + "name": "Compound_21593", + "mw": 250.25 + }, + { + "smiles": "C(COC(=O)CI)OC(=O)CI", + "cid": 21594, + "name": "Compound_21594", + "mw": 397.93 + }, + { + "smiles": "CCOC(=O)CC1CCCCC1", + "cid": 21595, + "name": "Compound_21595", + "mw": 170.25 + }, + { + "smiles": "CCCCCCC(=O)OCCCC", + "cid": 21596, + "name": "Compound_21596", + "mw": 186.29 + }, + { + "smiles": "C=CCOC(=S)S", + "cid": 21598, + "name": "Compound_21598", + "mw": 134.23 + }, + { + "smiles": "C[C@H]1CCC[C@H](C1)O", + "cid": 21599, + "name": "Compound_21599", + "mw": 114.19 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N1)CC", + "cid": 21600, + "name": "Compound_21600", + "mw": 156.18 + }, + { + "smiles": "C1C(O1)CN2C(=O)C3=CC=CC=C3C2=O", + "cid": 21601, + "name": "Compound_21601", + "mw": 203.2 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC(C#N)C#N", + "cid": 21604, + "name": "Compound_21604", + "mw": 184.2 + }, + { + "smiles": "CC1=CC=CC=C1N=NC(C#N)C#N", + "cid": 21605, + "name": "Compound_21605", + "mw": 184.2 + }, + { + "smiles": "CCCCCCCC(=O)OC(C)C", + "cid": 21606, + "name": "Compound_21606", + "mw": 186.29 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=O)O2)Br)Br", + "cid": 21607, + "name": "Compound_21607", + "mw": 292.91 + }, + { + "smiles": "CC(=O)NC(C)(C)CC(C)(C)C", + "cid": 21608, + "name": "Compound_21608", + "mw": 171.28 + }, + { + "smiles": "CCNC1CCCCC1", + "cid": 21609, + "name": "Compound_21609", + "mw": 127.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCBr", + "cid": 21611, + "name": "Compound_21611", + "mw": 268.11 + }, + { + "smiles": "C1=CC=C(C=C1)CN(C(=N[N+](=O)[O-])N)N=O", + "cid": 21612, + "name": "Compound_21612", + "mw": 223.19 + }, + { + "smiles": "CC(C)CN(C(=N[N+](=O)[O-])N)N=O", + "cid": 21613, + "name": "Compound_21613", + "mw": 189.17 + }, + { + "smiles": "CC1=CC(=CC2=C1SC(=C3C(=O)C4=C(S3)C(=CC(=C4)Cl)C)C2=O)Cl", + "cid": 21614, + "name": "Compound_21614", + "mw": 393.32 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=CC=C1", + "cid": 21615, + "name": "Compound_21615", + "mw": 234.25 + }, + { + "smiles": "CC1=C2C(=C(C=C1)C)C(=O)OC2=O", + "cid": 21616, + "name": "Compound_21616", + "mw": 176.17 + }, + { + "smiles": "CC(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-]", + "cid": 21617, + "name": "Compound_21617", + "mw": 207.18 + }, + { + "smiles": "C1C(OCO1)CO", + "cid": 21618, + "name": "Compound_21618", + "mw": 104.1 + }, + { + "smiles": "C1=CC=C(C(=C1)N=S=O)Cl", + "cid": 21619, + "name": "Compound_21619", + "mw": 173.62 + }, + { + "smiles": "CC[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[I-]", + "cid": 21620, + "name": "Compound_21620", + "mw": 364.23 + }, + { + "smiles": "COC1=C2C(=CC=C1)SC(=N2)N", + "cid": 21622, + "name": "Compound_21622", + "mw": 180.23 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 21623, + "name": "Compound_21623", + "mw": 252.37 + }, + { + "smiles": "CCCC1=NC2=CC=CC=C2N1", + "cid": 21624, + "name": "Compound_21624", + "mw": 160.22 + }, + { + "smiles": "CCOC(=O)CCS", + "cid": 21625, + "name": "Compound_21625", + "mw": 134.2 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N=NC(C#N)C#N", + "cid": 21626, + "name": "Compound_21626", + "mw": 214.18 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC(C#N)C#N", + "cid": 21627, + "name": "Compound_21627", + "mw": 214.18 + }, + { + "smiles": "C(C#N)[NH3+].C(C#N)[NH3+].[O-]S(=O)(=O)[O-]", + "cid": 21628, + "name": "Compound_21628", + "mw": 210.22 + }, + { + "smiles": "CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC", + "cid": 21630, + "name": "Compound_21630", + "mw": 290.4 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O", + "cid": 21631, + "name": "Compound_21631", + "mw": 193.11 + }, + { + "smiles": "CC(C)C(=O)C1=CC(=C(C=C1)O)O", + "cid": 21632, + "name": "Compound_21632", + "mw": 180.2 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C.[Cl-]", + "cid": 21633, + "name": "Compound_21633", + "mw": 243.78 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C", + "cid": 21634, + "name": "Compound_21634", + "mw": 207.32 + }, + { + "smiles": "CCOC(=O)N(CCCl)CCCl", + "cid": 21635, + "name": "Compound_21635", + "mw": 214.09 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C[NH3+])Cl.[Cl-]", + "cid": 21636, + "name": "Compound_21636", + "mw": 206.07 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CN)Cl", + "cid": 21637, + "name": "Compound_21637", + "mw": 169.61 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C[NH3+])Br.[Cl-]", + "cid": 21638, + "name": "Compound_21638", + "mw": 250.52 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CN)Br", + "cid": 21639, + "name": "Compound_21639", + "mw": 214.06 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=NN=N2)N", + "cid": 21640, + "name": "Compound_21640", + "mw": 161.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C[NH3+].[Cl-]", + "cid": 21641, + "name": "Compound_21641", + "mw": 171.63 + }, + { + "smiles": "CC(C)(C)C(=O)CBr", + "cid": 21642, + "name": "Compound_21642", + "mw": 179.06 + }, + { + "smiles": "C1=CC(=NN=C1N)Cl", + "cid": 21643, + "name": "Compound_21643", + "mw": 129.55 + }, + { + "smiles": "CCCN1CCCCC1", + "cid": 21644, + "name": "Compound_21644", + "mw": 127.23 + }, + { + "smiles": "C1=CC=C(C=C1)CCN[NH3+].[Cl-]", + "cid": 21646, + "name": "Compound_21646", + "mw": 172.66 + }, + { + "smiles": "C1=CC(=C(C=C1O)Br)[N+](=O)[O-]", + "cid": 21647, + "name": "Compound_21647", + "mw": 218.01 + }, + { + "smiles": "CC(=O)CCC1=CC=C(C=C1)O", + "cid": 21648, + "name": "Compound_21648", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C3C=CC=CC3=C(O2)C4=CC=CC=C4", + "cid": 21649, + "name": "Compound_21649", + "mw": 270.33 + }, + { + "smiles": "C1=CC(=CC=C1N=NC(C#N)C#N)Br", + "cid": 21650, + "name": "Compound_21650", + "mw": 249.07 + }, + { + "smiles": "CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC(C)C)OCC(C)C", + "cid": 21651, + "name": "Compound_21651", + "mw": 361.44 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=NC=C3", + "cid": 21652, + "name": "Compound_21652", + "mw": 264.28 + }, + { + "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O", + "cid": 21653, + "name": "Compound_21653", + "mw": 1461.43 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl", + "cid": 21656, + "name": "Compound_21656", + "mw": 309.84 + }, + { + "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)[NH2+]C.C(=O)(O)[O-]", + "cid": 21657, + "name": "Compound_21657", + "mw": 310.42 + }, + { + "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)NC", + "cid": 21658, + "name": "Compound_21658", + "mw": 248.4 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)N(C)C", + "cid": 21659, + "name": "Compound_21659", + "mw": 324.49 + }, + { + "smiles": "C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3", + "cid": 21660, + "name": "Compound_21660", + "mw": 284.31 + }, + { + "smiles": "CC1=CC(=CC=C1)CC2=NCCN2", + "cid": 21661, + "name": "Compound_21661", + "mw": 174.25 + }, + { + "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 21662, + "name": "Compound_21662", + "mw": 391.94 + }, + { + "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)OC", + "cid": 21663, + "name": "Compound_21663", + "mw": 355.48 + }, + { + "smiles": "CC[NH+](CC)CC(C)OC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 21664, + "name": "Compound_21664", + "mw": 421.97 + }, + { + "smiles": "CCN(CC)CC(C)OC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 21665, + "name": "Compound_21665", + "mw": 385.5 + }, + { + "smiles": "CCCCOC(=O)C1=CCCN(C1)C", + "cid": 21666, + "name": "Compound_21666", + "mw": 197.28 + }, + { + "smiles": "C1CNCCC1CC(CC2CCNCC2)C3=CC=CC=C3.OP(=O)(O)O.OP(=O)(O)O", + "cid": 21667, + "name": "Compound_21667", + "mw": 482.45 + }, + { + "smiles": "C1CNCCC1CC(CC2CCNCC2)C3=CC=CC=C3", + "cid": 21668, + "name": "Compound_21668", + "mw": 286.46 + }, + { + "smiles": "C1CC[NH+](CC1)CC2=CC(=NO2)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 21669, + "name": "Compound_21669", + "mw": 313.23 + }, + { + "smiles": "C1CCN(CC1)CC2=CC(=NO2)C3=CC=C(C=C3)Cl", + "cid": 21670, + "name": "Compound_21670", + "mw": 276.77 + }, + { + "smiles": "CC1=CCC(CC1)C(C)C", + "cid": 21671, + "name": "Compound_21671", + "mw": 138.25 + }, + { + "smiles": "CCC(C)CCCCCCCCCCC(=O)O", + "cid": 21672, + "name": "Compound_21672", + "mw": 242.4 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4.[Cl-]", + "cid": 21673, + "name": "Compound_21673", + "mw": 297.83 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].[Rh+2]", + "cid": 21674, + "name": "Compound_21674", + "mw": 220.99 + }, + { + "smiles": "C[N+](=C(CC1=CC=CC=C1)N)C.[Cl-]", + "cid": 21675, + "name": "Compound_21675", + "mw": 198.7 + }, + { + "smiles": "C(CCl)N(CCCl)C#N", + "cid": 21677, + "name": "Compound_21677", + "mw": 167.04 + }, + { + "smiles": "C[NH+](C)CCCC(CCC[NH+](C)C)(C1=CC=CC=C1CCC2=CC=CC=C2)O.[Cl-].[Cl-]", + "cid": 21678, + "name": "Compound_21678", + "mw": 455.51 + }, + { + "smiles": "CN(C)CCCC(CCCN(C)C)(C1=CC=CC=C1CCC2=CC=CC=C2)O", + "cid": 21679, + "name": "Compound_21679", + "mw": 382.59 + }, + { + "smiles": "C1(=C(C(=C(C(=C1I)N)I)N)I)C(=O)O", + "cid": 21680, + "name": "Compound_21680", + "mw": 529.84 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCC[NH+]3C.[Br-]", + "cid": 21681, + "name": "Compound_21681", + "mw": 434.37 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3CCCN3C", + "cid": 21682, + "name": "Compound_21682", + "mw": 353.46 + }, + { + "smiles": "CC1=NN(C(=C1)OCC[N+](C)(C)C)C2=CC=CC=C2.[I-]", + "cid": 21683, + "name": "Compound_21683", + "mw": 387.26 + }, + { + "smiles": "CCC(C)C1=C(C(=CC=C1)C(C)CC)O", + "cid": 21685, + "name": "Compound_21685", + "mw": 206.33 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)N", + "cid": 21686, + "name": "Compound_21686", + "mw": 179.26 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 21687, + "name": "Compound_21687", + "mw": 375.92 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 21688, + "name": "Compound_21688", + "mw": 423.97 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl", + "cid": 21689, + "name": "Compound_21689", + "mw": 389.95 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", + "cid": 21690, + "name": "Compound_21690", + "mw": 293.01 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 21691, + "name": "Compound_21691", + "mw": 437.99 + }, + { + "smiles": "CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O", + "cid": 21692, + "name": "Compound_21692", + "mw": 268.32 + }, + { + "smiles": "C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCNC4=CC=CC=C4", + "cid": 21693, + "name": "Compound_21693", + "mw": 449.59 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]", + "cid": 21694, + "name": "Compound_21694", + "mw": 247.25 + }, + { + "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)CC(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21695, + "name": "Compound_21695", + "mw": 839.8 + }, + { + "smiles": "CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21697, + "name": "Compound_21697", + "mw": 839.8 + }, + { + "smiles": "CCCOC(=O)NC1=CC=CC=C1", + "cid": 21699, + "name": "Compound_21699", + "mw": 179.22 + }, + { + "smiles": "CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC", + "cid": 21700, + "name": "Compound_21700", + "mw": 521.05 + }, + { + "smiles": "CC(C)COC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N", + "cid": 21701, + "name": "Compound_21701", + "mw": 767.91 + }, + { + "smiles": "C1=CC=C(C=C1)SCCCl", + "cid": 21702, + "name": "Compound_21702", + "mw": 172.68 + }, + { + "smiles": "C=CS(=O)(=O)C1=CC=C(C=C1)Cl", + "cid": 21703, + "name": "Compound_21703", + "mw": 202.66 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N", + "cid": 21704, + "name": "Compound_21704", + "mw": 267.25 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N", + "cid": 21706, + "name": "Compound_21706", + "mw": 836.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=NC4=CC=CC=C4OC3=O", + "cid": 21707, + "name": "Compound_21707", + "mw": 262.27 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC=C3Cl.[Cl-].[Cl-]", + "cid": 21709, + "name": "Compound_21709", + "mw": 405.8 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC=C3Cl", + "cid": 21710, + "name": "Compound_21710", + "mw": 332.88 + }, + { + "smiles": "COC(=O)CCC1=CNC2=CC=CC=C21", + "cid": 21711, + "name": "Compound_21711", + "mw": 203.24 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N1CCCCCC1=O", + "cid": 21713, + "name": "Compound_21713", + "mw": 295.47 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)O", + "cid": 21714, + "name": "Compound_21714", + "mw": 223.23 + }, + { + "smiles": "CCNC(CC(=O)O)C(=O)O", + "cid": 21715, + "name": "Compound_21715", + "mw": 161.16 + }, + { + "smiles": "CC(=O)C1=CSC=C1O", + "cid": 21716, + "name": "Compound_21716", + "mw": 142.18 + }, + { + "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)O", + "cid": 21717, + "name": "Compound_21717", + "mw": 206.28 + }, + { + "smiles": "CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 21718, + "name": "Compound_21718", + "mw": 473.57 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2.Cl", + "cid": 21719, + "name": "Compound_21719", + "mw": 349.86 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2", + "cid": 21720, + "name": "Compound_21720", + "mw": 313.4 + }, + { + "smiles": "CCOS(=O)(=O)C1=C2C=CC(=CC2=CC(=C1)C(C)(C)C)C(C)(C)C", + "cid": 21721, + "name": "Compound_21721", + "mw": 348.51 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCCCC2)C3=CC=CC=C31", + "cid": 21722, + "name": "Compound_21722", + "mw": 284.45 + }, + { + "smiles": "CCOCCN(CC1=CC=C(C=C1)CN(CCOCC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", + "cid": 21723, + "name": "Compound_21723", + "mw": 502.27 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 21724, + "name": "Compound_21724", + "mw": 407.94 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 21725, + "name": "Compound_21725", + "mw": 371.48 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)NC", + "cid": 21726, + "name": "Compound_21726", + "mw": 310.47 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)[S+](C)C)[N+](C)(C)C.[I-].[I-]", + "cid": 21727, + "name": "Compound_21727", + "mw": 532.27 + }, + { + "smiles": "CC(CNC)C1=CNC2=C1C=C(C=C2)SC", + "cid": 21729, + "name": "Compound_21729", + "mw": 234.37 + }, + { + "smiles": "CC(C1=CNC2=C1C=C(C=C2)SC)C(C)N(C)C", + "cid": 21730, + "name": "Compound_21730", + "mw": 262.42 + }, + { + "smiles": "CNCCC1=CNC2=C1C=C(C=C2)SC", + "cid": 21731, + "name": "Compound_21731", + "mw": 220.34 + }, + { + "smiles": "C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 21732, + "name": "Compound_21732", + "mw": 409.78 + }, + { + "smiles": "CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl", + "cid": 21733, + "name": "Compound_21733", + "mw": 818.5 + }, + { + "smiles": "CN(C)CCSC1=[NH+]CC[NH2+]1.[Br-].[Br-]", + "cid": 21734, + "name": "Compound_21734", + "mw": 335.11 + }, + { + "smiles": "CN(C)CCSC1=NCCN1", + "cid": 21735, + "name": "Compound_21735", + "mw": 173.28 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CC(=N2)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)C3=NC4=CC=CC=C4N=C3)C(=O)O", + "cid": 21737, + "name": "Compound_21737", + "mw": 552.59 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CC(=N2)C(=O)NCC(=O)O", + "cid": 21738, + "name": "Compound_21738", + "mw": 231.21 + }, + { + "smiles": "CCC(C)[C@@H](C(=O)O)NC(=O)C1=NC2=CC=CC=C2N=C1", + "cid": 21739, + "name": "Compound_21739", + "mw": 287.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+]", + "cid": 21740, + "name": "Compound_21740", + "mw": 363.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)O", + "cid": 21741, + "name": "Compound_21741", + "mw": 325.28 + }, + { + "smiles": "CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C", + "cid": 21742, + "name": "Compound_21742", + "mw": 228.29 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N", + "cid": 21743, + "name": "Compound_21743", + "mw": 458.52 + }, + { + "smiles": "C(CCCCC(=O)OCCO)CCCC=O", + "cid": 21746, + "name": "Compound_21746", + "mw": 230.3 + }, + { + "smiles": "B1(OC2=C(O1)C=C(C=C2)C(CNC)O)O", + "cid": 21748, + "name": "Compound_21748", + "mw": 209.01 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Br)OC(=O)N2", + "cid": 21749, + "name": "Compound_21749", + "mw": 248.46 + }, + { + "smiles": "CCN(C(=O)N)N=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 21750, + "name": "Compound_21750", + "mw": 226.19 + }, + { + "smiles": "C1=C(C(=O)C(=CN1CC(CO)O)I)I", + "cid": 21751, + "name": "Compound_21751", + "mw": 420.97 + }, + { + "smiles": "C1=C(C(=O)C(=CN1)I)I", + "cid": 21752, + "name": "Compound_21752", + "mw": 346.89 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=O)CCl", + "cid": 21753, + "name": "Compound_21753", + "mw": 189.55 + }, + { + "smiles": "CCOC(=O)N(CC(C)Cl)CC(C)Cl", + "cid": 21754, + "name": "Compound_21754", + "mw": 242.15 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)N)C", + "cid": 21755, + "name": "Compound_21755", + "mw": 149.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC3=CC=CC=N3", + "cid": 21756, + "name": "Compound_21756", + "mw": 208.26 + }, + { 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"C1=CC=C(C=C1)C[NH+]2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4.[Cl-]", + "cid": 21769, + "name": "Compound_21769", + "mw": 348.88 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4", + "cid": 21770, + "name": "Compound_21770", + "mw": 312.42 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)C[NH+](C)C.[Cl-]", + "cid": 21771, + "name": "Compound_21771", + "mw": 329.91 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C", + "cid": 21772, + "name": "Compound_21772", + "mw": 293.45 + }, + { + "smiles": "CCC(C(CC)(C1=CC=CC=C1)O)OC(=O)N", + "cid": 21773, + "name": "Compound_21773", + "mw": 237.3 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(C)OC(=O)N)O", + "cid": 21774, + "name": "Compound_21774", + "mw": 223.27 + }, + { + "smiles": "C(CCCN=C=S)CCN=C=S", + "cid": 21775, + "name": "Compound_21775", + "mw": 200.33 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCCCl.Cl", + "cid": 21776, + "name": "Compound_21776", + "mw": 248.2 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCCCl", + "cid": 21777, + "name": "Compound_21777", + "mw": 211.74 + }, + { + "smiles": "C1(=C(N=C(C(=N1)Cl)N)N)C(=O)NN=C(N)N", + "cid": 21778, + "name": "Compound_21778", + "mw": 244.65 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C3C(=NC(=NC3=NC(=N2)N)N)N", + "cid": 21779, + "name": "Compound_21779", + "mw": 253.27 + }, + { + "smiles": "CC1=CC=C(N1NC(=O)C2=CC=NC=C2)C", + "cid": 21780, + "name": "Compound_21780", + "mw": 215.26 + }, + { + "smiles": "CCCCOC1C(NC(=O)N1)OCCCC", + "cid": 21781, + "name": "Compound_21781", + "mw": 230.31 + }, + { + "smiles": "CCCCC(CC)C1C(=O)N(C(=O)N1)SC(Cl)(Cl)Cl", + "cid": 21782, + "name": "Compound_21782", + "mw": 347.69 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N", + "cid": 21783, + "name": "Compound_21783", + "mw": 237.25 + }, + { + "smiles": "CC(C)NCC(C1=CC=CC=C1Cl)O.O.Cl", + "cid": 21784, + "name": "Compound_21784", + "mw": 268.18 + }, + { + "smiles": "C1CC(C(C1)N)C2=CC=CC=C2.Cl", + "cid": 21785, + "name": "Compound_21785", + "mw": 197.71 + }, + { + "smiles": "C1CC(C(C1)N)C2=CC=CC=C2", + "cid": 21786, + "name": "Compound_21786", + "mw": 161.25 + }, + { + "smiles": "C1CCC(CC1)C2(CCCCC2)C(=O)OCC[NH+]3CCCCC3.[Cl-]", + "cid": 21787, + "name": "Compound_21787", + "mw": 357.97 + }, + { + "smiles": "C1CCC(CC1)C2(CCCCC2)C(=O)OCCN3CCCCC3", + "cid": 21788, + "name": "Compound_21788", + "mw": 321.51 + }, + { + "smiles": "CC1C(OCC(=O)N1)C2=CC=CC=C2", + "cid": 21789, + "name": "Compound_21789", + "mw": 191.23 + }, + { + "smiles": "C(C[NH2+]CCCl)[NH3+].[Cl-].[Cl-]", + "cid": 21790, + "name": "Compound_21790", + "mw": 195.52 + }, + { + "smiles": "C(CNCCCl)N", + "cid": 21791, + "name": "Compound_21791", + "mw": 122.6 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=CCCN3CCOCC3)C4=CC=CC=C41", + "cid": 21792, + "name": "Compound_21792", + "mw": 319.45 + }, + { + "smiles": "CCN(CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O)CC(C)(C)O", + "cid": 21793, + "name": "Compound_21793", + "mw": 384.55 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)CCC4([C@H]3CCC2([C@H]1C(=O)C)C)C)Cl", + "cid": 21794, + "name": "Compound_21794", + "mw": 362.94 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 21795, + "name": "Compound_21795", + "mw": 1309.98 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCC3=CNC4=CC5=C(C=C43)OCO5.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 21796, + "name": "Compound_21796", + "mw": 529.55 + }, + { + "smiles": "CC(CN1CCCC1)C(CC2=CC=CC=C2)(C3=CC=CC=C3)OC(=O)C", + "cid": 21797, + "name": "Compound_21797", + "mw": 351.49 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2", + "cid": 21798, + "name": "Compound_21798", + "mw": 270.29 + }, + { + "smiles": "COC1=CC=CC2=C(C3=C(CCCCC3)N=C21)N", + "cid": 21799, + "name": "Compound_21799", + "mw": 242.32 + }, + { + "smiles": "CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC", + "cid": 21800, + "name": "Compound_21800", + "mw": 504.6 + }, + { + "smiles": "CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ti+4]", + "cid": 21801, + "name": "Compound_21801", + "mw": 340.33 + }, + { + "smiles": "CN1CCCC(C1)CC2=CNC3=CC=CC=C32", + "cid": 21802, + "name": "Compound_21802", + "mw": 228.34 + }, + { + "smiles": "COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl", + "cid": 21803, + "name": "Compound_21803", + "mw": 322.54 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", + "cid": 21804, + "name": "Compound_21804", + "mw": 334.52 + }, + { + "smiles": "COP(=O)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl", + "cid": 21805, + "name": "Compound_21805", + "mw": 306.47 + }, + { + "smiles": "C([C@@H](C(=O)[O-])N)C(=O)[O-].[Na+].[Na+]", + "cid": 21806, + "name": "Compound_21806", + "mw": 177.07 + }, + { + "smiles": "CCC1=NC(=NC(=N1)N)CC", + "cid": 21807, + "name": "Compound_21807", + "mw": 152.2 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C3=CC=C(C=C3)C", + "cid": 21808, + "name": "Compound_21808", + "mw": 276.34 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", + "cid": 21809, + "name": "Compound_21809", + "mw": 414.29 + }, + { + "smiles": "CC1=CC(=NC(=N1)N)Cl", + "cid": 21810, + "name": "Compound_21810", + "mw": 143.58 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", + "cid": 21811, + "name": "Compound_21811", + "mw": 405.8 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", + "cid": 21812, + "name": "Compound_21812", + "mw": 332.88 + }, + { + "smiles": "CCC(C)CCCCCCC(=O)O", + "cid": 21813, + "name": "Compound_21813", + "mw": 186.29 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 21814, + "name": "Compound_21814", + "mw": 405.8 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 21815, + "name": "Compound_21815", + "mw": 332.88 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)NCC", + "cid": 21816, + "name": "Compound_21816", + "mw": 182.23 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)NC3=CC=CC=C3", + "cid": 21817, + "name": "Compound_21817", + "mw": 278.32 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)N)N(CC)CC", + "cid": 21818, + "name": "Compound_21818", + "mw": 238.34 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)N", + "cid": 21819, + "name": "Compound_21819", + "mw": 154.18 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)N", + "cid": 21820, + "name": "Compound_21820", + "mw": 202.22 + }, + { + "smiles": "CNC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", + "cid": 21821, + "name": "Compound_21821", + "mw": 327.77 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)C(=O)NC3=C(C=CC(=C3)Cl)Cl)O", + "cid": 21822, + "name": "Compound_21822", + "mw": 392.67 + }, + { + "smiles": "C1CCN2[C@H](C1)[C@]34CC2C=CC3=CC(=O)O4", + "cid": 21823, + "name": "Compound_21823", + "mw": 217.27 + }, + { + "smiles": "C1C[NH+]=C(N1)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C4=[NH+]CCN4)C5=[NH+]CCN5)C6=[NH+]CCN6.[Cl-].[Cl-].[Cl-].[Cl-]", + "cid": 21824, + "name": "Compound_21824", + "mw": 630.41 + }, + { + "smiles": "C1CN=C(N1)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C4=NCCN4)C5=NCCN5)C6=NCCN6", + "cid": 21825, + "name": "Compound_21825", + "mw": 484.57 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O", + "cid": 21826, + "name": "Compound_21826", + "mw": 532.65 + }, + { + "smiles": "CCOC1CC1", + "cid": 21827, + "name": "Compound_21827", + "mw": 86.13 + }, + { + "smiles": "CC1SCCS1", + "cid": 21828, + "name": "Compound_21828", + "mw": 120.24 + }, + { + "smiles": "CC1CSC(S1)C2=CC=CC=C2", + "cid": 21829, + "name": "Compound_21829", + "mw": 196.34 + }, + { + "smiles": "C1CSC(S1)C2=CC=CC=C2", + "cid": 21830, + "name": "Compound_21830", + "mw": 182.31 + }, + { + "smiles": "C1CSC(S1)C=CC2=CC=CC=C2", + "cid": 21831, + "name": "Compound_21831", + "mw": 208.35 + }, + { + "smiles": "CCCCCCCC1CCCCC1", + "cid": 21832, + "name": "Compound_21832", + "mw": 182.35 + }, + { + "smiles": "CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl", + "cid": 21833, + "name": "Compound_21833", + "mw": 280.15 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC5=C4C(=CC=C5)C3=O", + "cid": 21835, + "name": "Compound_21835", + "mw": 280.33 + }, + { + "smiles": "CCC=C1CCCC1", + "cid": 21836, + "name": "Compound_21836", + "mw": 110.2 + }, + { + "smiles": "C1COCCN1CN2CCOCC2", + "cid": 21839, + "name": "Compound_21839", + "mw": 186.25 + }, + { + "smiles": "C1C2=CC=CC=C2C(=CCCN)C3=CC=CC=C3O1", + "cid": 21840, + "name": "Compound_21840", + "mw": 251.33 + }, + { + "smiles": "CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O", + "cid": 21841, + "name": "Compound_21841", + "mw": 473.61 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)SCCO", + "cid": 21842, + "name": "Compound_21842", + "mw": 197.26 + }, + { + "smiles": "C=CN1CC1", + "cid": 21843, + "name": "Compound_21843", + "mw": 69.11 + }, + { + "smiles": "C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3C1[C@@H]4CC[C@](C4(CC3)C)(C#C)O", + "cid": 21844, + "name": "Compound_21844", + "mw": 312.45 + }, + { + "smiles": "C1CN(CCN1)N=O", + "cid": 21845, + "name": "Compound_21845", + "mw": 115.14 + }, + { + "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl", + "cid": 21846, + "name": "Compound_21846", + "mw": 398.93 + }, + { + "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 21847, + "name": "Compound_21847", + "mw": 362.47 + }, + { + "smiles": "CC1=CC2C(CCC3(C2CC(=C)[C@@]3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C", + "cid": 21848, + "name": "Compound_21848", + "mw": 354.49 + }, + { + "smiles": "CCC(C(CC(C)[NH2+]C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", + "cid": 21849, + "name": "Compound_21849", + "mw": 375.94 + }, + { + "smiles": "CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC=N2", + "cid": 21850, + "name": "Compound_21850", + "mw": 269.31 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl", + "cid": 21851, + "name": "Compound_21851", + "mw": 324.8 + }, + { + "smiles": "CC(C1OCC(O1)CO)I", + "cid": 21852, + "name": "Compound_21852", + "mw": 258.06 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C.C(CO)NCCO", + "cid": 21853, + "name": "Compound_21853", + "mw": 423.55 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C", + "cid": 21854, + "name": "Compound_21854", + "mw": 318.41 + }, + { + "smiles": "CC(C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C", + "cid": 21855, + "name": "Compound_21855", + "mw": 292.43 + }, + { + "smiles": "CC(=O)NC1=NC(=NC(=N1)NC(=O)C)NC(=O)C", + "cid": 21856, + "name": "Compound_21856", + "mw": 252.23 + }, + { + "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-]", + "cid": 21857, + "name": "Compound_21857", + "mw": 204.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=NC(=NC(=N2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4", + "cid": 21858, + "name": "Compound_21858", + "mw": 438.45 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)O", + "cid": 21859, + "name": "Compound_21859", + "mw": 284.48 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(N2)O)O", + "cid": 21860, + "name": "Compound_21860", + "mw": 149.15 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 21861, + "name": "Compound_21861", + "mw": 211.31 + }, + { + "smiles": "COC1=CC=CC(=C1OC)C#N", + "cid": 21862, + "name": "Compound_21862", + "mw": 163.18 + }, + { + "smiles": "C1=COC(=C1)C(=O)NCC(=O)O", + "cid": 21863, + "name": "Compound_21863", + "mw": 169.14 + }, + { + "smiles": "C(=C(C(=O)O)Cl)(C(=C(Cl)Cl)Cl)Cl", + "cid": 21864, + "name": "Compound_21864", + "mw": 270.33 + }, + { + "smiles": "CCOC(=O)NCCCOC(=O)NC1=CC=CC=C1", + "cid": 21865, + "name": "Compound_21865", + "mw": 266.3 + }, + { + "smiles": "CCOC(=O)NCCCOC(=O)N", + "cid": 21866, + "name": "Compound_21866", + "mw": 190.2 + }, + { + "smiles": "CCCCCCCC1(OCC(O1)CO)C", + "cid": 21867, + "name": "Compound_21867", + "mw": 216.32 + }, + { + "smiles": "CCCCCCC1(OCC(O1)CO)C", + "cid": 21868, + "name": "Compound_21868", + "mw": 202.29 + }, + { + "smiles": "CC(C)CC1(OCC(O1)CO)C", + "cid": 21869, + "name": "Compound_21869", + "mw": 174.24 + }, + { + "smiles": "C1COC(O1)C=CC2=CC=CC=C2", + "cid": 21870, + "name": "Compound_21870", + "mw": 176.22 + }, + { + "smiles": "CCCCCC#CC#N", + "cid": 21871, + "name": "Compound_21871", + "mw": 121.18 + }, + { + "smiles": "CCCCCC#CC(=O)O", + "cid": 21872, + "name": "Compound_21872", + "mw": 140.18 + }, + { + "smiles": "C=C=CC1CCCCC1", + "cid": 21873, + "name": "Compound_21873", + "mw": 122.21 + }, + { + "smiles": "CC1=CC(=C(C=C1O)C(C)C)Cl", + "cid": 21874, + "name": "Compound_21874", + "mw": 184.67 + }, + { + "smiles": "C1CC2CCC1CN2CCOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 21875, + "name": "Compound_21875", + "mw": 355.91 + }, + { + "smiles": "C1=NC2=C(N1)C(=NC=N2)NO", + "cid": 21876, + "name": "Compound_21876", + "mw": 151.13 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC.OP(=O)(O)O", + "cid": 21877, + "name": "Compound_21877", + "mw": 465.44 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC", + "cid": 21878, + "name": "Compound_21878", + "mw": 367.45 + }, + { + "smiles": "CC12CCCC[C@@H]1CCC3C2C(CC4(C3CC[C@@H]4N)C)O", + "cid": 21879, + "name": "Compound_21879", + "mw": 291.48 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)C(=O)O", + "cid": 21880, + "name": "Compound_21880", + "mw": 178.23 + }, + { + "smiles": "CCC(CC1=CC=CC=C1)C(=O)O", + "cid": 21881, + "name": "Compound_21881", + "mw": 178.23 + }, + { + "smiles": "CCC(CC(=O)O)C1=CC=CC=C1", + "cid": 21882, + "name": "Compound_21882", + "mw": 178.23 + }, + { + "smiles": "CCOC(=O)C=C(C)OP(=O)(OCC)OCC", + "cid": 21883, + "name": "Compound_21883", + "mw": 266.23 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=N2)C", + "cid": 21884, + "name": "Compound_21884", + "mw": 147.18 + }, + { + "smiles": "CN(C)C1=CC=CC=N1", + "cid": 21885, + "name": "Compound_21885", + "mw": 122.17 + }, + { + "smiles": "CC1(OCCS1)C", + "cid": 21886, + "name": "Compound_21886", + "mw": 118.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=NC4=C2C=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5", + "cid": 21887, + "name": "Compound_21887", + "mw": 448.44 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=C(C#N)C#N", + "cid": 21888, + "name": "Compound_21888", + "mw": 244.25 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C1=O)(C)C)C", + "cid": 21889, + "name": "Compound_21889", + "mw": 188.27 + }, + { + "smiles": "CC1COCOC1C2=CC=C(C=C2)OC", + "cid": 21890, + "name": "Compound_21890", + "mw": 208.26 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)N=NC2=C(C=C(C=C2C)C)C)C", + "cid": 21891, + "name": "Compound_21891", + "mw": 266.39 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)OP(=S)(OCC)OCC", + "cid": 21892, + "name": "Compound_21892", + "mw": 318.33 + }, + { + "smiles": "CC1(SCC(S1)CO)C", + "cid": 21893, + "name": "Compound_21893", + "mw": 164.29 + }, + { + "smiles": "C1COC(=C(C#N)C#N)O1", + "cid": 21894, + "name": "Compound_21894", + "mw": 136.11 + }, + { + "smiles": "C1C(OC(O1)CC2=CC=CC=C2)CO", + "cid": 21895, + "name": "Compound_21895", + "mw": 194.23 + }, + { + "smiles": "CC1(OCC(O1)CO)CC2=CC=CC=C2", + "cid": 21896, + "name": "Compound_21896", + "mw": 208.26 + }, + { + "smiles": "CCCCC1(OCC(O1)CO)CC", + "cid": 21897, + "name": "Compound_21897", + "mw": 188.27 + }, + { + "smiles": "CC(C)C1(OCC(O1)CO)C(C)(C)C", + "cid": 21898, + "name": "Compound_21898", + "mw": 202.29 + }, + { + "smiles": "CCCCC1(OCC(O1)CO)C", + "cid": 21899, + "name": "Compound_21899", + "mw": 174.24 + }, + { + "smiles": "CC1(OCC(O1)CO)C2CCCCC2", + "cid": 21900, + "name": "Compound_21900", + "mw": 200.28 + }, + { + "smiles": "CCCCC1(OCC(O1)CO)CCCC", + "cid": 21901, + "name": "Compound_21901", + "mw": 216.32 + }, + { + "smiles": "CCC1(OCC(O1)CO)CC", + "cid": 21902, + "name": "Compound_21902", + "mw": 160.21 + }, + { + "smiles": "CC(C)CC1(OCC(O1)CO)CC(C)C", + "cid": 21903, + "name": "Compound_21903", + "mw": 216.32 + }, + { + "smiles": "CCC1(OCC(O1)CO)CCC(C)C", + "cid": 21904, + "name": "Compound_21904", + "mw": 202.29 + }, + { + "smiles": "CCCCC(CC)C1OCC(O1)CO", + "cid": 21905, + "name": "Compound_21905", + "mw": 202.29 + }, + { + "smiles": "CN1[C@H](CCC1=O)C2=CN=CC=C2", + "cid": 21907, + "name": "Compound_21907", + "mw": 176.22 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2", + "cid": 21908, + "name": "Compound_21908", + "mw": 218.26 + }, + { + "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C.Cl", + "cid": 21909, + "name": "Compound_21909", + "mw": 303.83 + }, + { + "smiles": "C1CN(CCC1C2CCN(CC2)CC3CO3)CC4CO4", + "cid": 21910, + "name": "Compound_21910", + "mw": 280.41 + }, + { + "smiles": "CCCSC1=CC=CC=C1N2CC[NH+](CC2)CCCCCOC(=O)NCC.[Cl-]", + "cid": 21911, + "name": "Compound_21911", + "mw": 430.06 + }, + { + "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCCOC(=O)NCC", + "cid": 21912, + "name": "Compound_21912", + "mw": 393.6 + }, + { + "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C)C(=O)O", + "cid": 21913, + "name": "Compound_21913", + "mw": 570.77 + }, + { + "smiles": "C[C@]12CCC3C(C1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5", + "cid": 21914, + "name": "Compound_21914", + "mw": 326.48 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", + "cid": 21915, + "name": "Compound_21915", + "mw": 347.93 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C", + "cid": 21916, + "name": "Compound_21916", + "mw": 311.47 + }, + { + "smiles": "CC(=O)C1CC(=O)C2C1(CCC3C2CCC4=CC(=O)C=CC34C)C", + "cid": 21917, + "name": "Compound_21917", + "mw": 326.44 + }, + { + "smiles": "C1CN2CCC1CC2CC3=CNC4=CC=CC=C43", + "cid": 21918, + "name": "Compound_21918", + "mw": 240.35 + }, + { + "smiles": "CC(=O)CC(=O)C(=O)O", + "cid": 21919, + "name": "Compound_21919", + "mw": 130.1 + }, + { + "smiles": "C(CN)N.I.I", + "cid": 21921, + "name": "Compound_21921", + "mw": 315.92 + }, + { + "smiles": "C1CCC(CC1)NCCN", + "cid": 21922, + "name": "Compound_21922", + "mw": 142.25 + }, + { + "smiles": "CCCC1OCC(CO1)(CC)[N+](=O)[O-]", + "cid": 21923, 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"CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O", + "cid": 21941, + "name": "Compound_21941", + "mw": 527.64 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NCCCCCCCCCCNC3=CC(=NC4=CC=CC=C43)C", + "cid": 21943, + "name": "Compound_21943", + "mw": 454.66 + }, + { + "smiles": "CC=CCOC=CC", + "cid": 21944, + "name": "Compound_21944", + "mw": 112.17 + }, + { + "smiles": "C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)NCC(=O)O", + "cid": 21945, + "name": "Compound_21945", + "mw": 319.37 + }, + { + "smiles": "CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O.C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", + "cid": 21946, + "name": "Compound_21946", + "mw": 864.5 + }, + { + "smiles": "CCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C1CC=CCC1C(=O)O.CN(C)CCNC1=C2C=C(C=CC2=NC=C1)OC", + "cid": 21947, + "name": "Compound_21947", + "mw": 695.9 + }, + { + "smiles": "CCN(CC)C(=O)C1CC=CCC1C(=O)O", + "cid": 21948, + "name": "Compound_21948", + "mw": 225.29 + }, + { + "smiles": 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21957, + "name": "Compound_21957", + "mw": 140.18 + }, + { + "smiles": "CC(=O)C=CC=O", + "cid": 21958, + "name": "Compound_21958", + "mw": 98.1 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)N)Cl", + "cid": 21959, + "name": "Compound_21959", + "mw": 203.67 + }, + { + "smiles": "CC1=CC(=NC(=N1)N(C)C)Cl", + "cid": 21960, + "name": "Compound_21960", + "mw": 171.63 + }, + { + "smiles": "C1(=C(C(=C(C(=C1F)F)F)F)F)C(C2=C(C(=C(C(=C2F)F)F)F)F)Br", + "cid": 21961, + "name": "Compound_21961", + "mw": 427.03 + }, + { + "smiles": "CCCCC1=C(C=C(C=C1)C)O", + "cid": 21962, + "name": "Compound_21962", + "mw": 164.25 + }, + { + "smiles": "C1=CC2=C3C(=C1)C(=O)C4=CC=CC(=C43)C=C2", + "cid": 21963, + "name": "Compound_21963", + "mw": 204.23 + }, + { + "smiles": "CC(C)(C=CC(=O)OC)O", + "cid": 21964, + "name": "Compound_21964", + "mw": 144.17 + }, + { + "smiles": "CC(C)[NH3+].C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", + "cid": 21965, + "name": "Compound_21965", + "mw": 280.15 + }, + { + "smiles": 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"C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3C[NH+]2C1)C[C@@]56C4[C@@H](CC7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)(C)O.[Cl-]", + "cid": 21976, + "name": "Compound_21976", + "mw": 546.1 + }, + { + "smiles": "CCSCN(CCN(CSCC)CSCC)CSCC", + "cid": 21978, + "name": "Compound_21978", + "mw": 356.69 + }, + { + "smiles": "CCCC1(OCC(O1)CO)CCC", + "cid": 21979, + "name": "Compound_21979", + "mw": 188.27 + }, + { + "smiles": "CCCCCC1(OCC(O1)CO)CC", + "cid": 21980, + "name": "Compound_21980", + "mw": 202.29 + }, + { + "smiles": "C1CN(CN1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 21981, + "name": "Compound_21981", + "mw": 162.1 + }, + { + "smiles": "CSC1=NC(=NC(=N1)SC)SC", + "cid": 21982, + "name": "Compound_21982", + "mw": 219.36 + }, + { + "smiles": "CP(=O)(C1=CC=CC=C1)Cl", + "cid": 21983, + "name": "Compound_21983", + "mw": 174.57 + }, + { + "smiles": "C(CN(CC#N)CC#N)N(CC#N)CC#N", + "cid": 21984, + "name": "Compound_21984", + "mw": 216.25 + }, + { + "smiles": "CN(CCN(C)CC#N)CC#N", + "cid": 21985, + "name": "Compound_21985", + "mw": 166.23 + }, + { + "smiles": "C(C#N)NC1=NC(=NC(=N1)Cl)NCC#N", + "cid": 21986, + "name": "Compound_21986", + "mw": 223.63 + }, + { + "smiles": "C(C#N)NC1=NC(=NC(=N1)N)NCC#N", + "cid": 21987, + "name": "Compound_21987", + "mw": 204.2 + }, + { + "smiles": "C1=CC=C(C=C1)C=NC2=CC=CC=C2C(=O)O", + "cid": 21988, + "name": "Compound_21988", + "mw": 225.25 + }, + { + "smiles": "C1CCN(CC1)C(C#N)C2=CC=CC=C2", + "cid": 21989, + "name": "Compound_21989", + "mw": 200.29 + }, + { + "smiles": "C1CCN2CN3CCCCN3CN2C1", + "cid": 21990, + "name": "Compound_21990", + "mw": 196.3 + }, + { + "smiles": "COC1=CC=CC(=C1O)CN=CCC=NCC2=C(C(=CC=C2)OC)O", + "cid": 21991, + "name": "Compound_21991", + "mw": 342.39 + }, + { + "smiles": "CC1(SCCS1)C2=CC=CC=C2", + "cid": 21992, + "name": "Compound_21992", + "mw": 196.34 + }, + { + "smiles": "CCCC1(SCCS1)C2=CC=CC=C2", + "cid": 21993, + "name": "Compound_21993", + "mw": 224.39 + }, + { + "smiles": 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"smiles": "COC1=C(C=C(C=C1)CCNC2=C3CCCCC3=NC4=CC=CC=C42)OC", + "cid": 22023, + "name": "Compound_22023", + "mw": 362.47 + }, + { + "smiles": "CN1CCN(CC1)C2=C3CCCCCC3=NC4=CC=CC=C42", + "cid": 22024, + "name": "Compound_22024", + "mw": 295.43 + }, + { + "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCCCC4", + "cid": 22025, + "name": "Compound_22025", + "mw": 280.41 + }, + { + "smiles": "CCNC1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 22026, + "name": "Compound_22026", + "mw": 274.35 + }, + { + "smiles": "C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.C(=CC(=O)O)C(=O)O", + "cid": 22027, + "name": "Compound_22027", + "mw": 329.36 + }, + { + "smiles": "CC(C=C(C1=CC=CS1)C2=CC=CS2)[NH+](C)C.[Cl-]", + "cid": 22028, + "name": "Compound_22028", + "mw": 299.89 + }, + { + "smiles": "CCCCCC(C)[NH2+]C.[Cl-]", + "cid": 22029, + "name": "Compound_22029", + "mw": 165.71 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)(C)N", + "cid": 22031, + "name": "Compound_22031", + "mw": 163.26 + }, + { + "smiles": 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"smiles": "C1=CC(=C(C=C1CC(C(=O)O)[NH3+])O)O.[Cl-]", + "cid": 22040, + "name": "Compound_22040", + "mw": 233.65 + }, + { + "smiles": "CCC(=O)OO[N+](=O)[O-]", + "cid": 22041, + "name": "Compound_22041", + "mw": 135.07 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)Br", + "cid": 22043, + "name": "Compound_22043", + "mw": 229.07 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)Br", + "cid": 22044, + "name": "Compound_22044", + "mw": 196.05 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)NO)O", + "cid": 22046, + "name": "Compound_22046", + "mw": 232.03 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C", + "cid": 22047, + "name": "Compound_22047", + "mw": 323.47 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 22048, + "name": "Compound_22048", + "mw": 410.73 + }, + { + "smiles": "CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O", + "cid": 22049, + "name": "Compound_22049", + "mw": 372.37 + }, + { + "smiles": "CC[C@@H](C)NC[C@H](C1=CC2=C(CCCC2)C=C1)O", + "cid": 22051, + 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"smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCOC3=C(C=C(C=C3)N)CNC=O", + "cid": 22071, + "name": "Compound_22071", + "mw": 381.43 + }, + { + "smiles": "COC1=CC=CC=C1CC2=CC=CC=C2OC", + "cid": 22072, + "name": "Compound_22072", + "mw": 228.29 + }, + { + "smiles": "C[NH+](C)CC1=CC(=C(C=C1)OC)CC2=C(C=CC(=C2)C[NH+](C)C)OC.[Cl-].[Cl-]", + "cid": 22073, + "name": "Compound_22073", + "mw": 415.41 + }, + { + "smiles": "CN(C)CC1=CC(=C(C=C1)OC)CC2=C(C=CC(=C2)CN(C)C)OC", + "cid": 22074, + "name": "Compound_22074", + "mw": 342.48 + }, + { + "smiles": "CCOP(=O)(OCC)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 22075, + "name": "Compound_22075", + "mw": 399.4 + }, + { + "smiles": "C1CC2(C(C1(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 22077, + "name": "Compound_22077", + "mw": 266.38 + }, + { + "smiles": "CC(C(=O)N)OC1=CC(=CC=C1)Cl", + "cid": 22078, + "name": "Compound_22078", + "mw": 199.64 + }, + { + "smiles": "CCCC1=CC(=NC(=N1)C)OP(=S)(OCC)OCC", + "cid": 22079, + "name": "Compound_22079", + "mw": 304.35 + 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"smiles": "C[N+]1(CC2CC(C1)C3=CC=CC(=O)N3C2)C.[I-]", + "cid": 22124, + "name": "Compound_22124", + "mw": 346.21 + }, + { + "smiles": "CC[C@H]1C[NH+]2CCC3=CC(=C(C=C3C2CC1C[C@@H]4C5=CC(=C(C=C5CC[NH2+]4)O)OC)OC)OC.[Cl-].[Cl-]", + "cid": 22126, + "name": "Compound_22126", + "mw": 539.54 + }, + { + "smiles": "CC[C@H]1CN2CCC3=CC(=C(C=C3C2CC1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC", + "cid": 22127, + "name": "Compound_22127", + "mw": 466.62 + }, + { + "smiles": "CCC(CO)N", + "cid": 22129, + "name": "Compound_22129", + "mw": 89.14 + }, + { + "smiles": "CC1CCC(C2C1O2)C(C)C", + "cid": 22130, + "name": "Compound_22130", + "mw": 154.25 + }, + { + "smiles": "C1=COC(=C1)[Hg]Cl", + "cid": 22131, + "name": "Compound_22131", + "mw": 303.11 + }, + { + "smiles": "COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 22132, + "name": "Compound_22132", + "mw": 237.12 + }, + { + "smiles": "C1=C(C=C(C(=C1N)O)Cl)S(=O)(=O)O", + "cid": 22133, + "name": "Compound_22133", + "mw": 223.64 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 22134, + "name": "Compound_22134", + "mw": 502.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 22135, + "name": "Compound_22135", + "mw": 458.47 + }, + { + "smiles": "COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O", + "cid": 22137, + "name": "Compound_22137", + "mw": 358.38 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O", + "cid": 22139, + "name": "Compound_22139", + "mw": 386.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=C3C(=CC=C4)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 22140, + "name": "Compound_22140", + "mw": 502.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=C3C(=CC=C4)S(=O)(=O)O)O", + "cid": 22141, + "name": "Compound_22141", + "mw": 458.47 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 22142, + "name": "Compound_22142", + "mw": 452.38 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 22143, + "name": "Compound_22143", + "mw": 408.41 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)[N+](=O)[O-]", + "cid": 22144, + "name": "Compound_22144", + "mw": 373.35 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 22145, + "name": "Compound_22145", + "mw": 342.38 + }, + { + "smiles": "CC1=CC(=C(C(=C1)CCl)O)CCl", + "cid": 22146, + "name": "Compound_22146", + "mw": 205.08 + }, + { + "smiles": "C1C(SCS1)CO", + "cid": 22147, + "name": "Compound_22147", + "mw": 136.24 + }, + { + "smiles": "CC1CSC(S1)(C)C", + "cid": 22148, + "name": "Compound_22148", + "mw": 148.3 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 22149, + "name": "Compound_22149", + "mw": 636.65 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4", + "cid": 22150, + "name": "Compound_22150", + "mw": 444.53 + }, + { + "smiles": "CCN(CC)C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C.[Na+]", + "cid": 22151, + "name": "Compound_22151", + "mw": 775.97 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=CC(=CC3=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 22154, + "name": "Compound_22154", + "mw": 496.43 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=CC(=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 22155, + "name": "Compound_22155", + "mw": 452.47 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)OC)OC", + "cid": 22156, + "name": "Compound_22156", + "mw": 295.38 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)N", + "cid": 22157, + "name": "Compound_22157", + "mw": 217.27 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=CC(=C1)C", + "cid": 22158, + "name": "Compound_22158", + "mw": 248.28 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)C", + "cid": 22159, + "name": "Compound_22159", + "mw": 248.28 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC(=CC=C1)Cl", + "cid": 22160, + "name": "Compound_22160", + "mw": 268.7 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)Cl", + "cid": 22161, + "name": "Compound_22161", + "mw": 268.7 + }, + { + "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl", + "cid": 22162, + "name": "Compound_22162", + "mw": 327.85 + }, + { + "smiles": "CCOC(C)CC(OCC)OCC", + "cid": 22163, + "name": "Compound_22163", + "mw": 190.28 + }, + { + "smiles": "CCOP(=S)([O-])OCC.[K+]", + "cid": 22164, + "name": "Compound_22164", + "mw": 208.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(CC(=O)O)C(=O)O", + "cid": 22165, + "name": "Compound_22165", + "mw": 237.25 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C(C[NH2+]C(C)C)O.CC1=CC(=C(C=C1)C)C(C[NH2+]C(C)C)O.[O-]S(=O)(=O)[O-]", + "cid": 22167, + "name": "Compound_22167", + "mw": 512.71 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C(CNC(C)C)O", + "cid": 22168, + "name": "Compound_22168", + "mw": 207.32 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", + "cid": 22169, + "name": "Compound_22169", + "mw": 330.86 + }, + { + "smiles": "C=CCCCCCCCCC=C", + "cid": 22170, + "name": "Compound_22170", + "mw": 166.31 + }, + { + "smiles": "CC(CSC1=CC=CC=C1)NCCO", + "cid": 22171, + "name": "Compound_22171", + "mw": 211.33 + }, + { + "smiles": "CC(=O)COC", + "cid": 22172, + "name": "Compound_22172", + "mw": 88.11 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)O.Cl", + "cid": 22173, + "name": "Compound_22173", + "mw": 173.64 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)O", + "cid": 22174, + "name": "Compound_22174", + "mw": 137.18 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OC)OC)OC.[Cl-]", + "cid": 22175, + "name": 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"Compound_22184", + "mw": 359.88 + }, + { + "smiles": "C1CC2CCN3C2C(C1)C4CC(=O)OCC4CC3", + "cid": 22185, + "name": "Compound_22185", + "mw": 249.35 + }, + { + "smiles": "C1CCC(CC1)NS(=O)(=O)[O-].C1CCC(CC1)NS(=O)(=O)[O-].O.O.[Ca+2]", + "cid": 22186, + "name": "Compound_22186", + "mw": 432.57 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)N", + "cid": 22187, + "name": "Compound_22187", + "mw": 165.24 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl", + "cid": 22188, + "name": "Compound_22188", + "mw": 216.67 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)CCl", + "cid": 22189, + "name": "Compound_22189", + "mw": 273.93 + }, + { + "smiles": "C[Hg].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", + "cid": 22190, + "name": "Compound_22190", + "mw": 481.96 + }, + { + "smiles": "C[Hg]N1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 22191, + "name": "Compound_22191", + "mw": 584.46 + }, + { + "smiles": "CCCCOC(=S)SCC1=CC=CC=C1", + "cid": 22192, + "name": "Compound_22192", + "mw": 240.39 + }, + 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"CN(C)CCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=CC=NC=C3", + "cid": 22203, + "name": "Compound_22203", + "mw": 324.38 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", + "cid": 22204, + "name": "Compound_22204", + "mw": 501.45 + }, + { + "smiles": "CCC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC", + "cid": 22205, + "name": "Compound_22205", + "mw": 300.44 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C", + "cid": 22206, + "name": "Compound_22206", + "mw": 229.72 + }, + { + "smiles": "CCC(C)CCCCCCCCCCCCC(=O)O", + "cid": 22207, + "name": "Compound_22207", + "mw": 270.46 + }, + { + "smiles": "C1=CNC(=O)N1", + "cid": 22208, + "name": "Compound_22208", + "mw": 84.08 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)N)N", + "cid": 22209, + "name": "Compound_22209", + "mw": 237.35 + }, + { + "smiles": "CCCCOC(CCC)OCCCC", + "cid": 22210, + "name": "Compound_22210", + "mw": 202.34 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)OCCCl", + "cid": 22211, + "name": "Compound_22211", + "mw": 214.65 + }, + { + "smiles": "CO[Si](CCl)(OC)OC", + "cid": 22212, + "name": "Compound_22212", + "mw": 170.67 + }, + { + "smiles": "CCCCCCOCC1CO1", + "cid": 22213, + "name": "Compound_22213", + "mw": 158.24 + }, + { + "smiles": "C1COCCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 22214, + "name": "Compound_22214", + "mw": 333.86 + }, + { + "smiles": "C1COCCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 22215, + "name": "Compound_22215", + "mw": 297.4 + }, + { + "smiles": "C1=NNC(=C1Br)Br", + "cid": 22216, + "name": "Compound_22216", + "mw": 225.87 + }, + { + "smiles": "CCCCCC(CCC)O", + "cid": 22217, + "name": "Compound_22217", + "mw": 144.26 + }, + { + "smiles": "CCC(C)(C)CCC=O", + "cid": 22218, + "name": "Compound_22218", + "mw": 128.21 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NN)Br", + "cid": 22219, + "name": "Compound_22219", + "mw": 215.05 + }, + { + "smiles": "CCOC(=O)CCCCCCCCCCC1=CC=C(C=C1)I", + "cid": 22220, + "name": "Compound_22220", + "mw": 416.34 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)OCCNC)OCC", + "cid": 22221, + "name": "Compound_22221", + "mw": 372.47 + }, + { + "smiles": "COC(=O)CO[NH3+].[Cl-]", + "cid": 22222, + "name": "Compound_22222", + "mw": 141.55 + }, + { + "smiles": "COC(=O)CON", + "cid": 22223, + "name": "Compound_22223", + "mw": 105.09 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCCO)NCCCO", + "cid": 22224, + "name": "Compound_22224", + "mw": 241.29 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCO)NCCO", + "cid": 22225, + "name": "Compound_22225", + "mw": 213.24 + }, + { + "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2", + "cid": 22226, + "name": "Compound_22226", + "mw": 232.28 + }, + { + "smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C", + "cid": 22227, + "name": "Compound_22227", + "mw": 152.24 + }, + { + "smiles": "C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.[O-]S(=O)(=O)[O-]", + "cid": 22228, + "name": "Compound_22228", + "mw": 686.88 + }, + { + "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O", + "cid": 22230, + "name": "Compound_22230", + "mw": 210.14 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C4N=C3C=C2)N", + "cid": 22231, + "name": "Compound_22231", + "mw": 270.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(C2(O)O)(C3(C(=O)C4=CC=CC=C4C3(O)O)O)O", + "cid": 22232, + "name": "Compound_22232", + "mw": 358.3 + }, + { + "smiles": "C(COC(=O)N)OCCOC(=O)N", + "cid": 22233, + "name": "Compound_22233", + "mw": 192.17 + }, + { + "smiles": "CC(CCOC(=O)N)OC(=O)N", + "cid": 22234, + "name": "Compound_22234", + "mw": 176.17 + }, + { + "smiles": "CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", + "cid": 22235, + "name": "Compound_22235", + "mw": 299.47 + }, + { + "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)C)OCC", + "cid": 22236, + "name": "Compound_22236", + "mw": 327.53 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl", + "cid": 22237, + "name": "Compound_22237", + "mw": 230.69 + }, + { + "smiles": "CC=CCS", + "cid": 22238, + "name": "Compound_22238", + "mw": 88.17 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C#N", + "cid": 22239, + "name": "Compound_22239", + "mw": 221.21 + }, + { + "smiles": "CC12CC3C(C(=C)C1CCC([C@H]2O)O)C(=C)C(=O)O3", + "cid": 22240, + "name": "Compound_22240", + "mw": 264.32 + }, + { + "smiles": "CCN(CC)CC(=O)NN=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 22241, + "name": "Compound_22241", + "mw": 337.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)[NH3+].[Cl-]", + "cid": 22242, + "name": "Compound_22242", + "mw": 249.74 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)N", + "cid": 22243, + "name": "Compound_22243", + "mw": 213.28 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N", + "cid": 22244, + "name": "Compound_22244", + "mw": 187.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)[NH3+].[Cl-]", + "cid": 22245, + "name": "Compound_22245", + "mw": 195.65 + }, + { + "smiles": "C[N+]1(CCCC1C2=CN=CC=C2)C.[I-]", + "cid": 22246, + "name": "Compound_22246", + "mw": 304.18 + }, + { + "smiles": "CC1(CNC1)C2=CC=CC=C2", + "cid": 22249, + "name": "Compound_22249", + "mw": 147.22 + }, + { + "smiles": "CNC1=CC=C(C=C1)OC", + "cid": 22250, + "name": "Compound_22250", + "mw": 137.18 + }, + { + "smiles": "C1CC2=CC=CC=C2SC1C3=CC=CC=C3", + "cid": 22251, + "name": "Compound_22251", + "mw": 226.34 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N)N", + "cid": 22252, + "name": "Compound_22252", + "mw": 153.19 + }, + { + "smiles": "C([C@@H]([C@H](C(=O)CO)O)O)O", + "cid": 22253, + "name": "Compound_22253", + "mw": 150.13 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)Cl)Cl", + "cid": 22254, + "name": "Compound_22254", + "mw": 251.16 + }, + { + "smiles": "CC[Hg+].C1=CC(=CC=C1OS(=O)[O-])[S-].[Na+]", + "cid": 22255, + "name": "Compound_22255", + "mw": 440.87 + }, + { + "smiles": "C1=CC(=CC=C1OS(=O)O)S", + "cid": 22256, + "name": "Compound_22256", + "mw": 190.25 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4", + "cid": 22258, + "name": "Compound_22258", + "mw": 299.37 + }, + { + "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)N", + "cid": 22259, + "name": "Compound_22259", + "mw": 295.51 + }, + { + "smiles": "CC[NH+](CCCl)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 22260, + "name": "Compound_22260", + "mw": 310.27 + }, + { + "smiles": "CCN(CCCl)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 22261, + "name": "Compound_22261", + "mw": 273.81 + }, + { + "smiles": "CC(C)N(CCC(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", + "cid": 22262, + "name": "Compound_22262", + "mw": 295.47 + }, + { + "smiles": "CN(C)CC(CN(C)C)O", + "cid": 22263, + "name": "Compound_22263", + "mw": 146.23 + }, + { + "smiles": "CCCC[Sn]CCCC.CCCC[Sn]CCCC.CC(=O)O.CC(=O)O.O", + "cid": 22264, + "name": "Compound_22264", + "mw": 604.01 + }, + { + "smiles": "CC(C(C1=CC(=CC=C1)O)O)[NH3+].[Cl-]", + "cid": 22265, + "name": "Compound_22265", + "mw": 203.67 + }, + { + "smiles": "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 22266, + "name": "Compound_22266", + "mw": 345.91 + }, + { + "smiles": "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 22267, + "name": "Compound_22267", + "mw": 309.45 + }, + { + "smiles": "CC[NH+](CC)CCSC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 22270, + "name": "Compound_22270", + "mw": 288.84 + }, + { + "smiles": "CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O.Cl", + "cid": 22271, + "name": "Compound_22271", + "mw": 359.85 + }, + { + "smiles": "CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O", + "cid": 22272, + "name": "Compound_22272", + "mw": 323.39 + }, + { + "smiles": "C[As](=O)(C)[O-].C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Fe+3]", + "cid": 22273, + "name": "Compound_22273", + "mw": 466.82 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mn+3]", + "cid": 22274, + "name": "Compound_22274", + "mw": 244.04 + }, + { + "smiles": "CC(CNC)C1=CC=CC=C1.Cl", + "cid": 22275, + "name": "Compound_22275", + "mw": 185.7 + }, + { + "smiles": "CC(CNC)C1=CC=CC=C1", + "cid": 22276, + "name": "Compound_22276", + "mw": 149.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)C=O)C", + "cid": 22278, + "name": "Compound_22278", + "mw": 134.18 + }, + { + "smiles": "CC(=NO)C1=CN=CC=C1", + "cid": 22279, + "name": "Compound_22279", + "mw": 136.15 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)CC4=CC=CC=C4.[Cl-]", + "cid": 22280, + "name": "Compound_22280", + "mw": 484.09 + }, + { + "smiles": "C=CCOCC(COC(=O)C=CC(=O)OCC(COCC=C)O)O", + "cid": 22282, + "name": "Compound_22282", + "mw": 344.36 + }, + { + "smiles": "CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O", + "cid": 22283, + "name": "Compound_22283", + "mw": 322.4 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)OC", + "cid": 22284, + "name": "Compound_22284", + "mw": 300.4 + }, + { + "smiles": "CCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", + "cid": 22285, + "name": "Compound_22285", + "mw": 290.19 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C[C@](CC4)(C#C)O", + "cid": 22286, + "name": "Compound_22286", + "mw": 324.46 + }, + { + "smiles": "C1CN(CCN1CCOCCOC(=O)C2=CC3=CC=CC=C3C(=C2O)CC4=C(C(=CC5=CC=CC=C54)C(=O)O)O)C(C6=CC=CC=C6)C7=CC=C(C=C7)Cl", + "cid": 22287, + "name": "Compound_22287", + "mw": 745.27 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl", + "cid": 22288, + "name": "Compound_22288", + "mw": 726.45 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C(=O)N", + "cid": 22289, + "name": "Compound_22289", + "mw": 190.03 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(=O)N)Cl", + "cid": 22290, + "name": "Compound_22290", + "mw": 190.03 + }, + { + "smiles": "CCCCC(CC)CN1CC2(CN(CN2C1)CC(CC)CCCC)C", + "cid": 22291, + "name": "Compound_22291", + "mw": 351.62 + }, + { + "smiles": "C(=C[Hg]Cl)Cl", + "cid": 22293, + "name": "Compound_22293", + "mw": 297.53 + }, + { + "smiles": "C1COCOCO1", + "cid": 22294, + "name": "Compound_22294", + "mw": 104.1 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O.CCN", + "cid": 22295, + "name": "Compound_22295", + "mw": 327.55 + }, 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"mw": 344.88 + }, + { + "smiles": "CC(C)[NH+](CCOC(=O)C1=CC=C(C=C1)N)C(C)C.[Cl-]", + "cid": 22305, + "name": "Compound_22305", + "mw": 300.83 + }, + { + "smiles": "CC(C)N(CCOC(=O)C1=CC=C(C=C1)N)C(C)C", + "cid": 22306, + "name": "Compound_22306", + "mw": 264.37 + }, + { + "smiles": "CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", + "cid": 22308, + "name": "Compound_22308", + "mw": 353.51 + }, + { + "smiles": "CC1(CCC(O1)C(C)(C)O)C=C", + "cid": 22310, + "name": "Compound_22310", + "mw": 170.25 + }, + { + "smiles": "CC1=CCC(CC1)C(=C)C", + "cid": 22311, + "name": "Compound_22311", + "mw": 136.24 + }, + { + "smiles": "CC[NH+](CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)C(C)(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 22313, + "name": "Compound_22313", + "mw": 839.8 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC(=O)C)O)C)C", + "cid": 22315, + "name": "Compound_22315", + "mw": 474.59 + }, + { + "smiles": "C(C(=O)O)N.Cl", + "cid": 22316, + "name": "Compound_22316", + "mw": 111.53 + }, + { + "smiles": "C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]", + "cid": 22318, + "name": "Compound_22318", + "mw": 390.08 + }, + { + "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]", + "cid": 22319, + "name": "Compound_22319", + "mw": 486.41 + }, + { + "smiles": "CC(=C)CN(C)C", + "cid": 22320, + "name": "Compound_22320", + "mw": 99.18 + }, + { + "smiles": "COC(=O)CCCl", + "cid": 22321, + "name": "Compound_22321", + "mw": 122.55 + }, + { + "smiles": "CC(C)[NH2+]C(=NC(=NC1=CC(=C(C=C1)Cl)Cl)N)N.[Cl-]", + "cid": 22322, + "name": "Compound_22322", + "mw": 324.64 + }, + { + "smiles": "CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 22323, + "name": "Compound_22323", + "mw": 288.18 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]", + "cid": 22324, + "name": "Compound_22324", + "mw": 358.01 + }, + { + "smiles": "C1CCC23CCC2(C3)CC1", + "cid": 22325, + "name": "Compound_22325", + "mw": 136.24 + }, + { + "smiles": "CC(=O)C1CCCC1", + "cid": 22326, + "name": "Compound_22326", + "mw": 112.17 + }, + { + "smiles": "CCCCCCCCCCCCCC1CCCCC1", + "cid": 22327, + "name": "Compound_22327", + "mw": 266.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCC1CCCCC1", + "cid": 22328, + "name": "Compound_22328", + "mw": 294.57 + }, + { + "smiles": "CC1SCCCS1", + "cid": 22329, + "name": "Compound_22329", + "mw": 134.27 + }, + { + "smiles": "CC1C=CCS1(=O)=O", + "cid": 22330, + "name": "Compound_22330", + "mw": 132.18 + }, + { + "smiles": "CC1(SCC(S1)CCl)C", + "cid": 22331, + "name": "Compound_22331", + "mw": 182.74 + }, + { + "smiles": "CC1(SCCS1)C", + "cid": 22332, + "name": "Compound_22332", + "mw": 134.27 + }, + { + "smiles": "CCC1(SCCS1)C", + "cid": 22333, + "name": "Compound_22333", + "mw": 148.3 + }, + { + "smiles": "CCC1(SCCS1)C2=CC=CC=C2", + "cid": 22334, + "name": "Compound_22334", + "mw": 210.37 + }, + { + "smiles": "C1CSC(S1)C2=CC=CO2", + "cid": 22335, + "name": "Compound_22335", + "mw": 172.27 + }, + { + "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 22336, + "name": "Compound_22336", + "mw": 345.87 + }, + { + "smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", + "cid": 22338, + "name": "Compound_22338", + "mw": 499.71 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=NC=C1", + "cid": 22339, + "name": "Compound_22339", + "mw": 221.3 + }, + { + "smiles": "C(C#N)[NH3+].[Cl-]", + "cid": 22340, + "name": "Compound_22340", + "mw": 92.53 + }, + { + "smiles": "CC(C)NNC(=O)C1=CC=NC=C1.Cl.Cl", + "cid": 22341, + "name": "Compound_22341", + "mw": 252.15 + }, + { + "smiles": "CCOCC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", + "cid": 22342, + "name": "Compound_22342", + "mw": 311.21 + }, + { + "smiles": "CC1C(=O)N(C(=S)S1)C2=CC=C(C=C2)Cl", + "cid": 22343, + "name": "Compound_22343", + "mw": 257.77 + }, + { + "smiles": "C1(=C(SC(=C1Cl)Cl)Cl)Cl", 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"name": "Compound_22352", + "mw": 310.1 + }, + { + "smiles": "CC1=C(C=CC(=C1)N=NC(C#N)C#N)Br", + "cid": 22353, + "name": "Compound_22353", + "mw": 263.1 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC(C#N)C#N)Br", + "cid": 22354, + "name": "Compound_22354", + "mw": 263.1 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)N=NC(C#N)C#N)Br", + "cid": 22355, + "name": "Compound_22355", + "mw": 293.12 + }, + { + "smiles": "C1=C(C=C(C=C1Br)Br)N=NC(C#N)C#N", + "cid": 22356, + "name": "Compound_22356", + "mw": 327.97 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Cl)N=NC(C#N)C#N", + "cid": 22357, + "name": "Compound_22357", + "mw": 283.52 + }, + { + "smiles": "C1=CC(=C(C=C1N=NC(C#N)C#N)Cl)Br", + "cid": 22358, + "name": "Compound_22358", + "mw": 283.52 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)N=NC(C#N)C#N)Br)Br", + "cid": 22359, + "name": "Compound_22359", + "mw": 406.86 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N=NC(C#N)C#N", + "cid": 22360, + "name": "Compound_22360", + "mw": 215.17 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC(C#N)C#N", + "cid": 22361, + "name": "Compound_22361", + "mw": 229.2 + }, + { + "smiles": "CC1=C(C=CC(=C1)N=NC(C#N)C#N)[N+](=O)[O-]", + "cid": 22362, + "name": "Compound_22362", + "mw": 229.2 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)N=NC(C#N)C#N)[N+](=O)[O-]", + "cid": 22363, + "name": "Compound_22363", + "mw": 259.22 + }, + { + "smiles": "C1=CC(=C(C=C1N=NC(C#N)C#N)Cl)[N+](=O)[O-]", + "cid": 22364, + "name": "Compound_22364", + "mw": 249.62 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])N=NC(C#N)C#N", + "cid": 22365, + "name": "Compound_22365", + "mw": 249.62 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC(C#N)C#N", + "cid": 22366, + "name": "Compound_22366", + "mw": 220.23 + }, + { + "smiles": "C[NH+]1CCC=C(C1)C(=O)O.[Cl-]", + "cid": 22368, + "name": "Compound_22368", + "mw": 177.63 + }, + { + "smiles": "CC[NH2+]CC.C1=CC(=CC=C1C(=O)[O-])N", + "cid": 22369, + "name": "Compound_22369", + "mw": 210.28 + }, + { + "smiles": "CN(C)C(=NC1=CC(=C(C=C1)Cl)Cl)Cl", + "cid": 22370, + "name": "Compound_22370", + "mw": 251.54 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)NC2=CC=CC=C2", + "cid": 22373, + "name": "Compound_22373", + "mw": 220.66 + }, + { + "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O", + "cid": 22375, + "name": "Compound_22375", + "mw": 238.2 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 22377, + "name": "Compound_22377", + "mw": 321.85 + }, + { + "smiles": "CCCC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 22378, + "name": "Compound_22378", + "mw": 291.22 + }, + { + "smiles": "CCCCNCC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 22379, + "name": "Compound_22379", + "mw": 254.76 + }, + { + "smiles": "C[NH2+]CC(C1=CC=CC=C1)O.[Cl-]", + "cid": 22380, + "name": "Compound_22380", + "mw": 187.67 + }, + { + "smiles": "CC1=NCCC2=C1[NH2+]C3=C2C=CC(=C3)OC.[Cl-]", + "cid": 22381, + "name": "Compound_22381", + "mw": 250.73 + }, + { + "smiles": "CC1=NC=CC2=C1[NH2+]C3=C2C=CC(=C3)OC.[Cl-]", + "cid": 22382, + "name": "Compound_22382", + "mw": 248.71 + }, + { + "smiles": "CCCSSSCCC", + "cid": 22383, + "name": "Compound_22383", + "mw": 182.38 + }, + { + "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O", + "cid": 22384, + "name": "Compound_22384", + "mw": 299.37 + }, + { + "smiles": "CCCCC(C)C1=CC=CC=C1", + "cid": 22385, + "name": "Compound_22385", + "mw": 162.28 + }, + { + "smiles": "CCCC(C)O", + "cid": 22386, + "name": "Compound_22386", + "mw": 88.15 + }, + { + "smiles": "CCN(CC)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 22388, + "name": "Compound_22388", + "mw": 362.45 + }, + { + "smiles": "CCC(=O)C(CC[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", + "cid": 22390, + "name": "Compound_22390", + "mw": 416.4 + }, + { + "smiles": "CCC(=O)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 22391, + "name": "Compound_22391", + "mw": 335.49 + }, + { + "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC.[Br-]", + "cid": 22392, + "name": "Compound_22392", + "mw": 726.66 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC", + "cid": 22393, + "name": "Compound_22393", + "mw": 645.75 + }, + { + "smiles": "C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)[NH3+].[Cl-].[Cl-]", + "cid": 22394, + "name": "Compound_22394", + "mw": 296.2 + }, + { + "smiles": "CCOC(=O)COC1=CC2=CC=CC=C2C=C1", + "cid": 22395, + "name": "Compound_22395", + "mw": 230.26 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC.[Br-]", + "cid": 22396, + "name": "Compound_22396", + "mw": 416.36 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC", + "cid": 22397, + "name": "Compound_22397", + "mw": 335.44 + }, + { + "smiles": "CCCC[NH2+]CC1COC2=C(O1)C(=CC=C2)OCC.[Cl-]", + "cid": 22398, + "name": "Compound_22398", + 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"smiles": "C1=CC=C(C(=C1)N=NC(C#N)C#N)[N+](=O)[O-]", + "cid": 22427, + "name": "Compound_22427", + "mw": 215.17 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC(C#N)C#N)[N+](=O)[O-]", + "cid": 22428, + "name": "Compound_22428", + "mw": 229.2 + }, + { + "smiles": "C=CC=C(Cl)Cl", + "cid": 22429, + "name": "Compound_22429", + "mw": 122.98 + }, + { + "smiles": "CC(C)(C)C=NOC(=O)NC", + "cid": 22430, + "name": "Compound_22430", + "mw": 158.2 + }, + { + "smiles": "C1=CC(=CC=C1CCC(C2=CC=C(C=C2)N)N)N", + "cid": 22432, + "name": "Compound_22432", + "mw": 241.34 + }, + { + "smiles": "CCCCCC(=O)CCC(=O)O", + "cid": 22433, + "name": "Compound_22433", + "mw": 172.22 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 22434, + "name": "Compound_22434", + "mw": 340.59 + }, + { + "smiles": "CCCCC(=CCCC)[N+](=O)[O-]", + "cid": 22435, + "name": "Compound_22435", + "mw": 171.24 + }, + { + "smiles": "CCCCCC(=CCC)[N+](=O)[O-]", + "cid": 22436, + "name": "Compound_22436", + "mw": 171.24 + }, + { + "smiles": "CCCCCC=C(CC)[N+](=O)[O-]", + "cid": 22437, + "name": "Compound_22437", + "mw": 171.24 + }, + { + "smiles": "CCCCCCC(=CC)[N+](=O)[O-]", + "cid": 22438, + "name": "Compound_22438", + "mw": 171.24 + }, + { + "smiles": "CCCC=C(CCC)[N+](=O)[O-]", + "cid": 22439, + "name": "Compound_22439", + "mw": 157.21 + }, + { + "smiles": "CCCCC(=CCC)[N+](=O)[O-]", + "cid": 22440, + "name": "Compound_22440", + "mw": 157.21 + }, + { + "smiles": "CCCCC=C(CC)[N+](=O)[O-]", + "cid": 22441, + "name": "Compound_22441", + "mw": 157.21 + }, + { + "smiles": "CCCCCC(=CC)[N+](=O)[O-]", + "cid": 22442, + "name": "Compound_22442", + "mw": 157.21 + }, + { + "smiles": "CCCCCC=C(C)[N+](=O)[O-]", + "cid": 22443, + "name": "Compound_22443", + "mw": 157.21 + }, + { + "smiles": "CCCC(=CCC)[N+](=O)[O-]", + "cid": 22444, + "name": "Compound_22444", + "mw": 143.19 + }, + { + "smiles": "CCCCC(=CC)[N+](=O)[O-]", + "cid": 22445, + "name": "Compound_22445", + "mw": 143.19 + }, + { + "smiles": "CCCCC=C(C)[N+](=O)[O-]", + "cid": 22446, + "name": "Compound_22446", + "mw": 143.19 + }, + { + "smiles": "CCCC(=CC)[N+](=O)[O-]", + "cid": 22447, + "name": "Compound_22447", + "mw": 129.16 + }, + { + "smiles": "CCCC=C(C)[N+](=O)[O-]", + "cid": 22448, + "name": "Compound_22448", + "mw": 129.16 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC=CC=C1.[Br-]", + "cid": 22451, + "name": "Compound_22451", + "mw": 244.18 + }, + { + "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SCC", + "cid": 22452, + "name": "Compound_22452", + "mw": 328.35 + }, + { + "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 22453, + "name": "Compound_22453", + "mw": 287.19 + }, + { + "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=C(C=C2)Cl", + "cid": 22454, + "name": "Compound_22454", + "mw": 250.73 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C", + "cid": 22455, + "name": "Compound_22455", + "mw": 474.59 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.O.[Pb+2]", + "cid": 22456, + "name": "Compound_22456", + "mw": 379.33 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=NC=N2", + "cid": 22458, + "name": "Compound_22458", + "mw": 159.19 + }, + { + "smiles": "CN1C=NC=N1", + "cid": 22459, + "name": "Compound_22459", + "mw": 83.09 + }, + { + "smiles": "CCCCN1C=NC=N1", + "cid": 22460, + "name": "Compound_22460", + "mw": 125.17 + }, + { + "smiles": "CCCCCC1=CC(=C2[C@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O", + "cid": 22462, + "name": "Compound_22462", + "mw": 314.47 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)SSC3=CC4=C(C=C3)C=C(C=C4)O)C=C1O", + "cid": 22463, + "name": "Compound_22463", + "mw": 350.46 + }, + { + "smiles": "C#CCCC(=O)O", + "cid": 22464, + "name": "Compound_22464", + "mw": 98.1 + }, + { + "smiles": "C1CC[NH2+]CC1.[Cl-]", + "cid": 22465, + "name": "Compound_22465", + "mw": 121.61 + }, + { + "smiles": "CCCCCCOC(=O)Cl", + "cid": 22466, + "name": "Compound_22466", + "mw": 164.63 + }, + { + "smiles": "CC(C)COC(=O)NO", + "cid": 22467, + "name": "Compound_22467", + "mw": 133.15 + }, + { + "smiles": "CCCCC(=C)C", + "cid": 22468, + "name": "Compound_22468", + "mw": 98.19 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OC(=O)C", + "cid": 22469, + "name": "Compound_22469", + "mw": 281.31 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])O.[K+].[K+].[K+]", + "cid": 22470, + "name": "Compound_22470", + "mw": 320.42 + }, + { + "smiles": "C(C(=O)O)C(CC(=O)O)(CC(=O)O)O", + "cid": 22471, + "name": "Compound_22471", + "mw": 206.15 + }, + { + "smiles": "COC1=CC=CC=C1OS(=O)(=O)O", + "cid": 22473, + "name": "Compound_22473", + "mw": 204.2 + }, + { + "smiles": "C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.[K+]", + "cid": 22474, + "name": "Compound_22474", + "mw": 218.16 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]", + "cid": 22475, + "name": "Compound_22475", + "mw": 361.31 + }, + { + "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CCl)CCl", + "cid": 22477, + "name": "Compound_22477", + "mw": 261.15 + }, + { + "smiles": "CC(C)C(NC(=O)N)NC(=O)N", + "cid": 22478, + "name": "Compound_22478", + "mw": 174.2 + }, + { + "smiles": "C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]", + "cid": 22480, + "name": "Compound_22480", + "mw": 380.4 + }, + { + "smiles": "C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-].Br", + "cid": 22481, + "name": "Compound_22481", + "mw": 400.27 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.O.[Cl-]", + "cid": 22483, + "name": "Compound_22483", + "mw": 288.82 + }, + { + "smiles": "C[N+](C)(C)CCCC=C.[I-]", + "cid": 22485, + "name": "Compound_22485", + "mw": 255.14 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", + "cid": 22487, + "name": "Compound_22487", + "mw": 246.74 + }, + { + "smiles": "CC1=C2C=C3C(=CC2=CC=C1)C=CC4=CC=CC=C43", + "cid": 22488, + "name": "Compound_22488", + "mw": 242.32 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=CC=CC=C21", + "cid": 22489, + "name": "Compound_22489", 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"C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C(=O)N", + "cid": 22501, + "name": "Compound_22501", + "mw": 295.3 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.O", + "cid": 22502, + "name": "Compound_22502", + "mw": 588.73 + }, + { + "smiles": "COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 22503, + "name": "Compound_22503", + "mw": 211.47 + }, + { + "smiles": "C1(=C(C(C1(Cl)Cl)(Cl)Cl)Cl)Cl", + "cid": 22504, + "name": "Compound_22504", + "mw": 260.76 + }, + { + "smiles": "CN(C)N=NN(C)C", + "cid": 22505, + "name": "Compound_22505", + "mw": 116.17 + }, + { + "smiles": "CC1(CCCC(N1N=O)(C)C)C", + "cid": 22506, + "name": "Compound_22506", + "mw": 170.26 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CCCC2", + "cid": 22509, + "name": "Compound_22509", + "mw": 217.27 + }, + { + "smiles": "CC1(OCCO1)C(C)(C)C", + "cid": 22510, + "name": "Compound_22510", + "mw": 144.21 + }, + { + "smiles": "CCCCCC(C)C(=O)C", + "cid": 22511, + "name": "Compound_22511", + "mw": 142.24 + }, + { + "smiles": "CCCC(C)C(=O)CC", + "cid": 22512, + "name": "Compound_22512", + "mw": 128.21 + }, + { + "smiles": "C[N+]1(CCCC1)CCC(C2CCCCC2)(C3=CC=CC=C3)O.OS(=O)(=O)[O-]", + "cid": 22513, + "name": "Compound_22513", + "mw": 399.55 + }, + { + "smiles": "C1=CC(=C2C(=C1)NC(=N2)[S-])C(=O)[O-].[Na+].[Au+]", + "cid": 22515, + "name": "Compound_22515", + "mw": 412.16 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)[N+](C)(C)C.[I-]", + "cid": 22518, + "name": "Compound_22518", + "mw": 320.17 + }, + { + "smiles": "CC1CCCC(=O)NC1", + "cid": 22520, + "name": "Compound_22520", + "mw": 127.19 + }, + { + "smiles": "CC(=C)C1=CC=CC=C1.CC(=C)C1=CC=CC=C1", + "cid": 22521, + "name": "Compound_22521", + "mw": 236.36 + }, + { + "smiles": "CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl", + "cid": 22522, + "name": "Compound_22522", + "mw": 327.57 + }, + { + "smiles": "C1=CC2=C(C=CN2)C=C1[N+](=O)[O-]", + "cid": 22523, + "name": "Compound_22523", + "mw": 162.15 + }, + { + "smiles": "CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.[Cl-]", + "cid": 22525, + "name": "Compound_22525", + "mw": 417.98 + }, + { + "smiles": "CC[NH+](CC)CCCC(C)[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.[Cl-].[Cl-]", + "cid": 22527, + "name": "Compound_22527", + "mw": 472.89 + }, + { + "smiles": "C[NH+](C)CCOC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", + "cid": 22528, + "name": "Compound_22528", + "mw": 291.82 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", + "cid": 22529, + "name": "Compound_22529", + "mw": 841.07 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4", + "cid": 22530, + "name": "Compound_22530", + "mw": 276.38 + }, + { + "smiles": "CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C", + "cid": 22532, + "name": "Compound_22532", + "mw": 456.72 + }, + { + "smiles": "CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=NOC)C)C", + "cid": 22533, + "name": "Compound_22533", + "mw": 416.65 + }, + { + "smiles": "C[C@@H]1CC2=CC(=O)CCC2[C@@H]3C1[C@@H]4CC[C@@H](C4(CC3)C)OC(=O)C", + "cid": 22534, + "name": "Compound_22534", + "mw": 330.47 + }, + { + "smiles": "CC(C)C1=CC=CC2=CC=CC=C21", + "cid": 22535, + "name": "Compound_22535", + "mw": 170.25 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C(CO)NC(=O)C(Cl)Cl)[N+](=O)[O-]", + "cid": 22536, + "name": "Compound_22536", + "mw": 321.12 + }, + { + "smiles": "CCCCC(C)C[NH3+].[Cl-]", + "cid": 22537, + "name": "Compound_22537", + "mw": 151.68 + }, + { + "smiles": "CCCCC(C)CN", + "cid": 22538, + "name": "Compound_22538", + "mw": 115.22 + }, + { + "smiles": "CC1=CC=CC=C1OCCO", + "cid": 22539, + "name": "Compound_22539", + "mw": 152.19 + }, + { + "smiles": "B(CCN)(CCN)CCN", + "cid": 22540, + "name": "Compound_22540", + "mw": 143.04 + }, + { + "smiles": "CC(C)(C)OC(C)(C)C", + "cid": 22541, + "name": "Compound_22541", + "mw": 130.23 + }, + { + "smiles": "COCCOP(=O)(OCCOC)OCCOC", + "cid": 22542, + "name": "Compound_22542", + "mw": 272.23 + }, + { + "smiles": "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3.Cl", + "cid": 22543, + "name": "Compound_22543", + "mw": 389.84 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)C", + "cid": 22544, + "name": "Compound_22544", + "mw": 196.68 + }, + { + "smiles": "CCCCCCCCC(C)CCCCCC", + "cid": 22545, + "name": "Compound_22545", + "mw": 226.45 + }, + { + "smiles": "C1CCC(CC1)CCCCC2CCCCC2", + "cid": 22546, + "name": "Compound_22546", + "mw": 222.42 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC#C", + "cid": 22547, + "name": "Compound_22547", + "mw": 210.25 + }, + { + "smiles": "CC(C)C(C)(C1=C(C=C(C=C1)OC)OC)O", + "cid": 22548, + "name": "Compound_22548", + "mw": 224.3 + }, + { + "smiles": "CC(CCC=C(C)C)NC.Cl", + "cid": 22549, + "name": "Compound_22549", + "mw": 177.72 + }, + { + "smiles": "C[NH+]1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 22550, + "name": "Compound_22550", + "mw": 371.91 + }, + { + "smiles": "CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3", + "cid": 22551, + "name": "Compound_22551", + "mw": 335.45 + }, + { + "smiles": "C1CCOC2=CC=CC=C2C1", + "cid": 22552, + "name": "Compound_22552", + "mw": 148.2 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", + "cid": 22553, + "name": "Compound_22553", + "mw": 201.7 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)OCC(=O)O", + "cid": 22554, + "name": "Compound_22554", + "mw": 340.16 + }, + { + "smiles": "CCOC(C(=O)C1=CC=CC=C1)OCC", + "cid": 22555, + "name": "Compound_22555", + "mw": 208.26 + }, + { + "smiles": "CCCCCCCCCCC(=O)C", + "cid": 22556, + "name": "Compound_22556", + "mw": 184.32 + }, + { + "smiles": "C1CCC(CC1)NC(=NC2CCCCC2)[NH2+]CC3=CC=CC=C3.[Cl-]", + "cid": 22557, + "name": "Compound_22557", + "mw": 349.95 + }, + { + "smiles": "C1CCC(CC1)NC(=NCC2=CC=CC=C2)NC3CCCCC3", + "cid": 22558, + "name": "Compound_22558", + "mw": 313.49 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 22559, + "name": "Compound_22559", + "mw": 364.36 + }, + { + "smiles": "CCCC=C(CC)[N+](=O)[O-]", + "cid": 22560, + "name": "Compound_22560", + "mw": 143.19 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4C(=O)CCC2[C@@H]1CC5=C3C(=C(C=C5)OC)O4", + "cid": 22562, + "name": "Compound_22562", + "mw": 299.37 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)N)Cl", + "cid": 22563, + "name": "Compound_22563", + "mw": 187.63 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C.Cl", + "cid": 22564, + "name": "Compound_22564", + "mw": 332.88 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C", + "cid": 22565, + "name": "Compound_22565", + "mw": 296.41 + }, + { + "smiles": "CCCCC1CC12CC2", + "cid": 22566, + "name": "Compound_22566", + "mw": 124.23 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Nd+3]", + "cid": 22567, + "name": "Compound_22567", + "mw": 321.37 + }, + { + "smiles": "CC(=O)OCCOC1=CC=CC=C1", + "cid": 22568, + "name": "Compound_22568", + "mw": 180.2 + }, + { + "smiles": "C1CNCC2=CC=CC=C2C3=CC=CC=C31", + "cid": 22569, + "name": "Compound_22569", + "mw": 209.29 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)C2=CC=CC=C2)C", + "cid": 22570, + "name": "Compound_22570", + "mw": 210.32 + }, + { + "smiles": "CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N", + "cid": 22571, + "name": "Compound_22571", + "mw": 361.49 + }, + { + "smiles": "CC(=O)OC(C)(C)C=CC(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O", + "cid": 22572, + "name": "Compound_22572", + "mw": 558.71 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)O)N)S(=O)(=O)O", + "cid": 22573, + "name": "Compound_22573", + "mw": 233.2 + }, + { + "smiles": "C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)N", + "cid": 22574, + "name": "Compound_22574", + "mw": 233.2 + }, + { + "smiles": "CC[C@@H]1CN2CCC3=C(C2C[C@@H]1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC", + "cid": 22575, + "name": "Compound_22575", + "mw": 398.5 + }, 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246.14 + }, + { + "smiles": "C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O", + "cid": 22584, + "name": "Compound_22584", + "mw": 240.67 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC2=CC=C(C=C2)O)N", + "cid": 22586, + "name": "Compound_22586", + "mw": 214.27 + }, + { + "smiles": "CCCCCCCCCCCCO[Si](C)(C)C", + "cid": 22587, + "name": "Compound_22587", + "mw": 258.52 + }, + { + "smiles": "CCCCCCCCCCCCCCCCO[Si](C)(C)C", + "cid": 22588, + "name": "Compound_22588", + "mw": 314.63 + }, + { + "smiles": "CCCCCCCCCCCCCCOC(=O)CC", + "cid": 22589, + "name": "Compound_22589", + "mw": 270.46 + }, + { + "smiles": "CCCCC(=O)NC", + "cid": 22591, + "name": "Compound_22591", + "mw": 115.18 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 22592, + "name": "Compound_22592", + "mw": 760.58 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O", 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"C1=C(OC(=C1)[N+](=O)[O-])C=NO", + "cid": 22601, + "name": "Compound_22601", + "mw": 156.1 + }, + { + "smiles": "CN(C)CCCNC1=C2C=C(C=CC2=NC3=CC=CC=C31)[N+](=O)[O-]", + "cid": 22602, + "name": "Compound_22602", + "mw": 324.38 + }, + { + "smiles": "C[NH+](C)CCC[NH2+]C1=C2C=C(C=CC2=NC3=CC=CC=C31)[N+](=O)[O-].[Cl-].[Cl-]", + "cid": 22603, + "name": "Compound_22603", + "mw": 397.31 + }, + { + "smiles": "CN(C)CCCNC1=C2C=CC(=CC2=NC3=CC=CC=C31)[N+](=O)[O-]", + "cid": 22604, + "name": "Compound_22604", + "mw": 324.38 + }, + { + "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=CC=C2)C(F)(F)F", + "cid": 22606, + "name": "Compound_22606", + "mw": 353.3 + }, + { + "smiles": "COC1=CC(=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)OCC(=O)O", + "cid": 22607, + "name": "Compound_22607", + "mw": 370.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O", + "cid": 22608, + "name": "Compound_22608", + "mw": 305.72 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O)Cl", + "cid": 22609, + "name": "Compound_22609", + "mw": 340.16 + }, + { + "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)Cl", + "cid": 22610, + "name": "Compound_22610", + "mw": 319.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Cl)Cl)[N+](=O)[O-]", + "cid": 22611, + "name": "Compound_22611", + "mw": 242.06 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCN)Cl", + "cid": 22612, + "name": "Compound_22612", + "mw": 184.67 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 22613, + "name": "Compound_22613", + "mw": 233.65 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C(=O)OC2=CC=CC=C2)O", + "cid": 22614, + "name": "Compound_22614", + "mw": 242.27 + }, + { + "smiles": "CC1(CCO1)C", + "cid": 22615, + "name": "Compound_22615", + "mw": 86.13 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC34C2CC[C@]5([C@]3(O4)CC[C@@H]5C6=CC(=O)OC6)C)O", + "cid": 22616, + "name": "Compound_22616", + "mw": 372.51 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O", + "cid": 22617, + "name": "Compound_22617", + "mw": 552.66 + }, + { + "smiles": "CC(=CC(=O)O)CCC=C(C)C(=O)O", + "cid": 22618, + "name": "Compound_22618", + "mw": 198.22 + }, + { + "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(C)C", + "cid": 22619, + "name": "Compound_22619", + "mw": 234.39 + }, + { + "smiles": "C[N+](C)(C)CCCC(=O)O.[Cl-]", + "cid": 22620, + "name": "Compound_22620", + "mw": 181.66 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N(C)C.[I-]", + "cid": 22621, + "name": "Compound_22621", + "mw": 378.25 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)O", + "cid": 22623, + "name": "Compound_22623", + "mw": 302.34 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O", + "cid": 22624, + "name": "Compound_22624", + "mw": 584.66 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC=C(C=C4)O", + "cid": 22625, + "name": "Compound_22625", + "mw": 352.4 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 22626, + "name": "Compound_22626", + "mw": 268.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br", + "cid": 22628, + "name": "Compound_22628", + "mw": 382.19 + }, + { + "smiles": "CCCCCCOC(=O)C1=CC=CC=C1O", + "cid": 22629, + "name": "Compound_22629", + "mw": 222.28 + }, + { + "smiles": "CC1=CC2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC", + "cid": 22630, + "name": "Compound_22630", + "mw": 299.76 + }, + { + "smiles": "C1(C(C1(Cl)Cl)(Cl)Cl)Cl", + "cid": 22631, + "name": "Compound_22631", + "mw": 214.31 + }, + { + "smiles": "CNC(=O)N(C1=CC=CC=C1)O", + "cid": 22632, + "name": "Compound_22632", + "mw": 166.18 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N", + "cid": 22633, + "name": "Compound_22633", + "mw": 356.81 + }, + { + "smiles": "C1=CC=C(C(=O)C=C1)N", + "cid": 22634, + "name": "Compound_22634", + "mw": 121.14 + }, + { + "smiles": "CCN(CC)C1=CC(=C(C=C1C)N=O)O", + "cid": 22637, + "name": "Compound_22637", + "mw": 208.26 + }, + { + "smiles": "CC1=CC(=C(C=C1N(C)C)O)N=O", + "cid": 22638, + "name": "Compound_22638", + "mw": 180.21 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)NC", + "cid": 22639, + "name": "Compound_22639", + "mw": 137.18 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)O)NC(=O)C2=CC=C(C=C2)N", + "cid": 22640, + "name": "Compound_22640", + "mw": 286.29 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCOC(=O)C", + "cid": 22641, + "name": "Compound_22641", + "mw": 328.33 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)O)[As]=O", + "cid": 22642, + "name": "Compound_22642", + "mw": 254.12 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C[NH2+]1)OC)OC.[Cl-]", + "cid": 22643, + "name": "Compound_22643", + "mw": 243.73 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2CN1)OC)OC", + "cid": 22644, + "name": "Compound_22644", + "mw": 207.27 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC.[Cl-]", + "cid": 22645, + "name": "Compound_22645", + "mw": 257.76 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C)OC)OC", + "cid": 22646, + "name": "Compound_22646", + "mw": 221.3 + }, + { + "smiles": "CC1(C2=CC=CC=C2NC3=CC=CC=C31)C", + "cid": 22647, + "name": "Compound_22647", + "mw": 209.29 + }, + { + "smiles": "COC1=CC=CC=C1NC(=NC2=CC=CC=C2OC)N", + "cid": 22648, + "name": "Compound_22648", + "mw": 271.32 + }, + { + "smiles": "C1=CC=C(C=C1)N(C(=O)N)N=O", + "cid": 22649, + "name": "Compound_22649", + "mw": 165.15 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 22650, + "name": "Compound_22650", + "mw": 269.3 + }, + { + "smiles": "CC1=[NH+]CCC2=CC(=C(C=C12)OC)OC.[Cl-]", + "cid": 22651, + "name": "Compound_22651", + "mw": 241.72 + }, + { + "smiles": "CC1=NCCC2=CC(=C(C=C12)OC)OC", + "cid": 22652, + "name": "Compound_22652", + "mw": 205.26 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C2=[NH+]CCC3=CC4=C(C=C32)OCO4.[Cl-]", + "cid": 22653, + "name": "Compound_22653", + "mw": 377.82 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C2=NCCC3=CC4=C(C=C32)OCO4", + "cid": 22654, + "name": "Compound_22654", + "mw": 341.36 + }, + { + "smiles": "C1C=CCC2C1C(=O)C=CC2=O", + "cid": 22655, + "name": "Compound_22655", + "mw": 162.19 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCO)CC2=CC=CC=C2.[Cl-]", + "cid": 22656, + "name": "Compound_22656", + "mw": 277.79 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCO)CC2=CC=CC=C2", + "cid": 22657, + "name": "Compound_22657", + "mw": 241.33 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)[N+](=O)[O-])N", + "cid": 22658, + "name": "Compound_22658", + "mw": 214.22 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-]", + "cid": 22659, + "name": "Compound_22659", + "mw": 398.98 + }, + { + "smiles": "CCOC1=C(C=C2C[NH2+]CCC2=C1)OC.[Cl-]", + "cid": 22661, + "name": "Compound_22661", + "mw": 243.73 + }, + { + "smiles": "CCOC1=C(C=C2CNCCC2=C1)OC", + "cid": 22662, + "name": "Compound_22662", + "mw": 207.27 + }, + { + "smiles": "CC[NH2+]C(CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 22663, + "name": "Compound_22663", + "mw": 321.85 + }, + { + "smiles": "CCNC(CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 22664, + "name": "Compound_22664", + "mw": 285.39 + }, + { + "smiles": "CC[NH2+]CC.[Br-]", + "cid": 22665, + "name": "Compound_22665", + "mw": 154.05 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C[NH+]1C)OC)OC.[Cl-]", + "cid": 22666, + "name": "Compound_22666", + "mw": 257.76 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2CN1C)OC)OC", + "cid": 22667, + "name": "Compound_22667", + "mw": 221.3 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1)OC)OC)C.[Cl-]", + "cid": 22668, + "name": "Compound_22668", + "mw": 257.76 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C[N+]1(C)C)OC)OC.[Cl-]", + "cid": 22670, + "name": "Compound_22670", + "mw": 271.79 + }, + { + "smiles": "CCCCC[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", + "cid": 22672, + "name": "Compound_22672", + "mw": 299.84 + }, + { + "smiles": "CCCCCN1CCC2=CC(=C(C=C2C1)OC)OC", + "cid": 22673, + "name": "Compound_22673", + "mw": 263.38 + }, + { + "smiles": "CC[NH+](CC)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 22674, + "name": "Compound_22674", + "mw": 303.83 + }, + { + "smiles": "CCN(CC)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 22675, + "name": "Compound_22675", + "mw": 267.37 + }, + { + "smiles": "CN(C)CC1=C(C=CC(=C1)C(=O)OC)O", + "cid": 22676, + "name": "Compound_22676", + "mw": 209.24 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=C(C=C1)O)CN(C)C", + "cid": 22677, + "name": "Compound_22677", + "mw": 251.33 + }, + { + "smiles": "C1CCC(CC1)CCOC(=O)CCl", + "cid": 22678, + "name": "Compound_22678", + "mw": 204.7 + }, + { + "smiles": "CC(C1=CC=CC=C1)NCCNC(C)C2=CC=CC=C2", + "cid": 22679, + "name": "Compound_22679", + "mw": 268.4 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)O", + "cid": 22680, + "name": "Compound_22680", + "mw": 183.12 + }, + { + "smiles": "CN(C(=O)N)N=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 22681, + "name": "Compound_22681", + "mw": 212.16 + }, + { + "smiles": "CC(C)(C#N)NC1CCCCC1", + "cid": 22682, + "name": "Compound_22682", + "mw": 166.27 + }, + { + "smiles": "C1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 22683, + "name": "Compound_22683", + "mw": 315.84 + }, + { + "smiles": "C1CCN(CC1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 22684, + "name": "Compound_22684", + "mw": 279.38 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CN=CC=C2", + "cid": 22685, + "name": "Compound_22685", + "mw": 291.33 + }, + { + "smiles": "CCCNC=O", + "cid": 22686, + "name": "Compound_22686", + "mw": 87.12 + }, + { + "smiles": "CCCN(CCC)C=O", + "cid": 22687, + "name": "Compound_22687", + "mw": 129.2 + }, + { + "smiles": "CCCCCC(=O)OCCBr", + "cid": 22688, + "name": "Compound_22688", + "mw": 223.11 + }, + { + "smiles": "CC(=O)O.C1=CC(=CC=C1N)[Hg]", + "cid": 22689, + "name": "Compound_22689", + "mw": 352.76 + }, + { + "smiles": "C1=CC(=CC=C1N)[Hg]", + "cid": 22690, + "name": "Compound_22690", + "mw": 292.71 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)Cl", + "cid": 22691, + "name": "Compound_22691", + "mw": 172.57 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C(C)O", + "cid": 22692, + "name": "Compound_22692", + "mw": 258.4 + }, + { + "smiles": "CCC1(COC2(CCCCC2)OC1)[N+](=O)[O-]", + "cid": 22693, + "name": "Compound_22693", + "mw": 229.28 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(=C1C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 22694, + "name": "Compound_22694", + "mw": 392.54 + }, + { + "smiles": "CCCCOC(C(OCCCC)OCCCC)OCCCC", + "cid": 22695, + "name": "Compound_22695", + "mw": 318.5 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl", + "cid": 22696, + "name": "Compound_22696", + "mw": 271.44 + }, + { + "smiles": "CCC(=O)C1=CC=C(C=C1)Cl", + "cid": 22697, + "name": "Compound_22697", + "mw": 168.62 + }, + { + "smiles": "CCC(CC)(C#C)O", + "cid": 22698, + "name": "Compound_22698", + "mw": 112.17 + }, + { 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458.86 + }, + { + "smiles": "CCN(CC)CCCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC", + "cid": 22709, + "name": "Compound_22709", + "mw": 385.94 + }, + { + "smiles": "C1=CC(=C(C=C1C=O)Cl)Cl", + "cid": 22710, + "name": "Compound_22710", + "mw": 175.01 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=NO)C1=CC=C(C=C1)Cl", + "cid": 22711, + "name": "Compound_22711", + "mw": 394.04 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CCCl.[Cl-]", + "cid": 22712, + "name": "Compound_22712", + "mw": 206.12 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCCl", + "cid": 22713, + "name": "Compound_22713", + "mw": 169.65 + }, + { + "smiles": "CCNC(=O)OCC(COC1=CC=CC=C1C)O", + "cid": 22714, + "name": "Compound_22714", + "mw": 253.3 + }, + { + "smiles": "C#CC1(CCCCC1)OC(C(Cl)(Cl)Cl)O", + "cid": 22715, + "name": "Compound_22715", + "mw": 271.57 + }, + { + "smiles": "C(=NC(=O)N)NC(=O)N", + "cid": 22716, + "name": "Compound_22716", + "mw": 130.11 + }, + { + "smiles": "CC(C)(C#C)OC(=O)NC1=CC=CC=C1", + "cid": 22717, + "name": "Compound_22717", + "mw": 203.24 + }, + { + "smiles": "CCCCCCC1(OCCC(O1)C)C", + "cid": 22718, + "name": "Compound_22718", + "mw": 200.32 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl", + "cid": 22719, + "name": "Compound_22719", + "mw": 420.06 + }, + { + "smiles": "CCOCCCN", + "cid": 22720, + "name": "Compound_22720", + "mw": 103.17 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)N)N", + "cid": 22721, + "name": "Compound_22721", + "mw": 167.17 + }, + { + "smiles": "CC(=O)NC1=CC2=C(CC3=CC=CC=C32)C=C1", + "cid": 22722, + "name": "Compound_22722", + "mw": 223.28 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[I+]C2=CC=CC=C2", + "cid": 22723, + "name": "Compound_22723", + "mw": 452.31 + }, + { + "smiles": "CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C.[Br-]", + "cid": 22724, + "name": "Compound_22724", + "mw": 389.07 + }, + { + "smiles": "C1=CC=C(C(=C1)N[NH3+])[N+](=O)[O-].[Cl-]", + "cid": 22726, + "name": "Compound_22726", + "mw": 189.6 + }, + { + "smiles": "CC1CCC(CC1)Br", + "cid": 22727, + "name": "Compound_22727", + "mw": 177.08 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)N)N", + "cid": 22729, + "name": "Compound_22729", + "mw": 169.19 + }, + { + "smiles": "C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CS4.[Cl-]", + "cid": 22730, + "name": "Compound_22730", + "mw": 272.81 + }, + { + "smiles": "CCOC(=O)N(CCCl)N=O", + "cid": 22732, + "name": "Compound_22732", + "mw": 180.59 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)(CC3=CC=CC=N3)O", + "cid": 22733, + "name": "Compound_22733", + "mw": 240.26 + }, + { + "smiles": "CCC(CC)CCC(=O)O", + "cid": 22734, + "name": "Compound_22734", + "mw": 144.21 + }, + { + "smiles": "CN1C2=C(N=C1NN=CC3=CC=CC=C3Cl)N(C(=O)N(C2=O)C)C", + "cid": 22735, + "name": "Compound_22735", + "mw": 346.78 + }, + { + "smiles": "CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)O", + "cid": 22736, + "name": "Compound_22736", + "mw": 316.36 + }, + { + "smiles": "CCCC1(OCC(O1)C)C", + "cid": 22737, + "name": "Compound_22737", + "mw": 144.21 + }, + { + "smiles": "CCC(=O)O[C@H]1CCC2C1(CCC3C2CC[C@@H]4C3(CCCC4)C)C", + "cid": 22738, + "name": "Compound_22738", + "mw": 332.53 + }, + { + "smiles": "CC1(SCCS1)C2=CC=C(C=C2)Cl", + "cid": 22739, + "name": "Compound_22739", + "mw": 230.79 + }, + { + "smiles": "C=CCOC(=O)CSCC(=O)OCC=C", + "cid": 22740, + "name": "Compound_22740", + "mw": 230.28 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCC(=O)O", + "cid": 22741, + "name": "Compound_22741", + "mw": 180.2 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1C.[Cl-]", + "cid": 22742, + "name": "Compound_22742", + "mw": 256.78 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", + "cid": 22743, + "name": "Compound_22743", + "mw": 281.36 + }, + { + "smiles": "C[N+](C)(C)CCCSC1=NCC[NH2+]1.[Br-].[Br-]", + "cid": 22744, + "name": "Compound_22744", + "mw": 363.16 + }, + { + "smiles": "CCC(=O)OC1CCC2C1(CCC3C2[C@@H](CC4=CC(=O)CCC34C)C)C", + "cid": 22746, + "name": "Compound_22746", + "mw": 358.52 + }, + { + "smiles": "C(C(=O)C(=O)CBr)Br", + "cid": 22747, + "name": "Compound_22747", + "mw": 243.88 + }, + { + "smiles": "C[C@H]([C@@H](C)OC(=O)CI)OC(=O)CI", + "cid": 22748, + "name": "Compound_22748", + "mw": 425.99 + }, + { + "smiles": "CC(C)CC(C)CO", + "cid": 22749, + "name": "Compound_22749", + "mw": 116.2 + }, + { + "smiles": "C1C(C2=CC=CC3=C2C1=CC=C3)O", + "cid": 22750, + "name": "Compound_22750", + "mw": 170.21 + }, + { + "smiles": "CC1=C2C(=CNC2=C(C=C1)C)CC(=O)O", + "cid": 22751, + "name": "Compound_22751", + "mw": 203.24 + }, + { + "smiles": "CCOC(=O)NC1=NC2=CC=CC=C2N1", + "cid": 22752, + "name": "Compound_22752", + "mw": 205.22 + }, + { + "smiles": "C1=CC(=CC(=C1)[As](Cl)Cl)[N+](=O)[O-]", + "cid": 22753, + "name": "Compound_22753", + "mw": 267.93 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl", + "cid": 22754, + "name": "Compound_22754", + "mw": 215.59 + }, + { + "smiles": "CC[N+](C)(CC)CC[N+]1(CC2=CC=CC=C2C1)C.[I-].[I-]", + "cid": 22755, + "name": "Compound_22755", + "mw": 502.22 + }, + { + "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CC=CCC3C2)C.[I-].[I-]", + "cid": 22757, + "name": "Compound_22757", + "mw": 534.26 + }, + { + "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CCCCC3=C2)C.[I-].[I-]", + "cid": 22759, + "name": "Compound_22759", + "mw": 534.26 + }, + { + "smiles": "C[N+](CCCl)(CCCl)CCCl.[Cl-]", + "cid": 22761, + "name": "Compound_22761", + "mw": 255.02 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O", + "cid": 22763, + "name": "Compound_22763", + "mw": 291.33 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 22764, + "name": "Compound_22764", + "mw": 244.21 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)N=NC2=C(C=CC(=C2)C)C", + "cid": 22765, + "name": "Compound_22765", + "mw": 238.33 + }, + { + "smiles": "CCCCCCC1=CN=CC=C1", + "cid": 22766, + "name": "Compound_22766", + "mw": 163.26 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH2+]C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 22767, + "name": "Compound_22767", + "mw": 351.88 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 22768, + "name": "Compound_22768", + "mw": 315.42 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C1C)C(=O)C)C", + "cid": 22769, + "name": "Compound_22769", + "mw": 209.24 + }, + { + "smiles": "COC1=C(C=C(C=C1)N)OC", + "cid": 22770, + "name": "Compound_22770", + "mw": 153.18 + }, + { + "smiles": "C1CSC(S1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 22771, + "name": "Compound_22771", + "mw": 258.41 + }, + { + "smiles": "C(SC#N)SC#N", + "cid": 22772, + "name": "Compound_22772", + "mw": 130.2 + }, + { + "smiles": "C1=CC(=C(C=C1N)O)[As](=O)(O)O", + "cid": 22773, + "name": "Compound_22773", + "mw": 233.05 + }, + { + "smiles": "CCCCC[N+]1=CC2=CC(=C(C=C2CC1)O)O.[Cl-]", + "cid": 22774, + "name": "Compound_22774", + "mw": 269.77 + }, + { + "smiles": "COC1=CC=CC=C1N=NC2=CC=CC=C2", + "cid": 22776, + "name": "Compound_22776", + "mw": 212.25 + }, + { + "smiles": "COC1=CC=CC(=C1)N=NC2=CC(=CC=C2)OC", + "cid": 22777, + "name": "Compound_22777", + "mw": 242.28 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22787, + "name": "Compound_22787", + "mw": 195.24 + }, + { + "smiles": "CC1(SCCCS1)C2=CC=CC=C2", + "cid": 22788, + "name": "Compound_22788", + "mw": 210.37 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)Br)Cl", + "cid": 22789, + "name": "Compound_22789", + "mw": 321.6 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH2+]CCC2=CC=CC=C2.[Cl-]", + "cid": 22790, + "name": "Compound_22790", + "mw": 261.8 + }, + { + "smiles": "C1=CC=C(C=C1)CCNCCC2=CC=CC=C2", + "cid": 22791, + "name": "Compound_22791", + "mw": 225.33 + }, + { + "smiles": "C1CCC(CC1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O", + "cid": 22792, + "name": "Compound_22792", + "mw": 500.11 + }, + { + "smiles": "C1=CNC(=O)C(=C1)[N+](=O)[O-]", + "cid": 22793, + "name": "Compound_22793", + "mw": 140.1 + }, + { + "smiles": "C1=CC(=CC(=C1)[As]=O)[N+](=O)[O-]", + "cid": 22794, + "name": "Compound_22794", + "mw": 213.02 + }, + { + "smiles": "CCS(=O)(=O)C1=CC=C(C=C1)N", + "cid": 22795, + "name": "Compound_22795", + "mw": 185.25 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)[NH3+])C.[Cl-]", + "cid": 22796, + "name": "Compound_22796", + "mw": 171.67 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=CN=NC3=CC=CC=C32", + "cid": 22797, + "name": "Compound_22797", + "mw": 232.29 + }, + { + "smiles": "CC[N+](C)(CC)CC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", + "cid": 22798, + "name": "Compound_22798", + "mw": 640.0 + }, + { + "smiles": "C(CCCl)COCCCCCl", + "cid": 22800, + "name": "Compound_22800", + "mw": 199.12 + }, + { + "smiles": "CCOC(=O)C(CCOC)C(=O)OCC", + "cid": 22801, + "name": "Compound_22801", + "mw": 218.25 + }, + { + "smiles": "C1CCN(C1)C2CCC3CCCC2C3=O", + "cid": 22802, + "name": "Compound_22802", + "mw": 207.32 + }, + { + "smiles": "CCCCCCCCN(CCCCCCCC)N=O", + "cid": 22803, + "name": "Compound_22803", + "mw": 270.46 + }, + { + "smiles": "CC(=O)O.CN1C2=C(N=CC(=O)[N-]2)N(C1=O)C.[Hg+]", + "cid": 22804, + "name": "Compound_22804", + "mw": 439.8 + }, + { + "smiles": "CN1C2=C(N=CC(=O)N2)N(C1=O)C", + "cid": 22805, + "name": 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"Compound_22817", + "mw": 181.24 + }, + { + "smiles": "C1C2=C(C=C(C=C2)N)C3=CC=CC=C31", + "cid": 22818, + "name": "Compound_22818", + "mw": 181.24 + }, + { + "smiles": "C1CC2=CC=CC=C2C1O", + "cid": 22819, + "name": "Compound_22819", + "mw": 134.18 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)O)Cl", + "cid": 22823, + "name": "Compound_22823", + "mw": 212.46 + }, + { + "smiles": "CCN(CC)C1=CC(=C(C=C1)N=O)O", + "cid": 22825, + "name": "Compound_22825", + "mw": 194.23 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]", + "cid": 22827, + "name": "Compound_22827", + "mw": 704.69 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)O)S(=O)(=O)O)O)C)C", + "cid": 22828, + "name": "Compound_22828", + "mw": 660.73 + }, + { + "smiles": "CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC", + "cid": 22829, + "name": "Compound_22829", + "mw": 386.36 + 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"smiles": "C[C@H]1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC", + "cid": 23039, + "name": "Compound_23039", + "mw": 348.4 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)O.[I-]", + "cid": 23040, + "name": "Compound_23040", + "mw": 279.12 + }, + { + "smiles": "C[Se]C1=CC=CC=C1C(=O)O", + "cid": 23042, + "name": "Compound_23042", + "mw": 215.11 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)O)C(=O)OC", + "cid": 23043, + "name": "Compound_23043", + "mw": 208.26 + }, + { + "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)Cl", + "cid": 23044, + "name": "Compound_23044", + "mw": 354.19 + }, + { + "smiles": "CN(C)CCNCC1=NC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 23045, + "name": "Compound_23045", + "mw": 345.9 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC", + "cid": 23046, + "name": "Compound_23046", + "mw": 262.27 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)C", + "cid": 23047, + "name": "Compound_23047", + "mw": 278.27 + }, + { + "smiles": "CCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 23048, + "name": "Compound_23048", + "mw": 335.49 + }, + { + "smiles": "CC12CCC(CC1)(CC2)OC", + "cid": 23049, + "name": "Compound_23049", + "mw": 154.25 + }, + { + "smiles": "CCCCN(C(=O)OCC)N=O", + "cid": 23050, + "name": "Compound_23050", + "mw": 174.2 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC2=CC=C(C=C2)Cl)NCC", + "cid": 23051, + "name": "Compound_23051", + "mw": 309.83 + }, + { + "smiles": "C1C[Hg]CCO1", + "cid": 23052, + "name": "Compound_23052", + "mw": 272.7 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)C#N", + "cid": 23053, + "name": "Compound_23053", + "mw": 151.6 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=CC5=CC=CC5=CC(=C43)C=C2", + "cid": 23054, + "name": "Compound_23054", + "mw": 252.32 + }, + { + "smiles": "C1CN1CC(=O)NCCCCCCCNC(=O)CN2CC2", + "cid": 23055, + "name": "Compound_23055", + "mw": 296.42 + }, + { + "smiles": "C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 23056, + "name": "Compound_23056", + "mw": 337.42 + }, + { + "smiles": "COC1CCCCO1", + "cid": 23057, + "name": "Compound_23057", + "mw": 116.16 + }, + { + "smiles": "C[N+](C)(C)CCC1=C(NC2=CC=CC=C21)OC.[I-]", + "cid": 23058, + "name": "Compound_23058", + "mw": 360.24 + }, + { + "smiles": "C[As](=O)([O-])[O-].C[As](=O)([O-])[O-].C[As](=O)([O-])[O-].[Fe].[Fe+3].[Fe+3]", + "cid": 23060, + "name": "Compound_23060", + "mw": 581.4 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=C(C=C2)Cl)NCC", + "cid": 23061, + "name": "Compound_23061", + "mw": 293.76 + }, + { + "smiles": "C1=CC=C2C(=CC=C(C2=C1)CCl)CCl", + "cid": 23062, + "name": "Compound_23062", + "mw": 225.12 + }, + { + "smiles": "C1=CC2=C(C(=C1)Br)N=C(N2)C(F)(F)F", + "cid": 23063, + "name": "Compound_23063", + "mw": 265.03 + }, + { + "smiles": "C1CCC(CC1)NCC(C2=CC=CC=C2)O", + "cid": 23064, + "name": "Compound_23064", + "mw": 219.33 + }, + { + "smiles": "C1=CC(=C(C=C1N=C=S)Cl)Cl", + "cid": 23065, + "name": "Compound_23065", + "mw": 204.08 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CNCCNC[C@@]4(CCC[C@]5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C", + "cid": 23066, + "name": "Compound_23066", + "mw": 947.38 + }, + { + "smiles": "C1=CC(=C[N+](=C1)[O-])O", + "cid": 23069, + "name": "Compound_23069", + "mw": 111.1 + }, + { + "smiles": "C1=CC(=C(N=C1)Br)O", + "cid": 23070, + "name": "Compound_23070", + "mw": 174.0 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", + "cid": 23071, + "name": "Compound_23071", + "mw": 335.49 + }, + { + "smiles": "CC1CC2CC(CC(C1)N2C)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 23072, + "name": "Compound_23072", + "mw": 335.49 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", + "cid": 23073, + "name": "Compound_23073", + "mw": 335.49 + }, + { + "smiles": "CCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4C", + "cid": 23074, + "name": "Compound_23074", + "mw": 349.52 + }, + { + "smiles": "CCCN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4C", + "cid": 23075, + "name": "Compound_23075", + "mw": 363.55 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4CC=C", + "cid": 23076, + "name": "Compound_23076", + "mw": 361.53 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4CCC5=CC=CC=C5", + "cid": 23077, + "name": "Compound_23077", + "mw": 425.62 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4C", + "cid": 23078, + "name": "Compound_23078", + "mw": 377.57 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCCC(C3)N4", + "cid": 23079, + "name": "Compound_23079", + "mw": 321.46 + }, + { + "smiles": "CC(CN1C2CCCC1CCC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 23080, + "name": "Compound_23080", + "mw": 393.53 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", + "cid": 23081, + "name": "Compound_23081", + "mw": 385.55 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)(C(=O)OCCN3C4CCCC3CCC4)O", + "cid": 23082, + "name": "Compound_23082", + "mw": 393.53 + }, + { + "smiles": "C1CC2CCCC(C1)N2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)O", + "cid": 23083, + "name": "Compound_23083", + "mw": 413.95 + }, + { + "smiles": "C1CC2CC(CC(C1)N2CCC3=CC=CC=C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O", + "cid": 23084, + "name": "Compound_23084", + "mw": 455.6 + }, + { + "smiles": "CN1C2CCCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 23086, + "name": "Compound_23086", + "mw": 355.91 + }, + { + "smiles": "CCCCOC(=O)C(=C)C#N", + "cid": 23087, + "name": "Compound_23087", + "mw": 153.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CCl)Cl", + "cid": 23088, + "name": "Compound_23088", + "mw": 173.04 + }, + { + "smiles": "CCCCSCCOC=C", + "cid": 23089, + "name": "Compound_23089", + "mw": 160.28 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Br", + "cid": 23090, + "name": "Compound_23090", + "mw": 310.03 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)[N+](=O)[O-]", + "cid": 23091, + "name": "Compound_23091", + "mw": 310.03 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 23092, + "name": "Compound_23092", + "mw": 276.13 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)[N+](=O)[O-])N=C(N2)C(F)(F)F", + "cid": 23094, + "name": "Compound_23094", + "mw": 300.02 + }, + { + "smiles": "C1=C2C(=C(C(=C1[N+](=O)[O-])Cl)Cl)N=C(N2)C(F)(F)F", + "cid": 23095, + "name": "Compound_23095", + "mw": 300.02 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)[N+](=O)[O-])Cl)N=C(N2)C(F)(F)F", + "cid": 23096, + "name": "Compound_23096", + "mw": 300.02 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)Br", + "cid": 23097, + "name": "Compound_23097", + "mw": 343.93 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)N=O", + "cid": 23098, + "name": "Compound_23098", + "mw": 157.17 + }, + { + "smiles": "C1CN1C(=O)NCCCCNC(=O)N2CC2", + "cid": 23100, + "name": "Compound_23100", + "mw": 226.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=C3S(=O)O)O", + "cid": 23101, + "name": "Compound_23101", + "mw": 312.35 + }, + { + "smiles": "CCC1=NN(C2=C1CCN(C2=O)C3=CC=CC=C3)C4=CC=C(C=C4)F", + "cid": 23102, + "name": "Compound_23102", + "mw": 335.38 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCC=C", + "cid": 23103, + "name": "Compound_23103", + "mw": 191.23 + }, + { + "smiles": "CC=C(C)C(=O)OC", + "cid": 23104, + "name": "Compound_23104", + "mw": 114.14 + }, + { + "smiles": "CC(C)CCOC(=O)CCCCC(=O)OCCC(C)C", + "cid": 23105, + "name": "Compound_23105", + "mw": 286.41 + }, + { + "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)Cl", + "cid": 23107, + "name": "Compound_23107", + "mw": 279.13 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)[N+](=O)[O-])Cl)N", + "cid": 23108, + "name": "Compound_23108", + "mw": 207.02 + }, + { + "smiles": "CC1=CC(=C(C=C1)O)Br", + "cid": 23109, + "name": "Compound_23109", + "mw": 187.04 + }, + { + "smiles": "CSCCSC", + "cid": 23110, + "name": "Compound_23110", + "mw": 122.26 + }, + { + "smiles": "C1CC2=CC=CC3=C2C4=C(C=CC=C41)C=C3", + "cid": 23111, + "name": "Compound_23111", + "mw": 204.27 + }, + 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"CN(C(=O)C(=O)N)C(=O)N", + "cid": 23121, + "name": "Compound_23121", + "mw": 145.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S", + "cid": 23123, + "name": "Compound_23123", + "mw": 375.62 + }, + { + "smiles": "CC1=CC(=C(C(=C1N)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C)C)N)S(=O)(=O)O", + "cid": 23125, + "name": "Compound_23125", + "mw": 574.62 + }, + { + "smiles": "C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)Br", + "cid": 23126, + "name": "Compound_23126", + "mw": 260.13 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)Br", + "cid": 23127, + "name": "Compound_23127", + "mw": 290.12 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 23128, + "name": "Compound_23128", + "mw": 195.48 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As](=O)(O)O", + "cid": 23129, + "name": "Compound_23129", + "mw": 278.14 + }, + { + "smiles": "CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O", + "cid": 23130, + "name": "Compound_23130", + "mw": 268.36 + }, + { + "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", + "cid": 23131, + "name": "Compound_23131", + "mw": 329.88 + }, + { + "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CC3=CC=CC=C3", + "cid": 23132, + "name": "Compound_23132", + "mw": 293.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(C(=O)N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)[O-])[N+](=O)[O-])O.O.[Na+].[Cr]", + "cid": 23133, + "name": "Compound_23133", + "mw": 498.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(C(=O)N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)[N+](=O)[O-])O", + "cid": 23134, + "name": "Compound_23134", + "mw": 406.33 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CBr", + "cid": 23136, + "name": "Compound_23136", + "mw": 257.08 + }, + { + "smiles": "CC(=O)COC(=O)C1=CC=CC=C1", + "cid": 23137, + "name": "Compound_23137", + "mw": 178.19 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)Cl", + "cid": 23138, + "name": "Compound_23138", + "mw": 232.67 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCC#N)CCO", + "cid": 23139, + "name": "Compound_23139", + "mw": 373.8 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=[NH+]C(=CC3=CC(=C(C=C32)OC)OC)C)OC.OP(=O)(O)[O-]", + "cid": 23140, + "name": "Compound_23140", + "mw": 465.44 + }, + { + "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCCO5)C", + "cid": 23141, + "name": "Compound_23141", + "mw": 402.6 + }, + { + "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NN5", + "cid": 23142, + "name": "Compound_23142", + "mw": 336.48 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC=CC=C2", + "cid": 23143, + "name": "Compound_23143", + "mw": 196.25 + }, + { + "smiles": "CCCC(=O)OCC(=O)[C@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O", + "cid": 23144, + "name": "Compound_23144", + "mw": 432.56 + }, + { + "smiles": "CCC(C)C(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]", + "cid": 23145, + "name": "Compound_23145", + "mw": 349.9 + }, + { + "smiles": "CCC(C)C(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O", + "cid": 23146, + "name": "Compound_23146", + "mw": 313.44 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"smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N", + "cid": 23155, + "name": "Compound_23155", + "mw": 351.41 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)C=C(C#N)C#N", + "cid": 23156, + "name": "Compound_23156", + "mw": 209.25 + }, + { + "smiles": "CN(C)CCCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)[N+](=O)[O-]", + "cid": 23157, + "name": "Compound_23157", + "mw": 324.38 + }, + { + "smiles": "CCC(=O)C(CC)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 23159, + "name": "Compound_23159", + "mw": 311.47 + }, + { + "smiles": "CC(C)C(CCCN1CCCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 23160, + "name": "Compound_23160", + "mw": 320.48 + }, + { + "smiles": "CC(C)C(CCCN1CCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)N", + "cid": 23161, + "name": "Compound_23161", + "mw": 338.5 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC", + "cid": 23162, + "name": "Compound_23162", + "mw": 327.47 + }, + { + "smiles": "CCOC(=O)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 23163, + "name": "Compound_23163", + 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"smiles": "CCCCCCCCCCCCCCCC=C", + "cid": 23217, + "name": "Compound_23217", + "mw": 238.46 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(=O)NC(=O)N", + "cid": 23219, + "name": "Compound_23219", + "mw": 207.23 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)C(=O)NC(=O)N", + "cid": 23220, + "name": "Compound_23220", + "mw": 221.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCCNC(=O)NC(=O)N", + "cid": 23221, + "name": "Compound_23221", + "mw": 221.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCCCNC(=O)NC(=O)N", + "cid": 23222, + "name": "Compound_23222", + "mw": 235.29 + }, + { + "smiles": "COC1=CC=C(C=C1)CCNC(=O)NC(=O)N", + "cid": 23223, + "name": "Compound_23223", + "mw": 237.26 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC3=CC=CC=C3", + "cid": 23225, + "name": "Compound_23225", + "mw": 389.54 + }, + { + "smiles": "CCN(CC)CCCC(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 23226, + "name": "Compound_23226", + "mw": 280.42 + }, + { + "smiles": "CCN(CC)CCCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)OCC", + "cid": 23227, + "name": "Compound_23227", + "mw": 369.55 + }, + { + "smiles": "CCOC(=O)NCN(C)C", + "cid": 23228, + "name": "Compound_23228", + "mw": 146.19 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)C(=O)C", + "cid": 23229, + "name": "Compound_23229", + "mw": 162.19 + }, + { + "smiles": "C1=CC(=CC=C1NC=O)S(=O)(=O)C2=CC=C(C=C2)NC=O", + "cid": 23230, + "name": "Compound_23230", + "mw": 304.33 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3C2C(C[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C=O)O)O)O", + "cid": 23232, + "name": "Compound_23232", + "mw": 420.5 + }, + { + "smiles": "CC(=O)N=C1CC=C2C=C(C(=C(C2C34C1=CC(=O)C(O3)(C=C4)OC)OC)OC)OC", + "cid": 23233, + "name": "Compound_23233", + "mw": 413.43 + }, + { + "smiles": "CCC=CCC=O", + "cid": 23234, + "name": "Compound_23234", + "mw": 98.14 + }, + { + "smiles": "CCCCCCOC(=O)C1=CC=CC=C1", + "cid": 23235, + "name": "Compound_23235", + "mw": 206.29 + }, + { + "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O", + "cid": 23236, + "name": 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"Compound_23249", + "mw": 163.09 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC1CCCCC1", + "cid": 23250, + "name": "Compound_23250", + "mw": 308.59 + }, + { + "smiles": "C1C(C2=CC=CC=C21)C(=NO)CC3=CC=CC=C3", + "cid": 23251, + "name": "Compound_23251", + "mw": 237.3 + }, + { + "smiles": "CC(=NOC)C1CC2=CC=CC=C12", + "cid": 23252, + "name": "Compound_23252", + "mw": 175.23 + }, + { + "smiles": "CC(CON=C(C)C1CC2=CC=CC=C12)O", + "cid": 23253, + "name": "Compound_23253", + "mw": 219.28 + }, + { + "smiles": "CC(=NOC(=O)C)C1CC2=CC=CC=C12", + "cid": 23254, + "name": "Compound_23254", + "mw": 203.24 + }, + { + "smiles": "CC(=NOCC=C)C1CC2=CC=CC=C12", + "cid": 23255, + "name": "Compound_23255", + "mw": 201.27 + }, + { + "smiles": "CC1=C(C(=NN1)Cl)[N+](=O)[O-]", + "cid": 23256, + "name": "Compound_23256", + "mw": 161.55 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO.F.F", + "cid": 23257, + "name": "Compound_23257", + "mw": 498.78 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO", + "cid": 23258, + "name": "Compound_23258", + "mw": 458.77 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)Cl", + "cid": 23259, + "name": "Compound_23259", + "mw": 402.57 + }, + { + "smiles": "CC(=O)OC1CN2CCC1CC2.C1=CC=C(C(=C1)C(=O)O)O", + "cid": 23260, + "name": "Compound_23260", + "mw": 307.35 + }, + { + "smiles": "CN(C)CCOC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 23262, + "name": "Compound_23262", + "mw": 333.88 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(N=N2)C3=CC=CC=C3", + "cid": 23263, + "name": "Compound_23263", + "mw": 234.26 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Cl", + "cid": 23265, + "name": "Compound_23265", + "mw": 231.68 + }, + { + "smiles": "CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O", + "cid": 23267, + "name": "Compound_23267", + "mw": 597.58 + }, + { + "smiles": "CCCCCCC(CCCCC)O", + "cid": 23268, + "name": "Compound_23268", + "mw": 186.34 + }, + { + "smiles": "C1COC(=O)C1C2=CC=CC=C2", + "cid": 23269, + "name": "Compound_23269", + "mw": 162.19 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=CC(=CC(=C32)N)S(=O)(=O)O)S(=O)(=O)O", + "cid": 23270, + "name": "Compound_23270", + "mw": 473.51 + }, + { + "smiles": "C1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)Cl)Cl", + "cid": 23271, + "name": "Compound_23271", + "mw": 309.1 + }, + { + "smiles": "CC(C)(C)N=O", + "cid": 23272, + "name": "Compound_23272", + "mw": 87.12 + }, + { + "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)N(C)C", + "cid": 23273, + "name": "Compound_23273", + "mw": 231.34 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2", + "cid": 23274, + "name": "Compound_23274", + "mw": 160.22 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CC#N", + "cid": 23275, + "name": "Compound_23275", + "mw": 199.26 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)N(C)C", + "cid": 23276, + "name": "Compound_23276", + "mw": 217.32 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C=O", + "cid": 23277, + "name": "Compound_23277", + "mw": 188.23 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)C3=CC=CC=C3", + "cid": 23278, + "name": "Compound_23278", + "mw": 264.33 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CC3=CC=CC=C3", + "cid": 23279, + "name": "Compound_23279", + "mw": 250.34 + }, + { + "smiles": "CCCCCCCCCCCCNCCNCCNCC(=O)O", + "cid": 23280, + "name": "Compound_23280", + "mw": 329.53 + }, + { + "smiles": "C[N+](C)(C)C1=CC2=C(C=C1)NC=C2.[Cl-]", + "cid": 23281, + "name": "Compound_23281", + "mw": 210.71 + }, + { + "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C", + "cid": 23284, + "name": "Compound_23284", + "mw": 286.41 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)Cl", + "cid": 23285, + "name": "Compound_23285", + "mw": 155.63 + }, + { + "smiles": "C1CCC(C(C1)N)O", + "cid": 23286, + "name": "Compound_23286", + "mw": 115.18 + }, + { + "smiles": "C1C(C1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=NC=C4", + "cid": 23287, + "name": "Compound_23287", + "mw": 301.39 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CN3CCCCC3", + "cid": 23288, + "name": "Compound_23288", + "mw": 257.38 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)CBr", + "cid": 23289, + "name": "Compound_23289", + "mw": 281.15 + }, + { + "smiles": "CCCCCC1=CC=C(C=C1)C=O", + "cid": 23290, + "name": "Compound_23290", + "mw": 176.26 + }, + { + "smiles": "C(C(=O)NN)SSCC(=O)NN", + "cid": 23291, + "name": "Compound_23291", + "mw": 210.28 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)OC)O", + "cid": 23292, + "name": "Compound_23292", + "mw": 550.69 + }, + { + "smiles": "C1CC(CNC1)O", + "cid": 23293, + "name": "Compound_23293", + "mw": 101.15 + }, + { + "smiles": "CCC(C)OC(C)CC", + "cid": 23294, + "name": "Compound_23294", + "mw": 130.23 + }, + { + "smiles": "CCC1=NC(=NC(=N1)OCC)NCC", + "cid": 23295, + "name": "Compound_23295", + "mw": 196.25 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)C", + "cid": 23296, + "name": "Compound_23296", + "mw": 198.39 + }, + { + "smiles": "CC(C(C)Cl)N=O.CC(C(C)Cl)N=O", + "cid": 23297, + "name": "Compound_23297", + "mw": 243.13 + }, + { + "smiles": "CC(C(C)Cl)N=O", + "cid": 23298, + "name": "Compound_23298", + "mw": 121.57 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(C(C(F)(F)F)(F)F)(F)F", + "cid": 23299, + "name": "Compound_23299", + "mw": 320.59 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O", + "cid": 23302, + "name": "Compound_23302", + "mw": 534.65 + }, + { + "smiles": "CC1C[C@]2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O", + "cid": 23303, + "name": "Compound_23303", + "mw": 351.4 + }, + { + "smiles": "CC1CC2=CC=CC=C2N1", + "cid": 23305, + "name": "Compound_23305", + "mw": 133.19 + }, + { + "smiles": "CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]", + "cid": 23306, + "name": "Compound_23306", + "mw": 399.87 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)CBr", + "cid": 23309, + "name": "Compound_23309", + "mw": 284.2 + }, + { + "smiles": "C[C@]12CCC3[C@]4(CC[C@@H](C[C@H]4C[C@H]5C3([C@]1(CC[C@@H]2C6=CC(=O)OC6)O)O5)O)C", + "cid": 23310, + "name": "Compound_23310", + "mw": 388.5 + }, + { + "smiles": "CC12CCC3C(C1CCC(=O)O2)C=CC4=CC(=O)C=CC34C", + "cid": 23311, + "name": "Compound_23311", + "mw": 298.38 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", + "cid": 23312, + "name": "Compound_23312", + "mw": 566.64 + }, + { + "smiles": "C[C@@H]1CCCC[C@H]1C", + "cid": 23313, + "name": "Compound_23313", + "mw": 112.22 + }, + { + "smiles": "C[N+](C)(C)CC1=CNC2=C1C=C(C=C2)[N+](C)(C)C.[I-].[I-]", + "cid": 23314, + "name": "Compound_23314", + "mw": 501.19 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2C(=O)C(F)(F)F", + "cid": 23316, + "name": "Compound_23316", + "mw": 256.23 + }, + { + "smiles": "CCN(CC)CC(=O)C1=CNC2=C1C=C(C=C2)N(C)C", + "cid": 23317, + "name": "Compound_23317", + "mw": 273.38 + }, + { + "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O", + "cid": 23318, + "name": "Compound_23318", + "mw": 330.29 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", + "cid": 23319, + "name": "Compound_23319", + "mw": 373.32 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCCOC2=CC=C(C=C2)N", + "cid": 23320, + "name": "Compound_23320", + "mw": 300.4 + }, + { + "smiles": "C1=CN(C=CC1=O)O", + "cid": 23321, + "name": "Compound_23321", + "mw": 111.1 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O", + "cid": 23323, + "name": "Compound_23323", + "mw": 568.66 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)OC", + "cid": 23324, + "name": "Compound_23324", + "mw": 253.3 + }, + { + "smiles": "COC1=C(C=CC2=C1CC3=CC=CC=C32)[NH3+].[Cl-]", + "cid": 23325, + "name": "Compound_23325", + "mw": 247.72 + }, + { + "smiles": "COC1=C(C=CC2=C1CC3=CC=CC=C32)N", + "cid": 23326, + "name": "Compound_23326", + "mw": 211.26 + }, + { + "smiles": "C(CC(=O)O)[C@H](C(=O)O)N", + "cid": 23327, + "name": "Compound_23327", + "mw": 147.13 + }, + { + "smiles": "CC[N+](CC)(CC)CCC1=CC=CC=N1.[I-]", + "cid": 23328, + "name": "Compound_23328", + "mw": 334.25 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC=CC=N1.[I-]", + "cid": 23330, + "name": "Compound_23330", + "mw": 292.16 + }, + { + "smiles": "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2", + "cid": 23332, + "name": "Compound_23332", + "mw": 304.34 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C(N2)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 23333, + "name": "Compound_23333", + "mw": 336.69 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C(N2)CN(CCCl)CCCl", + "cid": 23334, + "name": "Compound_23334", + "mw": 300.23 + }, + { + "smiles": "COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O", + "cid": 23335, + "name": "Compound_23335", + "mw": 267.33 + }, + { + "smiles": "C#COC(=O)CCCCC(=O)OC#C", + "cid": 23336, + "name": "Compound_23336", + "mw": 194.19 + }, + { + "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(CCC6OC)COC)C)OC", + "cid": 23337, + "name": "Compound_23337", + "mw": 615.72 + }, + { + "smiles": "C1C(CC(C(C1O)O)S(=O)(=O)O)S(=O)(=O)O", + "cid": 23339, + "name": "Compound_23339", + "mw": 276.29 + }, + { + "smiles": "COC(=O)C1=COC(C2C1CC=C2CO)O", + "cid": 23340, + "name": "Compound_23340", + "mw": 226.23 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)Cl)Cl", + "cid": 23341, + "name": "Compound_23341", + "mw": 239.1 + }, + { + "smiles": "CN(CCOP(=O)(O)O)C(=N)N", + "cid": 23342, + "name": "Compound_23342", + "mw": 197.13 + }, + { + "smiles": "CC[NH+](CC)CCN1C=CC=C1C(=O)C2=CN=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 23343, + "name": "Compound_23343", + "mw": 463.49 + }, + { + "smiles": "CCN(CC)CCN1C=CC=C1C(=O)C2=CN=CC=C2", + "cid": 23344, + "name": "Compound_23344", + "mw": 271.36 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32", + "cid": 23345, + "name": "Compound_23345", + "mw": 219.29 + }, + { + "smiles": "CC(=O)NC(C1=CC=CC=C1)NC(=O)C", + "cid": 23346, + "name": "Compound_23346", + "mw": 206.24 + }, + { + "smiles": "C1=CSC(=C1)SSC2=CC=CS2", + "cid": 23347, + "name": "Compound_23347", + "mw": 230.4 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C4=CC=CC=C4", + "cid": 23348, + "name": "Compound_23348", + "mw": 384.52 + }, + { + "smiles": "C#CCOCC#C", + "cid": 23349, + "name": "Compound_23349", + "mw": 94.11 + }, + { + "smiles": "C#CCNCC#C", + "cid": 23350, + "name": "Compound_23350", + "mw": 93.13 + }, + { + "smiles": "C#CCN(CC#C)CC#C", + "cid": 23351, + "name": "Compound_23351", + "mw": 131.18 + }, + { + "smiles": "CC1(COC1)C", + "cid": 23352, + "name": "Compound_23352", + "mw": 86.13 + }, + { + "smiles": "CC(=CC(=O)NC)OP(=O)(OC)OC", + "cid": 23353, + "name": "Compound_23353", + "mw": 223.16 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sb+3]", + "cid": 23354, + "name": "Compound_23354", + "mw": 298.89 + }, + { + "smiles": "CC(C)CNCC(C1=CC(=C(C=C1)O)O)O", + "cid": 23355, + "name": "Compound_23355", + "mw": 225.29 + }, + { + "smiles": "CCCCCCN=[N+]=[N-]", + "cid": 23356, + "name": "Compound_23356", + "mw": 127.19 + }, + { + "smiles": "CCCCC(C=C)(C#C)O", + "cid": 23357, + "name": "Compound_23357", + "mw": 138.21 + }, + { + "smiles": "CCC(CC)(C(CC)(CC)O)O", + "cid": 23358, + "name": "Compound_23358", + "mw": 174.28 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)Br", + "cid": 23359, + "name": "Compound_23359", + "mw": 186.05 + }, + { + "smiles": "CC(C)NCC(C1=CC=CC=C1Cl)O.Cl", + "cid": 23360, + "name": "Compound_23360", + "mw": 250.17 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)(C)C)O)C(=O)O", + "cid": 23361, + "name": "Compound_23361", + "mw": 208.26 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=CC=CC=N2", + "cid": 23362, + "name": "Compound_23362", + "mw": 184.24 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CC=[N+]2[O-]", + "cid": 23363, + "name": "Compound_23363", + "mw": 146.15 + }, + { + "smiles": "CCOC(=O)CCC[NH3+].[Cl-]", + "cid": 23364, + "name": "Compound_23364", + "mw": 167.64 + }, + { + "smiles": "CCOC(=O)CCCN", + "cid": 23365, + "name": "Compound_23365", + "mw": 131.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NC5=C(C(=O)C6=CC=CC=C6C5=O)Cl", + "cid": 23366, + "name": "Compound_23366", + "mw": 629.48 + }, + { + "smiles": "CCCCCC(=O)OCC1=CC=CC=C1", + "cid": 23367, + "name": "Compound_23367", + "mw": 206.28 + }, + { + "smiles": "CC(C)OC(=O)CCCCC(=O)OC(C)C", + "cid": 23368, + "name": "Compound_23368", + "mw": 230.3 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)Cl", + "cid": 23369, + "name": "Compound_23369", + "mw": 245.66 + }, + { + "smiles": "C(CS)[NH2+]CC(=O)O.[Cl-]", + "cid": 23371, + "name": "Compound_23371", + "mw": 171.65 + }, + { + "smiles": "C(CS)NCC(=O)O", + "cid": 23372, + "name": "Compound_23372", + "mw": 135.19 + }, + { + "smiles": "C1=CC(=CC=C1CS(=O)(=O)CC(C(=O)O)N)N(CCCl)CCCl", + "cid": 23373, + "name": "Compound_23373", + "mw": 383.3 + }, + { + "smiles": "C=C(CN)Br", + "cid": 23374, + "name": "Compound_23374", + "mw": 135.99 + }, + { + "smiles": "CC(C)(C)C=CC(=O)O", + "cid": 23375, + "name": "Compound_23375", + "mw": 128.17 + }, + { + "smiles": "CC(=O)CC(=O)OC1CCCCC1", + "cid": 23376, + "name": "Compound_23376", + "mw": 184.23 + }, + { + "smiles": "CCCCCCN(CCCCCC)N=O", + "cid": 23377, + "name": "Compound_23377", + "mw": 214.35 + }, + { + "smiles": "C1CCCC(CC1)(C(=O)O)N", + "cid": 23378, + "name": "Compound_23378", + "mw": 157.21 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCCC[NH+](CCCl)CC2=CC=CC=C2)CCCl.[Cl-].[Cl-]", + "cid": 23379, + "name": "Compound_23379", + "mw": 466.32 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCCCN(CCCl)CC2=CC=CC=C2)CCCl", + "cid": 23380, + "name": "Compound_23380", + "mw": 393.4 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C#N", + "cid": 23381, + "name": "Compound_23381", + "mw": 182.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NO", + "cid": 23382, + "name": "Compound_23382", + "mw": 187.2 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)CO", + "cid": 23383, + "name": "Compound_23383", + "mw": 182.61 + }, + { + "smiles": "C1=CC2=C(C=CC(=O)C2=O)C=C1Br", + "cid": 23384, + "name": "Compound_23384", + "mw": 237.05 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-]", + "cid": 23385, + "name": "Compound_23385", + "mw": 219.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3C2=O", + "cid": 23386, + "name": "Compound_23386", + "mw": 232.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)CC2=C(C=CC(=C2)Cl)O)C", + "cid": 23387, + "name": "Compound_23387", + "mw": 246.74 + }, + { + "smiles": "C1=COC(=C1)C=NNC(=O)C2=CC=NC=C2", + "cid": 23388, + "name": "Compound_23388", + "mw": 215.21 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC=O", + "cid": 23389, + "name": "Compound_23389", + "mw": 209.25 + }, + { + "smiles": "C[N+](C)(C)CC(=O)NN=CC1=C(C(=CC=C1)OC)O.[Cl-]", + "cid": 23390, + "name": "Compound_23390", + "mw": 301.77 + }, + { + "smiles": "C1=CC=NC(=C1)CCl.Cl", + "cid": 23392, + "name": "Compound_23392", + "mw": 164.03 + }, + { + "smiles": "C1=CC=NC(=C1)CCl", + "cid": 23393, + "name": "Compound_23393", + "mw": 127.57 + }, + { + "smiles": "C1=CC(=CN=C1)CCl.Cl", + "cid": 23394, + "name": "Compound_23394", + "mw": 164.03 + }, + { + "smiles": "CCCCOCCC#N", + "cid": 23395, + "name": "Compound_23395", + "mw": 127.19 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2", + "cid": 23396, + "name": "Compound_23396", + "mw": 162.15 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCO", + "cid": 23397, + "name": "Compound_23397", + "mw": 191.23 + }, + { + "smiles": "CCN(CC)C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C", + "cid": 23398, + "name": "Compound_23398", + "mw": 440.54 + }, + { + "smiles": "CC(=O)OCCCCCl", + "cid": 23399, + "name": "Compound_23399", + "mw": 150.61 + }, + { + "smiles": "CC(CCC1=CC=CO1)O", + "cid": 23400, + "name": "Compound_23400", + "mw": 140.18 + }, + { + "smiles": "CCCCCCCCCCCCCCCC1=C(C=CC(=C1)O)Cl", + "cid": 23402, + "name": "Compound_23402", + "mw": 338.96 + }, + { + "smiles": "C(CCCCCSCCO)CCCCSCCO", + "cid": 23403, + "name": "Compound_23403", + "mw": 294.53 + }, + { + "smiles": "C1=CSC=C1CC(=O)O", + "cid": 23404, + "name": "Compound_23404", + "mw": 142.18 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CO", + "cid": 23406, + "name": "Compound_23406", + "mw": 161.2 + }, + { + "smiles": "CC1=C(C=C(C=C1)CO)C", + "cid": 23407, + "name": "Compound_23407", + "mw": 136.19 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)C#N)O", + "cid": 23409, + "name": "Compound_23409", + "mw": 170.17 + }, + { + "smiles": "CC(CCC(C)(C=O)O)C=O", + "cid": 23410, + "name": "Compound_23410", + "mw": 158.2 + }, + { + "smiles": "C1=CC(=O)N(C1=O)C(=O)NCNC(=O)N2C(=O)C=CC2=O", + "cid": 23411, + "name": "Compound_23411", + "mw": 292.21 + }, + { + "smiles": "CC1=CC=C(C=C1)OCC[N+](C)(C)C.[Br-]", + "cid": 23412, + "name": "Compound_23412", + "mw": 274.2 + }, + { + "smiles": "CCCCCCCCC(C)C", + "cid": 23415, + "name": "Compound_23415", + "mw": 156.31 + }, + { + "smiles": "CCCN(CCC)C(=O)OCC", + "cid": 23416, + "name": "Compound_23416", + "mw": 173.26 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O", + "cid": 23417, + "name": "Compound_23417", + "mw": 402.49 + }, + { + "smiles": "CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC", + "cid": 23418, + "name": "Compound_23418", + "mw": 274.32 + }, + { + "smiles": "CC(OC(C)Cl)Cl", + "cid": 23419, + "name": "Compound_23419", + "mw": 143.01 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C2OCCO2", + "cid": 23421, + "name": "Compound_23421", + "mw": 223.23 + }, + { + "smiles": "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.O.O.O.O.O.Cl.[Cl-]", + "cid": 23422, + "name": "Compound_23422", + "mw": 771.73 + }, + { + "smiles": "C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]4[C@@]3(C[C@@H](C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C", + "cid": 23423, + "name": "Compound_23423", + "mw": 516.72 + }, + { + "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=O", + "cid": 23424, + "name": "Compound_23424", + "mw": 366.42 + }, + { + "smiles": "CCCCCC1=NC2=CC=CC=C2O1", + "cid": 23425, + "name": "Compound_23425", + "mw": 189.26 + }, + { + "smiles": "CCOP(=S)(C)OCC", + "cid": 23426, + "name": "Compound_23426", + "mw": 168.2 + }, + { + "smiles": "C1=CC=C(C=C1)[Se](=O)O", + "cid": 23427, + "name": "Compound_23427", + "mw": 189.07 + }, + { + "smiles": "CCCCCCCC(=O)NC1=CC=CC=C1", + "cid": 23428, + "name": "Compound_23428", + "mw": 219.33 + }, + { + "smiles": "C[C@H]1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C", + "cid": 23429, + "name": "Compound_23429", + "mw": 697.78 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 23430, + "name": "Compound_23430", + "mw": 448.47 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)N(C)C", + "cid": 23431, + "name": "Compound_23431", + "mw": 256.35 + }, + { + "smiles": "CC1CCCCC1N", + "cid": 23432, + "name": "Compound_23432", + "mw": 113.2 + }, + { + "smiles": "COC(=O)CCCCCCC#C", + "cid": 23433, + "name": "Compound_23433", + "mw": 168.24 + }, + { + "smiles": "CC12CCC3C(C1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC", + "cid": 23434, + "name": "Compound_23434", + "mw": 302.41 + }, + { + "smiles": "CC(C)(CO)N(C)C", + "cid": 23435, + "name": "Compound_23435", + "mw": 117.19 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", + "cid": 23436, + "name": "Compound_23436", + "mw": 204.66 + }, + { + "smiles": "C[N+](CCO)(CCO)CCO.[Cl-]", + "cid": 23437, + "name": "Compound_23437", + "mw": 199.68 + }, + { + "smiles": "CCCCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)Cl", + "cid": 23439, + "name": "Compound_23439", + "mw": 331.85 + }, + { + "smiles": "CC12CC([C@]3(C(C1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)Cl)Cl", + "cid": 23441, + "name": "Compound_23441", + "mw": 413.34 + }, + { + "smiles": "CC1(C=CC2=C3C(=C(C=C2O1)OC)C(C4=CC=CC=C4N3C)O)C", + "cid": 23442, + "name": "Compound_23442", + "mw": 323.39 + }, + { + "smiles": "C1CCC(CC1)(CC(=O)O)CO", + "cid": 23444, + "name": "Compound_23444", + "mw": 172.22 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)NC=C2CN3CCOCC3", + "cid": 23446, + "name": "Compound_23446", + "mw": 259.35 + }, + { + "smiles": "CCCCCCC(C)(CCC(=O)O)O", + "cid": 23447, + "name": "Compound_23447", + "mw": 202.29 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", + "cid": 23448, + "name": "Compound_23448", + "mw": 257.55 + }, + { + "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(C(=O)O)N", + "cid": 23449, + "name": "Compound_23449", + "mw": 762.85 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1N)O", + "cid": 23450, + "name": "Compound_23450", + "mw": 137.14 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 23451, + "name": "Compound_23451", + "mw": 241.25 + }, + { + "smiles": "CN1CCN(CC1)C2=C3CCCCC3=NC4=CC=CC=C42", + "cid": 23452, + "name": "Compound_23452", + "mw": 281.4 + }, + { + "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)N4CCN(CC4)C5=CC=CC=C5", + "cid": 23453, + "name": "Compound_23453", + "mw": 343.47 + }, + { + "smiles": "CC(C(C)(C)C)OP(=O)(C)OC(C)C(C)(C)C", + "cid": 23454, + "name": "Compound_23454", + "mw": 264.35 + }, + { + "smiles": "C[NH+](C)CCC(C1=CC(=NO1)C2=CC=CC=C2)O.[Cl-]", + "cid": 23455, + "name": "Compound_23455", + "mw": 282.77 + }, + { + "smiles": "CN(C)CCC(C1=CC(=NO1)C2=CC=CC=C2)O", + "cid": 23456, + "name": "Compound_23456", + "mw": 246.31 + }, + { + "smiles": "C[N+](C)(CC1CCC(CC1)CNCC2=CC=CC=C2Cl)CC3=CC=CC=C3Cl.[I-]", + "cid": 23457, + "name": "Compound_23457", + "mw": 547.35 + }, + { + "smiles": "CCCCCCCCCC(C)C", + "cid": 23459, + "name": "Compound_23459", + "mw": 170.34 + }, + { + "smiles": "C(CN(CCN=C=O)[N+](=O)[O-])N=C=O", + "cid": 23460, + "name": "Compound_23460", + "mw": 200.15 + }, + { + "smiles": "C([C@@H](C(=O)O)N)S.O.Cl", + "cid": 23462, + "name": "Compound_23462", + "mw": 175.64 + }, + { + "smiles": "CC(C1CC1)(C2=CC=C(C=C2)Cl)O", + "cid": 23463, + "name": "Compound_23463", + "mw": 196.68 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=C(C=CC=C2Br)OC)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 23464, + "name": "Compound_23464", + "mw": 557.39 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=C(C=CC=C2Br)OC)N(C)C", + "cid": 23465, + "name": "Compound_23465", + "mw": 365.27 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)NC2=CC=CC=C2", + "cid": 23466, + "name": "Compound_23466", + "mw": 211.26 + }, + { + "smiles": "CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC", + "cid": 23467, + "name": "Compound_23467", + "mw": 434.64 + }, + { + "smiles": "CCC(C)C1CCCCC1", + "cid": 23468, + "name": "Compound_23468", + "mw": 140.27 + }, + { + "smiles": "CC(=NN=C(N)N)C=NN=C(N)N.Cl.Cl", + "cid": 23469, + "name": "Compound_23469", + "mw": 257.13 + }, + { + "smiles": "CCCCN(C)N=O", + "cid": 23471, + "name": "Compound_23471", + "mw": 116.16 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Mg+2]", + "cid": 23472, + "name": "Compound_23472", + "mw": 268.51 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C2SCCS2", + "cid": 23473, + "name": "Compound_23473", + "mw": 255.36 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)OC)Cl", + "cid": 23474, + "name": "Compound_23474", + "mw": 199.64 + }, + { + "smiles": "CC(C)C1=CC=CC=C1Br", + "cid": 23475, + "name": "Compound_23475", + "mw": 199.09 + }, + { + "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N.O.Cl.Cl", + "cid": 23476, + "name": "Compound_23476", + "mw": 537.58 + }, + { + "smiles": "CCOC(C)Cl", + "cid": 23478, + "name": "Compound_23478", + "mw": 108.57 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C.Cl", + "cid": 23479, + "name": "Compound_23479", + "mw": 317.9 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C", + "cid": 23480, + "name": "Compound_23480", + "mw": 281.44 + }, + { + "smiles": "CNC(CC=C)CC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 23481, + "name": "Compound_23481", + "mw": 265.35 + }, + { + "smiles": "CN(C)C1=NC=CN=C1.OS(=O)(=O)O", + "cid": 23482, + "name": "Compound_23482", + "mw": 221.24 + }, + { + "smiles": "CN(C)C1=NC=CN=C1", + "cid": 23483, + "name": "Compound_23483", + "mw": 123.16 + }, + { + "smiles": "CC1=C(N=C(C(=N1)C)N(C)C)C", + "cid": 23484, + "name": "Compound_23484", + "mw": 165.24 + }, + { + "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)O)O", + "cid": 23485, + "name": "Compound_23485", + "mw": 696.79 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)CC2=CC=CC=C2)[NH+](C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 23486, + "name": "Compound_23486", + "mw": 462.5 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)CC2=CC=CC=C2)N(C)C", + "cid": 23487, + "name": "Compound_23487", + "mw": 270.38 + }, + { + "smiles": "C1C2=C(C3=CC=CC=C31)C(=CC=C2)N", + "cid": 23488, + "name": "Compound_23488", + "mw": 181.24 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=CS1)C2=CC=CC=C2.[Cl-]", + "cid": 23489, + "name": "Compound_23489", + "mw": 296.87 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCN", + "cid": 23492, + "name": "Compound_23492", + "mw": 174.25 + }, + { + "smiles": "CN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", + "cid": 23493, + "name": "Compound_23493", + "mw": 230.22 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 23494, + "name": "Compound_23494", + "mw": 619.2 + }, + { + "smiles": "C[C@@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)Cl)O)C)O", + "cid": 23495, + "name": "Compound_23495", + "mw": 352.9 + }, + { + "smiles": "C[Se][Se]C", + "cid": 23496, + "name": "Compound_23496", + "mw": 187.99 + }, + { + "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N", + "cid": 23497, + "name": "Compound_23497", + "mw": 211.22 + }, + { + "smiles": "CCN(CC)C(=O)C1=C2CCCCC2=NC3=CC=CC=C31", + "cid": 23498, + "name": "Compound_23498", + "mw": 282.39 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2=C3CCCCC3=NC4=CC=CC=C42", + "cid": 23499, + "name": "Compound_23499", + "mw": 294.4 + }, + { + "smiles": "CCN(CC)C(=O)C1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 23500, + "name": "Compound_23500", + "mw": 296.41 + }, + { + "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)C(=O)N4CCOCC4", + "cid": 23501, + "name": "Compound_23501", + "mw": 310.4 + }, + { + "smiles": "CC(C)(C)CCC=C", + "cid": 23502, + "name": "Compound_23502", + "mw": 112.22 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 23503, + "name": "Compound_23503", + "mw": 196.29 + }, + { + "smiles": "C(CCOC(=O)N)COC(=O)N", + "cid": 23504, + "name": "Compound_23504", + "mw": 176.17 + }, + { + "smiles": "CCN(CC)[N+](=O)[O-]", + "cid": 23505, + "name": "Compound_23505", + "mw": 118.14 + }, + { + "smiles": "C1CCN(CC1)[N+](=O)[O-]", + "cid": 23506, + "name": "Compound_23506", + "mw": 130.15 + }, + { + "smiles": "CC1C(OC(O1)C2=CC=CC=C2OC(=O)NC)C", + "cid": 23507, + "name": "Compound_23507", + "mw": 251.28 + }, + { + "smiles": "CC1=CC(=NN1C(=O)N[C@@H]2C[C@H]3[C@@H](CC4=CN(C5=CC=CC3=C45)C)N(C2)C)C", + "cid": 23508, + "name": "Compound_23508", + "mw": 377.49 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1OC)N.O.Cl", + "cid": 23509, + "name": "Compound_23509", + "mw": 258.7 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1OC)N", + "cid": 23510, + "name": "Compound_23510", + "mw": 204.23 + }, + { + "smiles": "CCN1C=C2CC3C(CC(CN3C)NC(=O)N4C(=CC(=N4)C)C)C5=C2C1=CC=C5", + "cid": 23511, + "name": "Compound_23511", + "mw": 391.52 + }, + { + "smiles": "C1C(OCC(=O)N1)C2=CC=C(C=C2)C(F)(F)F", + "cid": 23512, + "name": "Compound_23512", + "mw": 245.2 + }, + { + "smiles": "CCCC[NH2+]CCCC.F[As-](F)(F)(F)(F)F", + "cid": 23514, + "name": "Compound_23514", + "mw": 319.16 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 23516, + "name": "Compound_23516", + "mw": 432.33 + }, + { + "smiles": "CCCCCCCCCCCCCCC(=O)OC", + "cid": 23518, + "name": "Compound_23518", + "mw": 256.43 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C)N", + "cid": 23519, + "name": "Compound_23519", + "mw": 222.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)O)N", + "cid": 23520, + "name": "Compound_23520", + "mw": 210.24 + }, + { + "smiles": "CCCCCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31", + "cid": 23521, + "name": "Compound_23521", + "mw": 292.43 + }, + { + "smiles": "C1CCC(CC1)SC2CCCCC2", + "cid": 23523, + "name": "Compound_23523", + "mw": 198.37 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 23524, + "name": "Compound_23524", + "mw": 410.73 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 23525, + "name": "Compound_23525", + "mw": 350.2 + }, + { + "smiles": "C1CNCCC1CN", + "cid": 23527, + "name": "Compound_23527", + "mw": 114.19 + }, + { + "smiles": "CCCC(=C(C)C)C", + "cid": 23528, + "name": "Compound_23528", + "mw": 112.22 + }, + { + "smiles": "C[As+](C)(C)C1=CC=CC(=C1)N.[Cl-]", + "cid": 23529, + "name": "Compound_23529", + "mw": 247.6 + }, + { + "smiles": "CCCCCC(C)C(C)C", + "cid": 23531, + "name": "Compound_23531", + "mw": 142.29 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)[N+](=O)[O-])O", + "cid": 23532, + "name": "Compound_23532", + "mw": 187.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CN=CC2=C43", + "cid": 23533, + "name": "Compound_23533", + "mw": 203.24 + }, + { + "smiles": "CCOC(C(C)CC1=CC=C(C=C1)C(C)C)OCC", + "cid": 23534, + "name": "Compound_23534", + "mw": 264.41 + }, + { + "smiles": "CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C", + "cid": 23535, + "name": "Compound_23535", + "mw": 273.38 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)Cl", + "cid": 23536, + "name": "Compound_23536", + "mw": 141.6 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)C)Cl", + "cid": 23537, + "name": "Compound_23537", + "mw": 183.64 + }, + { + "smiles": "C1CN(CCC1(CNC=O)C2=CC=CC=C2)CC3=CC=CC=C3", + "cid": 23538, + "name": "Compound_23538", + "mw": 308.43 + }, + { + "smiles": "CSC1=NC2=CC=CC=C2N1", + "cid": 23539, + "name": "Compound_23539", + "mw": 164.23 + }, + 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"name": "Compound_23548", + "mw": 181.19 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)N(C)C", + "cid": 23549, + "name": "Compound_23549", + "mw": 178.23 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC", + "cid": 23550, + "name": "Compound_23550", + "mw": 194.23 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OC2CCN(CC2)C", + "cid": 23551, + "name": "Compound_23551", + "mw": 290.41 + }, + { + "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)OC4=CC=CC=C4", + "cid": 23552, + "name": "Compound_23552", + "mw": 289.38 + }, + { + "smiles": "CC(CCCCC(C)[NH2+]CC1=CC=CC=C1Cl)[NH2+]CC2=CC=CC=C2Cl.[Cl-].[Cl-]", + "cid": 23553, + "name": "Compound_23553", + "mw": 466.32 + }, + { + "smiles": "CC(CCCCC(C)NCC1=CC=CC=C1Cl)NCC2=CC=CC=C2Cl", + "cid": 23554, + "name": "Compound_23554", + "mw": 393.4 + }, + { + "smiles": "C1=CC=C(C=C1)C=C([N+](=O)[O-])Br", + "cid": 23555, + "name": "Compound_23555", + "mw": 228.04 + }, + { + "smiles": "C1C(=O)C2=CC=CC=C2O1", + "cid": 23556, + "name": "Compound_23556", + "mw": 134.13 + }, 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"CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O", + "cid": 23565, + "name": "Compound_23565", + "mw": 403.46 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C", + "cid": 23566, + "name": "Compound_23566", + "mw": 349.41 + }, + { + "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", + "cid": 23568, + "name": "Compound_23568", + "mw": 414.48 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", + "cid": 23570, + "name": "Compound_23570", + "mw": 605.16 + }, + { + "smiles": "CC1=C(C(=O)CC1=O)OC", + "cid": 23571, + "name": "Compound_23571", + "mw": 140.14 + }, + { + "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 23572, + "name": "Compound_23572", + "mw": 584.92 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C", + "cid": 23573, + "name": "Compound_23573", + "mw": 295.43 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])F", + "cid": 23574, + "name": "Compound_23574", + "mw": 124.03 + }, + { + "smiles": "CC(C)(C)[N+]#[C-]", + "cid": 23577, + "name": "Compound_23577", + "mw": 83.13 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]", + "cid": 23578, + "name": "Compound_23578", + "mw": 253.26 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1C(=O)C", + "cid": 23579, + "name": "Compound_23579", + "mw": 206.28 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)C(=O)O", + "cid": 23580, + "name": "Compound_23580", + "mw": 262.35 + }, + { + "smiles": "CC1=CC(=CC(=C1OCC=C)C)C(=O)O", + "cid": 23581, + "name": "Compound_23581", + "mw": 206.24 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC(=C)C)CCC)C(=O)O", + "cid": 23582, + "name": "Compound_23582", + "mw": 276.38 + }, + { + "smiles": "CCC1=CC(=CC(=C1O)CC)C(=O)O", + "cid": 23583, + "name": "Compound_23583", + "mw": 194.23 + }, + { + "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)C(=O)O", + "cid": 23584, + "name": "Compound_23584", + "mw": 234.29 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)C(=O)OC)OCC=C)CCC", + "cid": 23585, + "name": "Compound_23585", + "mw": 276.38 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)C(=O)O)OCC=C)CCC", + "cid": 23586, + "name": "Compound_23586", + "mw": 262.35 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH3+].C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 23587, + "name": "Compound_23587", + "mw": 439.51 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN", + "cid": 23588, + "name": "Compound_23588", + "mw": 247.38 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH2+]C.[Cl-]", + "cid": 23589, + "name": "Compound_23589", + "mw": 297.87 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CNC", + "cid": 23590, + "name": "Compound_23590", + "mw": 261.41 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH+](CC)CC.[Cl-]", + "cid": 23591, + "name": "Compound_23591", + "mw": 339.95 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN(CC)CC", + "cid": 23592, + "name": "Compound_23592", + "mw": 303.49 + }, + { + "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)C[NH+](CC)CC.[Cl-]", + "cid": 23593, + "name": "Compound_23593", + "mw": 311.9 + }, + { + "smiles": "CCC1=CC(=CC(=C1OCC=C)CC)CN(CC)CC", + "cid": 23594, + "name": "Compound_23594", + "mw": 275.44 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)C[NH3+])OCC=C)CCC.[Cl-]", + "cid": 23595, + "name": "Compound_23595", + "mw": 283.84 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)CN)OCC=C)CCC", + "cid": 23596, + "name": "Compound_23596", + "mw": 247.38 + }, + { + "smiles": "CC1=CC(=NO1)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 23597, + "name": "Compound_23597", + "mw": 194.15 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 23598, + "name": "Compound_23598", + "mw": 521.02 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 23599, + "name": "Compound_23599", + "mw": 535.04 + }, + { + "smiles": "C1C(O1)COC(=O)C2=CC(=CC=C2)C(=O)OCC3CO3", + "cid": 23600, + "name": "Compound_23600", + "mw": 278.26 + }, + { + "smiles": "CC[N+](=C1C=C2C(=NC3=C(O2)C=C(C=C3)N(C)C)C=C1C)CC.[Cl-].Cl[Zn]Cl", + "cid": 23601, + "name": "Compound_23601", + "mw": 482.17 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N", + "cid": 23603, + "name": "Compound_23603", + "mw": 237.3 + }, + { + "smiles": "CN1C2=CC=CC=C2N(C3=CC=CC=C3S1(=O)=O)CCCN(C)C", + "cid": 23604, + "name": "Compound_23604", + "mw": 345.47 + }, + { + "smiles": "CN(C)N=NC1=CC=C(C=C1)Cl", + "cid": 23605, + "name": "Compound_23605", + "mw": 183.64 + }, + { + "smiles": "CN(C)N=NC1=CC=C(C=C1)C(=O)O", + "cid": 23606, + "name": "Compound_23606", + "mw": 193.21 + }, + { + "smiles": "C1=CC=C(C=C1)OCCOCCOCCO", + "cid": 23608, + "name": "Compound_23608", + "mw": 226.27 + }, + { + "smiles": "C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(O)[O-])OP(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]", + "cid": 23609, + "name": "Compound_23609", + "mw": 857.87 + }, + { + "smiles": "C1=CC(=CC=C1SCCl)Cl", + "cid": 23610, 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{ + "smiles": "C1C(CN1)C2=CC=C(C=C2)Cl", + "cid": 23620, + "name": "Compound_23620", + "mw": 167.64 + }, + { + "smiles": "C1C(CN1)C2=CC=C(C=C2)C#N", + "cid": 23621, + "name": "Compound_23621", + "mw": 158.2 + }, + { + "smiles": "C1C(CN1)C2=CC=C(C=C2)N", + "cid": 23622, + "name": "Compound_23622", + "mw": 148.21 + }, + { + "smiles": "C1C(CN1)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 23623, + "name": "Compound_23623", + "mw": 178.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C2CNC2", + "cid": 23624, + "name": "Compound_23624", + "mw": 147.22 + }, + { + "smiles": "CN1CC(C1)C2=CC=CC=C2", + "cid": 23625, + "name": "Compound_23625", + "mw": 147.22 + }, + { + "smiles": "C1C(CN1CCO)C2=CC=CC=C2", + "cid": 23626, + "name": "Compound_23626", + "mw": 177.25 + }, + { + "smiles": "C1C(CN1CCCl)C2=CC=CC=C2", + "cid": 23627, + "name": "Compound_23627", + "mw": 195.69 + }, + { + "smiles": "CC(C)N1CC(C1)C2=CC=CC=C2", + "cid": 23628, + "name": "Compound_23628", + "mw": 175.28 + }, + { + "smiles": "CCCCN1CC(C1)C2=CC=CC=C2", + "cid": 23629, + "name": "Compound_23629", + "mw": 189.3 + }, + { + "smiles": "CC(C)CN1CC(C1)C2=CC=CC=C2", + "cid": 23630, + "name": "Compound_23630", + "mw": 189.3 + }, + { + "smiles": "C1C(CN1CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 23631, + "name": "Compound_23631", + "mw": 223.32 + }, + { + "smiles": "C=CCN1CC(C1)C2=CC=CC=C2", + "cid": 23632, + "name": "Compound_23632", + "mw": 173.26 + }, + { + "smiles": "CCC1(CNC1)C2=CC=CC=C2", + "cid": 23634, + "name": "Compound_23634", + "mw": 161.25 + }, + { + "smiles": "CCCC1(CNC1)C2=CC=CC=C2", + "cid": 23635, + "name": "Compound_23635", + "mw": 175.28 + }, + { + "smiles": "CC(C)C1(CNC1)C2=CC=CC=C2", + "cid": 23636, + "name": "Compound_23636", + "mw": 175.28 + }, + { + "smiles": "CCCCC1(CNC1)C2=CC=CC=C2", + "cid": 23637, + "name": "Compound_23637", + "mw": 189.3 + }, + { + "smiles": "C1C(CN1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 23638, + "name": "Compound_23638", + "mw": 209.29 + }, + { + "smiles": "C1CCC(CC1)C2(CNC2)C3=CC=CC=C3", + "cid": 23639, + "name": "Compound_23639", + "mw": 215.34 + }, + { + "smiles": "C1C(CN1)(CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 23640, + "name": "Compound_23640", + "mw": 223.32 + }, + { + "smiles": "CCN1CC(C1)(C)C2=CC=CC=C2", + "cid": 23641, + "name": "Compound_23641", + "mw": 175.28 + }, + { + "smiles": "COC1=CC=CC=C1S", + "cid": 23642, + "name": "Compound_23642", + "mw": 140.21 + }, + { + "smiles": "C[N+](C)(C)C1CCC(CC1)C(C2=CC=CS2)(C3=CC=CS3)O.[Br-]", + "cid": 23643, + "name": "Compound_23643", + "mw": 416.45 + }, + { + "smiles": "C1=CC(=C2C(=C1)SC3=C(N2)C=C(C=C3)C(F)(F)F)C(=O)O", + "cid": 23647, + "name": "Compound_23647", + "mw": 311.28 + }, + { + "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1", + "cid": 23648, + "name": "Compound_23648", + "mw": 314.29 + }, + { + "smiles": "CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C=C(C)C", + "cid": 23650, + "name": "Compound_23650", + "mw": 436.55 + }, + { + "smiles": "CC(CC(C)(C)C(C)(C)C)C(C)(C)C", + "cid": 23652, + "name": "Compound_23652", + "mw": 198.39 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(C(C(C(COC(=O)C2=CC=CC=C2)O)O)O)O", + "cid": 23653, + "name": "Compound_23653", + "mw": 390.39 + }, + { + "smiles": "CN(C)N=NC1=CC=CC=C1", + "cid": 23654, + "name": "Compound_23654", + "mw": 149.2 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH+](C)C.[Cl-]", + "cid": 23655, + "name": "Compound_23655", + "mw": 311.9 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)CN(C)C", + "cid": 23656, + "name": "Compound_23656", + "mw": 275.44 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)C[NH3+].[Cl-]", + "cid": 23657, + "name": "Compound_23657", + "mw": 283.84 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)CN", + "cid": 23658, + "name": "Compound_23658", + "mw": 247.38 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl", + "cid": 23659, + "name": "Compound_23659", + "mw": 336.26 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)CC(=O)N", + "cid": 23660, + "name": "Compound_23660", + "mw": 175.23 + }, + { + "smiles": "C1CCC2(CC1)CC(=O)OC2", + "cid": 23661, + "name": "Compound_23661", + "mw": 154.21 + }, + { + "smiles": "CN1CCCC1C2=CNC3=CC=CC=C32", + "cid": 23662, + "name": "Compound_23662", + "mw": 200.28 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O", + "cid": 23664, + "name": "Compound_23664", + "mw": 823.16 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[NH3+])OCC[NH+](C(C)C)C(C)C.[Cl-].[Cl-]", + "cid": 23665, + "name": "Compound_23665", + "mw": 379.37 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)N)OCCN(C(C)C)C(C)C", + "cid": 23666, + "name": "Compound_23666", + "mw": 306.45 + }, + { + "smiles": "CCCC(C1=CC=CC=C1OCC[NH+](C(C)C)C(C)C)O.[Cl-]", + "cid": 23667, + "name": "Compound_23667", + "mw": 329.91 + }, + { + "smiles": "CCCC(C1=CC=CC=C1OCCN(C(C)C)C(C)C)O", + "cid": 23668, + "name": "Compound_23668", + "mw": 293.45 + }, + { + "smiles": "C1CN(CCN1CCC2=NNN=N2)C3=CC=CC=C3", + "cid": 23669, + "name": "Compound_23669", + "mw": 258.33 + }, + { + "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1", + "cid": 23670, + "name": "Compound_23670", + "mw": 330.29 + }, + { + "smiles": "CC(C(=O)OC)NC(=O)C1=CC=CC=C1", + "cid": 23671, + "name": "Compound_23671", + "mw": 207.23 + }, + { + "smiles": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 23672, + "name": "Compound_23672", + "mw": 563.65 + }, + { + "smiles": "CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2", + "cid": 23674, + "name": "Compound_23674", + "mw": 253.28 + }, + { + "smiles": "CC1CCCCN1N=O", + "cid": 23677, + "name": "Compound_23677", + "mw": 128.18 + }, + { + "smiles": "C(CNC(=O)CI)NC(=O)CI", + "cid": 23678, + "name": "Compound_23678", + "mw": 395.97 + }, + { + "smiles": "C[NH+](CCOC(=O)CI)CCOC(=O)CI.[I-]", + "cid": 23679, + "name": "Compound_23679", + "mw": 582.94 + }, + { + "smiles": "CN(CCOC(=O)CI)CCOC(=O)CI", + "cid": 23680, + "name": "Compound_23680", + "mw": 455.03 + }, + { + "smiles": "C(C(COC(=O)CI)OC(=O)CI)OC(=O)CI", + "cid": 23681, + "name": "Compound_23681", + "mw": 595.89 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)[O-])Cl.C1=CC=C(C(=C1)C(=O)[O-])Cl.[Ni+2]", + "cid": 23682, + "name": "Compound_23682", + "mw": 369.81 + }, + { + "smiles": "CCOCC=CCOCC", + "cid": 23683, + "name": "Compound_23683", + "mw": 144.21 + }, + { + "smiles": "C1CN=C([NH2+]1)SCC2=CC(=CC=C2)Cl.[Br-]", + "cid": 23684, + "name": "Compound_23684", + "mw": 307.64 + }, + { + "smiles": "C1CN=C(N1)SCC2=CC(=CC=C2)Cl", + "cid": 23685, + "name": "Compound_23685", + "mw": 226.73 + }, + { + "smiles": "CC1=NC2=CC=CC=C2N=C1", + "cid": 23686, + "name": "Compound_23686", + "mw": 144.18 + }, + { + "smiles": "C(C(C(C(C(CCl)O)O)O)O)Cl", + "cid": 23687, + "name": "Compound_23687", + "mw": 219.06 + }, + { + "smiles": "CCCCOCCOC(=O)C=C", + "cid": 23688, + "name": "Compound_23688", + "mw": 172.22 + }, + { + "smiles": "COC1=NC(=NC(=N1)N)Cl", + "cid": 23689, + "name": "Compound_23689", + "mw": 160.56 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCNC)C)C)C", + "cid": 23691, + "name": "Compound_23691", + "mw": 235.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C4=C5C(=C3)C=CC6=C5C(=CC=C6)C=C4", + "cid": 23692, + "name": "Compound_23692", + "mw": 304.35 + }, + { + "smiles": "CN(C)CCS(=O)(=O)C1C2=CC=CC=C2C=CC3=CC=CC=C13", + "cid": 23693, + "name": "Compound_23693", + "mw": 327.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CCNN", + "cid": 23694, + "name": "Compound_23694", + "mw": 290.39 + }, + { + "smiles": "CN(C)CCOCCS(=O)(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 23695, + "name": "Compound_23695", + "mw": 347.48 + }, + { + "smiles": "CN(C)CCS(=O)(=O)C1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 23696, + "name": "Compound_23696", + "mw": 329.47 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(N1)CCCC2=O)C", + "cid": 23697, + "name": "Compound_23697", + "mw": 221.26 + }, + { + "smiles": "CC1=C(N(C2=C1C(=O)CCC2)C)C", + "cid": 23698, + "name": "Compound_23698", + "mw": 177.25 + }, + 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"smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)CN(C)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O", + "cid": 23707, + "name": "Compound_23707", + "mw": 952.14 + }, + { + "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)CN(C)C)CC)OC)C(=O)OC)O", + "cid": 23708, + "name": "Compound_23708", + "mw": 854.06 + }, + { + "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].CCCCCCOP(=S)(OCCCCCC)[S-].[Zn+2]", + "cid": 23709, + "name": "Compound_23709", + "mw": 660.28 + }, + { + "smiles": "CC(C)COC(=O)C=CC(=O)OCC(C)C", + "cid": 23710, + "name": "Compound_23710", + "mw": 228.29 + }, + { + "smiles": "CC(C)OC(=O)C=CC(=O)OC(C)C", + "cid": 23711, + "name": "Compound_23711", + "mw": 200.23 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)Cl", + "cid": 23712, + "name": "Compound_23712", + "mw": 229.72 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Br", + "cid": 23713, + "name": "Compound_23713", + "mw": 261.12 + }, + { + "smiles": "COC(=O)C1=C(C(=CC(=C1)Cl)N)Cl", + "cid": 23714, + "name": "Compound_23714", + "mw": 220.06 + }, + { + "smiles": "CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl", + "cid": 23715, + "name": "Compound_23715", + "mw": 239.75 + }, + { + "smiles": "CCCCCCCCCCOC", + "cid": 23716, + "name": "Compound_23716", + "mw": 172.31 + }, + { + "smiles": "CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC", + "cid": 23717, + "name": "Compound_23717", + "mw": 304.35 + }, + { + "smiles": "CCC(C)(C(C)(C)C)O", + "cid": 23718, + "name": "Compound_23718", + "mw": 130.23 + }, + { + "smiles": "COC1=CN=CC=C1", + "cid": 23719, + "name": "Compound_23719", + "mw": 109.13 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C3=CC=C(C=C3)Cl)Cl", + "cid": 23720, + "name": "Compound_23720", + "mw": 317.18 + }, + { + "smiles": "CC[N+](C)(CC)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[I-]", + "cid": 23721, + "name": "Compound_23721", + "mw": 452.38 + }, + { + "smiles": "C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 23723, + "name": "Compound_23723", + "mw": 302.11 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(C)C(=O)C", + "cid": 23724, + "name": "Compound_23724", + "mw": 193.25 + }, + { + "smiles": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O", + "cid": 23725, + "name": "Compound_23725", + "mw": 358.3 + }, + { + "smiles": "CCCCOC(=O)C=CC", + "cid": 23726, + "name": "Compound_23726", + "mw": 142.2 + }, + { + "smiles": "CN(C)CCN1CCN(C1=O)C2=CC(=CC=C2)Cl.Cl", + "cid": 23727, + "name": "Compound_23727", + "mw": 304.22 + }, + { + "smiles": "CN(C)CCN1CCN(C1=O)C2=CC(=CC=C2)Cl", + "cid": 23728, + "name": "Compound_23728", + "mw": 267.76 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)[N+](=O)[O-]", + "cid": 23729, + "name": "Compound_23729", + "mw": 210.19 + }, + { + "smiles": "CC1=CC=CC=C1OC(=O)N(C)C", + "cid": 23730, + "name": "Compound_23730", + "mw": 179.22 + }, + { + "smiles": "CCOP(=O)(CC)O", + "cid": 23731, + "name": "Compound_23731", + "mw": 138.1 + }, + { + "smiles": "CCCC(=O)CC(=O)C", + "cid": 23732, + "name": "Compound_23732", + "mw": 128.17 + }, + { + "smiles": "CCCCCCCCCCOC(=S)S", + "cid": 23734, + "name": "Compound_23734", + "mw": 234.43 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCCCNC3=CC=CC=C3)N)N", + "cid": 23735, + "name": "Compound_23735", + "mw": 434.5 + }, + { + "smiles": "C[S+](C)CCC(=O)[O-]", + "cid": 23736, + "name": "Compound_23736", + "mw": 134.2 + }, + { + "smiles": "CCCCON=C(C)C1CC2=CC=CC=C12", + "cid": 23738, + "name": "Compound_23738", + "mw": 217.31 + }, + { + "smiles": "CC(CC1=CC=CC=C1)CC(=O)O", + "cid": 23739, + "name": "Compound_23739", + "mw": 178.23 + }, + { + "smiles": "CCCCCCCCCCCCCCC1CO1", + "cid": 23741, + "name": "Compound_23741", + "mw": 240.43 + }, + { + "smiles": "CC(C)(C#N)C#N", + "cid": 23742, + "name": "Compound_23742", + "mw": 94.12 + }, + { + "smiles": "CC1(CCCO1)O", + "cid": 23743, + "name": "Compound_23743", + "mw": 102.13 + }, + { + "smiles": "CCC[Si](CCC)(CCC)S[Si](CCC)(CCC)CCC", + "cid": 23744, + "name": "Compound_23744", + "mw": 346.77 + }, + { + "smiles": "C1C(O1)COCCN(CCOCC2CO2)C3=CC=CC=C3", + "cid": 23745, + "name": "Compound_23745", + "mw": 293.36 + }, + { + "smiles": "C1(C(C(C(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 23746, + "name": "Compound_23746", + "mw": 450.14 + }, + { + "smiles": "C[C@]1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C6=CC=CC=C6", + "cid": 23747, + "name": "Compound_23747", + "mw": 496.58 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O", + "cid": 23749, + "name": "Compound_23749", + "mw": 430.08 + }, + { + "smiles": "C1=CC=C(C(=C1)N=NC2=CC=CC=C2Cl)Cl", + "cid": 23750, + "name": "Compound_23750", + "mw": 251.12 + }, + { + "smiles": "CCOP(=O)(OCC)OC(=O)C1=CC=CC=C1", + "cid": 23751, + "name": "Compound_23751", + "mw": 258.21 + }, + { + "smiles": "CN(C)C(=O)CCC(=O)N(C)C", + "cid": 23752, + "name": "Compound_23752", + "mw": 172.23 + }, + { + "smiles": "C(=O)(C(=O)O)O.NN.NN", + "cid": 23753, + "name": "Compound_23753", + "mw": 154.13 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC2=C(C=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O)N", + "cid": 23755, + "name": "Compound_23755", + "mw": 370.41 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC", + "cid": 23757, + "name": "Compound_23757", + "mw": 385.42 + }, + { + "smiles": "CC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 23758, + "name": "Compound_23758", + "mw": 413.47 + }, + { + "smiles": "CN(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 23759, + "name": "Compound_23759", + "mw": 385.46 + }, + { + "smiles": "C(#N)C(=C(S)S)C(=O)N", + "cid": 23762, + "name": "Compound_23762", + "mw": 160.22 + }, + { + "smiles": "CC(C)C[Sn](CC(C)C)(CC(C)C)Cl", + "cid": 23763, + "name": "Compound_23763", + "mw": 325.51 + }, + { + "smiles": "CCC[Sn](CCC)(CCC)I", + "cid": 23764, + "name": "Compound_23764", + "mw": 374.88 + }, + { + "smiles": "CCCC[Sn](CCCC)(CCCC)I", + "cid": 23765, + "name": "Compound_23765", + "mw": 416.96 + }, + { + "smiles": "CC(C1=CC=CC=C1)NNC(=O)OC", + "cid": 23766, + "name": "Compound_23766", + "mw": 194.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", + "cid": 23767, + "name": "Compound_23767", + "mw": 420.56 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C=CC3=C2C(=C(C=C3)C)C)C", + "cid": 23769, + "name": "Compound_23769", + "mw": 234.34 + }, + { + "smiles": "C1CNCCC2=C1C3=CC=CC=C3[NH+]2CC4=CC=CC=C4.[Cl-]", + "cid": 23770, + "name": "Compound_23770", + "mw": 312.84 + }, + { + "smiles": "C1CNCCC2=C1C3=CC=CC=C3N2CC4=CC=CC=C4", + "cid": 23771, + "name": "Compound_23771", + "mw": 276.38 + }, + { + "smiles": "CCN(CCN(CC)N=O)N=O", + "cid": 23772, + "name": "Compound_23772", + "mw": 174.2 + }, + { + "smiles": "CC1=NC=CC(=C1)N=NC2=CC=C(C=C2)[N+](C)(C)[O-]", + "cid": 23773, + "name": "Compound_23773", + "mw": 256.31 + }, + { + "smiles": "CC(COC1=CC=CC=C1C(=O)C2=CC=CC=C2)[NH+](C)C.[Cl-]", + "cid": 23774, + "name": "Compound_23774", + "mw": 319.83 + }, + { + "smiles": "CC(COC1=CC=CC=C1C(=O)C2=CC=CC=C2)N(C)C", + "cid": 23775, + "name": "Compound_23775", + "mw": 283.37 + }, + { + "smiles": "CC[NH+](CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 23776, + "name": "Compound_23776", + "mw": 347.89 + }, + { + "smiles": "CCN(CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 23777, + "name": "Compound_23777", + "mw": 311.43 + }, + { + "smiles": "CC[N+](C)(CC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", + "cid": 23778, + "name": "Compound_23778", + "mw": 453.36 + }, + { + "smiles": "CC[N+](C)(CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[I-]", + "cid": 23780, + "name": "Compound_23780", + "mw": 439.38 + }, + { + "smiles": "CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+](C)(C)C(C)(C)C.[I-]", + "cid": 23782, + "name": "Compound_23782", + "mw": 453.41 + }, + { + "smiles": "CC[NH+](CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", + "cid": 23784, + "name": "Compound_23784", + "mw": 333.9 + }, + { + "smiles": "CCN(CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2", + "cid": 23785, + "name": "Compound_23785", + "mw": 297.44 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+](C)(C)C", + "cid": 23786, + "name": "Compound_23786", + "mw": 455.62 + }, + { + "smiles": "CC[NH+](CCO)CC1=CSC2=C1C=C(C=C2)C.[Cl-]", + "cid": 23788, + "name": "Compound_23788", + "mw": 285.84 + }, + { + "smiles": "CCN(CCO)CC1=CSC2=C1C=C(C=C2)C", + "cid": 23789, + "name": "Compound_23789", + "mw": 249.38 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CSC2=CC=CC=C21.[Cl-]", + "cid": 23790, + "name": "Compound_23790", + "mw": 290.26 + }, + { + "smiles": "CCN(CCCl)CC1=CSC2=CC=CC=C21", + "cid": 23791, + "name": "Compound_23791", + "mw": 253.8 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CSC2=C1C=C(C=C2)Br.[Cl-]", + "cid": 23792, + "name": "Compound_23792", + "mw": 369.15 + }, + { + "smiles": "CCN(CCCl)CC1=CSC2=C1C=C(C=C2)Br", + "cid": 23793, + "name": "Compound_23793", + "mw": 332.69 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", + "cid": 23794, + "name": "Compound_23794", + "mw": 295.84 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=CSC3=CC=CC=C32", + "cid": 23795, + "name": "Compound_23795", + "mw": 259.37 + }, + { + "smiles": "C1CC[NH+](C1)CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", + "cid": 23796, + "name": "Compound_23796", + "mw": 281.81 + }, + { + "smiles": "C1CCN(C1)CC(=O)C2=CSC3=CC=CC=C32", + "cid": 23797, + "name": "Compound_23797", + "mw": 245.35 + }, + { + "smiles": "C1COCC[NH+]1CC(=O)C2=CSC3=CC=CC=C32.[Cl-]", + "cid": 23798, + "name": "Compound_23798", + "mw": 297.81 + }, + { + "smiles": "C1COCCN1CC(=O)C2=CSC3=CC=CC=C32", + "cid": 23799, + "name": "Compound_23799", + "mw": 261.35 + }, + { + "smiles": "C1CC[NH+](C1)CC(C2=CSC3=CC=CC=C32)O.[Cl-]", + "cid": 23800, + "name": "Compound_23800", + "mw": 283.82 + }, + { + "smiles": "C1CCN(C1)CC(C2=CSC3=CC=CC=C32)O", + "cid": 23801, + "name": "Compound_23801", + "mw": 247.36 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(C3=CSC4=CC=CC=C43)O.[Cl-]", + "cid": 23802, + "name": "Compound_23802", + "mw": 409.98 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C3=CSC4=CC=CC=C43)O", + "cid": 23803, + "name": "Compound_23803", + "mw": 373.52 + }, + { + "smiles": "C[NH+](C)CC(C1=CSC2=CC=CC=C21)Cl.[Cl-]", + "cid": 23804, + "name": "Compound_23804", + "mw": 276.23 + }, + { + "smiles": "CN(C)CC(C1=CSC2=CC=CC=C21)Cl", + "cid": 23805, + "name": "Compound_23805", + "mw": 239.77 + }, + { + "smiles": "CC1=CC(=CC(=[N+]1[O-])C)N=NC2=CC=C(C=C2)N(C)C", + "cid": 23806, + "name": "Compound_23806", + "mw": 270.34 + }, + { + "smiles": "CC(=O)NC1=NC(=CS1)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 23807, + "name": "Compound_23807", + "mw": 279.28 + }, + { + "smiles": "C1C2=C3C(=CC=C4C3=C(C=C2)C5=CC=CC=C5C4)C6=CC=CC=C61", + "cid": 23808, + "name": "Compound_23808", + "mw": 304.39 + }, + { + "smiles": "C1CC[NH+](CC1)CC2CCC3=CC=CC=C3C2=O.[Cl-]", + "cid": 23809, + "name": "Compound_23809", + "mw": 279.81 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1C[NH+]3CCOCC3.[Cl-]", + "cid": 23810, + "name": "Compound_23810", + "mw": 281.78 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1CN3CCOCC3", + "cid": 23811, + "name": "Compound_23811", + "mw": 245.32 + }, + { + "smiles": "CN(C)CC1CCC2=CC=CC=C2C1=O", + "cid": 23812, + "name": "Compound_23812", + "mw": 203.28 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C=[N+]1C)O)O.[Cl-]", + "cid": 23813, + "name": "Compound_23813", + "mw": 227.69 + }, + { + "smiles": "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S", + "cid": 23815, + "name": "Compound_23815", + "mw": 282.39 + }, + { + "smiles": "CCOC1=C(C=C2C[NH+](CCC2=C1)C)OC.[Cl-]", + "cid": 23816, + "name": "Compound_23816", + "mw": 257.76 + }, + { + "smiles": "CCOC1=C(C=C2CN(CCC2=C1)C)OC", + "cid": 23817, + "name": "Compound_23817", + "mw": 221.3 + }, + { + "smiles": "C(CCCN=C(N)N)CCN=C(N)N", + "cid": 23819, + "name": "Compound_23819", + "mw": 200.29 + }, + { + "smiles": "CC12CCC3C(C1CC[C@]2(CC=C)O)CCC4=CC(=O)CCC34", + "cid": 23820, + "name": "Compound_23820", + "mw": 314.47 + }, + { + "smiles": "CC(C)C1C(=O)N(C(=O)N(C1=O)C)C", + "cid": 23821, + "name": "Compound_23821", + "mw": 198.22 + }, + { + "smiles": "CC1=C(C(=C(C=C1)Cl)Cl)Cl", + "cid": 23823, + "name": "Compound_23823", + "mw": 195.48 + }, + { + "smiles": "CC#C[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", + "cid": 23824, + "name": "Compound_23824", + "mw": 312.45 + }, + { + "smiles": "CCOC1CC1(Cl)Cl", + "cid": 23826, + "name": "Compound_23826", + "mw": 155.02 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)OC", + "cid": 23827, + "name": "Compound_23827", + "mw": 164.2 + }, + { + "smiles": "C1(=NC(=[NH2+])SS1)N.[Br-]", + "cid": 23828, + "name": "Compound_23828", + "mw": 214.11 + }, + { + "smiles": "C1(=NC(=N)SS1)N", + "cid": 23829, + "name": "Compound_23829", + "mw": 133.2 + }, + { + "smiles": "C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]", + "cid": 23830, + "name": "Compound_23830", + "mw": 238.31 + }, + { + "smiles": "C1CN(CCN1CCO)CCS(=O)(=O)O", + "cid": 23831, + "name": "Compound_23831", + "mw": 238.31 + }, + { + "smiles": "CCCCCC=CC(=O)OCC", + "cid": 23832, + "name": "Compound_23832", + "mw": 170.25 + }, + { + "smiles": "CCCCCC=CCCC(=O)OC", + "cid": 23833, + "name": "Compound_23833", + "mw": 184.28 + }, + { + "smiles": "CCCCCC=CCCC(=O)OCC", + "cid": 23834, + "name": "Compound_23834", + "mw": 198.31 + }, + { + "smiles": "CC1=NN(C(=C1)OCC[N+](C)(C)C)CC2=CC=CC=C2.[I-]", + "cid": 23835, + "name": "Compound_23835", + "mw": 401.29 + }, + { + "smiles": "C(C[Se][Se]CCC(=O)O)C(=O)O", + "cid": 23837, + "name": "Compound_23837", + "mw": 304.06 + }, + { + "smiles": "CC1=C2C=CC3=C(C=CC=C3C2=CC=C1)C", + "cid": 23838, + "name": "Compound_23838", + "mw": 206.29 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3SC2=CC=C1", + "cid": 23839, + "name": "Compound_23839", + "mw": 198.29 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1[N+](=O)[O-]", + "cid": 23840, + "name": "Compound_23840", + "mw": 196.16 + }, + { + "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C(CO)[NH3+]", + "cid": 23841, + "name": "Compound_23841", + "mw": 330.6 + }, + { + "smiles": "CC(C)NCC(C1=CC=C(C=C1)O)O", + "cid": 23843, + "name": "Compound_23843", + "mw": 195.26 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC=C(C=C1)O)O", + "cid": 23844, + "name": "Compound_23844", + "mw": 209.29 + }, + { + "smiles": "CCCNCC(C1=CC(=C(C=C1)O)O)O", + "cid": 23845, + "name": "Compound_23845", + "mw": 211.26 + }, + { + "smiles": "CCCCCCCC(=O)NO", + "cid": 23846, + "name": "Compound_23846", + "mw": 159.23 + }, + { + "smiles": "CCCC(=O)C(C)C", + "cid": 23847, + "name": "Compound_23847", + "mw": 114.19 + }, + { + "smiles": "C(C(C(=O)O)N)SS(=O)(=O)O", + "cid": 23850, + "name": "Compound_23850", + "mw": 201.22 + }, + { + "smiles": "COC1=CC=CC=C1C(C(C2=CC(=C(C=C2)O)OC)O)OCO", + "cid": 23851, + "name": "Compound_23851", + "mw": 320.34 + }, + { + "smiles": "CCCCCCC(C#C)O", + "cid": 23852, + "name": "Compound_23852", + "mw": 140.23 + }, + { + "smiles": "C[N+](C)(C)CC#C.[I-]", + "cid": 23853, + "name": "Compound_23853", + "mw": 225.07 + }, + { + "smiles": "C[N+](C)(C)CCCCN1CCCC1=O.[I-]", + "cid": 23855, + "name": "Compound_23855", + "mw": 326.22 + }, + { + "smiles": "C[N+](C)(C)CCCCCN1CCCC1=O.[I-]", + "cid": 23857, + "name": "Compound_23857", + "mw": 340.25 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CC=CC(=C2)C", + "cid": 23859, + "name": "Compound_23859", + "mw": 182.27 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 23860, + "name": "Compound_23860", + "mw": 238.33 + }, + { + "smiles": "CC(C)N(CCC1=CNC2=CC=CC=C21)CCO", + "cid": 23861, + "name": "Compound_23861", + "mw": 246.35 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CSC2=C1C=C(C=C2)Cl.[Cl-]", + "cid": 23862, + "name": "Compound_23862", + "mw": 324.7 + }, + { + "smiles": "CCN(CCCl)CC1=CSC2=C1C=C(C=C2)Cl", + "cid": 23863, + "name": "Compound_23863", + "mw": 288.24 + }, + { + "smiles": "C1CC[NH+](CC1)CC(C2=CSC3=CC=CC=C32)O.[Cl-]", + "cid": 23864, + "name": "Compound_23864", + "mw": 297.85 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CSC3=CC=CC=C32)O", + "cid": 23865, + "name": "Compound_23865", + "mw": 261.39 + }, + { + "smiles": "CC(C)C(C)C=C", + "cid": 23866, + "name": "Compound_23866", + "mw": 98.19 + }, + { + "smiles": "C[NH+](C)CC(=O)C1=CSC2=CC=CC=C21.[Cl-]", + "cid": 23867, + "name": "Compound_23867", + "mw": 255.77 + }, + { + "smiles": "CN(C)CC(=O)C1=CSC2=CC=CC=C21", + "cid": 23868, + "name": "Compound_23868", + "mw": 219.31 + }, + { + "smiles": "C1COCC[NH+]1CC(C2=CSC3=CC=CC=C32)O.[Cl-]", + "cid": 23869, + "name": "Compound_23869", + "mw": 299.82 + }, + { + "smiles": "C1COCCN1CC(C2=CSC3=CC=CC=C32)O", + "cid": 23870, + "name": "Compound_23870", + "mw": 263.36 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(Cl)Cl", + "cid": 23871, + "name": "Compound_23871", + "mw": 339.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC1CO1", + "cid": 23872, + "name": "Compound_23872", + "mw": 268.48 + }, + { + "smiles": "CCC1C(=O)N(C(=O)N(C1=O)C)C", + "cid": 23873, + "name": "Compound_23873", + "mw": 184.19 + }, + { + "smiles": "CCCCC1C(=O)N(C(=O)N(C1=O)C)C", + "cid": 23874, + "name": "Compound_23874", + "mw": 212.25 + }, + { + "smiles": "CCC(C)C1C(=O)N(C(=O)N(C1=O)C)C", + "cid": 23875, + "name": "Compound_23875", + "mw": 212.25 + }, + { + "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)C2CCCCC2", + "cid": 23876, + "name": "Compound_23876", + "mw": 238.29 + }, + { + "smiles": "CN(C)CCC1(C=CC2=CC=CC=C21)C3=CC=CC=C3", + "cid": 23878, + "name": "Compound_23878", + "mw": 263.38 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C#CC(=O)O", + "cid": 23879, + "name": "Compound_23879", + "mw": 180.59 + }, + { + "smiles": "CC1=CC(=C2C(=C1)C=CC3=CC(=CC(=C32)C)C)C", + "cid": 23880, + "name": "Compound_23880", + "mw": 234.34 + }, + { + "smiles": "CCCCCCCCCOC(=O)CS", + "cid": 23882, + "name": "Compound_23882", + "mw": 218.36 + }, + { + "smiles": "CC(C)OC(=O)C(=O)NC1=CC(=CC=C1)Cl", + "cid": 23883, + "name": "Compound_23883", + "mw": 241.67 + }, + { + "smiles": "CC1(COC(OC1)C2=CC=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 23884, + "name": "Compound_23884", + "mw": 257.67 + }, + { + "smiles": "CCN(CCOC)C(=O)C", + "cid": 23885, + "name": "Compound_23885", + "mw": 145.2 + }, + { + "smiles": "CC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 23886, + "name": "Compound_23886", + "mw": 320.17 + }, + { + "smiles": "C(C(C(=O)O)OC(CC(=O)O)C(=O)O)C(=O)O", + "cid": 23887, + "name": "Compound_23887", + "mw": 250.16 + }, + { + "smiles": "C(CCCCC[NH3+])CCCC[NH3+].[Cl-].[Cl-]", + "cid": 23888, + "name": "Compound_23888", + "mw": 245.24 + }, + { + "smiles": "CCCCCCCOCCO", + "cid": 23889, + "name": "Compound_23889", + "mw": 160.26 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O", + "cid": 23890, + "name": "Compound_23890", + "mw": 385.42 + }, + { + "smiles": "CCC1=NC=NN1", + "cid": 23891, + "name": "Compound_23891", + "mw": 97.12 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl", + "cid": 23892, + "name": "Compound_23892", + "mw": 360.12 + }, + { + "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]", + "cid": 23893, + "name": "Compound_23893", + "mw": 498.41 + }, + { + "smiles": "CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]", + "cid": 23894, + "name": "Compound_23894", + "mw": 249.99 + }, + { + "smiles": "CN1CCN(C1=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.Cl.Cl", + "cid": 23895, + "name": "Compound_23895", + "mw": 559.01 + }, + { + "smiles": "CN1CCN(C1=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", + "cid": 23896, + "name": "Compound_23896", + "mw": 486.09 + }, + { + "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C", + "cid": 23897, + "name": "Compound_23897", + "mw": 276.38 + }, + { + "smiles": "CC(=O)N(C)N=O", + "cid": 23898, + "name": "Compound_23898", + "mw": 102.09 + }, + { + "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)[O-])C)C)C2C1)C)C)C(=O)[O-].[Na+].[Na+]", + "cid": 23899, + "name": "Compound_23899", + "mw": 614.73 + }, + { + "smiles": "C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C)C(=O)O", + "cid": 23900, + "name": "Compound_23900", + "mw": 570.77 + }, + { + "smiles": "C1C(C2CC(C3(C2C1C4C3(C4(Cl)Cl)Cl)Cl)(Cl)Cl)C=O", + "cid": 23901, + "name": "Compound_23901", + "mw": 382.93 + }, + { + "smiles": "CCCCN(CCCC)N", + "cid": 23902, + "name": "Compound_23902", + "mw": 144.26 + }, + { + "smiles": "CCC=NNCC", + "cid": 23903, + "name": "Compound_23903", + "mw": 100.16 + }, + { + "smiles": "C(C(CCl)O)N1C(=O)N(C(=O)N(C1=O)CC(CCl)O)CC(CCl)O", + "cid": 23904, + "name": "Compound_23904", + "mw": 406.65 + }, + { + "smiles": "C1=CC(=CN=C1)C=C(C#N)C#N", + "cid": 23905, + "name": "Compound_23905", + "mw": 155.16 + }, + { + "smiles": "CCCCC(CC)COC(=O)C(CC)CCCC", + "cid": 23906, + "name": "Compound_23906", + "mw": 256.43 + }, + { + "smiles": "C1CN1C(=O)CCCCCCC(=O)N2CC2", + "cid": 23907, + "name": "Compound_23907", + "mw": 224.3 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)N", + "cid": 23908, + "name": "Compound_23908", + "mw": 201.23 + }, + { + "smiles": "C[NH+](C)CCCC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", + "cid": 23909, + "name": "Compound_23909", + "mw": 331.89 + }, + { + "smiles": "CN(C)CCCC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", + "cid": 23910, + "name": "Compound_23910", + "mw": 295.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2N)C=CC5=CC=CC(=C54)C=C3", + "cid": 23911, + "name": "Compound_23911", + "mw": 267.33 + }, + { + "smiles": "CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C", + "cid": 23914, + "name": "Compound_23914", + "mw": 264.33 + }, + { + "smiles": "CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC", + "cid": 23915, + "name": "Compound_23915", + "mw": 432.51 + }, + { + "smiles": "CCCCC=CCCCC", + "cid": 23916, + "name": "Compound_23916", + "mw": 140.27 + }, + { + "smiles": "C[N+](C)(C)CCCN1CCCC1=O.[I-]", + "cid": 23917, + "name": "Compound_23917", + "mw": 312.19 + }, + { + "smiles": "CCN(CC)CC[NH2+]C(C1=CC=CC=C1)C(=O)OCCC(C)C.[Cl-]", + "cid": 23919, + "name": "Compound_23919", + "mw": 356.94 + }, + { + "smiles": "CC12CCC3C(C1CCC2S)CCC4=C3C=CC(=C4)O", + "cid": 23920, + "name": "Compound_23920", + "mw": 288.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CC(=O)[O-]", + "cid": 23921, + "name": "Compound_23921", + "mw": 363.59 + }, + { + "smiles": "CCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC.[Cl-].[Cl-]", + "cid": 23922, + "name": "Compound_23922", + "mw": 557.69 + }, + { + "smiles": "C[PbH](C)C", + "cid": 24003, + "name": "Compound_24003", + "mw": 253.31 + }, + { + "smiles": "C[C@@H]1CCCC[C@H]1O", + "cid": 24004, + "name": "Compound_24004", + "mw": 114.19 + }, + { + "smiles": "CC1CCC[C@H](C1)O", + "cid": 24005, + "name": "Compound_24005", + "mw": 114.19 + }, + { + "smiles": "C[C@H]1CCCC[C@H]1O", + "cid": 24006, + "name": "Compound_24006", + "mw": 114.19 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=C", + "cid": 24017, + "name": "Compound_24017", + "mw": 162.19 + }, + { + "smiles": "CCC(C1=CC=CC=C1OC)O", + "cid": 24018, + "name": "Compound_24018", + "mw": 166.22 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1OP(=S)(OCC)OCC", + "cid": 24019, + "name": "Compound_24019", + "mw": 318.33 + }, + { + "smiles": "CCC(C)C(=O)OCC", + "cid": 24020, + "name": "Compound_24020", + "mw": 130.19 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)C3=CC=CC=C3.[Cl-]", + "cid": 24021, + "name": "Compound_24021", + "mw": 269.77 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)C3=CC=CC=C3", + "cid": 24022, + "name": "Compound_24022", + "mw": 233.31 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(Cl)Cl)Cl", + "cid": 24023, + "name": "Compound_24023", + "mw": 306.02 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.[Cl-]", + "cid": 24024, + "name": "Compound_24024", + "mw": 380.32 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 24025, + "name": "Compound_24025", + "mw": 343.85 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl.[Cl-]", + "cid": 24026, + "name": "Compound_24026", + "mw": 414.76 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", + "cid": 24027, + "name": "Compound_24027", + "mw": 378.3 + }, + { + "smiles": "COC1=CC=C(C=C1)C2(OCC(O2)C3CCCC[NH2+]3)C4=CC=C(C=C4)OC.[Cl-]", + "cid": 24028, + "name": "Compound_24028", + "mw": 405.92 + }, + { + "smiles": "COC1=CC=C(C=C1)C2(OCC(O2)C3CCCCN3)C4=CC=C(C=C4)OC", + "cid": 24029, + "name": "Compound_24029", + "mw": 369.46 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC(O2)CC3=CC=CC=C3.[Cl-]", + "cid": 24030, + "name": "Compound_24030", + "mw": 283.8 + }, + { + "smiles": "C1CCNC(C1)C2COC(O2)CC3=CC=CC=C3", + "cid": 24031, + "name": "Compound_24031", + "mw": 247.34 + }, + { + "smiles": "C1CCC(CC1)C2(OCC(O2)C3CCCC[NH2+]3)C4CCCCC4.[Cl-]", + "cid": 24032, + "name": "Compound_24032", + "mw": 357.97 + }, + { + "smiles": "C1CCC(CC1)C2(OCC(O2)C3CCCCN3)C4CCCCC4", + "cid": 24033, + "name": "Compound_24033", + "mw": 321.51 + }, + { + "smiles": "CC(C[NH2+]C)CN1CCCCCC2=CC=CC=C21.[Cl-]", + "cid": 24034, + "name": "Compound_24034", + "mw": 282.86 + }, + { + "smiles": "CC(CNC)CN1CCCCCC2=CC=CC=C21", + "cid": 24035, + "name": "Compound_24035", + "mw": 246.4 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=O)NC(=O)N2", + "cid": 24036, + "name": "Compound_24036", + "mw": 189.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)[S-].C1=CC=C(C=C1)C(=O)[S-].[Zn+2]", + "cid": 24037, + "name": "Compound_24037", + "mw": 339.76 + }, + { + "smiles": "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC34C)C", + "cid": 24038, + "name": "Compound_24038", + "mw": 300.44 + }, + { + "smiles": "CN1CCC(CC1)N2C(=O)C(=C(N2)CC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 24039, + "name": "Compound_24039", + "mw": 347.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", + "cid": 24040, + "name": "Compound_24040", + "mw": 675.74 + }, + { + "smiles": "CC1C2=NC(=NC2=C(N(C1=O)C)[O-])Br.CC(C)(CO)[NH3+]", + "cid": 24042, + "name": "Compound_24042", + "mw": 347.21 + }, + { + "smiles": "CC1C2=C(C(=O)N(C1=O)C)N=C(N2)Br", + "cid": 24043, + "name": "Compound_24043", + "mw": 258.07 + }, + { + "smiles": "CCCCOC(=O)C1=CC2=CC=CC=C2OC1=O", + "cid": 24044, + "name": "Compound_24044", + "mw": 246.26 + }, + { + "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)Cl", + "cid": 24045, + "name": "Compound_24045", + "mw": 197.66 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N", + "cid": 24046, + "name": "Compound_24046", + "mw": 293.37 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O", + "cid": 24047, + "name": "Compound_24047", + "mw": 209.2 + }, + { + "smiles": "CC1=C(N=CN1C)[N+](=O)[O-]", + "cid": 24048, + "name": "Compound_24048", + "mw": 141.13 + }, + { + "smiles": "CCN(CCOC1=CC=CC=C1)C(=O)C", + "cid": 24049, + "name": "Compound_24049", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N=NC3=CC=CC=C3", + "cid": 24050, + "name": "Compound_24050", + "mw": 258.32 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NN", + "cid": 24051, + "name": "Compound_24051", + "mw": 166.18 + }, + { + "smiles": "C[NH+](C)CC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 24052, + "name": "Compound_24052", + "mw": 273.81 + }, + { + "smiles": "CN(C)CC=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 24053, + "name": "Compound_24053", + "mw": 237.35 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=C1)C3=CC=CC=C3", + "cid": 24054, + "name": "Compound_24054", + "mw": 206.29 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)O", + "cid": 24055, + "name": "Compound_24055", + "mw": 158.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)C(=O)O", + "cid": 24056, + "name": "Compound_24056", + "mw": 222.24 + }, + { + "smiles": "C1=CC(=C2C(=C1)SC(=N2)N)O", + "cid": 24057, + "name": "Compound_24057", + "mw": 166.2 + }, + { + "smiles": "CCCCC(CC)C(=O)NCCCC", + "cid": 24058, + "name": "Compound_24058", + "mw": 199.34 + }, + { + "smiles": "C[NH+](C)CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 24059, + "name": "Compound_24059", + "mw": 300.83 + }, + { + "smiles": "CN(C)CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 24060, + "name": "Compound_24060", + "mw": 264.37 + }, + { + "smiles": "CCCC(=O)OC1=C(C(=C(C=C1Cl)Cl)Cl)Cl", + "cid": 24061, + "name": "Compound_24061", + "mw": 301.98 + }, + { + "smiles": "C1=CC=C(C=C1)CCOC(=O)CCl", + "cid": 24062, + "name": "Compound_24062", + "mw": 198.65 + }, + { + "smiles": "COC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 24063, + "name": "Compound_24063", + "mw": 263.3 + }, + { + "smiles": "C[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)C.[Br-].[Br-]", + "cid": 24064, + "name": "Compound_24064", + "mw": 514.3 + }, + { + "smiles": "C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N", + "cid": 24066, + "name": "Compound_24066", + "mw": 211.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)O", + "cid": 24067, + "name": "Compound_24067", + "mw": 250.26 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", + "cid": 24068, + "name": "Compound_24068", + "mw": 272.35 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", + "cid": 24069, + "name": "Compound_24069", + "mw": 273.33 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N", + "cid": 24070, + "name": "Compound_24070", + "mw": 358.48 + }, + { + "smiles": "C=CCC(CC=C)(C1=CC=C(C=C1)C(=O)NN)C(=O)N", + "cid": 24071, + "name": "Compound_24071", + "mw": 273.34 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCOC(=O)C2=CC=CC=C2C(=O)OCCCC", + "cid": 24072, + "name": "Compound_24072", + "mw": 514.57 + }, + { + "smiles": "C(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", + "cid": 24073, + "name": "Compound_24073", + "mw": 190.11 + }, + { + "smiles": "C(CCC(=O)[O-])CC(=O)[O-].[Mg+2]", + "cid": 24074, + "name": "Compound_24074", + "mw": 168.43 + }, + { + "smiles": "CC1(CO1)COCC2(CO2)C", + "cid": 24075, + "name": "Compound_24075", + "mw": 158.2 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NC.CC1(C(CCC1(C)C(=O)O)C(=O)O)C", + "cid": 24077, + "name": "Compound_24077", + "mw": 365.47 + }, + { + "smiles": "C1CN1CC(C(CN2CC2)O)O", + "cid": 24078, + "name": "Compound_24078", + "mw": 172.23 + }, + { + "smiles": "CCOC(=O)CO.CCOC(=O)C1=CC=CC=C1C(=O)OCC", + "cid": 24079, + "name": "Compound_24079", + "mw": 326.35 + }, + { + "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CC(C)(C)C)O)C)O)F)C", + "cid": 24080, + "name": "Compound_24080", + "mw": 490.61 + }, + { + "smiles": "CCCCCCCCCCCC(=O)O.C(CO)NCCO", + "cid": 24082, + "name": "Compound_24082", + "mw": 305.46 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(O)OCC[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 24088, + "name": "Compound_24088", + "mw": 329.91 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(O)OCCN(C(C)C)C(C)C", + "cid": 24089, + "name": "Compound_24089", + "mw": 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"CCCCCCCCS(=O)(=O)SC", + "cid": 24208, + "name": "Compound_24208", + "mw": 224.39 + }, + { + "smiles": "CCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC", + "cid": 24209, + "name": "Compound_24209", + "mw": 434.8 + }, + { + "smiles": "CN(C1CCCCC1)C2CCCCC2", + "cid": 24210, + "name": "Compound_24210", + "mw": 195.35 + }, + { + "smiles": "CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O", + "cid": 24211, + "name": "Compound_24211", + "mw": 344.32 + }, + { + "smiles": "CC(C(C1COC2=CC=CC=C2O1)O)NCCCOC", + "cid": 24212, + "name": "Compound_24212", + "mw": 281.35 + }, + { + "smiles": "C1=CC(=CC=C1C(CC#N)C2=CC=C(C=C2)N)N", + "cid": 24213, + "name": "Compound_24213", + "mw": 237.31 + }, + { + "smiles": "C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)N(C)C)O)C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C", + "cid": 24214, + "name": "Compound_24214", + "mw": 687.87 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2O", + "cid": 24216, + "name": "Compound_24216", + "mw": 184.24 + }, + { + "smiles": "CCC1=CC=CC=C1C=C", + "cid": 24218, + "name": "Compound_24218", + "mw": 132.21 + }, + { + "smiles": "CC(CCO)(CCO)O", + "cid": 24219, + "name": "Compound_24219", + "mw": 134.18 + }, + { + "smiles": "CC(C(CNCCOC)O)OC1=CC=CC=C1", + "cid": 24220, + "name": "Compound_24220", + "mw": 239.31 + }, + { + "smiles": "CC(C(CNCCCOC)O)OC1=CC=CC=C1", + "cid": 24221, + "name": "Compound_24221", + "mw": 253.34 + }, + { + "smiles": "CC(C)(C(CNCCCOC)O)OC1=CC=CC=C1", + "cid": 24222, + "name": "Compound_24222", + "mw": 267.37 + }, + { + "smiles": "CC(C)(C(CNCCCCOC)O)OC1=CC=CC=C1", + "cid": 24223, + "name": "Compound_24223", + "mw": 281.4 + }, + { + "smiles": "C[NH+](C)CC(C1=CSC2=CC=CC=C21)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 24224, + "name": "Compound_24224", + "mw": 450.43 + }, + { + "smiles": "CN(C)CC(C1=CSC2=CC=CC=C21)O", + "cid": 24225, + "name": "Compound_24225", + "mw": 221.32 + }, + { + "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O", + "cid": 24226, + "name": "Compound_24226", + "mw": 394.49 + }, + { + "smiles": "C(#CCl)Cl", + "cid": 24227, + "name": "Compound_24227", + "mw": 94.93 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O", + "cid": 24228, + "name": "Compound_24228", + "mw": 289.29 + }, + { + "smiles": "C1CCC(C(C1)N(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", + "cid": 24230, + "name": "Compound_24230", + "mw": 390.3 + }, + { + "smiles": "CCCCC(CC)C(=O)O.[Ni]", + "cid": 24231, + "name": "Compound_24231", + "mw": 202.91 + }, + { + "smiles": "CC(C)(C)OCCO", + "cid": 24232, + "name": "Compound_24232", + "mw": 118.18 + }, + { + "smiles": "CC(C(C)Cl)Cl", + "cid": 24233, + "name": "Compound_24233", + "mw": 127.01 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)F.[Cl-]", + "cid": 24234, + "name": "Compound_24234", + "mw": 289.78 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)F", + "cid": 24235, + "name": 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"smiles": "CCCCCCCCSS(=O)(=O)CCCCCCCC", + "cid": 24300, + "name": "Compound_24300", + "mw": 322.58 + }, + { + "smiles": "CC1CN1C(=O)C2=CC(=CC=C2)C(=O)N3CC3C", + "cid": 24301, + "name": "Compound_24301", + "mw": 244.29 + }, + { + "smiles": "CC1=NC2=CC=CC=C2OC1=O", + "cid": 24302, + "name": "Compound_24302", + "mw": 161.16 + }, + { + "smiles": "CC[NH+](CC)C1=NN=C(O1)C2=CC=CC=C2.[Cl-]", + "cid": 24303, + "name": "Compound_24303", + "mw": 253.73 + }, + { + "smiles": "CCN(CC)C1=NN=C(O1)C2=CC=CC=C2", + "cid": 24304, + "name": "Compound_24304", + "mw": 217.27 + }, + { + "smiles": "CCC(CC)C1N=NC(=[NH2+])O1.[Cl-]", + "cid": 24305, + "name": "Compound_24305", + "mw": 191.66 + }, + { + "smiles": "CCC(CC)C1N=NC(=N)O1", + "cid": 24306, + "name": "Compound_24306", + "mw": 155.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(O2)CNC(=O)Cl", + "cid": 24307, + "name": "Compound_24307", + "mw": 237.65 + }, + { + "smiles": "C=C(CCl)C#N", + "cid": 24308, + "name": "Compound_24308", + "mw": 101.54 + }, + { + "smiles": "CCCCC(CC)COC(=O)CS", + "cid": 24309, + "name": "Compound_24309", + "mw": 204.33 + }, + { + "smiles": "C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O", + "cid": 24310, + "name": "Compound_24310", + "mw": 180.16 + }, + { + "smiles": "CCC1=CC2=C(C=CC=N2)C=C1", + "cid": 24311, + "name": "Compound_24311", + "mw": 157.22 + }, + { + "smiles": "CC1=C2C=CC=NC2=CC=C1", + "cid": 24312, + "name": "Compound_24312", + "mw": 143.19 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", + "cid": 24313, + "name": "Compound_24313", + "mw": 338.36 + }, + { + "smiles": "CC(C)(C)OCC1CO1", + "cid": 24314, + "name": "Compound_24314", + "mw": 130.19 + }, + { + "smiles": "CCCCCC(C)N(C)CC#C", + "cid": 24315, + "name": "Compound_24315", + "mw": 167.3 + }, + { + "smiles": "C[C@@H]1CCC[C@H](C1C)C", + "cid": 24317, + "name": "Compound_24317", + "mw": 126.24 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 24318, + "name": "Compound_24318", + 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"smiles": "C1=C(C(=O)NC(=N1)[O-])[N+]#N.O", + "cid": 24327, + "name": "Compound_24327", + "mw": 156.1 + }, + { + "smiles": "CC(=C)C[C@@]1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C)O", + "cid": 24329, + "name": "Compound_24329", + "mw": 368.52 + }, + { + "smiles": "CCCOC(=O)C1=CN=CC=C1", + "cid": 24331, + "name": "Compound_24331", + "mw": 165.19 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N", + "cid": 24332, + "name": "Compound_24332", + "mw": 583.54 + }, + { + "smiles": "CN1C2CC(CC1C3C2O3)OC(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 24337, + "name": "Compound_24337", + "mw": 321.42 + }, + { + "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)I)O", + "cid": 24349, + "name": "Compound_24349", + "mw": 293.06 + }, + { + "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl", + "cid": 24351, + "name": "Compound_24351", + "mw": 376.95 + }, + { + "smiles": "CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", + "cid": 24352, + "name": 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"C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2]", + "cid": 24363, + "name": "Compound_24363", + "mw": 230.19 + }, + { + "smiles": "C1=CC(=C(C=C1Br)[N+](=O)[O-])O", + "cid": 24364, + "name": "Compound_24364", + "mw": 218.01 + }, + { + "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", + "cid": 24365, + "name": "Compound_24365", + "mw": 331.41 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)N=O", + "cid": 24366, + "name": "Compound_24366", + "mw": 179.22 + }, + { + "smiles": "C=C(CN(CC(=C)Cl)NC(=O)CC1=CC=CC=C1)Cl", + "cid": 24367, + "name": "Compound_24367", + "mw": 299.2 + }, + { + "smiles": "C=C(CC(CC(=C)Cl)C(=O)NN)Cl", + "cid": 24368, + "name": "Compound_24368", + "mw": 223.1 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NN=C(CCl)CCl", + "cid": 24369, + "name": "Compound_24369", + "mw": 259.14 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CN2", + "cid": 24370, + "name": "Compound_24370", + "mw": 171.2 + }, + { + "smiles": "CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C", + "cid": 24371, + "name": 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"CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C", + "cid": 24405, + "name": "Compound_24405", + "mw": 335.36 + }, + { + "smiles": "CC(C)CCS(=O)CCC(C)C", + "cid": 24407, + "name": "Compound_24407", + "mw": 190.35 + }, + { + "smiles": "CCNCC(=O)NC1=C(C=CC=C1C)C", + "cid": 24415, + "name": "Compound_24415", + "mw": 206.29 + }, + { + "smiles": "CSC[C@@H](C(=O)O)N", + "cid": 24417, + "name": "Compound_24417", + "mw": 135.19 + }, + { + "smiles": "CC[N+](C)(CC)CCOCCOC(=O)C(C1=CC=CC=C1)[N+]2(CCCCC2)C.[I-].[I-]", + "cid": 24418, + "name": "Compound_24418", + "mw": 646.39 + }, + { + "smiles": "CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C", + "cid": 24420, + "name": "Compound_24420", + "mw": 496.73 + }, + { + "smiles": "CCCCCC[SeH]", + "cid": 24421, + "name": "Compound_24421", + "mw": 165.14 + }, + { + "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Cd+2]", + "cid": 24422, + "name": "Compound_24422", + "mw": 364.73 + }, + { + "smiles": "CC(C)N(C)C1=CC=CC=C1", + "cid": 24423, + "name": "Compound_24423", + "mw": 149.24 + }, + { + "smiles": "CCOC(C)(C)C#C", + "cid": 24426, + "name": "Compound_24426", + "mw": 112.17 + }, + { + "smiles": "CC#CCl", + "cid": 24427, + "name": "Compound_24427", + "mw": 74.51 + }, + { + "smiles": "C1C(=O)N(C(=O)N1)CN(CCCl)CCCl", + "cid": 24428, + "name": "Compound_24428", + "mw": 254.12 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)CN(CCCl)CCCl", + "cid": 24429, + "name": "Compound_24429", + "mw": 289.16 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CO3)C4=CC=CC=C4", + "cid": 24430, + "name": "Compound_24430", + "mw": 299.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4", + "cid": 24431, + "name": "Compound_24431", + "mw": 354.37 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC", + "cid": 24432, + "name": "Compound_24432", + "mw": 399.45 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1N", + "cid": 24433, + "name": 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"name": "Compound_24473", + "mw": 152.24 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=[NH+]C=C3.[Cl-]", + "cid": 24474, + "name": "Compound_24474", + "mw": 272.78 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCC3=CC=NC=C3", + "cid": 24475, + "name": "Compound_24475", + "mw": 236.32 + }, + { + "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCCO", + "cid": 24476, + "name": "Compound_24476", + "mw": 230.26 + }, + { + "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 24483, + "name": "Compound_24483", + "mw": 296.41 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N=C(N)N)N=C(N)N", + "cid": 24484, + "name": "Compound_24484", + "mw": 282.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCCCC)O", + "cid": 24493, + "name": "Compound_24493", + "mw": 949.58 + }, + { + "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)SC", + "cid": 24494, + "name": "Compound_24494", + "mw": 386.59 + }, + { + "smiles": 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"smiles": "CCCCCCCC(CCC(=O)O)O", + "cid": 24514, + "name": "Compound_24514", + "mw": 202.29 + }, + { + "smiles": "CC(C)COC(=O)C1=CC=CC=C1N", + "cid": 24515, + "name": "Compound_24515", + "mw": 193.25 + }, + { + "smiles": "CCCCCCC(=O)OCC(C)C", + "cid": 24516, + "name": "Compound_24516", + "mw": 186.29 + }, + { + "smiles": "CCCCCCCC(CCCC(=O)O)O", + "cid": 24520, + "name": "Compound_24520", + "mw": 216.32 + }, + { + "smiles": "CC(C)OC(=O)C=CC1=CC=CC=C1", + "cid": 24521, + "name": "Compound_24521", + "mw": 190.24 + }, + { + "smiles": "CCOC(=O)C1=CC(=CC=C1)O", + "cid": 24522, + "name": "Compound_24522", + "mw": 166.18 + }, + { + "smiles": "CC=C(C)C(=O)OCC=C(C)CCC=C(C)C", + "cid": 24578, + "name": "Compound_24578", + "mw": 236.35 + }, + { + "smiles": "CCCCCCCCCC1=C(C(=CC(=C1)C)CC2=CC(=CC(=C2O)CCCCCCCCC)C)O", + "cid": 24582, + "name": "Compound_24582", + "mw": 480.78 + }, + { + "smiles": "CCCCCCC(C)C=O", + "cid": 24583, + "name": "Compound_24583", + "mw": 142.24 + }, + { + "smiles": "CC1CCC(C(C1)O)C(=C)C", + "cid": 24585, + "name": "Compound_24585", + "mw": 154.25 + }, + { + "smiles": "CCC(Cl)(Cl)Cl", + "cid": 24622, + "name": "Compound_24622", + "mw": 147.43 + }, + { + "smiles": "C(C(C=O)(Cl)Cl)Cl", + "cid": 24623, + "name": "Compound_24623", + "mw": 161.42 + }, + { + "smiles": "CCOCCC(OCC)OCC", + "cid": 24624, + "name": "Compound_24624", + "mw": 176.26 + }, + { + "smiles": "CCCC(C)COC(=O)C", + "cid": 24625, + "name": "Compound_24625", + "mw": 144.21 + }, + { + "smiles": "CC(=O)OC(C)(C#N)C#N", + "cid": 24626, + "name": "Compound_24626", + "mw": 138.13 + }, + { + "smiles": "C=CC(=O)OCCOCCC#N", + "cid": 24627, + "name": "Compound_24627", + "mw": 169.18 + }, + { + "smiles": "CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC", + "cid": 24628, + "name": "Compound_24628", + "mw": 402.57 + }, + { + "smiles": "CC(C)OC(=O)CCCCCCN", + "cid": 24629, + "name": "Compound_24629", + "mw": 187.28 + }, + { + "smiles": "CC1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCC(N5)C)N", + "cid": 24650, + "name": "Compound_24650", + "mw": 495.59 + }, + { + "smiles": "CCCCSC1=C(C=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C)C", + "cid": 24651, + "name": "Compound_24651", + "mw": 357.56 + }, + { + "smiles": "CCCCSC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)SCCN(C)C", + "cid": 24652, + "name": "Compound_24652", + "mw": 373.63 + }, + { + "smiles": "CCC(F)(Cl)Cl", + "cid": 24653, + "name": "Compound_24653", + "mw": 130.98 + }, + { + "smiles": "CCCBr.CBr.C([N+](=O)[O-])(Cl)(Cl)Cl", + "cid": 24658, + "name": "Compound_24658", + "mw": 382.31 + }, + { + "smiles": "C(=O)(N)[O-].C(=O)(O)[O-].[NH4+].[NH4+]", + "cid": 24660, + "name": "Compound_24660", + "mw": 157.13 + }, + { + "smiles": "CN(C)C(=S)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Na+].[Na+]", + "cid": 24662, + "name": "Compound_24662", + "mw": 332.45 + }, + { + "smiles": 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"smiles": "CCCCCCC(CCCC)COC(=O)C(=C)C", + "cid": 24916, + "name": "Compound_24916", + "mw": 254.41 + }, + { + "smiles": "CCCCCOC(=O)C=CC(=O)OCCCCC", + "cid": 24921, + "name": "Compound_24921", + "mw": 256.34 + }, + { + "smiles": "C(COCCOC(=O)C=CC(=O)O)O", + "cid": 24922, + "name": "Compound_24922", + "mw": 204.18 + }, + { + "smiles": "C(CO)COC(=O)C=CC(=O)O", + "cid": 24923, + "name": "Compound_24923", + "mw": 174.15 + }, + { + "smiles": "CC(=O)OCC1=C([N+](=O)C2=CC=CC=C2N1[O-])COC(=O)C", + "cid": 24944, + "name": "Compound_24944", + "mw": 306.27 + }, + { + "smiles": "CCCCCCCCCC(C)CCCCC", + "cid": 24945, + "name": "Compound_24945", + "mw": 226.45 + }, + { + "smiles": "CCCCNC1CCCCC1", + "cid": 24946, + "name": "Compound_24946", + "mw": 155.28 + }, + { + "smiles": "CCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 24949, + "name": "Compound_24949", + "mw": 207.79 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 24951, + "name": "Compound_24951", + "mw": 235.84 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.[Cl-]", + "cid": 24952, + "name": "Compound_24952", + "mw": 474.3 + }, + { + "smiles": "CCN1C2=CC=CC=C2N=C1[N+](=O)[O-]", + "cid": 24954, + "name": "Compound_24954", + "mw": 191.19 + }, + { + "smiles": "C1=CN=C(N1)C=O", + "cid": 24955, + "name": "Compound_24955", + "mw": 96.09 + }, + { + "smiles": "CCCOC(=O)CF", + "cid": 24957, + "name": "Compound_24957", + "mw": 120.12 + }, + { + "smiles": "CNC1=C(C=C(C=C1)N=NC2=CC=CC=C2)OC", + "cid": 24961, + "name": "Compound_24961", + "mw": 241.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N=O", + "cid": 24971, + "name": "Compound_24971", + "mw": 183.21 + }, + { + "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)[O-])N2C(=C(C(=N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)[O-])C(=O)[O-])[O-].[OH-].[Na+].[Na+].[Cr+3]", + "cid": 24972, + "name": "Compound_24972", + "mw": 607.43 + }, + { + "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O", + "cid": 24973, + "name": "Compound_24973", + "mw": 496.48 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2O)OCO5)OC", + "cid": 24974, + "name": "Compound_24974", + "mw": 353.37 + }, + { + "smiles": "CCOC(=O)CCCCCC#N", + "cid": 24976, + "name": "Compound_24976", + "mw": 169.22 + }, + { + "smiles": "C1CCC(C1)OC2CCCC2", + "cid": 24977, + "name": "Compound_24977", + "mw": 154.25 + }, + { + "smiles": "CCNC(C)C1=CC=CC=C1", + "cid": 24979, + "name": "Compound_24979", + "mw": 149.24 + }, + { + "smiles": "CCCCC(CC)C=CC(=O)C", + "cid": 24980, + "name": "Compound_24980", + "mw": 168.28 + }, + { + "smiles": "CCCC(C)COCCO", + "cid": 24981, + "name": "Compound_24981", + "mw": 146.23 + }, + { + "smiles": "CC(C)CC(C)CC(CC(C)C)OCCO", + "cid": 24982, + "name": "Compound_24982", + "mw": 230.39 + }, + { + "smiles": "CC1COCC(O1)C", + "cid": 24984, + "name": "Compound_24984", + "mw": 116.16 + }, + { + "smiles": "CC[Si](C=C)(Cl)Cl", + "cid": 24985, + "name": "Compound_24985", + "mw": 155.1 + }, + { + "smiles": "CCOC(=O)C1CC2CC1C=C2", + "cid": 24986, + "name": "Compound_24986", + "mw": 166.22 + }, + { + "smiles": "CCCCOC(=O)C1C(O1)C", + "cid": 24987, + "name": "Compound_24987", + "mw": 158.2 + }, + { + "smiles": "CCNC(=O)CC(=O)C", + "cid": 24988, + "name": "Compound_24988", + "mw": 129.16 + }, + { + "smiles": "CCCCC(CC)OCCO", + "cid": 24989, + "name": "Compound_24989", + "mw": 160.26 + }, + { + "smiles": "CCOC(=O)C1CCCCC1C(=O)OCC", + "cid": 24990, + "name": "Compound_24990", + "mw": 228.29 + }, + { + "smiles": "CC=CC(C#C)O", + "cid": 24991, + "name": "Compound_24991", + "mw": 96.13 + }, + { + "smiles": "C(CCl)O[SiH](OCCCl)OCCCl", + "cid": 24993, + "name": "Compound_24993", + "mw": 267.61 + }, + { + "smiles": "CC(CC(OC)OC)OC", + "cid": 24994, + "name": "Compound_24994", + "mw": 148.2 + }, + { + "smiles": "C([C@@H](C(=O)O)N)C(Cl)Cl", + "cid": 24995, + "name": "Compound_24995", + "mw": 172.01 + }, + { + "smiles": "CN(C)CCOC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 24997, + "name": "Compound_24997", + "mw": 281.4 + }, + { + "smiles": "CC(=O)OC(CCl)Cl", + "cid": 24998, + "name": "Compound_24998", + "mw": 157.0 + }, + { + "smiles": "CCOC(=O)CCCCCCl", + "cid": 24999, + "name": "Compound_24999", + "mw": 178.66 + }, + { + "smiles": "CC(C)CC(C)CCCC(C)COC=C", + "cid": 25002, + "name": "Compound_25002", + "mw": 212.38 + }, + { + "smiles": "CC(CCl)(C=O)Cl", + "cid": 25003, + "name": "Compound_25003", + "mw": 141.0 + }, + { + "smiles": "CC(C)CC(CC(C)C)CC(CC(C)C)O", + "cid": 25004, + "name": "Compound_25004", + "mw": 228.42 + }, + { + "smiles": "COCCOC(=O)N(CO)CO", + "cid": 25005, + "name": "Compound_25005", + "mw": 179.17 + }, + { + "smiles": "CCC(C)C(C)CO", + "cid": 25006, + "name": "Compound_25006", + "mw": 116.2 + }, + { + "smiles": "CCOCCOCCOC=C", + "cid": 25008, + "name": "Compound_25008", + "mw": 160.21 + }, + { + "smiles": "CCCC(C)COCCOCCO", + "cid": 25009, + "name": "Compound_25009", + "mw": 190.28 + }, + { + "smiles": "CCCCC(CC)COCC(CC)CCCC", + "cid": 25010, + "name": "Compound_25010", + "mw": 242.45 + }, 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"COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 25021, + "name": "Compound_25021", + "mw": 253.26 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)CC3=CC=CC=C3.[Cl-]", + "cid": 25022, + "name": "Compound_25022", + "mw": 259.78 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CC3=CC=CC=C3", + "cid": 25023, + "name": "Compound_25023", + "mw": 223.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 25026, + "name": "Compound_25026", + "mw": 698.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 25027, + "name": "Compound_25027", + "mw": 654.68 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)N", + "cid": 25028, + "name": "Compound_25028", + "mw": 334.33 + }, + { + "smiles": "C1CC2CC1CC2CNCC3CC4CCC3C4", + "cid": 25029, + "name": "Compound_25029", + "mw": 233.4 + }, + { + "smiles": "B1(OCCO1)CC", + "cid": 25030, + "name": "Compound_25030", + "mw": 99.93 + }, + { + "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)F)C", + "cid": 25031, + "name": "Compound_25031", + "mw": 362.49 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)N", + "cid": 25032, + "name": "Compound_25032", + "mw": 175.19 + }, + { + "smiles": "CC(=O)NC1=NC(=NN1C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 25033, + "name": "Compound_25033", + "mw": 251.2 + }, + { + "smiles": "CC(=O)NC1=NN=C(N1C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 25034, + "name": "Compound_25034", + "mw": 251.2 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)O", + "cid": 25036, + "name": "Compound_25036", + "mw": 292.32 + }, + { + "smiles": "CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 25037, + "name": "Compound_25037", + "mw": 662.64 + }, + { + "smiles": "CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)O)S(=O)(=O)O", + "cid": 25038, + "name": "Compound_25038", + "mw": 618.67 + }, + { + "smiles": "C(CCOC(=O)CS)COC(=O)CS", + "cid": 25040, + "name": "Compound_25040", + "mw": 238.33 + }, + { + "smiles": "CCC1(COC1)CC", + "cid": 25042, + "name": "Compound_25042", + "mw": 114.19 + }, + { + "smiles": "C1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]", + "cid": 25043, + "name": "Compound_25043", + "mw": 199.55 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 25044, + "name": "Compound_25044", + "mw": 260.51 + }, + { + "smiles": "CCCCCCCCCCC(C)O", + "cid": 25045, + "name": "Compound_25045", + "mw": 186.34 + }, + { + "smiles": "CCCCCCCC(CCCC)O", + "cid": 25046, + "name": "Compound_25046", + "mw": 186.34 + }, + { + "smiles": "CCOC(=O)C(CC(C)C)C(=O)OCC", + "cid": 25047, + "name": "Compound_25047", + "mw": 216.28 + }, + { + "smiles": "[CH-]=O.[CH-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co+2]", + "cid": 25049, + "name": "Compound_25049", + "mw": 343.96 + }, + { + "smiles": "C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl", + "cid": 25050, + "name": "Compound_25050", + "mw": 261.67 + }, + { + "smiles": "C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N", + "cid": 25051, + "name": "Compound_25051", + "mw": 225.2 + }, + { + "smiles": "CCCCC(CC)COCCC#N", + "cid": 25053, + "name": "Compound_25053", + "mw": 183.29 + }, + { + "smiles": "CC(CO)OCC(C)OCC(C)OC", + "cid": 25054, + "name": "Compound_25054", + "mw": 206.28 + }, + { + "smiles": "CCCOC(C)CO", + "cid": 25055, + "name": "Compound_25055", + "mw": 118.18 + }, + { + "smiles": "C1CN(C2=CC=CC=C21)CCC3=CC=NC=C3", + "cid": 25056, + "name": "Compound_25056", + "mw": 224.31 + }, + { + "smiles": "C1CCN(CC1)SSN2CCCCC2", + "cid": 25057, + "name": "Compound_25057", + "mw": 232.42 + }, + { + "smiles": "CN(C)CSC1=NC2=CC=CC=C2S1", + "cid": 25058, + "name": "Compound_25058", + "mw": 224.35 + }, + { + "smiles": "C(#N)C(C(=O)N)(Br)Br", + "cid": 25059, + "name": "Compound_25059", + "mw": 241.87 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(C)C2=CC=C(C=C2)CC", + "cid": 25060, + "name": "Compound_25060", + "mw": 238.37 + }, + { + "smiles": "CC(=O)CCCCBr", + "cid": 25061, + "name": "Compound_25061", + "mw": 179.06 + }, + { + "smiles": "CNC(=O)N1C(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])N", + "cid": 25062, + "name": "Compound_25062", + "mw": 252.19 + }, + { + "smiles": "CC1COC(O1)C(CCl)Cl", + "cid": 25065, + "name": "Compound_25065", + "mw": 185.05 + }, + { + "smiles": "CC(C)(CO)C(C#N)O", + "cid": 25066, + "name": "Compound_25066", + "mw": 129.16 + }, + { + "smiles": "COCCOC(=O)C=CC(=O)OCCOC", + "cid": 25067, + "name": "Compound_25067", + "mw": 232.23 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OC(C)C", + "cid": 25068, + "name": "Compound_25068", + "mw": 242.4 + }, + { + "smiles": "CC1=CC(=CC(=C1N(C)C=O)C)OC(=O)NC", + "cid": 25069, + "name": "Compound_25069", + "mw": 236.27 + }, + { + "smiles": "CC1=CC(=CC(=C1NC=O)C)OC(=O)NC", + "cid": 25070, + "name": "Compound_25070", + "mw": 222.24 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)NC", + "cid": 25071, + "name": "Compound_25071", + "mw": 194.23 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N", + "cid": 25072, + "name": "Compound_25072", + "mw": 180.21 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N(C)C=O", + "cid": 25073, + "name": "Compound_25073", + "mw": 222.24 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)NC=O", + "cid": 25074, + "name": "Compound_25074", + "mw": 208.22 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O", + "cid": 25075, + "name": "Compound_25075", + "mw": 580.54 + }, + { + "smiles": "C([C@@H](C(=O)O)N)[SeH]", + "cid": 25076, + "name": "Compound_25076", + "mw": 168.05 + }, + { + "smiles": "C[N+](C)(C)CCCCOC1=CC=C(C=C1)OCCCC[N+](C)(C)C.[I-].[I-]", + "cid": 25079, + "name": "Compound_25079", + "mw": 592.34 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NCC(=O)O", + "cid": 25089, + "name": "Compound_25089", + "mw": 196.16 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O", + "cid": 25090, + "name": "Compound_25090", + "mw": 204.18 + }, + { + "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)C(F)(F)F", + "cid": 25091, + "name": "Compound_25091", + "mw": 346.35 + }, + { + "smiles": "C1CCC(C1)N=C(N)N=C(N)N", + "cid": 25093, + "name": "Compound_25093", + "mw": 169.23 + }, + { + "smiles": "C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 25096, + "name": "Compound_25096", + "mw": 763.29 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.C1CC(=O)NC1CC(=O)O", + "cid": 25097, + "name": "Compound_25097", + "mw": 379.46 + }, + { + "smiles": "C1CC(=O)NC1CC(=O)O", + "cid": 25098, + "name": "Compound_25098", + "mw": 143.14 + }, + { + "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)OC(=O)CCCCCCCCCCC(CCCCCC)O)O", + "cid": 25100, + "name": "Compound_25100", + "mw": 939.5 + }, + { + "smiles": "CCCCNCC(C1=CC(=C(C=C1)O)O)O", + "cid": 25101, + "name": "Compound_25101", + "mw": 225.29 + }, + { + "smiles": "CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", + "cid": 25102, + "name": "Compound_25102", + "mw": 370.36 + }, + { + "smiles": "CC(=O)[O-].CC(C)(C)[NH2+]CC(C1=CC(=C(C=C1)O)O)O", + "cid": 25103, + "name": "Compound_25103", + "mw": 285.34 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O", + "cid": 25104, + "name": "Compound_25104", + "mw": 225.29 + }, + { + "smiles": "CN(C)CCCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", + "cid": 25105, + "name": "Compound_25105", + "mw": 383.92 + }, + { + "smiles": "COCCOC(=O)CC#N", + "cid": 25106, + "name": "Compound_25106", + "mw": 143.14 + }, + { + "smiles": "CCN1C2=CC=CC(=C2SC1=CC=CC=CC3=[N+](C4=CC=CC(=C4S3)C)CC)C.[I-]", + "cid": 25107, + "name": "Compound_25107", 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"CCC(CC)C(=O)NC(=CC1=CC=C(C=C1)OC)C(=O)O", + "cid": 25117, + "name": "Compound_25117", + "mw": 291.35 + }, + { + "smiles": "CN(C)CCC1=CSC2=CC=CC=C21", + "cid": 25118, + "name": "Compound_25118", + "mw": 205.33 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C(=O)C(CC2)C[NH+]3CCCCC3.[Cl-]", + "cid": 25119, + "name": "Compound_25119", + "mw": 307.87 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C(=O)C(CC2)CN3CCCCC3", + "cid": 25120, + "name": "Compound_25120", + "mw": 271.4 + }, + { + "smiles": "CC1(CC(=O)C2C(C1)(O2)C)C", + "cid": 25121, + "name": "Compound_25121", + "mw": 154.21 + }, + { + "smiles": "CC1=CC=CC=C1N=CN(C)C", + "cid": 25123, + "name": "Compound_25123", + "mw": 162.24 + }, + { + "smiles": "CN(C)CCC1=CC=CC=C1.Cl", + "cid": 25124, + "name": "Compound_25124", + "mw": 185.7 + }, + { + "smiles": "CN(C)CCC1=CC=CC=C1", + "cid": 25125, + "name": "Compound_25125", + "mw": 149.24 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br", + "cid": 25126, + "name": "Compound_25126", + "mw": 276.13 + }, + 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"C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=CC=CC=C4C(=C3O)Br", + "cid": 25152, + "name": "Compound_25152", + "mw": 368.19 + }, + { + "smiles": "CCCCCN1CCCCC1", + "cid": 25153, + "name": "Compound_25153", + "mw": 155.28 + }, + { + "smiles": "C1CN1CC(=O)NCC2=CC=C(C=C2)CNC(=O)CN3CC3", + "cid": 25158, + "name": "Compound_25158", + "mw": 302.38 + }, + { + "smiles": "C1CC(CCC1CNC(=O)CN2CC2)CNC(=O)CN3CC3", + "cid": 25159, + "name": "Compound_25159", + "mw": 308.43 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)OC1=O", + "cid": 25160, + "name": "Compound_25160", + "mw": 177.16 + }, + { + "smiles": "CN(C)CCNC(=O)C1=C(C=C(C=C1)Cl)OCC=C", + "cid": 25161, + "name": "Compound_25161", + "mw": 282.77 + }, + { + "smiles": "CCC(CC)(CC)COC(=O)C", + "cid": 25163, + "name": "Compound_25163", + "mw": 172.27 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)NO", + "cid": 25164, + "name": "Compound_25164", + "mw": 187.2 + }, + { + "smiles": "C1CC[NH+](CC1)CC[NH2+]CC(CC2CCCO2)C3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25165, + "name": "Compound_25165", + "mw": 546.62 + }, + { + "smiles": "C1CCN(CC1)CCNCC(CC2CCCO2)C3=CC=CC4=CC=CC=C43", + "cid": 25166, + "name": "Compound_25166", + "mw": 366.55 + }, + { + "smiles": "C1CC(OC1)CC(C[NH2+]CC[NH+]2CCOCC2)C3=CC=CC4=CC=CC=C43.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25167, + "name": "Compound_25167", + "mw": 548.59 + }, + { + "smiles": "C1CC(OC1)CC(CNCCN2CCOCC2)C3=CC=CC4=CC=CC=C43", + "cid": 25168, + "name": "Compound_25168", + "mw": 368.52 + }, + { + "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C[NH2+]CC[NH+]4CCOCC4.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25169, + "name": "Compound_25169", + "mw": 562.62 + }, + { + "smiles": "C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)CNCCN4CCOCC4", + "cid": 25170, + "name": "Compound_25170", + "mw": 382.55 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]CC(CC=C)C1=CC=CC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25171, + "name": "Compound_25171", + "mw": 490.55 + }, + { + "smiles": "CCN(CC)CCNCC(CC=C)C1=CC=CC2=CC=CC=C21", + "cid": 25172, + "name": "Compound_25172", + "mw": 310.49 + }, + { + "smiles": "C=CCC(C[NH2+]CCC1CCC[NH2+]1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25173, + "name": "Compound_25173", + "mw": 488.54 + }, + { + "smiles": "C=CCC(CNCCC1CCCN1)C2=CC=CC3=CC=CC=C32", + "cid": 25174, + "name": "Compound_25174", + "mw": 308.47 + }, + { + "smiles": "C=CCC(C[NH2+]CC[NH+]1CCCCC1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 25175, + "name": "Compound_25175", + "mw": 502.56 + }, + { + "smiles": "C=CCC(CNCCN1CCCCC1)C2=CC=CC3=CC=CC=C32", + "cid": 25176, + "name": "Compound_25176", + "mw": 322.5 + }, + { + "smiles": "CCN(CC)CCNCC(CC=CC)C1=CC=CC2=CC=CC=C21", + "cid": 25178, + "name": "Compound_25178", + "mw": 324.51 + }, + { + "smiles": "CC=CCC(CNCCN1CCCCC1)C2=CC=CC3=CC=CC=C32", + "cid": 25182, + "name": "Compound_25182", + "mw": 336.52 + }, + { 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"CC1=NC(=NO1)C2=CN=CC=C2", + "cid": 25192, + "name": "Compound_25192", + "mw": 161.16 + }, + { + "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O.Cl.Cl", + "cid": 25193, + "name": "Compound_25193", + "mw": 426.78 + }, + { + "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O", + "cid": 25194, + "name": "Compound_25194", + "mw": 353.85 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=NC2=C3C=C(C(=CC3=NC=C2)OC)OC)OC", + "cid": 25195, + "name": "Compound_25195", + "mw": 352.39 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 25196, + "name": "Compound_25196", + "mw": 275.31 + }, + { + "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=NC2=O)N)F", + "cid": 25197, + "name": "Compound_25197", + "mw": 245.21 + }, + { + "smiles": "C12=C(NC(=O)NC1=O)N=C(N2)Br", + "cid": 25198, + "name": "Compound_25198", + "mw": 231.01 + }, + { + "smiles": "C1CSC(SC1)C2=CC=C(C=C2)Cl", + "cid": 25199, + "name": "Compound_25199", + "mw": 230.79 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 25200, + "name": "Compound_25200", + "mw": 371.29 + }, + { + "smiles": "C[N+](C)(C)CCCCCCN1CCCC1=O.[I-]", + "cid": 25201, + "name": "Compound_25201", + "mw": 354.28 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.N", + "cid": 25203, + "name": "Compound_25203", + "mw": 213.19 + }, + { + "smiles": "CC1=CC=C(C=C1)SC(=O)C2=CC=CC=C2", + "cid": 25207, + "name": "Compound_25207", + "mw": 228.32 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2=O)C)C", + "cid": 25208, + "name": "Compound_25208", + "mw": 166.22 + }, + { + "smiles": "CCCCCCC=CCCCCCC", + "cid": 25209, + "name": "Compound_25209", + "mw": 196.38 + }, + { + "smiles": "COC(CNC(=O)N)C[Hg]Cl", + "cid": 25210, + "name": "Compound_25210", + "mw": 367.2 + }, + { + "smiles": "CC1=CC(=C(C=C1C(C)C)C)C(C)C", + "cid": 25211, + "name": "Compound_25211", + "mw": 190.33 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO", + "cid": 25213, + "name": 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"CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 25224, + "name": "Compound_25224", + "mw": 511.0 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])I)N", + "cid": 25225, + "name": "Compound_25225", + "mw": 264.02 + }, + { + "smiles": "C1=CC=C(C=C1)C(=C(C#N)C#N)C2=CC=CC=C2", + "cid": 25226, + "name": "Compound_25226", + "mw": 230.27 + }, + { + "smiles": "CCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCC)I)I)C(=O)O)I", + "cid": 25227, + "name": "Compound_25227", + "mw": 1338.03 + }, + { + "smiles": "CCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCC)I)I)C(=O)O)I", + "cid": 25228, + "name": "Compound_25228", + "mw": 1366.08 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 25229, + "name": "Compound_25229", + "mw": 1253.87 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 25230, + "name": "Compound_25230", + "mw": 1281.92 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 25231, + "name": "Compound_25231", + "mw": 1338.03 + }, + { + "smiles": "CCC[NH+](CCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", + "cid": 25233, + "name": "Compound_25233", + "mw": 467.39 + }, + { + "smiles": "CCCN(CCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25234, + "name": "Compound_25234", + "mw": 339.48 + }, + { + "smiles": "CCCC[NH+](CCCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", + "cid": 25235, + "name": "Compound_25235", + "mw": 495.45 + }, + { + "smiles": "CCCCN(CCCC)C(C)COC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25236, + "name": "Compound_25236", + "mw": 367.53 + }, + { + "smiles": "COC1=C(C=CC(=C1)CC=C)OC(=O)CC2=CC=CC=C2", + "cid": 25238, + "name": "Compound_25238", + "mw": 282.34 + }, + { + "smiles": "CC(COC(=O)C)C1=CC=CC=C1", + "cid": 25239, + "name": "Compound_25239", + "mw": 178.23 + }, + { + "smiles": "COCCC[NH2+]CC(C1COC2=CC=CC=C2O1)O.[Cl-]", + "cid": 25240, + "name": "Compound_25240", + "mw": 303.79 + }, + { + "smiles": "CC(C)C(CCCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 25241, + "name": "Compound_25241", + "mw": 308.47 + }, + { + "smiles": "C1CCC2=CC=CC=C2C(C1)[NH3+].[Cl-]", + "cid": 25243, + "name": "Compound_25243", + "mw": 197.71 + }, + { + "smiles": "C1CCC2=CC=CC=C2C(C1)N", + "cid": 25244, + "name": "Compound_25244", + "mw": 161.25 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)NN)N(C)C", + "cid": 25245, + "name": "Compound_25245", + "mw": 197.25 + }, + { + "smiles": "CC(CCl)(C(=O)O)Cl", + "cid": 25246, + "name": "Compound_25246", + "mw": 157.0 + }, + { + "smiles": "CC(=N[Si](C)(C)C)O[Si](C)(C)C", + "cid": 25248, + "name": "Compound_25248", + "mw": 203.43 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C", + "cid": 25249, + "name": "Compound_25249", + "mw": 328.5 + }, + { + "smiles": "CCOP(=O)(CCCl)OCC", + "cid": 25250, + "name": "Compound_25250", + "mw": 200.6 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)NN)NCC", + "cid": 25252, + "name": "Compound_25252", + "mw": 197.25 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)NN=CC2=CC=C(O2)[N+](=O)[O-])NCC", + "cid": 25253, + "name": "Compound_25253", + "mw": 320.31 + }, + { + "smiles": "CCC(C)CBr", + "cid": 25254, + "name": "Compound_25254", + "mw": 151.05 + }, + { + "smiles": "C1=CC=C2C(C3=CC=CC=C3C=CC2=C1)C(=O)N", + "cid": 25255, + "name": "Compound_25255", + "mw": 235.29 + }, + { + "smiles": "C1CC(OC1)COP(=O)(OCC2CCCO2)OCC3CCCO3", + "cid": 25256, + "name": "Compound_25256", + "mw": 350.35 + }, + { + "smiles": "C[N+](C)(C)CC[N+](C)(C)C.[I-].[I-]", + "cid": 25257, + "name": "Compound_25257", + "mw": 400.09 + }, + { + "smiles": "CCCC[N+](C)(CCCC)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)O.[I-]", + "cid": 25259, + "name": "Compound_25259", + "mw": 511.49 + }, + { + "smiles": "C[NH+](C)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Br-]", + "cid": 25261, + "name": "Compound_25261", + "mw": 364.28 + }, + { + "smiles": "CN(C)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25262, + "name": "Compound_25262", + "mw": 283.37 + }, + { + "smiles": "CC[NH+](CC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.OP(=O)(O)[O-]", + "cid": 25263, + "name": "Compound_25263", + "mw": 409.42 + }, + { + "smiles": "CCN(CC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25264, + "name": "Compound_25264", + "mw": 311.43 + }, + { + "smiles": "CCC[NH+](CCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[I-]", + "cid": 25265, + "name": "Compound_25265", + "mw": 467.39 + }, + { + "smiles": "CCCN(CCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25266, + "name": "Compound_25266", + "mw": 339.48 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2.[Br-]", + "cid": 25267, + "name": "Compound_25267", + "mw": 448.45 + }, + { + "smiles": "CCCCN(CCCC)CCCOC1=CC=CC=C1C(=O)C2=CC=CC=C2", + "cid": 25268, + "name": "Compound_25268", + "mw": 367.53 + }, + { + "smiles": "CCC[NH+](CCC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", + "cid": 25269, + "name": "Compound_25269", + "mw": 361.96 + }, + { + "smiles": "CCCN(CCC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2", + "cid": 25270, + "name": "Compound_25270", + "mw": 325.5 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCOC2=CC=CC=C2C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 25271, + "name": "Compound_25271", + "mw": 395.93 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCOC2=CC=CC=C2C(=O)C3=CC=CC=C3", + "cid": 25272, + "name": "Compound_25272", + "mw": 359.47 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 25273, + "name": "Compound_25273", + "mw": 268.61 + }, + { + "smiles": "CCCC(=O)N1CC1", + "cid": 25274, + "name": "Compound_25274", + "mw": 113.16 + }, + { + "smiles": "CCC(=C(C#N)C#N)C1=CC=CC=C1", + "cid": 25275, + "name": "Compound_25275", + "mw": 182.23 + }, + { + "smiles": "C[Si](C)(C)NCCC1=CC=CC=C1", + "cid": 25276, + "name": "Compound_25276", + "mw": 193.37 + }, + { + "smiles": "CCC1C(COC1=O)CC2=C[N+](=CN2C)C.[I-]", + "cid": 25277, + "name": "Compound_25277", + "mw": 350.2 + }, + { + "smiles": "CC[N+](C)(C)CCSCC[N+](C)(C)CC.[I-].[I-]", + "cid": 25279, + "name": "Compound_25279", + "mw": 488.26 + }, + { + "smiles": "C(C(=C(Cl)Cl)Cl)Cl", + "cid": 25281, + "name": "Compound_25281", + "mw": 179.86 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])NC", + "cid": 25282, + "name": "Compound_25282", + "mw": 166.18 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)OCC(=O)O)C=C1O", + "cid": 25283, + "name": "Compound_25283", + "mw": 218.21 + }, + { + "smiles": "CCCCC1=NCCN1", + "cid": 25284, + "name": "Compound_25284", + "mw": 126.2 + }, + { + "smiles": "CCCCCCCCC1=NCCN1", + "cid": 25285, + "name": "Compound_25285", + "mw": 182.31 + }, + { + "smiles": "CCOC(=O)CCCOC1=C(C=C(C=C1)Cl)C", + "cid": 25286, + "name": "Compound_25286", + "mw": 256.73 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C2=CC=CC=C2)(C)C)C", + "cid": 25287, + "name": "Compound_25287", + "mw": 358.69 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C4=CC=CC=C4)C", + "cid": 25288, + "name": "Compound_25288", + "mw": 482.83 + }, + { + "smiles": "CCOC(=O)CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 25290, + "name": "Compound_25290", + "mw": 317.77 + }, + { + "smiles": "CCCCC1=C2C=CC3=CC=CC=C3C2=NC4=C1C5=CC=CC=C5C=C4", + "cid": 25291, + "name": "Compound_25291", + "mw": 335.45 + }, + { + "smiles": "CC(C)C1=C2C(=NC3=C1C4=CC=CC=C4C=C3)C=CC5=CC=CC=C52", + "cid": 25292, + "name": "Compound_25292", + "mw": 321.42 + }, + { + "smiles": "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 25293, + "name": "Compound_25293", + "mw": 443.87 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.[Cl-]", + "cid": 25294, + "name": "Compound_25294", + "mw": 326.27 + }, + { + "smiles": "CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2", + "cid": 25295, + "name": "Compound_25295", + "mw": 289.81 + }, + { + "smiles": "CC[C@H](C1=CC(=C(C=C1)O)C)[C@@H](CC)C2=CC(=C(C=C2)O)C", + "cid": 25296, + "name": "Compound_25296", + "mw": 298.43 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sm+3]", + "cid": 25297, + "name": "Compound_25297", + "mw": 327.49 + }, + { + "smiles": "CCOC(C)OC", + "cid": 25298, + "name": "Compound_25298", + "mw": 104.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)C(=O)C(C#N)C2=CC=CC=C2", + "cid": 25299, + "name": "Compound_25299", + "mw": 288.31 + }, + { + "smiles": "CCNC(=O)OC(C#C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 25300, + "name": "Compound_25300", + "mw": 279.34 + }, + { + "smiles": "C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N", + "cid": 25301, + "name": "Compound_25301", + "mw": 285.73 + }, + { + "smiles": "C1C[NH+]2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.O[As](=O)(O)[O-]", + "cid": 25303, + "name": "Compound_25303", + "mw": 476.36 + }, + { + "smiles": "CC(=C)C(OC(=O)C)OC(=O)C", + "cid": 25305, + "name": "Compound_25305", + "mw": 172.18 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl", + "cid": 25306, + "name": "Compound_25306", + "mw": 276.16 + }, + { + "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)[O-])C(=O)[O-])C4=CC=CC=C4.[Na+].[Na+]", + "cid": 25307, + "name": "Compound_25307", + "mw": 565.48 + }, + { + "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)C(=O)O)C4=CC=CC=C4", + "cid": 25308, + "name": "Compound_25308", + "mw": 521.51 + }, + { + "smiles": "CC(=CC(=O)OC)CCCC(C)(CCCC(C)(C)Cl)Cl", + "cid": 25309, + "name": "Compound_25309", + "mw": 323.3 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O", + "cid": 25310, + "name": "Compound_25310", + "mw": 164.16 + }, + { + "smiles": "CCCCCCCCCCCCC=O", + "cid": 25311, + "name": "Compound_25311", + "mw": 198.35 + }, + { + "smiles": "C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 25312, + "name": "Compound_25312", + "mw": 390.12 + }, + { + "smiles": "CC(=O)OC(C)(C1=CC=CC=C1)C(=O)O", + "cid": 25313, + "name": "Compound_25313", + "mw": 208.21 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH2+]C.[Cl-]", + "cid": 25314, + "name": "Compound_25314", + "mw": 291.82 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC", + "cid": 25315, + "name": "Compound_25315", + "mw": 255.36 + }, + { + "smiles": "C1CCC(CC1)NCC2=C(C3=C(C=C2)C(=C(C=C3)O)CNC4CCCCC4)O", + "cid": 25316, + "name": "Compound_25316", + "mw": 382.55 + }, + { + "smiles": "C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C", + "cid": 25317, + "name": "Compound_25317", + "mw": 314.54 + }, + { + "smiles": "CCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](CC)CC.[Cl-]", + "cid": 25318, + "name": "Compound_25318", + "mw": 375.94 + }, + { + "smiles": "CCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N(CC)CC", + "cid": 25319, + "name": "Compound_25319", + "mw": 339.48 + }, + { + "smiles": "CCC(C)(C)OOC(C)(C)CC", + "cid": 25320, + "name": "Compound_25320", + "mw": 174.28 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)NO", + "cid": 25323, + "name": 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"smiles": "C1C2CC3CC1CC(C2)C3N", + "cid": 25332, + "name": "Compound_25332", + "mw": 151.25 + }, + { + "smiles": "CNC1C2CC3CC(C2)CC1C3.Cl", + "cid": 25333, + "name": "Compound_25333", + "mw": 201.74 + }, + { + "smiles": "CNC1C2CC3CC(C2)CC1C3", + "cid": 25334, + "name": "Compound_25334", + "mw": 165.28 + }, + { + "smiles": "CCCCCCOC(=O)CCN1CC1", + "cid": 25335, + "name": "Compound_25335", + "mw": 199.29 + }, + { + "smiles": "C(CN(CC(=O)O)[N+](=O)[O-])C(=O)O", + "cid": 25336, + "name": "Compound_25336", + "mw": 192.13 + }, + { + "smiles": "C(CN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O", + "cid": 25337, + "name": "Compound_25337", + "mw": 294.22 + }, + { + "smiles": "CC(=O)NC(=O)C1CC1", + "cid": 25338, + "name": "Compound_25338", + "mw": 127.14 + }, + { + "smiles": "CN(C)C1C2CC3CC(C2)CC1C3.Cl", + "cid": 25339, + "name": "Compound_25339", + "mw": 215.77 + }, + { + "smiles": "CN(C)C1C2CC3CC(C2)CC1C3", + "cid": 25340, + "name": "Compound_25340", + "mw": 179.31 + }, + { + "smiles": 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"CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)O", + "cid": 25582, + "name": "Compound_25582", + "mw": 471.62 + }, + { + "smiles": "CC1=C(C(=O)C2=C(O1)C(=CC=C2)OCCN(C)C)C3=CC=C(C=C3)OC", + "cid": 25585, + "name": "Compound_25585", + "mw": 353.42 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O", + "cid": 25588, + "name": "Compound_25588", + "mw": 226.18 + }, + { + "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]", + "cid": 25589, + "name": "Compound_25589", + "mw": 220.06 + }, + { + "smiles": "CC(=O)O.C1=CC(=CC=C1CN)S(=O)(=O)N", + "cid": 25590, + "name": "Compound_25590", + "mw": 246.29 + }, + { + "smiles": "CCCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 25591, + "name": "Compound_25591", + "mw": 175.15 + }, + { + "smiles": "CCCCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 25592, + "name": "Compound_25592", + "mw": 189.17 + }, + { + "smiles": "CCCCCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 25593, + "name": "Compound_25593", + "mw": 203.2 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=C(C=C3)C=NC4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)NC(=O)C", + "cid": 25594, + "name": "Compound_25594", + "mw": 678.79 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CNC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 25595, + "name": "Compound_25595", + "mw": 367.24 + }, + { + "smiles": "C1=CC=C(C=C1)CCCNNC(=O)C2=CC=NC=C2", + "cid": 25596, + "name": "Compound_25596", + "mw": 255.32 + }, + { + "smiles": "CCCCNC(=O)CCNNC(=O)C1=CC=NC=C1", + "cid": 25597, + "name": "Compound_25597", + "mw": 264.33 + }, + { + "smiles": "C1=CC(=CC=C1CNC(=O)CCNNC(=O)C2=CC=NC=C2)Cl", + "cid": 25598, + "name": "Compound_25598", + "mw": 332.79 + }, + { + "smiles": "CC1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 25599, + "name": "Compound_25599", + "mw": 312.37 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=CS2)CCN", + "cid": 25600, + "name": "Compound_25600", + "mw": 193.27 + }, + { + "smiles": "CCC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 25601, + "name": "Compound_25601", + "mw": 279.2 + }, + { + "smiles": "CC(C)(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 25602, + "name": "Compound_25602", + "mw": 279.2 + }, + { + "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 25603, + "name": "Compound_25603", + "mw": 386.14 + }, + { + "smiles": "COC(=O)CCC[N+](=O)[O-]", + "cid": 25604, + "name": "Compound_25604", + "mw": 147.13 + }, + { + "smiles": "CNC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 25605, + "name": "Compound_25605", + "mw": 236.14 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 25606, + "name": "Compound_25606", + "mw": 1273.86 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(Cl)(Cl)Cl", + "cid": 25607, + "name": "Compound_25607", + "mw": 264.37 + }, + { + "smiles": "C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl", + "cid": 25608, + "name": "Compound_25608", + "mw": 264.37 + }, + { + "smiles": "CC1(C(C1(C#N)C#N)(C#N)C#N)C", + "cid": 25609, + "name": "Compound_25609", + "mw": 170.17 + }, + { + "smiles": "CCCCCC=C(CCCC)C=O", + "cid": 25610, + "name": "Compound_25610", + "mw": 182.31 + }, + { + "smiles": "CCCCC(=O)C(C)C", + "cid": 25611, + "name": "Compound_25611", + "mw": 128.21 + }, + { + "smiles": "C=CCCCCCCCCO", + "cid": 25612, + "name": "Compound_25612", + "mw": 156.27 + }, + { + "smiles": "C[N+](C)(C)C1=NC2=NC=NC=C2N1.[Cl-]", + "cid": 25613, + "name": "Compound_25613", + "mw": 213.67 + }, + { + "smiles": "C(COC(=O)OCCN=C=O)N=C=O", + "cid": 25619, + "name": "Compound_25619", + "mw": 200.15 + }, + { + "smiles": "C[N+](C)(CCCl)N.[Cl-]", + "cid": 25620, + "name": "Compound_25620", + "mw": 159.06 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl", + "cid": 25622, + "name": "Compound_25622", + "mw": 223.1 + }, + { + "smiles": "COC(=O)CCC[NH3+].[Cl-]", + "cid": 25623, + "name": "Compound_25623", + "mw": 153.61 + }, + { + "smiles": "CC=CCC1=CC=C(C=C1)O", + "cid": 25640, + "name": "Compound_25640", + "mw": 148.2 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C=C1)O", + "cid": 25641, + "name": "Compound_25641", + "mw": 208.3 + }, + { + "smiles": "CCCCCCCC=CCCCCCCCCC(=O)OC", + "cid": 25642, + "name": "Compound_25642", + "mw": 296.49 + }, + { + "smiles": "CCCCCCC=CC=CCCCCCCCC(=O)OC", + "cid": 25643, + "name": "Compound_25643", + "mw": 294.48 + }, + { + "smiles": "C=CC(=O)OCCCCCCOC(=O)C=C", + "cid": 25644, + "name": "Compound_25644", + "mw": 226.27 + }, + { + "smiles": "C[N+](C)(CCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", + "cid": 25645, + "name": "Compound_25645", + "mw": 472.31 + }, + { + "smiles": "C[NH+]1CCC(=O)C(C1)C(=O)OC.[Cl-]", + "cid": 25647, + "name": "Compound_25647", + "mw": 207.66 + }, + { + "smiles": "CN1CCC(=O)C(C1)C(=O)OC", + "cid": 25648, + "name": "Compound_25648", + "mw": 171.2 + }, + { + "smiles": "CC=C(C(=O)OCCC[N+](C)(C)C)O.[Cl-]", + "cid": 25650, + "name": "Compound_25650", + "mw": 237.73 + }, + { + "smiles": "C1CCC2=C(C1)C=CC=C2CC(=O)N", + "cid": 25652, + "name": "Compound_25652", + "mw": 189.26 + }, + { + "smiles": "C1CCC2=C(C1)C=CC(=C2)CC(=O)N", + "cid": 25653, + "name": "Compound_25653", + "mw": 189.26 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O", + "cid": 25654, + "name": "Compound_25654", + "mw": 389.41 + }, + { + "smiles": "C1CN(CCN1C2C3=CC=CC=C3OC4=CC=CC=C24)N=C5C6=CC=CC=C6C7=CC=CC=C75", + "cid": 25655, + "name": "Compound_25655", + "mw": 443.55 + }, + { + "smiles": "CC=CC(=O)C#C", + "cid": 25657, + "name": "Compound_25657", + "mw": 94.11 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)O)O)[NH3+].[Cl-]", + "cid": 25658, + "name": "Compound_25658", + "mw": 203.67 + }, + { + "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]", + "cid": 25659, + "name": "Compound_25659", + "mw": 383.83 + }, + { + "smiles": "C(#N)C(C#N)(Cl)Cl", + "cid": 25660, + "name": "Compound_25660", + "mw": 134.95 + }, + { + "smiles": "CCC(CC[NH+](C)C)(C1=CC=CC=C1)O.[Cl-]", + "cid": 25661, + "name": "Compound_25661", + "mw": 243.78 + }, + { + "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)O", + "cid": 25662, + "name": "Compound_25662", + "mw": 207.32 + }, + { + "smiles": "C=CCC(CC=C)C1=CC=CC=C1", + "cid": 25663, + "name": "Compound_25663", + "mw": 172.27 + }, + { + "smiles": "C=CCC(CC=C)C1=CC=C(C=C1)[NH3+].[Cl-]", + "cid": 25664, + "name": "Compound_25664", + "mw": 223.75 + }, + { + "smiles": "C=CCC(CC=C)C1=CC=C(C=C1)N", + "cid": 25665, + "name": "Compound_25665", + "mw": 187.29 + }, + { + "smiles": "CCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCCC)I)I)C(=O)O)I", + "cid": 25666, + "name": "Compound_25666", + "mw": 1394.14 + }, + { + "smiles": "CC1CCC2=C(C1)C=C(C=C2)C", + "cid": 25667, + "name": "Compound_25667", + "mw": 160.26 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)CN4CCOCC4", + "cid": 25668, + "name": "Compound_25668", + "mw": 411.57 + }, + { + "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N", + "cid": 25669, + "name": "Compound_25669", + "mw": 303.32 + }, + { + "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C", + "cid": 25670, + "name": "Compound_25670", + "mw": 288.44 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N)I)CC(CCCC(=O)O)C(=O)O)I", + "cid": 25671, + "name": "Compound_25671", + "mw": 628.97 + }, + { + "smiles": "C1C[NH+](CCC1(C=O)C2=CC=CC=C2)CCC[NH3+].[Cl-].[Cl-]", + "cid": 25672, + "name": "Compound_25672", + "mw": 319.28 + }, + { + "smiles": "C1CN(CCC1(C=O)C2=CC=CC=C2)CCCN", + "cid": 25673, + "name": "Compound_25673", + "mw": 246.35 + }, + { + "smiles": "CCSCC[C@@H](C(=O)O)N", + "cid": 25674, + "name": "Compound_25674", + "mw": 163.24 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C1C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCC5CO5", + "cid": 25675, + "name": "Compound_25675", + "mw": 390.91 + }, + { + "smiles": "C[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC5=C(C4(C)C)ON=C5)C)C)O", + "cid": 25676, + "name": "Compound_25676", + "mw": 355.52 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=S)S", + "cid": 25678, + "name": "Compound_25678", + "mw": 197.33 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Dy+3]", + "cid": 25679, + "name": "Compound_25679", + "mw": 351.6 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Br)Cl)Br)Br)Cl)Cl", + "cid": 25680, + "name": "Compound_25680", + "mw": 418.14 + }, + { + "smiles": "C1CN(CCN1)C2=CC(=CC=C2)Cl.Cl", + "cid": 25681, + "name": "Compound_25681", + "mw": 233.14 + }, + { + "smiles": "C[N+](C)(C)CCC1=C(C=CC(=C1)OC)OC.[Cl-]", + "cid": 25682, + "name": "Compound_25682", + "mw": 259.78 + }, + { + "smiles": "CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC", + "cid": 25684, + "name": "Compound_25684", + "mw": 315.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCN)C(=O)O", + "cid": 25685, + "name": "Compound_25685", + "mw": 179.22 + }, + { + "smiles": "CCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C", + "cid": 25686, + "name": "Compound_25686", + "mw": 614.94 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I", + "cid": 25687, + "name": "Compound_25687", + "mw": 628.97 + }, + { + "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OCC(=O)O)I", + "cid": 25688, + "name": "Compound_25688", + "mw": 600.92 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)N", + "cid": 25689, + "name": "Compound_25689", + "mw": 432.5 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)CN4CCOCC4)N(C)C", + "cid": 25690, + "name": "Compound_25690", + "mw": 411.57 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", + "cid": 25692, + "name": "Compound_25692", + "mw": 422.26 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O", + "cid": 25694, + "name": "Compound_25694", + "mw": 809.13 + }, + { + "smiles": "CCC(CC[NH+](C)C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", + "cid": 25695, + "name": "Compound_25695", + "mw": 377.91 + }, + { + "smiles": "CCC(CCN(C)C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", + "cid": 25696, + "name": "Compound_25696", + "mw": 341.45 + }, + { + "smiles": "COC1=CC=C(C=C1)C(CC=C)CC=C", + "cid": 25697, + "name": "Compound_25697", + "mw": 202.3 + }, + { + "smiles": "C[Si]1(O[Si](O[Si]2(CC3=CC=CC4=C3C2=CC=C4)O[Si](O1)(C)C)(C)C)C", + "cid": 25698, + "name": "Compound_25698", + "mw": 406.74 + }, + { + "smiles": "C(CC(=O)O)CS", + "cid": 25700, + "name": "Compound_25700", + "mw": 120.17 + }, + { + "smiles": "C(C(C(=O)O)N)S(=O)(=O)O", + "cid": 25701, + "name": "Compound_25701", + "mw": 169.16 + }, + { + "smiles": "CC12CC[C@H]3C([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C", + "cid": 25702, + "name": "Compound_25702", + "mw": 452.68 + }, + { + "smiles": "C1CN(CCN1CCO)C(=S)SSC(=S)N2CCN(CC2)CCO", + "cid": 25703, + "name": "Compound_25703", + "mw": 410.66 + }, + { + "smiles": "COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl", + "cid": 25704, + "name": "Compound_25704", + "mw": 375.97 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC=N2)NC3=CC=CC=C3", + "cid": 25705, + "name": "Compound_25705", + "mw": 263.3 + }, + { + "smiles": "CCCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 25706, + "name": "Compound_25706", + "mw": 207.27 + }, + { + "smiles": "CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2C(=O)O)CO)O)O", + "cid": 25708, + "name": "Compound_25708", + "mw": 341.32 + }, + { + "smiles": "CCC[N+](C)(C)CCCCCC[N+](C)(C)CCC.[Br-].[Br-]", + "cid": 25709, + "name": "Compound_25709", + "mw": 418.3 + }, + { + "smiles": "CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 25711, + "name": "Compound_25711", + "mw": 226.28 + }, + { + "smiles": "C1=CC(=CC(=C1)NC(=O)N)C(F)(F)F", + "cid": 25712, + "name": "Compound_25712", + "mw": 204.15 + }, + { + "smiles": "CC(=O)N(C)O", + "cid": 25713, + "name": "Compound_25713", + "mw": 89.09 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)N)[N+](=O)[O-]", + "cid": 25714, + "name": "Compound_25714", + "mw": 188.19 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C.CS(=O)(=O)O", + "cid": 25715, + "name": "Compound_25715", + "mw": 487.67 + }, + { + "smiles": "CC1=C2C=CC(OC2=C(C(=C1O)OC)OC)(C)CCCC(C)CCCC(C)CCCC(C)C", + "cid": 25716, + "name": "Compound_25716", + "mw": 460.7 + }, + { + "smiles": "C(C(CCl)(Cl)Cl)Cl", + "cid": 25717, + "name": "Compound_25717", + "mw": 181.88 + }, + { + "smiles": "CCCCCCCCCC[NH2+]CCC(C1=CC=CC=C1)(S)S.[Cl-]", + "cid": 25718, + "name": "Compound_25718", + "mw": 376.07 + }, + { + "smiles": "CCCCCCCCCCNCCC(C1=CC=CC=C1)(S)S", + "cid": 25719, + "name": "Compound_25719", + "mw": 339.61 + }, + { + "smiles": "CCCCCCCCCC[NH2+]CCC(C1=CC=C(C=C1)Cl)(S)S.[Cl-]", + "cid": 25720, + "name": "Compound_25720", + "mw": 410.52 + }, + { + "smiles": "CCCCCCCCCCNCCC(C1=CC=C(C=C1)Cl)(S)S", + "cid": 25721, + "name": "Compound_25721", + "mw": 374.06 + }, + { + "smiles": "CCCCCCCCCC[NH2+]CCCC1=C(C=C(C=C1)[N+](=O)[O-])S.[Cl-]", + "cid": 25722, + "name": "Compound_25722", + "mw": 389.0 + }, + { + "smiles": "CCCCCCCCCCNCCCC1=C(C=C(C=C1)[N+](=O)[O-])S", + "cid": 25723, + "name": "Compound_25723", + "mw": 352.54 + }, + { + "smiles": "C1CCC(C1)NNC(=O)C2=CC=NC=C2", + "cid": 25724, + "name": "Compound_25724", + "mw": 205.26 + }, + { + "smiles": "C1CCCC(CCC1)NNC(=O)C2=CC=NC=C2", + "cid": 25725, + "name": "Compound_25725", + "mw": 247.34 + }, + { + "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 25726, + "name": "Compound_25726", + "mw": 339.86 + }, + { + "smiles": "CN1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 25727, + "name": "Compound_25727", + "mw": 303.4 + }, + { + "smiles": "C1CCC(CC1)[SnH](C2CCCCC2)C3CCCCC3", + "cid": 25729, + "name": "Compound_25729", + "mw": 369.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC(=C(C=C2)Cl)Cl", + "cid": 25730, + "name": "Compound_25730", + "mw": 281.14 + }, + { + "smiles": "C[Si](C)(C)C1=CC=C(C=C1)O", + "cid": 25732, + "name": "Compound_25732", + "mw": 166.3 + }, + { + "smiles": "COCCCOCCCOCCCO", + "cid": 25733, + "name": "Compound_25733", + "mw": 206.28 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", + "cid": 25734, + "name": "Compound_25734", + "mw": 281.36 + }, + { + "smiles": "CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C)O)OC)O", + "cid": 25735, + "name": "Compound_25735", + "mw": 696.83 + }, + { + "smiles": "CC(C(CCl)Cl)(Cl)Cl", + "cid": 25737, + "name": "Compound_25737", + "mw": 195.9 + }, + { + "smiles": "COC(=N)CCCCC(=N)OC", + "cid": 25738, + "name": "Compound_25738", + "mw": 172.23 + }, + { + "smiles": "C1CC1NC(=O)NC2=CC=CC=C2", + "cid": 25739, + "name": "Compound_25739", + "mw": 176.22 + }, + { + "smiles": "C1CCC(C1)NC(=O)NC2=CC=CC=C2", + "cid": 25740, + "name": "Compound_25740", + "mw": 204.27 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)N)Cl", + "cid": 25741, + "name": "Compound_25741", + "mw": 184.63 + }, + { + "smiles": "CCN(CCO)N=O", + "cid": 25742, + "name": "Compound_25742", + "mw": 118.14 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO", + "cid": 25743, + "name": "Compound_25743", + "mw": 622.93 + }, + { + "smiles": "CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O", + "cid": 25745, + "name": "Compound_25745", + "mw": 398.56 + }, + { + "smiles": "CCC1CCCCCCC1", + "cid": 25746, + "name": "Compound_25746", + "mw": 140.27 + }, + { + "smiles": "C1CS(=O)C1", + "cid": 25747, + "name": "Compound_25747", + "mw": 90.15 + }, + { + "smiles": "CCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", + "cid": 25748, + "name": "Compound_25748", + "mw": 362.39 + }, + { + "smiles": "COC(C(F)(F)F)C(F)(F)F", + "cid": 25749, + "name": "Compound_25749", + "mw": 182.06 + }, + { + "smiles": "CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl", + "cid": 25750, + "name": "Compound_25750", + "mw": 299.69 + }, + { + "smiles": "CC(=O)C[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 25751, + "name": "Compound_25751", + "mw": 227.74 + }, + { + "smiles": "CC1=C(C(=C(C(=C1N)C)C)[N+](=O)[O-])C", + "cid": 25753, + "name": "Compound_25753", + "mw": 194.23 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCC2=CC(=C(C=C2)OC)OC.[Cl-]", + "cid": 25754, + "name": "Compound_25754", + "mw": 335.88 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCC2=CC(=C(C=C2)OC)OC", + "cid": 25755, + "name": "Compound_25755", + "mw": 299.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=C(C=C4)N", + "cid": 25756, + "name": "Compound_25756", + "mw": 217.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)N", + "cid": 25757, + "name": "Compound_25757", + "mw": 217.27 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C(=CC=C4)N", + "cid": 25758, + "name": "Compound_25758", + "mw": 217.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=C(C=C4)[N+](=O)[O-]", + "cid": 25759, + "name": "Compound_25759", + "mw": 247.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)[N+](=O)[O-]", + "cid": 25760, + "name": "Compound_25760", + "mw": 247.25 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C(=CC=C4)[N+](=O)[O-]", + "cid": 25761, + "name": "Compound_25761", + "mw": 247.25 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)[N+](=O)[O-]", + "cid": 25762, + "name": "Compound_25762", + "mw": 247.25 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])ON=CC2=CC(=C(C(=C2)Br)O)Br", + "cid": 25763, + "name": "Compound_25763", + "mw": 461.02 + }, + { + "smiles": "CN(C)C=NC1=CC=C(C=C1)Br", + "cid": 25764, + "name": "Compound_25764", + "mw": 227.1 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)N=CN(C)C", + "cid": 25765, + "name": "Compound_25765", + "mw": 196.68 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=CN(C)C)C", + "cid": 25766, + "name": "Compound_25766", + "mw": 176.26 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC)N=CN(C)C", + "cid": 25767, + "name": "Compound_25767", + "mw": 192.26 + }, + { + "smiles": "CN1C=NC2=C1C(=S)N(C(=O)N2C)C", + "cid": 25768, + "name": "Compound_25768", + "mw": 210.26 + }, + { + "smiles": "C1=CC=C(C=C1)[N+]2=NOC(=C2Br)[O-]", + "cid": 25769, + "name": "Compound_25769", + "mw": 241.04 + }, + { + "smiles": "C[Si](C)(C)C1=CC=C(C=C1)[Si](C)(C)C", + "cid": 25771, + "name": "Compound_25771", + "mw": 222.48 + }, + { + "smiles": "CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1.C(=CC(=O)O)C(=O)O", + "cid": 25773, + "name": "Compound_25773", + "mw": 409.51 + }, + { + "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O", + "cid": 25774, + "name": "Compound_25774", + "mw": 483.16 + }, + { + "smiles": "COC(=O)CCC(=O)C(=O)OC", + "cid": 25775, + "name": "Compound_25775", + "mw": 174.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C(Br)Br)Br", + "cid": 25776, + "name": "Compound_25776", + "mw": 356.84 + }, + { + "smiles": "CC(C)OC1=C(C=CC(=C1)O)OC(=O)NC", + "cid": 25777, + "name": "Compound_25777", + "mw": 225.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)NC(=O)NC2=C(C=CC(=C2)Cl)Cl)Cl", + "cid": 25778, + "name": "Compound_25778", + "mw": 350.03 + }, + { + "smiles": "CC[NH2+]CCOC1=C(C=CC2=C1OCCO2)CC=C.[Cl-]", + "cid": 25779, + "name": "Compound_25779", + "mw": 299.8 + }, + { + "smiles": "CCNCCOC1=C(C=CC2=C1OCCO2)CC=C", + "cid": 25780, + "name": "Compound_25780", + "mw": 263.34 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 25784, + "name": "Compound_25784", + "mw": 315.59 + }, + { + "smiles": "CC(COC(=O)C=C(C)C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", + "cid": 25785, + "name": "Compound_25785", + "mw": 328.36 + }, + { + "smiles": "C1C2=CC=CC=C2NC(=O)O1", + "cid": 25786, + "name": "Compound_25786", + "mw": 149.15 + }, + { + "smiles": "C1C2=CC=CC=C2N(C(=O)O1)C3=CC=CC=C3", + "cid": 25787, + "name": "Compound_25787", + "mw": 225.25 + }, + { + "smiles": "CC1=C(C=C(N1)C2=CC=CC=C2)C(=O)C", + "cid": 25788, + "name": "Compound_25788", + "mw": 199.25 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", + "cid": 25789, + "name": "Compound_25789", + "mw": 514.39 + }, + { + "smiles": "CC1=NC(=CN1C)[N+](=O)[O-]", + "cid": 25791, + "name": "Compound_25791", + "mw": 141.13 + }, + { + "smiles": "CCOC(=O)CN1C=C(N=C1C)[N+](=O)[O-]", + "cid": 25792, + "name": "Compound_25792", + "mw": 213.19 + }, + { + "smiles": "CCCC(C)CCO", + "cid": 25793, + "name": "Compound_25793", + "mw": 116.2 + }, + { + "smiles": "CN(CN(C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 25794, + "name": "Compound_25794", + "mw": 164.12 + }, + { + "smiles": "C1C(O1)COCC(COCC2CO2)OCC3CO3", + "cid": 25795, + "name": "Compound_25795", + "mw": 260.29 + }, + { + "smiles": "C(=O)NC1=NC(=NC(=N1)N)N", + "cid": 25796, + "name": "Compound_25796", + "mw": 154.13 + }, + { + "smiles": "CCC1=CN=C(C=N1)CC", + "cid": 25797, + "name": "Compound_25797", + "mw": 136.2 + }, + { + "smiles": "CN(C)CCS.Cl", + "cid": 25798, + "name": "Compound_25798", + "mw": 141.67 + }, + { + "smiles": "CN(C)CCS", + "cid": 25799, + "name": "Compound_25799", + "mw": 105.21 + }, + { + "smiles": "CSC(C#N)NC(=O)C1=CC=CC=C1", + "cid": 25800, + "name": "Compound_25800", + "mw": 206.27 + }, + { + "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)N)Cl", + "cid": 25801, + "name": "Compound_25801", + "mw": 205.67 + }, + { + "smiles": "C(C(=CCl)CCl)Cl", + "cid": 25802, + "name": "Compound_25802", + "mw": 159.44 + }, + { + "smiles": "CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N", + "cid": 25803, + "name": "Compound_25803", + "mw": 405.45 + }, + { + "smiles": "C[N+](C)(C)CCCC(=O)OC.[Cl-]", + "cid": 25804, + "name": "Compound_25804", + "mw": 195.69 + }, + { + "smiles": "CCCCCN(C)N=O", + "cid": 25805, + "name": "Compound_25805", + "mw": 130.19 + }, + { + "smiles": "CN(CCN(C)N=O)N=O", + "cid": 25806, + "name": "Compound_25806", + "mw": 146.15 + }, + { + "smiles": "CCN(C=C)N=O", + "cid": 25807, + "name": "Compound_25807", + "mw": 100.12 + }, + { + "smiles": "CCOC(=O)N1CCN(CC1)N=O", + "cid": 25808, + "name": "Compound_25808", + "mw": 187.2 + }, + { + "smiles": "CC(=O)OCCN(CCOC(=O)C)N=O", + "cid": 25809, + "name": "Compound_25809", + "mw": 218.21 + }, + { + "smiles": "CN(C1CCS(=O)(=O)C1)N=O", + "cid": 25810, + "name": "Compound_25810", + "mw": 178.21 + }, + { + "smiles": "CN(CC(=O)O)N=O", + "cid": 25811, + "name": "Compound_25811", + "mw": 118.09 + }, + { + "smiles": "CCCCCCC#CC(OC)OC", + "cid": 25812, + "name": "Compound_25812", + "mw": 184.28 + }, + { + "smiles": "C1=CC=C2C(=C1)N=NN2CCOC(=O)N", + "cid": 25813, + "name": "Compound_25813", + "mw": 206.2 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 25814, + "name": "Compound_25814", + "mw": 209.29 + }, + { + "smiles": "CC(=O)NCCSP(=S)(OC)OC", + "cid": 25815, + "name": "Compound_25815", + "mw": 243.29 + }, + { + "smiles": "CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)N", + "cid": 25816, + "name": "Compound_25816", + "mw": 283.24 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3", + "cid": 25817, + "name": "Compound_25817", + "mw": 289.38 + }, + { + "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)SC3=CC=C(C=C3)Cl)SC4=CC=C(C=C4)Cl)Cl", + "cid": 25818, + "name": "Compound_25818", + "mw": 508.91 + }, + { + "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)SC3=CC=C(C=C3)C)SC4=CC=C(C=C4)C", + "cid": 25819, + "name": "Compound_25819", + "mw": 447.65 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)C", + "cid": 25820, + "name": "Compound_25820", + "mw": 434.83 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)O[Si](C)(C)C", + "cid": 25821, + "name": "Compound_25821", + "mw": 707.29 + }, + { + "smiles": "C=COP(=O)(CCl)CCl", + "cid": 25822, + "name": "Compound_25822", + "mw": 188.98 + }, + { + "smiles": "CC(CCC(C)Cl)Cl", + "cid": 25823, + "name": "Compound_25823", + "mw": 155.07 + }, + { + "smiles": "C1=NN=C(S1)CCN", + "cid": 25824, + "name": "Compound_25824", + "mw": 129.19 + }, + { + "smiles": "CCCCCCCCCCCCO[N+](=O)[O-]", + "cid": 25825, + "name": "Compound_25825", + "mw": 231.34 + }, + { + "smiles": "CC[Hg].CC[Hg+].[SH-]", + "cid": 25826, + "name": "Compound_25826", + "mw": 492.38 + }, + { + "smiles": "C1CN1C(=O)NC2=CC=CC=C2", + "cid": 25827, + "name": "Compound_25827", + "mw": 162.19 + }, + { + "smiles": "CNC(=O)N1CC1", + "cid": 25828, + "name": "Compound_25828", + "mw": 100.12 + }, + { + "smiles": "CC(C=C(Cl)Cl)Cl", + "cid": 25829, + "name": "Compound_25829", + "mw": 159.44 + }, + { + "smiles": "C(CN=C(N)N)N=C(N)N", + "cid": 25831, + "name": "Compound_25831", + "mw": 144.18 + }, + { + "smiles": "CCCCCC(=O)O.C1CCC(CC1)NC2CCCCC2", + "cid": 25832, + "name": "Compound_25832", + "mw": 297.48 + }, + { + "smiles": "CCC=CC#N", + "cid": 25833, + "name": "Compound_25833", + "mw": 81.12 + }, + { + "smiles": "CCOP(=O)(OCC)SCC1=CC=CC=C1", + "cid": 25834, + "name": "Compound_25834", + "mw": 260.3 + }, + { + "smiles": "CCCCCCCC(C)CCCCC", + "cid": 25835, + "name": "Compound_25835", + "mw": 198.39 + }, + { + "smiles": "CCCCCCOC(=O)CSC#N", + "cid": 25836, + "name": "Compound_25836", + "mw": 201.29 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=COC(=O)C=C7)C)C=O)CO)O)O)O", + "cid": 25838, + "name": "Compound_25838", + "mw": 724.8 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Br)N", + "cid": 25840, + "name": "Compound_25840", + "mw": 217.02 + }, + { + "smiles": "C(C#N)C1=NC(=NC(=N1)N)N", + "cid": 25841, + "name": "Compound_25841", + "mw": 150.14 + }, + { + "smiles": "CCCC[Pb](CCCC)(CCCC)Cl", + "cid": 25842, + "name": "Compound_25842", + "mw": 414.0 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)N", + "cid": 25843, + "name": "Compound_25843", + "mw": 247.26 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Cr+2]", + "cid": 25845, + "name": "Compound_25845", + "mw": 614.92 + }, + { + "smiles": "C1CCC(CC1)NC(=O)N2CC2", + "cid": 25846, + "name": "Compound_25846", + "mw": 168.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2C=O)C=CC5=CC=CC(=C54)C=C3", + "cid": 25847, + "name": "Compound_25847", + "mw": 280.33 + }, + { + "smiles": "CC1CCCCC1(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", + "cid": 25848, + "name": "Compound_25848", + "mw": 311.9 + }, + { + "smiles": "CC1CCCCC1(C2=CC=CC=C2C)OCCN(C)C", + "cid": 25849, + "name": "Compound_25849", + "mw": 275.44 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", + "cid": 25850, + "name": "Compound_25850", + "mw": 325.92 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2C)OCCN(C)C", + "cid": 25851, + "name": "Compound_25851", + "mw": 289.46 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2CC)OCC[NH+](C)C.[Cl-]", + "cid": 25852, + "name": "Compound_25852", + "mw": 339.95 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2CC)OCCN(C)C", + "cid": 25853, + "name": "Compound_25853", + "mw": 303.49 + }, + { + "smiles": "CC1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 25854, + "name": "Compound_25854", + "mw": 339.95 + }, + { + "smiles": "CC1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", + "cid": 25855, + "name": "Compound_25855", + "mw": 303.49 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 25856, + "name": "Compound_25856", + "mw": 353.98 + }, + { + "smiles": "CCC1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", + "cid": 25857, + "name": "Compound_25857", + "mw": 317.52 + }, + { + "smiles": "CC(C)C1CCCCC1(C2=CC=CC=C2C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 25858, + "name": "Compound_25858", + "mw": 368.01 + }, + { + "smiles": "CC(C)C1CCCCC1(C2=CC=CC=C2C(C)C)OCCN(C)C", + "cid": 25859, + "name": "Compound_25859", + "mw": 331.54 + }, + { + "smiles": "CC(=C)C(=O)OCOCC=O", + "cid": 25860, + "name": "Compound_25860", + "mw": 158.15 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C=CC2=CC=C(C=C2)O)O", + "cid": 25861, + "name": "Compound_25861", + "mw": 240.26 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O", + "cid": 25862, + "name": "Compound_25862", + "mw": 286.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)N", + "cid": 25863, + "name": "Compound_25863", + "mw": 637.44 + }, + { + "smiles": "CCCCCC(C)NC1CC1", + "cid": 25864, + "name": "Compound_25864", + "mw": 155.28 + }, + { + "smiles": "CCCCCC(C)N(C)C1CC1", + "cid": 25865, + "name": "Compound_25865", + "mw": 169.31 + }, + { + "smiles": "C1CC1NCC2=CC=CC=C2", + "cid": 25866, + "name": "Compound_25866", + "mw": 147.22 + }, + { + "smiles": "CN(C)C=NCCCCCCN=CN(C)C", + "cid": 25867, + "name": "Compound_25867", + "mw": 226.37 + }, + { + "smiles": "C(CCO)CN", + "cid": 25868, + "name": "Compound_25868", + "mw": 89.14 + }, + { + "smiles": "CCCC(C(C)N)O", + "cid": 25869, + "name": "Compound_25869", + "mw": 117.19 + }, + { + "smiles": "CN(C)CCCC(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 25870, + "name": "Compound_25870", + "mw": 337.51 + }, + { + "smiles": "CCN(CC)CCCC(CCCN(CC)CC)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 25871, + "name": "Compound_25871", + "mw": 393.62 + }, + { + "smiles": "C1CCN(C1)CCCC(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 25872, + "name": "Compound_25872", + "mw": 278.4 + }, + { + "smiles": "C1CCN(CC1)CCCC(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 25873, + "name": "Compound_25873", + "mw": 292.43 + }, + { + "smiles": "CC(C)C(CCCN1CCCCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 25874, + "name": "Compound_25874", + "mw": 334.51 + }, + { + "smiles": "C1COCCN1CCCC(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 25875, + "name": "Compound_25875", + "mw": 294.4 + }, + { + "smiles": "CC(C)C(CCCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32", + "cid": 25876, + "name": "Compound_25876", + "mw": 336.48 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1SC)SC.[Cl-]", + "cid": 25877, + "name": "Compound_25877", + "mw": 334.94 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1SC)SC", + "cid": 25878, + "name": "Compound_25878", + "mw": 298.48 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=CC(=O)C=C[C@]35C", + "cid": 25880, + "name": "Compound_25880", + "mw": 368.47 + }, + { + "smiles": "C1CC(C1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", + "cid": 25881, + "name": "Compound_25881", + "mw": 257.72 + }, + { + "smiles": "C1CC(C1)NCC(=O)C2=CC(=C(C=C2)O)O", + "cid": 25882, + "name": "Compound_25882", + "mw": 221.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCNC(C)C", + "cid": 25883, + "name": "Compound_25883", + "mw": 311.6 + }, + { + "smiles": "CC1=CC=C(C=C1)CN=C(N)N", + "cid": 25884, + "name": "Compound_25884", + "mw": 163.22 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN=C(N)N)OC", + "cid": 25886, + "name": "Compound_25886", + "mw": 223.28 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC#N", + "cid": 25887, + "name": "Compound_25887", + "mw": 207.23 + }, + { + "smiles": "C1CCC2=C(C1)C=CC=C2C3=NCCN3", + "cid": 25888, + "name": "Compound_25888", + "mw": 200.28 + }, + { + "smiles": "CC1(N=C(N=C(N1C2=CC(=C(C=C2)Cl)Cl)N)N)C", + "cid": 25889, + "name": "Compound_25889", + "mw": 286.17 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O", + "cid": 25890, + "name": "Compound_25890", + "mw": 268.31 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)O)C=C3", + "cid": 25891, + "name": "Compound_25891", + "mw": 268.31 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2", + "cid": 25892, + "name": "Compound_25892", + "mw": 286.33 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2", + "cid": 25893, + "name": "Compound_25893", + "mw": 268.31 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)C=O)C=CC4=CC=CC=C42", + "cid": 25894, + "name": "Compound_25894", + "mw": 270.33 + }, + { + "smiles": "CC1=CC2=CC3=CC=CC=C3[N+](=C2C=C1)C.COS(=O)(=O)[O-]", + "cid": 25895, + "name": "Compound_25895", + "mw": 319.38 + }, + { + "smiles": "C[N+]1=C2C(=CC3=CC=CC=C31)C=CC=C2N.[Cl-]", + "cid": 25897, + "name": "Compound_25897", + "mw": 244.72 + }, + { + "smiles": "CCCOC(=O)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 25899, + "name": "Compound_25899", + "mw": 355.52 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC(C)C", + "cid": 25900, + "name": "Compound_25900", + "mw": 355.52 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OCC#CI", + "cid": 25901, + "name": "Compound_25901", + "mw": 326.95 + }, + { + "smiles": "CN1C2=CC=CC=C2N=N1", + "cid": 25902, + "name": "Compound_25902", + "mw": 133.15 + }, + { + "smiles": "CC[NH+](CC)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 25903, + "name": "Compound_25903", + "mw": 346.34 + }, + { + "smiles": "CCN(CC)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl", + "cid": 25904, + "name": "Compound_25904", + "mw": 309.88 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", + "cid": 25905, + "name": "Compound_25905", + "mw": 316.38 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O", + "cid": 25906, + "name": "Compound_25906", + "mw": 316.38 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)[O-])C(=O)[O-].[K+].[K+]", + "cid": 25907, + "name": "Compound_25907", + "mw": 532.52 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)O)C(=O)O", + "cid": 25908, + "name": "Compound_25908", + "mw": 456.34 + }, + { + "smiles": "CC(C)(C[SnH](CC(C)(C)C1=CC=CC=C1)CC(C)(C)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 25910, + "name": "Compound_25910", + "mw": 519.36 + }, + { + "smiles": "CCCCC(CC)CN1C(=O)C2C(C1=O)C3(CCC2(C=C3)C)C(C)C", + "cid": 25911, + "name": "Compound_25911", + "mw": 345.53 + }, + { + "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC", + "cid": 25912, + "name": "Compound_25912", + "mw": 293.55 + }, + { + "smiles": "CCCCCCCCCCCCCC=C", + "cid": 25913, + "name": "Compound_25913", + "mw": 210.4 + }, + { + "smiles": "CCCCNCC", + "cid": 25914, + "name": "Compound_25914", + "mw": 101.19 + }, + { + "smiles": "CCC1=NC=C(N=C1)C", + "cid": 25915, + "name": "Compound_25915", + "mw": 122.17 + }, + { + "smiles": "CCC1=NC(=CN=C1C)C", + "cid": 25916, + "name": "Compound_25916", + "mw": 136.2 + }, + { + "smiles": "CC(C)OC(=O)CC#N", + "cid": 25917, + "name": "Compound_25917", + "mw": 127.14 + }, + { + "smiles": "CC(C)COC(=O)CC#N", + "cid": 25918, + "name": "Compound_25918", + "mw": 141.17 + }, + { + "smiles": "C=CCOC(=O)CC#N", + "cid": 25919, + "name": "Compound_25919", + "mw": 125.13 + }, + { + "smiles": "CCCCCCOC(=O)CC#N", + "cid": 25920, + "name": "Compound_25920", + "mw": 169.22 + }, + { + "smiles": "CCCC(=N)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 25921, + "name": "Compound_25921", + "mw": 338.54 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)CC(=O)NO", + "cid": 25922, + "name": "Compound_25922", + "mw": 209.24 + }, + { + "smiles": "CC(C)C1CC(C1)C(=O)O", + "cid": 25923, + "name": "Compound_25923", + "mw": 142.2 + }, + { + "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCC.[Cl-]", + "cid": 25924, + "name": "Compound_25924", + "mw": 433.08 + }, + { + "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCC", + "cid": 25925, + "name": "Compound_25925", + "mw": 396.62 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 25926, + "name": "Compound_25926", + "mw": 313.4 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCN(C)C", + "cid": 25927, + "name": "Compound_25927", + "mw": 202.3 + }, + { + "smiles": "C[As](=S)=[As](=S)C", + "cid": 25929, + "name": "Compound_25929", + "mw": 244.05 + }, + { + "smiles": "CC1=CC(=NN1CC=C)C", + "cid": 25930, + "name": "Compound_25930", + "mw": 136.2 + }, + { + "smiles": "CCCCCCCCCCCC=NO", + "cid": 25931, + "name": "Compound_25931", + "mw": 199.34 + }, + { + "smiles": "C1CCC(CC1)C2=C(C=C(C(=C2)Cl)CC(=O)O)Cl", + "cid": 25932, + "name": "Compound_25932", + "mw": 287.19 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCCCNCCCNS(=O)(=O)C2=CC=C(C=C2)C.Cl", + "cid": 25933, + "name": "Compound_25933", + "mw": 476.06 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCCCNCCCNS(=O)(=O)C2=CC=C(C=C2)C", + "cid": 25934, + "name": "Compound_25934", + "mw": 439.6 + }, + { + "smiles": "C(COCC(=O)O)O", + "cid": 25935, + "name": "Compound_25935", + "mw": 120.1 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)OC2=NNC(=O)C=C2)Cl)Cl", + "cid": 25936, + "name": "Compound_25936", + "mw": 285.09 + }, + { + "smiles": "CC(COCC1CC2C3=CC=CC=C3C1C4=CC=CC=C24)[N+](C)(C)C.[I-]", + "cid": 25937, + "name": "Compound_25937", + "mw": 463.4 + }, + { + "smiles": "C1CC(OC1=O)(C2=CC=CC=C2)C(=O)N", + "cid": 25939, + "name": "Compound_25939", + "mw": 205.21 + }, + { + "smiles": "C1C(C(OC1=O)C2=CC=CC=C2)C(=O)N", + "cid": 25940, + "name": "Compound_25940", + "mw": 205.21 + }, + { + "smiles": "CCN(CC)C(=O)C1(CCC(=O)O1)C2=CC=CC=C2", + "cid": 25941, + "name": "Compound_25941", + "mw": 261.32 + }, + { + "smiles": "CCN(CC)C(=O)C1CC(=O)OC1C2=CC=CC=C2", + "cid": 25942, + "name": "Compound_25942", + "mw": 261.32 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC=C2", + "cid": 25943, + "name": "Compound_25943", + "mw": 148.16 + }, + { + "smiles": "C[NH+](C)CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 25944, + "name": "Compound_25944", + "mw": 224.74 + }, + { + "smiles": "C(CCO)CC(=O)O", + "cid": 25945, + "name": "Compound_25945", + "mw": 118.13 + }, + { + "smiles": "COC1=CC(=C(C=C1)CC[NH3+])C2=CC=CC=C2.[Cl-]", + "cid": 25946, + "name": "Compound_25946", + "mw": 263.77 + }, + { + "smiles": "COC1=CC(=C(C=C1)CCN)C2=CC=CC=C2", + "cid": 25947, + "name": "Compound_25947", + "mw": 227.31 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N)C", + "cid": 25948, + "name": "Compound_25948", + "mw": 197.28 + }, + { + "smiles": "CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]", + "cid": 25949, + "name": "Compound_25949", + "mw": 263.78 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Cl", + "cid": 25950, + "name": "Compound_25950", + "mw": 230.69 + }, + { + "smiles": "C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2", + "cid": 25954, + "name": "Compound_25954", + "mw": 228.32 + }, + { + "smiles": "C1COC2C(O1)OCCO2", + "cid": 25956, + "name": "Compound_25956", + "mw": 146.14 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C(=O)C)N=C1CC3=CC=C(C=C3)OCC", + "cid": 25957, + "name": "Compound_25957", + "mw": 393.53 + }, + { + "smiles": "C1CCC2=C(C1)C=CC(=C2)C(=O)N", + "cid": 25958, + "name": "Compound_25958", + "mw": 175.23 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)OCC(=O)O", + "cid": 25961, + "name": "Compound_25961", + "mw": 299.29 + }, + { + "smiles": "CC=C(C)CCl", + "cid": 25964, + "name": "Compound_25964", + "mw": 104.58 + }, + { + "smiles": "CCCCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 25966, + "name": "Compound_25966", + "mw": 354.56 + }, + { + "smiles": "C(C(C(=O)O)N)SC(=CCl)Cl", + "cid": 25967, + "name": "Compound_25967", + "mw": 216.09 + }, + { + "smiles": "CN(C)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl", + "cid": 25968, + "name": "Compound_25968", + "mw": 348.86 + }, + { + "smiles": "C1=CC(=CC(=C1)NC2=C(C=NC=C2)C(=O)O)C(F)(F)F", + "cid": 25969, + "name": "Compound_25969", + "mw": 282.22 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O", + "cid": 25971, + "name": "Compound_25971", + "mw": 1272.45 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)C(=O)O", + "cid": 25972, + "name": "Compound_25972", + "mw": 222.28 + }, + { + "smiles": "CN(C)C(=O)CCCCCCCC(=O)N(C)C", + "cid": 25973, + "name": "Compound_25973", + "mw": 242.36 + }, + { + "smiles": "CCCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](CC)CC.[Cl-]", + "cid": 25976, + "name": "Compound_25976", + "mw": 389.97 + }, + { + "smiles": "CCCC(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N(CC)CC", + "cid": 25977, + "name": "Compound_25977", + "mw": 353.51 + }, + { + "smiles": "C(C[NH-])N.C(C[NH-])N.[Cu+2]", + "cid": 25978, + "name": "Compound_25978", + "mw": 181.73 + }, + { + "smiles": "C[NH2+]CC1=CC=CC=C1.[Cl-]", + "cid": 25979, + "name": "Compound_25979", + "mw": 157.64 + }, + { + "smiles": "CC(C)CC(C)(C)C=C", + "cid": 25980, + "name": "Compound_25980", + "mw": 126.24 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[K+].[K+]", + "cid": 25981, + "name": "Compound_25981", + "mw": 242.31 + }, + { + "smiles": "CC(COCC(C)OC)O", + "cid": 25982, + "name": "Compound_25982", + "mw": 148.2 + }, + { + "smiles": "C1CC[NH+](CC1)C2CCC(CC2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 25983, + "name": "Compound_25983", + "mw": 307.87 + }, + { + "smiles": "C1CCN(CC1)C2CCC(CC2)C(=O)C3=CC=CC=C3", + "cid": 25984, + "name": "Compound_25984", + "mw": 271.4 + }, + { + "smiles": "CC(C)(C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", + "cid": 25985, + "name": "Compound_25985", + "mw": 384.95 + }, + { + "smiles": "CC(C)(C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3", + "cid": 25986, + "name": "Compound_25986", + "mw": 348.49 + }, + { + "smiles": "COP(=S)(OC)SCN1C(=O)SC(=N1)SC", + "cid": 25987, + "name": "Compound_25987", + "mw": 318.41 + }, + { + "smiles": "C([C@@H](C(=O)O)N[C@](CC(=O)O)(C(=O)O)N)C(=O)N", + "cid": 25988, + "name": "Compound_25988", + "mw": 263.21 + }, + { + "smiles": "CC(=O)N[Si](C)(C)C", + "cid": 25989, + "name": "Compound_25989", + "mw": 131.25 + }, + { + "smiles": "C[N+](C)(C)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 25990, + "name": "Compound_25990", + "mw": 320.11 + }, + { + "smiles": "C[N+](C)(C)CCCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 25992, + "name": "Compound_25992", + "mw": 334.14 + }, + { + "smiles": "CC[N+](C)(C)CCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 25994, + "name": "Compound_25994", + "mw": 362.19 + }, + { + "smiles": "CC[N+](C)(C)CCCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 25996, + "name": "Compound_25996", + "mw": 376.22 + }, + { + "smiles": "C1C(O1)COC(=O)C2=CC=CC=C2", + "cid": 25998, + "name": "Compound_25998", + "mw": 178.19 + }, + { + "smiles": "C=CCN1C2=CC=CC=C2OC1=O", + "cid": 25999, + "name": "Compound_25999", + "mw": 175.19 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O.C(CO[N+](=O)[O-])N", + "cid": 26000, + "name": "Compound_26000", + "mw": 278.29 + }, + { + "smiles": "C(CO[N+](=O)[O-])N", + "cid": 26001, + "name": "Compound_26001", + "mw": 106.08 + }, + { + "smiles": "C[N+](C)(C)CC=C.[I-]", + "cid": 26005, + "name": "Compound_26005", + "mw": 227.09 + }, + { + "smiles": "C[N+](C)(C)CCC=C.[I-]", + "cid": 26006, + "name": "Compound_26006", + "mw": 241.12 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", + "cid": 26008, + "name": "Compound_26008", + "mw": 295.39 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)Cl", + "cid": 26009, + "name": "Compound_26009", + "mw": 213.62 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N(C)C)C3=CC=CC=C3", + "cid": 26013, + "name": "Compound_26013", + "mw": 380.53 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCCC3)C4=CC=CC=C4", + "cid": 26015, + "name": "Compound_26015", + "mw": 406.57 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4", + "cid": 26017, + "name": "Compound_26017", + "mw": 422.57 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4.Cl.Cl.Cl", + "cid": 26018, + "name": "Compound_26018", + "mw": 545.0 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4", + "cid": 26019, + "name": "Compound_26019", + "mw": 435.61 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)C(CC2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)C(=O)OCC)C5=CC=CC=C5", + "cid": 26021, + "name": "Compound_26021", + "mw": 568.76 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3OC2=O.Cl.Cl", + "cid": 26022, + "name": "Compound_26022", + "mw": 348.27 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3OC2=O", + "cid": 26023, + "name": "Compound_26023", + "mw": 275.35 + }, + { + "smiles": "CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 26025, + "name": "Compound_26025", + "mw": 825.73 + }, + { + "smiles": "CCOC1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2CCN4CCCCC4", + "cid": 26027, + "name": "Compound_26027", + "mw": 381.55 + }, + { + "smiles": "CSC(C(=O)N)NC(=O)C1=CC=CC=C1", + "cid": 26028, + "name": "Compound_26028", + "mw": 224.29 + }, + { + "smiles": "CNC1=NC(=NC(=N1)N)N", + "cid": 26029, + "name": "Compound_26029", + "mw": 140.15 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ho+3]", + "cid": 26032, + "name": "Compound_26032", + "mw": 354.03 + }, + { + "smiles": "CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C", + "cid": 26033, + "name": "Compound_26033", + "mw": 373.37 + }, + { + "smiles": "COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O", + "cid": 26034, + "name": "Compound_26034", + "mw": 330.29 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C", + "cid": 26035, + "name": "Compound_26035", + "mw": 326.47 + }, + { + "smiles": "CN1CCN(C1=S)C", + "cid": 26036, + "name": "Compound_26036", + "mw": 130.22 + }, + { + "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]", + "cid": 26039, + "name": "Compound_26039", + "mw": 170.73 + }, + { + "smiles": "C=O.C=O.C=O.C=O.C=O.[Fe]", + "cid": 26040, + "name": "Compound_26040", + "mw": 205.97 + }, + { + "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]", + "cid": 26041, + "name": "Compound_26041", + "mw": 317.71 + }, + { + "smiles": "CC(=NN(C)C)C1=CC=CC=C1", + "cid": 26048, + "name": "Compound_26048", + "mw": 162.24 + }, + { + "smiles": "CC1=CCC2C(C1)C2(C)C", + "cid": 26049, + "name": "Compound_26049", + "mw": 136.24 + }, + { + "smiles": "CN(C)CCOC1=CC=CC=C1", + "cid": 26050, + "name": "Compound_26050", + "mw": 165.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2OC(P(=O)(C(O2)C3=CC=CC=C3)O)C4=CC=CC=C4", + "cid": 26055, + "name": "Compound_26055", + "mw": 366.35 + }, + { + "smiles": "CCC(CC)CCC(C)C", + "cid": 26056, + "name": "Compound_26056", + "mw": 142.29 + }, + { + "smiles": "CCCC(C)(C)C(C)(C)C", + "cid": 26057, + "name": "Compound_26057", + "mw": 142.29 + }, + { + "smiles": "CC(CC(C)(C)C)CC(C)(C)C", + "cid": 26058, + "name": "Compound_26058", + "mw": 170.34 + }, + { + "smiles": "C(CN)C(C(=O)O)O", + "cid": 26062, + "name": "Compound_26062", + "mw": 119.12 + }, + { + "smiles": "CC12CCCCC1(C=C(C=C2)O)C", + "cid": 26067, + "name": "Compound_26067", + "mw": 178.28 + }, + { + "smiles": "CC(C)(C)C1CCCCC1O", + "cid": 26068, + "name": "Compound_26068", + "mw": 156.27 + }, + { + "smiles": "C1[C@H]([C@@H]1[NH3+])C2=CC=CC=C2.C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2.[O-]S(=O)(=O)[O-]", + "cid": 26069, + "name": "Compound_26069", + "mw": 364.47 + }, + { + "smiles": "C1[C@@H]([C@H]1N)C2=CC=CC=C2", + "cid": 26070, + "name": "Compound_26070", + "mw": 133.19 + }, + { + "smiles": "C1COCC[NH+]1CCC(=O)C(C2=CC=CC=C2)N3C=CC=C3C(=O)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 26071, + "name": "Compound_26071", + "mw": 594.62 + }, + { + "smiles": "C1COCCN1CCC(=O)C(C2=CC=CC=C2)N3C=CC=C3C(=O)C4=CC=CC=C4", + "cid": 26072, + "name": "Compound_26072", + "mw": 402.49 + }, + { + "smiles": "CCO[Si](C)(C)CCl", + "cid": 26073, + "name": "Compound_26073", + "mw": 152.7 + }, + { + "smiles": "CSC(=O)NC1=CC=CC=C1", + "cid": 26074, + "name": "Compound_26074", + "mw": 167.23 + }, + { + "smiles": "CC1=CC(=O)N(C(=O)N1C)C", + "cid": 26075, + "name": "Compound_26075", + "mw": 154.17 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(CC)C2=CC=C(C=C2)S(=O)(=O)[O-].[K+].[K+]", + "cid": 26078, + "name": "Compound_26078", + "mw": 474.68 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)S(=O)(=O)O)C(CC)C2=CC=C(C=C2)S(=O)(=O)O", + "cid": 26079, + "name": "Compound_26079", + "mw": 398.5 + }, + { + "smiles": "CCN(CC)CCOCC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 26081, + "name": "Compound_26081", + "mw": 297.4 + }, + { + "smiles": "CC(C1=CC=CC=C1Cl)O", + "cid": 26082, + "name": "Compound_26082", + "mw": 156.61 + }, + { + "smiles": "CC1(C=COC1=O)C", + "cid": 26083, + "name": "Compound_26083", + "mw": 112.13 + }, + { + "smiles": "CN(C)CCOCC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 26084, + "name": "Compound_26084", + "mw": 269.34 + }, + { + "smiles": "C(CO)N(CCO)N", + "cid": 26086, + "name": "Compound_26086", + "mw": 120.15 + }, + { + "smiles": "CCC1=CC=CC=C1C2(CCCCC2C)OCC[NH+](C)C.[Cl-]", + "cid": 26087, + "name": "Compound_26087", + "mw": 325.92 + }, + { + "smiles": "CCC1=CC=CC=C1C2(CCCCC2C)OCCN(C)C", + "cid": 26088, + "name": "Compound_26088", + "mw": 289.46 + }, + { + "smiles": "C(CN)CNCCN", + "cid": 26091, + "name": "Compound_26091", + "mw": 117.2 + }, + { + "smiles": "CCC(CCCN(C)C)(C#N)C1=CC=CC2=CC=CC=C21", + "cid": 26092, + "name": "Compound_26092", + "mw": 280.42 + }, + { + "smiles": "C1=CC=C(C=C1)C#CC=C(C#N)C#N", + "cid": 26093, + "name": "Compound_26093", + "mw": 178.19 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC)N(CC)CC", + "cid": 26094, + "name": "Compound_26094", + "mw": 225.3 + }, + { + "smiles": "C1=CN=CC(=C1N)Br", + "cid": 26095, + "name": "Compound_26095", + "mw": 173.01 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NCO", + "cid": 26097, + "name": "Compound_26097", + "mw": 152.15 + }, + { + "smiles": "CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C", + "cid": 26098, + "name": "Compound_26098", + "mw": 300.36 + }, + { + "smiles": "CN(C)CCCN1C(=O)CSCC2=C1C=CC(=C2)Cl", + "cid": 26099, + "name": "Compound_26099", + "mw": 298.84 + }, + { + "smiles": "C[C@@]1(CCC2C1CCC3C2CC[C@@H]4C3(CS(=O)CC4)C)O", + "cid": 26100, + "name": "Compound_26100", + "mw": 310.5 + }, + { + "smiles": "C=C(C1CCC(=CC1)Cl)Cl", + "cid": 26101, + "name": "Compound_26101", + "mw": 177.07 + }, + { + "smiles": "C=C(C1CCC=C(C1)Cl)Cl", + "cid": 26102, + "name": "Compound_26102", + "mw": 177.07 + }, + { + "smiles": "C12=C(NC(=O)NC1=O)N=C(N2)Cl", + "cid": 26103, + "name": "Compound_26103", + "mw": 186.56 + }, + { + "smiles": "C1CCC(CC1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 26104, + "name": "Compound_26104", + "mw": 249.27 + }, + { + "smiles": "COCC(CN1C=CN=C1[N+](=O)[O-])O", + "cid": 26105, + "name": "Compound_26105", + "mw": 201.18 + }, + { + "smiles": "C1=CN(C(=N1)[N+](=O)[O-])CC(CO)O", + "cid": 26106, + "name": "Compound_26106", + "mw": 187.16 + }, + { + "smiles": "CCC(CN)O", + "cid": 26107, + "name": "Compound_26107", + "mw": 89.14 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl", + "cid": 26108, + "name": "Compound_26108", + "mw": 271.19 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", + "cid": 26109, + "name": "Compound_26109", + "mw": 260.29 + }, + { + "smiles": "CC1(C2CCC1(C(=NO)C2)C)C", + "cid": 26110, + "name": "Compound_26110", + "mw": 167.25 + }, + { + "smiles": "C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 26111, + "name": "Compound_26111", + "mw": 653.73 + }, + { + "smiles": "C1C(O1)CC2=C(C(=CC=C2)CC3CO3)OCC4CO4", + "cid": 26113, + "name": "Compound_26113", + "mw": 262.3 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)C(CCSC)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 26114, + "name": "Compound_26114", + "mw": 471.53 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)C(CCSC)N", + "cid": 26115, + "name": "Compound_26115", + "mw": 321.45 + }, + { + "smiles": "CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O", + "cid": 26116, + "name": "Compound_26116", + "mw": 886.99 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)CC(=O)O", + "cid": 26117, + "name": "Compound_26117", + "mw": 176.17 + }, + { + "smiles": "CCN(CC)C(=S)SCNC(=O)C1=CC=CC=C1", + "cid": 26119, + "name": "Compound_26119", + "mw": 282.43 + }, + { + "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)N", + "cid": 26120, + "name": "Compound_26120", + "mw": 178.19 + }, + { + "smiles": "COC(=O)N(CCCl)N=O", + "cid": 26121, + "name": "Compound_26121", + "mw": 166.56 + }, + { + "smiles": "CC1(C(C(C1O)(C)C)N(C)C)C", + "cid": 26123, + "name": "Compound_26123", + "mw": 171.28 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1", + "cid": 26124, + "name": "Compound_26124", + "mw": 298.3 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2", + "cid": 26128, + "name": "Compound_26128", + "mw": 227.26 + }, + { + "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Na+].[Na+].[Na+].[Na+].[Fe+2]", + "cid": 26129, + "name": "Compound_26129", + "mw": 303.91 + }, + { + "smiles": "C1=C[N+](=CC=C1C(=O)O)[O-]", + "cid": 26130, + "name": "Compound_26130", + "mw": 139.11 + }, + { + "smiles": "CC1CCCN(C1)N=O", + "cid": 26131, + "name": "Compound_26131", + "mw": 128.18 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl", + "cid": 26132, + "name": "Compound_26132", + "mw": 223.49 + }, + { + "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO", + "cid": 26133, + "name": "Compound_26133", + "mw": 432.56 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)NC(=O)OC", + "cid": 26134, + "name": "Compound_26134", + "mw": 266.3 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C(=C1)O", + "cid": 26135, + "name": "Compound_26135", + "mw": 158.2 + }, + { + "smiles": "C1CCN2CCCC2C1", + "cid": 26136, + "name": "Compound_26136", + "mw": 125.21 + }, + { + "smiles": "C1CN=C(N1)C2=CC=CC3=CC=CC=C32", + "cid": 26137, + "name": "Compound_26137", + "mw": 196.25 + }, + { + "smiles": "C1C(OC2=CC=CC=C2O1)C(CNCCO)O", + "cid": 26138, + "name": "Compound_26138", + "mw": 239.27 + }, + { + "smiles": "C1C(OC2=CC=CC=C2O1)C(CNCCCO)O", + "cid": 26139, + "name": "Compound_26139", + "mw": 253.3 + }, + { + "smiles": "CC(CNCC(C1COC2=CC=CC=C2O1)O)O", + "cid": 26140, + "name": "Compound_26140", + "mw": 253.3 + }, + { + "smiles": "COCCNCC(C1COC2=CC=CC=C2O1)O", + "cid": 26141, + "name": "Compound_26141", + "mw": 253.3 + }, + { + "smiles": "CN(CCOC)CC(C1COC2=CC=CC=C2O1)O", + "cid": 26142, + "name": "Compound_26142", + "mw": 267.32 + }, + { + "smiles": "CN(CCCOC)CC(C1COC2=CC=CC=C2O1)O", + "cid": 26143, + "name": "Compound_26143", + "mw": 281.35 + }, + { + "smiles": "CN(CCCCOC)CC(C1COC2=CC=CC=C2O1)O", + "cid": 26144, + "name": "Compound_26144", + "mw": 295.38 + }, + { + "smiles": "CC(C(C1COC2=CC=CC=C2O1)O)NCCCCOC", + "cid": 26145, + "name": "Compound_26145", + "mw": 295.38 + }, + { + "smiles": "CC(CNCCOC)(C1COC2=CC=CC=C2O1)O", + "cid": 26146, + "name": "Compound_26146", + "mw": 267.32 + }, + { + "smiles": "CC(CNCCCCOC)(C1COC2=CC=CC=C2O1)O", + "cid": 26147, + "name": "Compound_26147", + "mw": 295.38 + }, + { + "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCOC)O", + "cid": 26148, + "name": "Compound_26148", + "mw": 267.32 + }, + { + "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCCOC)O", + "cid": 26149, + "name": "Compound_26149", + "mw": 281.35 + }, + { + "smiles": "CC1C(OC2=CC=CC=C2O1)C(CNCCCCOC)O", + "cid": 26150, + "name": "Compound_26150", + "mw": 295.38 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=CC(=C(C=C2)N)C", + "cid": 26151, + "name": "Compound_26151", + "mw": 197.28 + }, + { + "smiles": "CCC(C1=CC=CC=C1)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 26152, + "name": "Compound_26152", + "mw": 365.95 + }, + { + "smiles": "CCC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 26153, + "name": "Compound_26153", + "mw": 329.49 + }, + { + "smiles": "CC(C1=CC=CC=C1)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 26154, + "name": "Compound_26154", + "mw": 351.92 + }, + { + "smiles": "CN(C)C(=NC1=CC(=C(C=C1)Cl)Cl)N", + "cid": 26155, + "name": "Compound_26155", + "mw": 232.11 + }, + { + "smiles": "CN1C(=S)CC2=CC=CC=C21", + "cid": 26156, + "name": "Compound_26156", + "mw": 163.25 + }, + { + "smiles": "CC1C2=CC=CC=C2N(C1=S)C", + "cid": 26157, + "name": "Compound_26157", + "mw": 177.27 + }, + { + "smiles": "C1CC(=CC2=CC=CC=N2)C(=O)C3=CC=CC=C31", + "cid": 26160, + "name": "Compound_26160", + "mw": 235.29 + }, + { + "smiles": "C1CC(=CC2=CN=CC=C2)C(=O)C3=CC=CC=C31", + "cid": 26161, + "name": "Compound_26161", + "mw": 235.29 + }, + { + "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)NS(=O)(=O)C)O", + "cid": 26162, + "name": "Compound_26162", + "mw": 288.37 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC45C3(CC(C(=O)C4O5)C#N)C", + "cid": 26163, + "name": "Compound_26163", + "mw": 329.44 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br", + "cid": 26164, + "name": "Compound_26164", + "mw": 943.17 + }, + { + "smiles": "C1CC(CCC1N=C=O)Cl", + "cid": 26165, + "name": "Compound_26165", + "mw": 159.62 + }, + { + "smiles": "CCCC[NH+](CCCC)CCC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 26166, + "name": "Compound_26166", + "mw": 359.99 + }, + { + "smiles": "CCCCN(CCCC)CCC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 26167, + "name": "Compound_26167", + "mw": 323.52 + }, + { + "smiles": "CC[NH+](CC)CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2.[Cl-]", + "cid": 26168, + "name": "Compound_26168", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2", + "cid": 26169, + "name": "Compound_26169", + "mw": 312.41 + }, + { + "smiles": "CC[NH+](CC)CCSC1=CC=C(C=C1)Cl.[Cl-]", + "cid": 26170, + "name": "Compound_26170", + "mw": 280.26 + }, + { + "smiles": "CCN(CC)CCSC1=CC=C(C=C1)Cl", + "cid": 26171, + "name": "Compound_26171", + "mw": 243.8 + }, + { + "smiles": "C1CCN(CC1)C2=NC(=NC3=CN=C(N=C32)N(CCO)CCO)N(CCO)CCO", + "cid": 26172, + "name": "Compound_26172", + "mw": 421.5 + }, + { + "smiles": "C1=C(C=C(C(=C1O)O)Cl)Cl", + "cid": 26173, + "name": "Compound_26173", + "mw": 179.0 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)OCO2)[NH3+].[Cl-]", + "cid": 26174, + "name": "Compound_26174", + "mw": 215.68 + }, + { + "smiles": "CC(CC1=CC2=C(C(=C1)OC)OCO2)N", + "cid": 26175, + "name": "Compound_26175", + "mw": 209.24 + }, + { + "smiles": "CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl", + "cid": 26176, + "name": "Compound_26176", + "mw": 327.57 + }, + { + "smiles": "C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl", + "cid": 26177, + "name": "Compound_26177", + "mw": 430.91 + }, + { + "smiles": "C=CCOC(=O)CC(=CC(=O)OCC=C)C(=O)OCC=C", + "cid": 26178, + "name": "Compound_26178", + "mw": 294.3 + }, + { + "smiles": "CCC(=O)C1=CC=CS1", + "cid": 26179, + "name": "Compound_26179", + "mw": 140.21 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cu+2]", + "cid": 26180, + "name": "Compound_26180", + "mw": 360.1 + }, + { + "smiles": "COC(=O)NC1=CC(=CC=C1)O", + "cid": 26181, + "name": "Compound_26181", + "mw": 167.16 + }, + { + "smiles": "CCCOC(=O)NC1=CC(=CC=C1)O", + "cid": 26182, + "name": "Compound_26182", + "mw": 195.22 + }, + { + "smiles": "CCCCNC(=O)OC1=CC=CC(=C1)NC(=O)OC", + "cid": 26183, + "name": "Compound_26183", + "mw": 266.3 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OC", + "cid": 26184, + "name": "Compound_26184", + "mw": 224.22 + }, + { + "smiles": "CCNC(=O)OC1=CC=CC(=C1)NC(=O)OC", + "cid": 26185, + "name": "Compound_26185", + "mw": 238.24 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC(=CC=C1)OC(=O)NC", + "cid": 26186, + "name": "Compound_26186", + "mw": 252.27 + }, + { + "smiles": "C1CCC(CC1)P(=O)(C2CCCCC2)C3CCCCC3", + "cid": 26187, + "name": "Compound_26187", + "mw": 296.44 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C[NH+]=CC=C2.[Cl-]", + "cid": 26189, + "name": "Compound_26189", + "mw": 278.78 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CN=CC=C2", + "cid": 26190, + "name": "Compound_26190", + "mw": 242.32 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=NC=C2.[Cl-]", + "cid": 26191, + "name": "Compound_26191", + "mw": 278.78 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=NC=C2", + "cid": 26192, + "name": "Compound_26192", + "mw": 242.32 + }, + { + "smiles": "C[NH+]1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 26193, + "name": "Compound_26193", + "mw": 347.84 + }, + { + "smiles": "CN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 26194, + "name": "Compound_26194", + "mw": 311.38 + }, + { + "smiles": "CCOC(=O)N(Cl)Cl", + "cid": 26195, + "name": "Compound_26195", + "mw": 157.98 + }, + { + "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C", + "cid": 26196, + "name": "Compound_26196", + "mw": 402.92 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC", + "cid": 26197, + "name": "Compound_26197", + "mw": 677.94 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(C2=CC=CC=C2)(Cl)Cl)(Cl)Cl", + "cid": 26199, + "name": "Compound_26199", + "mw": 320.05 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C(Cl)(Cl)Cl", + "cid": 26200, + "name": "Compound_26200", + "mw": 308.98 + }, + { + "smiles": "CCC1=NC(=NC(=N1)Cl)C2=CC=CC=C2", + "cid": 26201, + "name": "Compound_26201", + "mw": 219.68 + }, + { + "smiles": "CSC1=NC(=NC(=N1)Cl)Cl", + "cid": 26202, + "name": "Compound_26202", + "mw": 196.06 + }, 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"mw": 324.42 + }, + { + "smiles": "CCN(CC)C(=S)P(=O)(N(CC)CC)N(CC)CC", + "cid": 26211, + "name": "Compound_26211", + "mw": 307.44 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CN2)CN(C)C", + "cid": 26214, + "name": "Compound_26214", + "mw": 188.27 + }, + { + "smiles": "CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2.C(=CC(=O)O)C(=O)O", + "cid": 26215, + "name": "Compound_26215", + "mw": 391.47 + }, + { + "smiles": "CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2", + "cid": 26216, + "name": "Compound_26216", + "mw": 275.4 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)N2C(C=CC3=CC=CC=C32)C#N", + "cid": 26219, + "name": "Compound_26219", + "mw": 260.3 + }, + { + "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)NC(=O)C", + "cid": 26220, + "name": "Compound_26220", + "mw": 278.4 + }, + { + "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C#N", + "cid": 26221, + "name": "Compound_26221", + "mw": 246.35 + }, + { + "smiles": "CCCCCCCCOC1=C(C=C(C=C1)[NH3+])C(=O)C.[Cl-]", + "cid": 26222, + "name": "Compound_26222", + "mw": 299.84 + }, + { + "smiles": "CCCCCCCCOC1=C(C=C(C=C1)N)C(=O)C", + "cid": 26223, + "name": "Compound_26223", + "mw": 263.38 + }, + { + "smiles": "C(CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N)I)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)N)I", + "cid": 26225, + "name": "Compound_26225", + "mw": 1225.81 + }, + { + "smiles": "C1CCC(C1)NCC(C2=CC(=C(C=C2)O)O)O", + "cid": 26226, + "name": "Compound_26226", + "mw": 237.3 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC2CCCC2", + "cid": 26227, + "name": "Compound_26227", + "mw": 265.35 + }, + { + "smiles": "C1=CC(=CC=C1OCC(=O)O)Cl", + "cid": 26229, + "name": "Compound_26229", + "mw": 186.59 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)Cl)Cl", + "cid": 26230, + "name": "Compound_26230", + "mw": 210.09 + }, + { + "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)Cl)Cl", + "cid": 26232, + "name": "Compound_26232", + "mw": 272.16 + }, + { + "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)Cl)Cl", + "cid": 26233, + "name": "Compound_26233", + "mw": 297.24 + }, + { + "smiles": 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26362, + "name": "Compound_26362", + "mw": 442.43 + }, + { + "smiles": "CCNCCOC1=CC=C(C=C1)C2C(CCC3=CC=CC=C23)C4=CC=C(C=C4)Cl", + "cid": 26363, + "name": "Compound_26363", + "mw": 405.97 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCC[NH+](C)C.[Cl-]", + "cid": 26365, + "name": "Compound_26365", + "mw": 384.75 + }, + { + "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCCO", + "cid": 26366, + "name": "Compound_26366", + "mw": 322.52 + }, + { + "smiles": "CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 26367, + "name": "Compound_26367", + "mw": 293.2 + }, + { + "smiles": "C1N(CN(CN1N=O)N=O)N=O", + "cid": 26368, + "name": "Compound_26368", + "mw": 174.12 + }, + { + "smiles": "CC(C)(C(C)(C1=CC(=CC=C1)Cl)O)O", + "cid": 26369, + "name": "Compound_26369", + "mw": 214.69 + }, + { + "smiles": "CN(C=CC=CC=[N+](C)C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 26371, + "name": "Compound_26371", + "mw": 312.84 + }, + { + "smiles": "CCC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 26373, + "name": "Compound_26373", + "mw": 241.16 + }, + { + "smiles": "CCCCC(C)C(C)C.CCCC(C)CC(C)C.CC(C)CC(C)C(C)C", + "cid": 26374, + "name": "Compound_26374", + "mw": 384.78 + }, + { + "smiles": "CCCCC(C)C(C)C", + "cid": 26375, + "name": "Compound_26375", + "mw": 128.26 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1N2C(=CC=C2C3=CC=CC=C3)C.Cl", + "cid": 26376, + "name": "Compound_26376", + "mw": 384.95 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1N2C(=CC=C2C3=CC=CC=C3)C", + "cid": 26377, + "name": "Compound_26377", + "mw": 348.49 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCCN=C(N)N", + "cid": 26379, + "name": "Compound_26379", + "mw": 206.29 + }, + { + "smiles": "CCC1=C(NC2=CC=CC=C21)C3CCCCN3C", + "cid": 26380, + "name": "Compound_26380", + "mw": 242.37 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)C.[Cl-]", + "cid": 26381, + "name": "Compound_26381", + "mw": 256.78 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C", + "cid": 26382, + "name": "Compound_26382", + "mw": 220.32 + }, + { + "smiles": "CCCCC1=CC2=C(C=C1OCC3=CC=CC=C3)NC=C(C2=O)C(=O)OC", + "cid": 26383, + "name": "Compound_26383", + "mw": 365.43 + }, + { + "smiles": "CC1=NC2=CC=CC=C2NC1=O", + "cid": 26384, + "name": "Compound_26384", + "mw": 160.18 + }, + { + "smiles": "CC1=C(NC2=C1C(=O)CCC2)C(=O)C", + "cid": 26386, + "name": "Compound_26386", + "mw": 191.23 + }, + { + "smiles": "C(C(C(=O)[O-])N)C(=O)[O-].[K+].[K+]", + "cid": 26387, + "name": "Compound_26387", + "mw": 209.28 + }, + { + "smiles": "CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N", + "cid": 26388, + "name": "Compound_26388", + "mw": 445.61 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3COC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", + "cid": 26389, + "name": "Compound_26389", + "mw": 471.86 + }, + { + "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3COC4=C2C=C(C=C4)Cl)CCO", + "cid": 26390, + "name": "Compound_26390", + "mw": 398.93 + }, + { + "smiles": "CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C", + "cid": 26391, + "name": "Compound_26391", + "mw": 417.42 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)N)O", + "cid": 26392, + "name": "Compound_26392", + "mw": 151.16 + }, + { + "smiles": "C1CCN(C1)CCC2=CNC3=CC=CC=C32", + "cid": 26393, + "name": "Compound_26393", + "mw": 214.31 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC", + "cid": 26394, + "name": "Compound_26394", + "mw": 397.52 + }, + { + "smiles": "CCN(CC)CCC1=CNC2=C1C=C(C=C2)O", + "cid": 26395, + "name": "Compound_26395", + "mw": 232.33 + }, + { + "smiles": "CC1(C(CCC(O1)(C)C=C)O)C", + "cid": 26396, + "name": "Compound_26396", + "mw": 170.25 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(=O)OCC", + "cid": 26397, + "name": "Compound_26397", + "mw": 298.51 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Cu]", + "cid": 26402, + "name": "Compound_26402", + "mw": 399.75 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)C(=O)O", + "cid": 26403, + "name": "Compound_26403", + "mw": 161.16 + }, + { + "smiles": "CCCCCOC(=O)CCCCC(=O)OCCCCC", + "cid": 26404, + "name": "Compound_26404", + "mw": 286.41 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCCCC3)O.[Cl-]", + "cid": 26405, + "name": "Compound_26405", + "mw": 381.9 + }, + { + "smiles": "C1CCN(CC1)CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCCCC3)O", + "cid": 26406, + "name": "Compound_26406", + "mw": 345.44 + }, + { + "smiles": "C1COCC[NH+]1CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCOCC3)O.[Cl-]", + "cid": 26407, + "name": "Compound_26407", + "mw": 385.85 + }, + { + "smiles": "C1COCCN1CC(=O)NC2=CC(=C(C=C2)C(=O)N3CCOCC3)O", + "cid": 26408, + "name": "Compound_26408", + "mw": 349.39 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CC(=O)NC2=CC(=C(C=C2)C(=O)NC3CCCCC3)O.[Cl-]", + "cid": 26409, + "name": "Compound_26409", + "mw": 409.96 + }, + { + "smiles": "C1CCC(CC1)NCC(=O)NC2=CC(=C(C=C2)C(=O)NC3CCCCC3)O", + "cid": 26410, + "name": "Compound_26410", + "mw": 373.5 + }, + { + "smiles": "CCC(CC1=CNC2=CC=CC=C21)[NH3+].CC(=O)[O-]", + "cid": 26411, + "name": "Compound_26411", + "mw": 248.33 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CC3=CC=C(C=C3)OC", + "cid": 26412, + "name": "Compound_26412", + "mw": 337.47 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)SC#N", + "cid": 26413, + "name": "Compound_26413", + "mw": 219.1 + }, + { + "smiles": "C[N+](C)(C)CC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", + "cid": 26414, + "name": "Compound_26414", + "mw": 394.21 + }, + { + "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 26416, + "name": "Compound_26416", + "mw": 366.51 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5", + "cid": 26417, + "name": "Compound_26417", + "mw": 416.95 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Br)O)C(=O)O.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu]", + "cid": 26418, + "name": "Compound_26418", + "mw": 475.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=C2Br)O)C(=O)O", + "cid": 26419, + "name": "Compound_26419", + "mw": 267.08 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]", + "cid": 26420, + "name": "Compound_26420", + "mw": 444.36 + }, + { + "smiles": "CCC(=O)N1CCCCC1", + "cid": 26421, + "name": "Compound_26421", + "mw": 141.21 + }, + { + "smiles": "CC(C)C(=O)C1=CC(=C(C=C1)OC)OC", + "cid": 26422, + "name": "Compound_26422", + "mw": 208.26 + }, + { + "smiles": "C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 26423, + "name": "Compound_26423", + "mw": 320.01 + }, + { + "smiles": "CCN(CC)CCN(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)O", + "cid": 26426, + "name": "Compound_26426", + "mw": 402.54 + }, + { + "smiles": "CC(C)CNC(C)(C)COC(=O)C1=CC=CC=C1", + "cid": 26427, + "name": "Compound_26427", + "mw": 249.35 + }, + { + "smiles": "CC(C)COC(=O)C=CC#N", + "cid": 26428, + "name": "Compound_26428", + "mw": 153.18 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)SC)CN(C)C.Cl", + "cid": 26429, + "name": "Compound_26429", + "mw": 381.01 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)SC)CN(C)C", + "cid": 26430, + "name": "Compound_26430", + "mw": 344.55 + }, + { + "smiles": "CCCC[NH2+]CC1COC2=C(C=CC(=C2O1)OCC)Cl.[Cl-]", + "cid": 26431, + "name": "Compound_26431", + "mw": 336.26 + }, + { + "smiles": "CCCCNCC1COC2=C(C=CC(=C2O1)OCC)Cl", + "cid": 26432, + "name": "Compound_26432", + "mw": 299.8 + }, + { + "smiles": "CC1=CNC(=O)N1C2=CC=C(C=C2)OC", + "cid": 26433, + "name": "Compound_26433", + "mw": 204.23 + }, + { + "smiles": "CCCCN1C(=CNC1=O)C", + "cid": 26434, + "name": "Compound_26434", + "mw": 154.21 + }, + { + "smiles": "CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 26436, + "name": "Compound_26436", + "mw": 240.3 + }, + { + "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)Cl", + "cid": 26437, + "name": "Compound_26437", + "mw": 201.05 + }, + { + "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)Br", + "cid": 26438, + "name": "Compound_26438", + "mw": 245.5 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=CC=O)Cl", + "cid": 26439, + "name": "Compound_26439", + "mw": 196.63 + }, + { + "smiles": "CC1=CC(=CC=C1)C=CC2=CC=CC=C2", + "cid": 26440, + "name": "Compound_26440", + "mw": 194.28 + }, + { + "smiles": "CC(C)OC(=O)C1=CC=CC=C1S(=O)(=O)N", + "cid": 26441, + "name": "Compound_26441", + "mw": 243.28 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)[Hg].O", + "cid": 26442, + "name": "Compound_26442", + "mw": 339.72 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)[Hg]", + "cid": 26443, + "name": "Compound_26443", + "mw": 321.7 + }, + { + "smiles": "CCC1=NN=C(S1)N", + "cid": 26444, + "name": "Compound_26444", + "mw": 129.19 + }, + { + "smiles": "CC1(CCC=CC1)C", + "cid": 26445, + "name": "Compound_26445", + "mw": 110.2 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2[N+](=C1)[O-])[N+](=O)[O-]", + "cid": 26446, + "name": "Compound_26446", + "mw": 204.18 + }, + { + "smiles": "C[C@@H]1CC[C@H](C(=O)C1)C(C)C", + "cid": 26447, + "name": "Compound_26447", + "mw": 154.25 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C", + "cid": 26449, + "name": "Compound_26449", + "mw": 294.27 + }, + { + "smiles": "C1CC1C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O", + "cid": 26450, + "name": "Compound_26450", + "mw": 293.19 + }, + { + "smiles": "C1CN(C(=O)N1)C2=CC=C(C=C2)Cl", + "cid": 26451, + "name": "Compound_26451", + "mw": 196.64 + }, + { + "smiles": "CCCC(=O)CC(=O)CCC", + "cid": 26454, + "name": "Compound_26454", + "mw": 156.22 + }, + { + "smiles": "CC(CNCCCOC)(C1COC2=CC=CC=C2O1)O", + "cid": 26455, + "name": "Compound_26455", + "mw": 281.35 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC(=C2)O", + "cid": 26458, + "name": "Compound_26458", + "mw": 163.22 + }, + { + "smiles": "C1C[NH2+]CC2=CC=CC=C21.[Cl-]", + "cid": 26459, + "name": "Compound_26459", + "mw": 169.65 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)C2CCN(CC2)CCC=C3C4=CC=CC=C4CCC5=CC=CC=C53", + "cid": 26460, + "name": "Compound_26460", + "mw": 465.64 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 26461, + "name": "Compound_26461", + "mw": 476.06 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 26462, + "name": "Compound_26462", + "mw": 439.6 + }, + { + "smiles": "C=CC1(CCC1(C=C)Cl)Cl", + "cid": 26463, + "name": "Compound_26463", + "mw": 177.07 + }, + { + "smiles": "CC(=O)CCCCCC(=O)O", + "cid": 26464, + "name": "Compound_26464", + "mw": 158.2 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5.[Cl-]", + "cid": 26467, + "name": "Compound_26467", + "mw": 490.09 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5", + "cid": 26468, + "name": "Compound_26468", + "mw": 453.63 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5.[Cl-]", + "cid": 26469, + "name": "Compound_26469", + "mw": 518.1 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5", + "cid": 26470, + "name": "Compound_26470", + "mw": 481.64 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", + "cid": 26471, + "name": "Compound_26471", + "mw": 536.51 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 26472, + "name": "Compound_26472", + "mw": 455.6 + }, + { + "smiles": "CC(=O)CCC(C)(C)C1=CC=CC=C1", + "cid": 26474, + "name": "Compound_26474", + "mw": 190.29 + }, + { + "smiles": "C(=C(C(Cl)Cl)C(Cl)Cl)Cl", + "cid": 26475, + "name": "Compound_26475", + "mw": 228.33 + }, + { + "smiles": "CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O", + "cid": 26477, + "name": "Compound_26477", + "mw": 285.38 + }, + { + "smiles": "CCN(CC)CCON=C(C1=CC=CC=C1)C2=CC=CC=N2", + "cid": 26478, + "name": "Compound_26478", + "mw": 297.4 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)N(C)C", + "cid": 26479, + "name": "Compound_26479", + "mw": 208.26 + }, + { + "smiles": "C[NH+](C)C(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 26480, + "name": "Compound_26480", + "mw": 261.8 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)[NH3+].[Cl-]", + "cid": 26481, + "name": "Compound_26481", + "mw": 233.74 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CC=CC=C2)N", + "cid": 26482, + "name": "Compound_26482", + "mw": 197.28 + }, + { + "smiles": "CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 26483, + "name": "Compound_26483", + "mw": 490.69 + }, + { + "smiles": "CC(C)CC(C)CC(CC(C)C)OCCOCCOCCOCCOCCOCCO", + "cid": 26485, + "name": "Compound_26485", + "mw": 450.66 + }, + { + "smiles": "CCOP(=S)(NC(C)C)OC1=C(C=CC(=C1)C)[N+](=O)[O-]", + "cid": 26486, + "name": "Compound_26486", + "mw": 318.34 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O", + "cid": 26487, + "name": "Compound_26487", + "mw": 336.47 + }, + { + "smiles": "C[C@]12CCC3C([C@]1([C@@H](C[C@@H]2C4=CC(=O)OC4)O)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O", + "cid": 26488, + "name": "Compound_26488", + "mw": 404.5 + }, + { + "smiles": "CC1CCCN(C1)CCCN=C(N)N", + "cid": 26490, + "name": "Compound_26490", + "mw": 198.31 + }, + { + "smiles": "CC1CCCCN1CCN=C(N)N", + "cid": 26492, + "name": "Compound_26492", + "mw": 184.29 + }, + { + "smiles": "CC1CCN(CC1)CCN=C(N)N", + "cid": 26494, + "name": "Compound_26494", + "mw": 184.29 + }, + { + "smiles": "CC(C)CNCCN=C(N)N", + "cid": 26496, + "name": "Compound_26496", + "mw": 158.25 + }, + { + "smiles": "C1CCC(CC1)NCCN=C(N)N", + "cid": 26498, + "name": "Compound_26498", + "mw": 184.29 + }, + { + "smiles": "C[NH+](C)CC[NH2+]C(=N)N.[O-]S(=O)(=O)[O-]", + "cid": 26499, + "name": "Compound_26499", + "mw": 228.27 + }, + { + "smiles": "CN(C)CCN=C(N)N", + "cid": 26500, + "name": "Compound_26500", + "mw": 130.19 + }, + { + "smiles": "CC(C)N(C)CCN=C(N)N", + "cid": 26502, + "name": "Compound_26502", + "mw": 158.25 + }, + { + "smiles": "CC(C)CN(C)CCN=C(N)N", + "cid": 26504, + "name": "Compound_26504", + "mw": 172.28 + }, + { + "smiles": "CN(CCN=C(N)N)C1CCCCC1", + "cid": 26506, + "name": "Compound_26506", + "mw": 198.31 + }, + { + "smiles": "CN(CCN=C(N)N)CC1=CC=CC=C1", + "cid": 26508, + "name": "Compound_26508", + "mw": 206.29 + }, + { + "smiles": "CCN(CCN=C(N)N)C(C)C", + "cid": 26510, + "name": "Compound_26510", + "mw": 172.28 + }, + { + "smiles": "CCCN(CCN=C(N)N)C(C)C", + "cid": 26512, + "name": "Compound_26512", + "mw": 186.3 + }, + { + "smiles": "CCCN(CCN=C(N)N)C1CCCCC1", + "cid": 26514, + "name": "Compound_26514", + "mw": 226.37 + }, + { + "smiles": "CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C", + "cid": 26515, + "name": "Compound_26515", + "mw": 326.39 + }, + { + "smiles": "C1CC2CC1C3C2C(=O)N(C3=O)C4CCC(=O)NC4=O", + "cid": 26516, + "name": "Compound_26516", + "mw": 276.29 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2[O-])[O-].[Co+2]", + "cid": 26517, + "name": "Compound_26517", + "mw": 325.23 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O", + "cid": 26518, + "name": "Compound_26518", + "mw": 268.32 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "cid": 26519, + "name": "Compound_26519", + "mw": 478.93 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC=C)C2=CC=CC=C2", + "cid": 26520, + "name": "Compound_26520", + "mw": 272.3 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)CC", + "cid": 26521, + "name": "Compound_26521", + "mw": 264.32 + }, + { + "smiles": "C1[C@@H]2[C@H](CC1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 26522, + "name": "Compound_26522", + "mw": 375.34 + }, + { + "smiles": "CC(=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 26523, + "name": "Compound_26523", + "mw": 219.16 + }, + { + "smiles": "C(N[N+](=O)[O-])N[N+](=O)[O-]", + "cid": 26524, + "name": "Compound_26524", + "mw": 136.07 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=CC=C4.[Cl-]", + "cid": 26527, + "name": "Compound_26527", + "mw": 524.06 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=CC=C4", + "cid": 26528, + "name": "Compound_26528", + "mw": 487.6 + }, + { + "smiles": "CCOS(=O)(=O)O.C1COCCN1", + "cid": 26529, + "name": "Compound_26529", + "mw": 213.25 + }, + { + "smiles": "CC(=O)CCCCC1=CC=CC=C1", + "cid": 26530, + "name": "Compound_26530", + "mw": 176.26 + }, + { + "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)[NH3+].[Cl-]", + "cid": 26531, + "name": "Compound_26531", + "mw": 250.12 + }, + { + "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)N", + "cid": 26532, + "name": "Compound_26532", + "mw": 213.66 + }, + { + "smiles": "CCNC1(CCCCC1=O)C2=CC=CS2", + "cid": 26533, + "name": "Compound_26533", + "mw": 223.34 + }, + { + "smiles": "CCNC1(CCCCC1=O)C2=CC=CS2.Cl", + "cid": 26534, + "name": "Compound_26534", + "mw": 259.8 + }, + { + "smiles": "C[N+](C)(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", + "cid": 26535, + "name": "Compound_26535", + "mw": 397.3 + }, + { + "smiles": "CC(CN)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl", + "cid": 26537, + "name": "Compound_26537", + "mw": 277.8 + }, + { + "smiles": "CC(CN)C(C1=CC=CC=C1)(C2=CC=CC=C2)O", + "cid": 26538, + "name": "Compound_26538", + "mw": 241.33 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCCN2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5.[Cl-]", + "cid": 26539, + "name": "Compound_26539", + "mw": 505.1 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5", + "cid": 26540, + "name": "Compound_26540", + "mw": 468.64 + }, + { + "smiles": "C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1", + "cid": 26541, + "name": "Compound_26541", + "mw": 360.41 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", + "cid": 26542, + "name": "Compound_26542", + "mw": 333.86 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", + "cid": 26543, + "name": "Compound_26543", + "mw": 297.4 + }, + { + "smiles": "C[NH+](C)CCCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-]", + "cid": 26544, + "name": "Compound_26544", + "mw": 347.89 + }, + { + "smiles": "CN(C)CCCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2", + "cid": 26545, + "name": "Compound_26545", + "mw": 311.43 + }, + { + "smiles": "C[NH+](C)CCCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", + "cid": 26546, + "name": "Compound_26546", + "mw": 365.93 + }, + { + "smiles": "CN(C)CCCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2", + "cid": 26547, + "name": "Compound_26547", + "mw": 329.47 + }, + { + "smiles": "C1=CC(=CC=C1CC#N)O", + "cid": 26548, + "name": "Compound_26548", + "mw": 133.15 + }, + { + "smiles": "C1=CC(=C(C=C1I)C(=O)O)I", + "cid": 26549, + "name": "Compound_26549", + "mw": 373.91 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Cl", + "cid": 26550, + "name": "Compound_26550", + "mw": 432.84 + }, + { + "smiles": "C1=CC(=CC(=C1)OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-]", + "cid": 26551, + "name": "Compound_26551", + "mw": 432.84 + }, + { + "smiles": "C1=CC(=CC(=C1)OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]", + "cid": 26552, + "name": "Compound_26552", + "mw": 477.29 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Br", + "cid": 26553, + "name": "Compound_26553", + "mw": 477.29 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=CC=C3[N+](=O)[O-]", + "cid": 26554, + "name": "Compound_26554", + "mw": 398.4 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=CC(=C3)[N+](=O)[O-]", + "cid": 26555, + "name": "Compound_26555", + "mw": 398.4 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NNC", + "cid": 26556, + "name": "Compound_26556", + "mw": 164.25 + }, + { + "smiles": "C[NH+](C)CCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", + "cid": 26557, + "name": "Compound_26557", + "mw": 365.93 + }, + { + "smiles": "CN(C)CCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2", + "cid": 26558, + "name": "Compound_26558", + "mw": 329.47 + }, + { + "smiles": "C[N+](C)(C)CCCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2.[I-]", + "cid": 26559, + "name": "Compound_26559", + "mw": 485.43 + }, + { + "smiles": "C1C2C=CC1C3C2C[N+](=C3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 26561, + "name": "Compound_26561", + "mw": 333.83 + }, + { + "smiles": "C1CC2C=CC1C3C2C=[N+](C3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 26563, + "name": "Compound_26563", + "mw": 347.86 + }, + { + "smiles": "CCCC(CC)(CC)CO", + "cid": 26565, + "name": "Compound_26565", + "mw": 144.26 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3C", + "cid": 26566, + "name": "Compound_26566", + "mw": 256.35 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNCCO.Cl", + "cid": 26567, + "name": "Compound_26567", + "mw": 259.82 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNCCO", + "cid": 26568, + "name": "Compound_26568", + "mw": 223.36 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=N)N", + "cid": 26569, + "name": "Compound_26569", + "mw": 254.29 + }, + { + "smiles": "CC(C)OC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC", + "cid": 26570, + "name": "Compound_26570", + "mw": 334.4 + }, + { + "smiles": "COP(=O)(CCl)CCl", + "cid": 26571, + "name": "Compound_26571", + "mw": 176.97 + }, + { + "smiles": "C=CCOP(=O)(CCl)CCl", + "cid": 26572, + "name": "Compound_26572", + "mw": 203.0 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(CCl)CCl", + "cid": 26573, + "name": "Compound_26573", + "mw": 239.04 + }, + { + "smiles": "C=C(CN=C=S)Cl", + "cid": 26575, + "name": "Compound_26575", + "mw": 133.6 + }, + { + "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)OC", + "cid": 26576, + "name": "Compound_26576", + "mw": 286.33 + }, + { + "smiles": "CCSCCOC(=O)C(=C)C", + "cid": 26577, + "name": "Compound_26577", + "mw": 174.26 + }, + { + "smiles": "CCOC(=O)OC1=CC=CC=C1C(=O)O", + "cid": 26578, + "name": "Compound_26578", + "mw": 210.18 + }, + { + "smiles": "COC(=O)OC1=CC=CC=C1C(=O)O", + "cid": 26579, + "name": "Compound_26579", + "mw": 196.16 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]", + "cid": 26580, + "name": "Compound_26580", + "mw": 374.02 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OCC#CCSC#N)Br", + "cid": 26582, + "name": "Compound_26582", + "mw": 325.19 + }, + { + "smiles": "CCCCCCCCNC(=O)OCC#CCI", + "cid": 26583, + "name": "Compound_26583", + "mw": 351.23 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OCC#CCI)Cl", + "cid": 26584, + "name": "Compound_26584", + "mw": 349.55 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC#CCSC#N", + "cid": 26585, + "name": "Compound_26585", + "mw": 290.34 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4", + "cid": 26586, + "name": "Compound_26586", + "mw": 306.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)O", + "cid": 26587, + "name": "Compound_26587", + "mw": 250.26 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2]", + "cid": 26588, + "name": "Compound_26588", + "mw": 408.96 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 26589, + "name": "Compound_26589", + "mw": 385.98 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", + "cid": 26590, + "name": "Compound_26590", + "mw": 349.52 + }, + { + "smiles": "CCCCCCCC[N+](C)(C)C.[I-]", + "cid": 26591, + "name": "Compound_26591", + "mw": 299.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)[N+](=O)[O-])N", + "cid": 26592, + "name": "Compound_26592", + "mw": 239.23 + }, + { + "smiles": "CS(=O)(=O)OCC[NH2+]CC(C(C[NH2+]CCOS(=O)(=O)C)O)O.[Cl-].[Cl-]", + "cid": 26594, + "name": "Compound_26594", + "mw": 437.36 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)(=O)C", + "cid": 26595, + "name": "Compound_26595", + "mw": 324.36 + }, + { + "smiles": "CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC", + "cid": 26596, + "name": "Compound_26596", + "mw": 247.3 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)N2C3=CC(=C(C=C3N=C2C(F)(F)F)Cl)Cl", + "cid": 26597, + "name": "Compound_26597", + "mw": 375.13 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Cl", + "cid": 26598, + "name": "Compound_26598", + "mw": 432.84 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 26599, + "name": "Compound_26599", + "mw": 398.4 + }, + { + "smiles": "CCCC1C[C@H](N(C1)C)C(=O)NC(C2C(C3C(C(O2)SC)OC(=O)O3)O)C(C)O", + "cid": 26600, + "name": "Compound_26600", + "mw": 432.54 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)NC", + "cid": 26601, + "name": "Compound_26601", + "mw": 208.22 + }, + { + "smiles": "CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl", + "cid": 26602, + "name": "Compound_26602", + "mw": 255.74 + }, + { + "smiles": "CCOC(=O)CC1=CN=C(N=C1Cl)C", + "cid": 26604, + "name": "Compound_26604", + "mw": 214.65 + }, + { + "smiles": "C(C(=O)O)N.C(C(=O)O)N.[Co]", + "cid": 26605, + "name": "Compound_26605", + "mw": 209.07 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)SC", + "cid": 26606, + "name": "Compound_26606", + "mw": 239.34 + }, + { + "smiles": "CCCC(=O)[O-].[NH4+]", + "cid": 26607, + "name": "Compound_26607", + "mw": 105.14 + }, + { + "smiles": "CC(C)C(C)C(=O)O", + "cid": 26608, + "name": "Compound_26608", + "mw": 116.16 + }, + { + "smiles": "CC1=CC=CC=C1N=C(N(C2=CC=CC=C2C)C(=O)Cl)Cl", + "cid": 26609, + "name": "Compound_26609", + "mw": 321.21 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OC.[Br-]", + "cid": 26610, + "name": "Compound_26610", + "mw": 212.09 + }, + { + "smiles": "CCCCCCCC(CC(=O)O)O", + "cid": 26612, + "name": "Compound_26612", + "mw": 188.27 + }, + { + "smiles": "CCCCCC(CC(=O)O)O", + "cid": 26613, + "name": "Compound_26613", + "mw": 160.21 + }, + { + "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=C(C=C2)F)C(=O)N", + "cid": 26614, + "name": "Compound_26614", + "mw": 321.37 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4", + "cid": 26616, + "name": "Compound_26616", + "mw": 384.52 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)C(C3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 26617, + "name": "Compound_26617", + "mw": 393.49 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N", + "cid": 26618, + "name": "Compound_26618", + "mw": 354.82 + }, + { + "smiles": "CC(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2", + "cid": 26619, + "name": "Compound_26619", + "mw": 241.37 + }, + { + "smiles": "CC(=CC1C(C1(C)C)C(=O)Cl)C", + "cid": 26620, + "name": "Compound_26620", + "mw": 186.68 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C=CO2", + "cid": 26621, + "name": "Compound_26621", + "mw": 221.26 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCNC(=O)CCl)OC", + "cid": 26622, + "name": "Compound_26622", + "mw": 257.72 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Br", + "cid": 26624, + "name": "Compound_26624", + "mw": 477.29 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC=C)O", + "cid": 26625, + "name": "Compound_26625", + "mw": 302.33 + }, + { + "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 26628, + "name": "Compound_26628", + "mw": 235.33 + }, + { + "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 26629, + "name": "Compound_26629", + "mw": 249.35 + }, + { + "smiles": "CCCCCC=CC(=O)C", + "cid": 26630, + "name": "Compound_26630", + "mw": 140.23 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)OCC#CCI", + "cid": 26631, + "name": "Compound_26631", + "mw": 345.14 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)N", + "cid": 26632, + "name": "Compound_26632", + "mw": 225.25 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2]", + "cid": 26633, + "name": "Compound_26633", + "mw": 361.94 + }, + { + "smiles": "CC(C(=O)NC1CCC2=CC=CC=C2C1)N", + "cid": 26634, + "name": "Compound_26634", + "mw": 218.3 + }, + { + "smiles": "CCCC(C(CC)CN)NC", + "cid": 26635, + "name": "Compound_26635", + "mw": 158.29 + }, + { + "smiles": "CCCC(C(CC)C#N)NC", + "cid": 26636, + "name": "Compound_26636", + "mw": 154.26 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCN(CC[O-])CC(=O)[O-].[Na+].[Na+]", + "cid": 26637, + "name": "Compound_26637", + "mw": 388.46 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCN(CCO)CC(=O)O", + "cid": 26638, + "name": "Compound_26638", + "mw": 344.5 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[N+](C)(C)C.[I-]", + "cid": 26639, + "name": "Compound_26639", + "mw": 305.2 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg].C1=CC2=C(C(=C1)O)N=CC=C2", + "cid": 26641, + "name": "Compound_26641", + "mw": 422.86 + }, + { + "smiles": "CCCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC", + "cid": 26642, + "name": "Compound_26642", + "mw": 356.4 + }, + { + "smiles": "CCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC", + "cid": 26643, + "name": "Compound_26643", + "mw": 342.37 + }, + { + "smiles": "CC(C)(C1C[C@@]23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", + "cid": 26644, + "name": "Compound_26644", + "mw": 425.57 + }, + { + "smiles": "CC1=CC(=C(C=C1C)Cl)OC(=O)NCO", + "cid": 26645, + "name": "Compound_26645", + "mw": 229.66 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N(C1=O)CC=C)C)C2=CCCCC2", + "cid": 26646, + "name": "Compound_26646", + "mw": 276.34 + }, + { + "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)OC)O.Cl", + "cid": 26647, + "name": "Compound_26647", + "mw": 367.87 + }, + { + "smiles": "CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C=C2)O)OC)O", + "cid": 26648, + "name": "Compound_26648", + "mw": 331.41 + }, + { + "smiles": "CCN(CCCCO)C(C)CC1=CC=C(C=C1)OC", + "cid": 26649, + "name": "Compound_26649", + "mw": 265.4 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2", + "cid": 26650, + "name": "Compound_26650", + "mw": 307.39 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCCN.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 26651, + "name": "Compound_26651", + "mw": 425.44 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCCN", + "cid": 26652, + "name": "Compound_26652", + "mw": 275.35 + }, + { + "smiles": "C1=C(C(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N", + "cid": 26653, + "name": "Compound_26653", + "mw": 356.11 + }, + { + "smiles": "C1CC(C(C1)Br)Cl", + "cid": 26654, + "name": "Compound_26654", + "mw": 183.48 + }, + { + "smiles": "CC(=O)C1=CCCCCC1", + "cid": 26655, + "name": "Compound_26655", + "mw": 138.21 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)CCC[NH3+].[Cl-]", + "cid": 26656, + "name": "Compound_26656", + "mw": 256.78 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)CCCN", + "cid": 26657, + "name": "Compound_26657", + "mw": 220.32 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)O", + "cid": 26658, + "name": "Compound_26658", + "mw": 299.46 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)O)O", + "cid": 26659, + "name": "Compound_26659", + "mw": 189.01 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)C", + "cid": 26660, + "name": "Compound_26660", + "mw": 177.25 + }, + { + "smiles": "CCC1(C=C(C(=O)NC1=O)NC(=O)C)C2=CC=CC=C2", + "cid": 26661, + "name": "Compound_26661", + "mw": 272.3 + }, + { + "smiles": "CCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 26662, + "name": "Compound_26662", + "mw": 352.46 + }, + { + "smiles": "C1CCC(CC1)N2CC(=O)N(C2=O)C3=CC=CC=C3", + "cid": 26663, + "name": "Compound_26663", + "mw": 258.32 + }, + { + "smiles": "C1CCOP(=S)(OC1)N(CCCl)CCCl", + "cid": 26664, + "name": "Compound_26664", + "mw": 292.17 + }, + { + "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)O)Br", + "cid": 26665, + "name": "Compound_26665", + "mw": 409.7 + }, + { + "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[Cd+2]", + "cid": 26666, + "name": "Compound_26666", + "mw": 294.68 + }, + { + "smiles": "CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[In+3]", + "cid": 26667, + "name": "Compound_26667", + "mw": 412.15 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-]", + "cid": 26668, + "name": "Compound_26668", + "mw": 439.0 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 26669, + "name": "Compound_26669", + "mw": 402.54 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4Cl.[Cl-]", + "cid": 26670, + "name": "Compound_26670", + "mw": 341.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4Cl", + "cid": 26671, + "name": "Compound_26671", + "mw": 304.78 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4Br.[Cl-]", + "cid": 26672, + "name": "Compound_26672", + "mw": 385.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4Br", + "cid": 26673, + "name": "Compound_26673", + "mw": 349.23 + }, + { + "smiles": "CCC(CC)C(=O)C1=CC=CN1CC[NH+]2CCOCC2.[Cl-]", + "cid": 26674, + "name": "Compound_26674", + "mw": 314.86 + }, + { + "smiles": "CCC(CC)C(=O)C1=CC=CN1CCN2CCOCC2", + "cid": 26675, + "name": "Compound_26675", + "mw": 278.4 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+]3CCCCC3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 26676, + "name": "Compound_26676", + "mw": 488.54 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)N3CCCCC3", + "cid": 26677, + "name": "Compound_26677", + "mw": 296.41 + }, + { + "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)C2=CC=CC=C2OC.[Cl-]", + "cid": 26678, + "name": "Compound_26678", + "mw": 308.81 + }, + { + "smiles": "CN(C)CCN1C=CC=C1C(=O)C2=CC=CC=C2OC", + "cid": 26679, + "name": "Compound_26679", + "mw": 272.35 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2OC)[NH+](C)C.[Cl-]", + "cid": 26680, + "name": "Compound_26680", + "mw": 322.84 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2OC)N(C)C", + "cid": 26681, + "name": "Compound_26681", + "mw": 286.38 + }, + { + "smiles": "C1COCC[NH+]1CCN2C=CC=C2C(=O)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 26682, + "name": "Compound_26682", + "mw": 355.26 + }, + { + "smiles": "C1COCCN1CCN2C=CC=C2C(=O)C3=CC=C(C=C3)Cl", + "cid": 26683, + "name": "Compound_26683", + "mw": 318.8 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2F)[NH+](C)C.[Cl-]", + "cid": 26684, + "name": "Compound_26684", + "mw": 310.8 + }, + { + "smiles": "CC(CN1C=CC=C1C(=O)C2=CC=CC=C2F)N(C)C", + "cid": 26685, + "name": "Compound_26685", + "mw": 274.34 + }, + { + "smiles": "CN(C(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl)OC", + "cid": 26686, + "name": "Compound_26686", + "mw": 361.01 + }, + { + "smiles": "CCN(CC)C1=CC(=O)C2=CC=CC=C2C1=O", + "cid": 26687, + "name": "Compound_26687", + "mw": 229.28 + }, + { + "smiles": "C(CO)[NH2+]CCO.[Cl-]", + "cid": 26688, + "name": "Compound_26688", + "mw": 141.6 + }, + { + "smiles": "CCOC(=O)COC1=CC=C(C=C1)Cl", + "cid": 26689, + "name": "Compound_26689", + "mw": 214.65 + }, + { + "smiles": "CCCCCCCCCC(=O)N(C)C", + "cid": 26690, + "name": "Compound_26690", + "mw": 199.34 + }, + { + "smiles": "CC(C)[NH2+]CC(C1CCC2=CC=CC=C2C1)O.[Cl-]", + "cid": 26691, + "name": "Compound_26691", + "mw": 269.82 + }, + { + "smiles": "CC(C)NCC(C1CCC2=CC=CC=C2C1)O", + "cid": 26692, + "name": "Compound_26692", + "mw": 233.35 + }, + { + "smiles": "COC(=O)C(CC1=CC=C(C=C1)Cl)Cl", + "cid": 26693, + "name": "Compound_26693", + "mw": 233.09 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)Cl)Cl", + "cid": 26694, + "name": "Compound_26694", + "mw": 219.07 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1I)I)C(=O)NC2=CC=C(C=C2)Cl", + "cid": 26695, + "name": "Compound_26695", + "mw": 541.51 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C=O)OCC(=O)O", + "cid": 26696, + "name": "Compound_26696", + "mw": 214.6 + }, + { + "smiles": "CCCCCCC=CCC#CC#CCC(C=C)O", + "cid": 26697, + "name": "Compound_26697", + "mw": 244.38 + }, + { + "smiles": "C1CNCC2=C1C=C(C=C2)O", + "cid": 26698, + "name": "Compound_26698", + "mw": 149.19 + }, + { + "smiles": "C1C2C3C(C1[N+](=N2)[O-])C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 26699, + "name": "Compound_26699", + "mw": 382.89 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O)O", + "cid": 26700, + "name": "Compound_26700", + "mw": 255.27 + }, + { + "smiles": "CCC(C)(C#C)NC1=CC=CC=C1", + "cid": 26702, + "name": "Compound_26702", + "mw": 173.26 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)C(C)C.[Cl-]", + "cid": 26704, + "name": "Compound_26704", + "mw": 284.83 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C(C)C", + "cid": 26705, + "name": "Compound_26705", + "mw": 248.37 + }, + { + "smiles": "CC(C)COC1CC1(Cl)Cl", + "cid": 26706, + "name": "Compound_26706", + "mw": 183.08 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NNC(=NN2)C3=CC=CC=C3", + "cid": 26707, + "name": "Compound_26707", + "mw": 236.28 + }, + { + "smiles": "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[NH4+].[NH4+].[NH4+].[NH4+].[Fe+2]", + "cid": 26708, + "name": "Compound_26708", + "mw": 284.11 + }, + { + "smiles": "CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C", + "cid": 26709, + "name": "Compound_26709", + "mw": 441.52 + }, + { + "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]", + "cid": 26710, + "name": "Compound_26710", + "mw": 416.51 + }, + { + "smiles": "CC(C)(CN)C1=CNC2=C1C=C(C=C2)F", + "cid": 26711, + "name": "Compound_26711", + "mw": 206.26 + }, + { + "smiles": "CC(C)(CN)C1=CNC2=C1C=C(C=C2)Cl", + "cid": 26712, + "name": "Compound_26712", + "mw": 222.72 + }, + { + "smiles": "CCC[CH2-].CCC[CH2-].[Sn+2]", + "cid": 26713, + "name": "Compound_26713", + "mw": 232.94 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CN2)CCN", + "cid": 26714, + "name": "Compound_26714", + "mw": 174.25 + }, + { + "smiles": "CC1=CC=CC=C1OC2=NN=CC=C2", + "cid": 26715, + "name": "Compound_26715", + "mw": 186.21 + }, + { + "smiles": "CC(C(C)(Cl)Cl)(Cl)Cl", + "cid": 26716, + "name": "Compound_26716", + "mw": 195.9 + }, + { + "smiles": "CCC(=O)OCC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", + "cid": 26717, + "name": "Compound_26717", + "mw": 358.52 + }, + { + "smiles": "C1CSC(S1)CCC2=CC=CC=C2", + "cid": 26718, + "name": "Compound_26718", + "mw": 210.37 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)CC=CC3=CC(=C(C(=C32)OC)OC)OC", + "cid": 26719, + "name": "Compound_26719", + "mw": 340.38 + }, + { + "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)Cl", + "cid": 26720, + "name": "Compound_26720", + "mw": 208.69 + }, + { + "smiles": "CCCC(C)(C1C[C@@]23C=CC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O", + "cid": 26721, + "name": "Compound_26721", + "mw": 411.54 + }, + { + "smiles": "CCCCCCC(C)N(C)CC#C", + "cid": 26722, + "name": "Compound_26722", + "mw": 181.32 + }, + { + "smiles": "CCCC(C)CC(C)N(C)CC#C", + "cid": 26723, + "name": "Compound_26723", + "mw": 181.32 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=O)OC1=O", + "cid": 26724, + "name": "Compound_26724", + "mw": 211.6 + }, + { + "smiles": "CC(C)(C)CC(C)(C)[N+]#[C-]", + "cid": 26725, + "name": "Compound_26725", + "mw": 139.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)CC(C)N)C.CC1=C(C=C(C=C1)CC(C)N)C.OS(=O)(=O)O", + "cid": 26726, + "name": "Compound_26726", + "mw": 424.61 + }, + { + "smiles": "CC1=C(C=C(C=C1)CC(C)N)C", + "cid": 26727, + "name": "Compound_26727", + "mw": 163.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C=[N+](C3=CC=CC=C23)[O-]", + "cid": 26728, + "name": "Compound_26728", + "mw": 195.22 + }, + { + "smiles": "CCOC(=O)C[C@H](C[N+](C)(C)C)O.[Br-]", + "cid": 26729, + "name": "Compound_26729", + "mw": 270.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=NC=C2", + "cid": 26731, + "name": "Compound_26731", + "mw": 183.21 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=NC=C2", + "cid": 26732, + "name": "Compound_26732", + "mw": 213.24 + }, + { + "smiles": "CCC(C(=O)C1=CC=CC=C1)OCC[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 26733, + "name": "Compound_26733", + "mw": 327.9 + }, + { + "smiles": "CCC(C(=O)C1=CC=CC=C1)OCCN(C(C)C)C(C)C", + "cid": 26734, + "name": "Compound_26734", + "mw": 291.44 + }, + { + "smiles": "C1CN(CCN(C1)CCC2=CC=CC=N2)CCC3=CC=CC=N3", + "cid": 26735, + "name": "Compound_26735", + "mw": 310.44 + }, + { + "smiles": "C1CN(CCN(C1)CCC2=CC=NC=C2)CCC3=CC=NC=C3", + "cid": 26736, + "name": "Compound_26736", + "mw": 310.44 + }, + { + "smiles": "CC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)OCCN4CCCC4", + "cid": 26737, + "name": "Compound_26737", + "mw": 354.88 + }, + { + "smiles": "C1CCC(CC1)CCCCCCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O", + "cid": 26738, + "name": "Compound_26738", + "mw": 368.52 + }, + { + "smiles": "CCOC(=O)C(=CC1=CC=CC=C1Cl)C#N", + "cid": 26739, + "name": "Compound_26739", + "mw": 235.67 + }, + { + "smiles": "C[Si](C)(CCl)N[Si](C)(C)CCl", + "cid": 26740, + "name": "Compound_26740", + "mw": 230.29 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)NN)Br", + "cid": 26741, + "name": "Compound_26741", + "mw": 229.08 + }, + { + "smiles": "C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)SCCS3", + "cid": 26742, + "name": "Compound_26742", + "mw": 298.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CS2)CCN", + "cid": 26743, + "name": "Compound_26743", + "mw": 177.27 + }, + { + "smiles": "CCCCOP(=O)(CCl)CCl", + "cid": 26744, + "name": "Compound_26744", + "mw": 219.05 + }, + { + "smiles": "CC(=O)NC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=C(C=C3)OC", + "cid": 26745, + "name": "Compound_26745", + "mw": 375.47 + }, + { + "smiles": "CC(=O)NC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3", + "cid": 26746, + "name": "Compound_26746", + "mw": 345.44 + }, + { + "smiles": "CCN(C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3)C(=O)C", + "cid": 26747, + "name": "Compound_26747", + "mw": 373.5 + }, + { + "smiles": "CC(C)(CC(C1=CC=CC=C1)N)O", + "cid": 26748, + "name": "Compound_26748", + "mw": 179.26 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]", + "cid": 26749, + "name": "Compound_26749", + "mw": 229.66 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(CC(C3=CC=CC=C3)N)O", + "cid": 26750, + "name": "Compound_26750", + "mw": 331.46 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCNC2=O", + "cid": 26752, + "name": "Compound_26752", + "mw": 192.22 + }, + { + "smiles": "CC=CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 26753, + "name": "Compound_26753", + "mw": 275.13 + }, + { + "smiles": "CCC1=CC=CC=C1C2(CCCCC2C(C)(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 26754, + "name": "Compound_26754", + "mw": 368.0 + }, + { + "smiles": "CCC1=CC=CC=C1C2(CCCCC2C(C)(C)C)OCCN(C)C", + "cid": 26755, + "name": "Compound_26755", + "mw": 331.54 + }, + { + "smiles": "CC1=C(NC2=CC=CC=C12)C3=CC=C(C=C3)OCCN4CCCC4", + "cid": 26756, + "name": "Compound_26756", + "mw": 320.44 + }, + { + "smiles": "C[C@H](CC1=CC=CC=C1)N(C)CC#C", + "cid": 26757, + "name": "Compound_26757", + "mw": 187.29 + }, + { + "smiles": "C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl", + "cid": 26758, + "name": "Compound_26758", + "mw": 223.75 + }, + { + "smiles": "CC(C)(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", + "cid": 26759, + "name": "Compound_26759", + "mw": 201.7 + }, + { + "smiles": "CC(C)(C(C1=CC=CC=C1)O)N", + "cid": 26760, + "name": "Compound_26760", + "mw": 165.24 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH+](C)CC2=CC=CO2.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 26761, + "name": "Compound_26761", + "mw": 408.56 + }, + { + "smiles": "CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2", + "cid": 26762, + "name": "Compound_26762", + "mw": 229.32 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2.[Cl-]", + "cid": 26763, + "name": "Compound_26763", + "mw": 370.72 + }, + { + "smiles": "CN(C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2", + "cid": 26764, + "name": "Compound_26764", + "mw": 334.26 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35CO)O", + "cid": 26765, + "name": "Compound_26765", + "mw": 388.5 + }, + { + "smiles": "CCCC(=O)OC1=CC=C(C=C1)OC", + "cid": 26766, + "name": "Compound_26766", + "mw": 194.23 + }, + { + "smiles": "CCC1=CC=C(C=C1)NC(=O)C(F)(F)F", + "cid": 26767, + "name": "Compound_26767", + "mw": 217.19 + }, + { + "smiles": "C(C(=O)N)SCC(=O)N", + "cid": 26768, + "name": "Compound_26768", + "mw": 148.19 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)Cl)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Cl)CC.[I-]", + "cid": 26769, + "name": "Compound_26769", + "mw": 587.38 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Br)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Br)C.[I-]", + "cid": 26771, + "name": "Compound_26771", + "mw": 648.23 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)[N+](=O)[O-])C.[I-]", + "cid": 26773, + "name": "Compound_26773", + "mw": 580.43 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=N2)SCC[NH+]3CCCCC3.[Cl-]", + "cid": 26775, + "name": "Compound_26775", + "mw": 328.87 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=N2)SCCN3CCCCC3", + "cid": 26776, + "name": "Compound_26776", + "mw": 292.4 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=C(O2)SCC[NH+]3CCCCC3.[Cl-]", + "cid": 26777, + "name": "Compound_26777", + "mw": 328.87 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=C(O2)SCCN3CCCCC3", + "cid": 26778, + "name": "Compound_26778", + "mw": 292.4 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC2=C(O1)C=CC(=C2)OC.[Cl-]", + "cid": 26779, + "name": "Compound_26779", + "mw": 316.85 + }, + { + "smiles": "CCN(CC)CCSC1=NC2=C(O1)C=CC(=C2)OC", + "cid": 26780, + "name": "Compound_26780", + "mw": 280.39 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC2=C(O1)C=CC(=C2)Cl.[Cl-]", + "cid": 26781, + "name": "Compound_26781", + "mw": 321.27 + }, + { + "smiles": "CCN(CC)CCSC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 26782, + "name": "Compound_26782", + "mw": 284.81 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=O)N2CC[NH+]3CCCCC3.[Cl-]", + "cid": 26783, + "name": "Compound_26783", + "mw": 312.8 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=O)N2CCN3CCCCC3", + "cid": 26784, + "name": "Compound_26784", + "mw": 276.34 + }, + { + "smiles": "C1CC[NH+](CC1)CCN2C3=C(C=C(C=C3)Cl)OC2=O.[Cl-]", + "cid": 26785, + "name": "Compound_26785", + "mw": 317.22 + }, + { + "smiles": "C1CCN(CC1)CCN2C3=C(C=C(C=C3)Cl)OC2=O", + "cid": 26786, + "name": "Compound_26786", + "mw": 280.76 + }, + { + "smiles": "CC1=NC2=C(C=CC=C2OC(=O)NC)C=C1", + "cid": 26787, + "name": "Compound_26787", + "mw": 216.24 + }, + { + "smiles": "C1=CC(=CC=C1CN=C(N)N)C(F)(F)F", + "cid": 26789, + "name": "Compound_26789", + "mw": 217.19 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)Cl)Cl)C.[Na+].[Na+]", + "cid": 26790, + "name": "Compound_26790", + "mw": 551.31 + }, + { + "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)COP(=O)(O)O)O)C)Cl)Cl)C", + "cid": 26791, + "name": "Compound_26791", + "mw": 507.35 + }, + { + "smiles": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 26792, + "name": "Compound_26792", + "mw": 361.35 + }, + { + "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 26794, + "name": "Compound_26794", + "mw": 343.25 + }, + { + "smiles": "CN(C)CCN1C=CC=C1C(=O)COC2=CC=C(C=C2)Cl", + "cid": 26795, + "name": "Compound_26795", + "mw": 306.79 + }, + { + "smiles": "C1COCCN1CCC(=O)CN2C=CC=C2C(=O)C3=CC=CC=C3", + "cid": 26797, + "name": "Compound_26797", + "mw": 326.4 + }, + { + "smiles": "C[NH+](C)CCCN1C=CC=C1C(=O)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 26798, + "name": "Compound_26798", + "mw": 322.84 + }, + { + "smiles": "CN(C)CCCN1C=CC=C1C(=O)C2=CC=C(C=C2)OC", + "cid": 26799, + "name": "Compound_26799", + "mw": 286.38 + }, + { + "smiles": "C[N+](C)(CCBr)N.[Br-]", + "cid": 26800, + "name": "Compound_26800", + "mw": 247.96 + }, + { + "smiles": "CCOC(=O)C1(CCC(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CC=C5.Br", + "cid": 26802, + "name": "Compound_26802", + "mw": 552.58 + }, + { + "smiles": "CCOC(=O)C1(CCC(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CC=C5", + "cid": 26803, + "name": "Compound_26803", + "mw": 471.67 + }, + { + "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)C#N", + "cid": 26804, + "name": "Compound_26804", + "mw": 294.27 + }, + { + "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)N", + "cid": 26805, + "name": "Compound_26805", + "mw": 284.28 + }, + { + "smiles": "CCCCOP(=O)(OCCCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", + "cid": 26806, + "name": "Compound_26806", + "mw": 402.81 + }, + { + "smiles": "CCCOP(=O)(OCCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C", + "cid": 26807, + "name": "Compound_26807", + "mw": 374.76 + }, + { + "smiles": "CC1=CN=C(C(=N1)C)C", + "cid": 26808, + "name": "Compound_26808", + "mw": 122.17 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)COCCN", + "cid": 26809, + "name": "Compound_26809", + "mw": 241.29 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=NC=C3)C(=O)O)C", + "cid": 26813, + "name": "Compound_26813", + "mw": 335.39 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C(Cl)Cl)I", + "cid": 26814, + "name": "Compound_26814", + "mw": 329.95 + }, + { + "smiles": "CCCCCCC(=O)C1=C(C=C(C=C1)OCC)O", + "cid": 26816, + "name": "Compound_26816", + "mw": 250.34 + }, + { + "smiles": "CCCCCCC(=O)C1=C(C=C(C=C1)OCCC)O", + "cid": 26817, + "name": "Compound_26817", + "mw": 264.36 + }, + { + "smiles": "CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C", + "cid": 26818, + "name": "Compound_26818", + "mw": 592.74 + }, + { + "smiles": "CN(C=O)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 26819, + "name": "Compound_26819", + "mw": 399.44 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)I)I", + "cid": 26820, + "name": "Compound_26820", + "mw": 437.93 + }, + { + "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Br", + "cid": 26821, + "name": "Compound_26821", + "mw": 310.03 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Br)Br)Cl)N=C(N2)C(F)(F)F", + "cid": 26822, + "name": "Compound_26822", + "mw": 412.82 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Cl)Br)Br)N=C(N2)C(F)(F)F", + "cid": 26823, + "name": "Compound_26823", + "mw": 457.27 + }, + { + "smiles": "C[N+](C)(C)CCCC1CC2C3=CC=CC=C3C1C4=CC=CC=C24.[I-]", + "cid": 26824, + "name": "Compound_26824", + "mw": 433.38 + }, + { + "smiles": "C[NH+](C)CCO[C@H]1[C@@H](CC2=CC=CC=C12)CC3=CC=CC=C3.[Cl-]", + "cid": 26827, + "name": "Compound_26827", + "mw": 331.89 + }, + { + "smiles": "CN(C)CCO[C@H]1[C@@H](CC2=CC=CC=C12)CC3=CC=CC=C3", + "cid": 26828, + "name": "Compound_26828", + "mw": 295.43 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+](C)C.[Cl-]", + "cid": 26829, + "name": "Compound_26829", + "mw": 252.75 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N(C)C", + "cid": 26830, + "name": "Compound_26830", + "mw": 216.28 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", + "cid": 26831, + "name": "Compound_26831", + "mw": 292.81 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N3CCCCC3", + "cid": 26832, + "name": "Compound_26832", + "mw": 256.35 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)[NH+]3CCOCC3.[Cl-]", + "cid": 26833, + "name": "Compound_26833", + "mw": 294.78 + }, + { + "smiles": "CC(C1=CC(=NO1)C2=CC=CC=C2)N3CCOCC3", + "cid": 26834, + "name": "Compound_26834", + "mw": 258.32 + }, + { + "smiles": "CC[NH+](CC)CC1=CC(=NO1)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 26835, + "name": "Compound_26835", + "mw": 301.22 + }, + { + "smiles": "CCN(CC)CC1=CC(=NO1)C2=CC=C(C=C2)Cl", + "cid": 26836, + "name": "Compound_26836", + "mw": 264.76 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(C2=CC=CO2)N)(C3=CC=CC=C3)O", + "cid": 26837, + "name": "Compound_26837", + "mw": 293.37 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=C(C=C5)Cl)N", + "cid": 26838, + "name": "Compound_26838", + "mw": 472.89 + }, + { + "smiles": "CCCC(C)CC(C)(C)C", + "cid": 26839, + "name": "Compound_26839", + "mw": 142.29 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O", + "cid": 26840, + "name": "Compound_26840", + "mw": 312.54 + }, + { + "smiles": "CCOC(=O)C(CCCN(C)C)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 26841, + "name": "Compound_26841", + "mw": 384.56 + }, + { + "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)I", + "cid": 26842, + "name": "Compound_26842", + "mw": 349.17 + }, + { + "smiles": "CC1=CN=NC2=CC=CC=C12", + "cid": 26843, + "name": "Compound_26843", + "mw": 144.18 + }, + { + "smiles": "CCC(=N)C(CC)(CCCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 26844, + "name": "Compound_26844", + "mw": 310.49 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 26845, + "name": "Compound_26845", + "mw": 613.58 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", + "cid": 26846, + "name": "Compound_26846", + "mw": 540.66 + }, + { + "smiles": "C[NH+](C)CCC1=CC(=NO1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 26847, + "name": "Compound_26847", + "mw": 409.4 + }, + { + "smiles": "CN(C)CCC1=CC(=NO1)C2=CC=CC=N2", + "cid": 26848, + "name": "Compound_26848", + "mw": 217.27 + }, + { + "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 26849, + "name": "Compound_26849", + "mw": 437.45 + }, + { + "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CC=CC=N2", + "cid": 26850, + "name": "Compound_26850", + "mw": 245.33 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)C", + "cid": 26851, + "name": "Compound_26851", + "mw": 235.33 + }, + { + "smiles": "C1=CC2=C(C=C1C(F)(F)F)NC(=O)O2", + "cid": 26852, + "name": "Compound_26852", + "mw": 203.12 + }, + { + "smiles": "C1=CC2=C(C=C1Br)NC(=O)O2", + "cid": 26853, + "name": "Compound_26853", + "mw": 214.02 + }, + { + "smiles": "C1CN(CCN1CCCN2C3=C(C=CC(=C3)Cl)OC2=O)CCO", + "cid": 26854, + "name": "Compound_26854", + "mw": 339.82 + }, + { + "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3OC2=O)CCO", + "cid": 26855, + "name": "Compound_26855", + "mw": 305.38 + }, + { + "smiles": "C1=CC2=C(C=C1N)NC(=O)O2", + "cid": 26856, + "name": "Compound_26856", + "mw": 150.14 + }, + { + "smiles": "CCN(CC)C(CN1CCC(CC1)(C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3", + "cid": 26858, + "name": "Compound_26858", + "mw": 408.59 + }, + { + "smiles": "C1CN(CCN1CCC2CNC(=O)O2)C3=CC=CC=C3", + "cid": 26859, + "name": "Compound_26859", + "mw": 275.35 + }, + { + "smiles": "CCC1=COC2=CC=CC=C2C1=O", + "cid": 26860, + "name": "Compound_26860", + "mw": 174.2 + }, + { + "smiles": "CCOC(=O)C1=CC(=O)C2=CC=CC=C2O1", + "cid": 26861, + "name": "Compound_26861", + "mw": 218.21 + }, + { + "smiles": "COC1=CC=CC=C1C=CC(=O)O", + "cid": 26862, + "name": "Compound_26862", + "mw": 178.19 + }, + { + "smiles": "CN1C(=O)C(=CC2=CC=C(C=C2)Cl)NC1=O", + "cid": 26864, + "name": "Compound_26864", + "mw": 236.66 + }, + { + "smiles": "COC(=O)CN1CC1", + "cid": 26865, + "name": "Compound_26865", + "mw": 115.13 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Mn+2]", + "cid": 26866, + "name": "Compound_26866", + "mw": 531.47 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Ni+2]", + "cid": 26867, + "name": "Compound_26867", + "mw": 535.23 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Co+2]", + "cid": 26868, + "name": "Compound_26868", + "mw": 535.47 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Cu+2]", + "cid": 26869, + "name": "Compound_26869", + "mw": 540.08 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC=C3O", + "cid": 26871, + "name": "Compound_26871", + "mw": 272.35 + }, + { + "smiles": "CN(C(=O)C(=O)N(C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 26872, + "name": "Compound_26872", + "mw": 206.11 + }, + { + "smiles": "CN1CC2=CC=CC=C2CO1", + "cid": 26875, + "name": "Compound_26875", + "mw": 149.19 + }, + { + "smiles": "CCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 26876, + "name": "Compound_26876", + "mw": 390.44 + }, + { + "smiles": "CCCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 26877, + "name": "Compound_26877", + "mw": 404.47 + }, + { + "smiles": "CCCCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 26878, + "name": "Compound_26878", + "mw": 418.49 + }, + { + "smiles": "C1CSC2=N[C@H](CN21)C3=CC=CC=C3", + "cid": 26879, + "name": "Compound_26879", + "mw": 204.3 + }, + { + "smiles": "CC(=O)NC1=CC=C(S1)C2=CC=CC=C2", + "cid": 26880, + "name": "Compound_26880", + "mw": 217.29 + }, + { + "smiles": "COC1=CC(=C(C=C1)O)C(=O)C2=CC=CC=C2", + "cid": 26881, + "name": "Compound_26881", + "mw": 228.25 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCCCC3)C4=CC=CC=C4", + "cid": 26883, + "name": "Compound_26883", + "mw": 420.6 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)N)OC", + "cid": 26884, + "name": "Compound_26884", + "mw": 207.23 + }, + { + "smiles": "C1C[NH+](CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 26885, + "name": "Compound_26885", + "mw": 341.88 + }, + { + "smiles": "C1CN(CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3", + "cid": 26886, + "name": "Compound_26886", + "mw": 305.42 + }, + { + "smiles": "CC(=[NH2+])OC.[Cl-]", + "cid": 26887, + "name": "Compound_26887", + "mw": 109.56 + }, + { + "smiles": "CC(=N)OC", + "cid": 26888, + "name": "Compound_26888", + "mw": 73.09 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC(=N2)N", + "cid": 26889, + "name": "Compound_26889", + "mw": 164.23 + }, + { + "smiles": "CCCCCOC(=O)C1=CC=C(C=C1)N(C)C", + "cid": 26890, + "name": "Compound_26890", + "mw": 235.33 + }, + { + "smiles": "CC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", + "cid": 26891, + "name": "Compound_26891", + "mw": 244.38 + }, + { + "smiles": "CCCC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", + "cid": 26892, + "name": "Compound_26892", + "mw": 272.44 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", + "cid": 26893, + "name": "Compound_26893", + "mw": 272.44 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C#N)C(C)C", + "cid": 26894, + "name": "Compound_26894", + "mw": 286.46 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl", + "cid": 26895, + "name": "Compound_26895", + "mw": 264.8 + }, + { + "smiles": "CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", + "cid": 26896, + "name": "Compound_26896", + "mw": 262.4 + }, + { + "smiles": "CCCC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", + "cid": 26897, + "name": "Compound_26897", + "mw": 290.45 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", + "cid": 26898, + "name": "Compound_26898", + "mw": 290.45 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N", + "cid": 26899, + "name": "Compound_26899", + "mw": 304.48 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)C(C)(C)C)C(=O)N", + "cid": 26900, + "name": "Compound_26900", + "mw": 304.48 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)OC)C(=O)N", + "cid": 26901, + "name": "Compound_26901", + "mw": 278.4 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)F)C(=O)N", + "cid": 26902, + "name": "Compound_26902", + "mw": 266.36 + }, + { + "smiles": "CC(C)N(CCC1=CNC2=CC=CC=C21)C(C)C", + "cid": 26903, + "name": "Compound_26903", + "mw": 244.38 + }, + { + "smiles": "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 26904, + "name": "Compound_26904", + "mw": 504.28 + }, + { + "smiles": "CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O", + "cid": 26905, + "name": "Compound_26905", + "mw": 188.18 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)CC(=O)NO", + "cid": 26907, + "name": "Compound_26907", + "mw": 207.23 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)C(C)(C)C", + "cid": 26908, + "name": "Compound_26908", + "mw": 286.46 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)OC", + "cid": 26909, + "name": "Compound_26909", + "mw": 260.38 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C1=CC=C(C=C1)Cl)C(=O)N", + "cid": 26910, + "name": "Compound_26910", + "mw": 282.82 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)C)C)S2)C.[I-]", + "cid": 26911, + "name": "Compound_26911", + "mw": 518.49 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)OC)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OC)CC.[I-]", + "cid": 26913, + "name": "Compound_26913", + "mw": 578.54 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Cl)C.[I-]", + "cid": 26915, + "name": "Compound_26915", + "mw": 559.33 + }, + { + "smiles": "C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC=CC4=CC=CC=C4", + "cid": 26917, + "name": "Compound_26917", + "mw": 388.51 + }, + { + "smiles": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 26918, + "name": "Compound_26918", + "mw": 338.15 + }, + { + "smiles": "CCCCC1=CC(=C(C=C1)CCCC)CCCC", + "cid": 26919, + "name": "Compound_26919", + "mw": 246.44 + }, + { + "smiles": "C[N+](C)(C)C(=C)Br.[Br-]", + "cid": 26920, + "name": "Compound_26920", + "mw": 244.96 + }, + { + "smiles": "C(=N)(N)SSC(=N)N", + "cid": 26923, + "name": "Compound_26923", + "mw": 150.23 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 26925, + "name": "Compound_26925", + "mw": 570.46 + }, + { + "smiles": "CCOP(=O)(OCC)ON=C(C#N)C1=CC=CC=C1", + "cid": 26926, + "name": "Compound_26926", + "mw": 282.24 + }, + { + "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1", + "cid": 26927, + "name": "Compound_26927", + "mw": 298.3 + }, + { + "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl", + "cid": 26928, + "name": "Compound_26928", + "mw": 332.75 + }, + { + "smiles": "CCCCCCCCCCOC1=C(C=C(C=C1OC)C(=O)N)OC", + "cid": 26929, + "name": "Compound_26929", + "mw": 337.46 + }, + { + "smiles": "C1CC[NH+](CC1)CCSC2=NC3=C(O2)C=CC(=C3)Cl.[Cl-]", + "cid": 26930, + "name": "Compound_26930", + "mw": 333.28 + }, + { + "smiles": "C1CCN(CC1)CCSC2=NC3=C(O2)C=CC(=C3)Cl", + "cid": 26931, + "name": "Compound_26931", + "mw": 296.82 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8Cl)Cl)Cl)Cl)C(=N7)N=C2[N-]3)C(=C(C(=C6Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl.[Cu+2]", + "cid": 26932, + "name": "Compound_26932", + "mw": 1127.2 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)NC2=N3)C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl", + "cid": 26933, + "name": "Compound_26933", + "mw": 1065.67 + }, + { + "smiles": "C[C@H]([C@H](C1=CC=CC=C1)O)N", + "cid": 26934, + "name": "Compound_26934", + "mw": 151.21 + }, + { + "smiles": "C1CN(C2=CC=CC=C21)CCC3=CC=CC=N3", + "cid": 26935, + "name": "Compound_26935", + "mw": 224.31 + }, + { + "smiles": "CC(C)C1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3", + "cid": 26936, + "name": "Compound_26936", + "mw": 310.35 + }, + { + "smiles": "CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O", + "cid": 26937, + "name": "Compound_26937", + "mw": 255.79 + }, + { + "smiles": "CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+]", + "cid": 26938, + "name": "Compound_26938", + "mw": 358.39 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)C(C)(C)O", + "cid": 26939, + "name": "Compound_26939", + "mw": 178.27 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 26940, + "name": "Compound_26940", + "mw": 254.12 + }, + { + "smiles": "CC1=CC=CC=C1C[NH3+].[Cl-]", + "cid": 26942, + "name": "Compound_26942", + "mw": 157.64 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", + "cid": 26943, + "name": "Compound_26943", + "mw": 309.41 + }, + { + "smiles": "C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Co+2]", + "cid": 26944, + "name": "Compound_26944", + "mw": 367.23 + }, + { + "smiles": "CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2]", + "cid": 26945, + "name": "Compound_26945", + "mw": 616.5 + }, + { + "smiles": "CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C", + "cid": 26948, + "name": "Compound_26948", + "mw": 356.42 + }, + { + "smiles": "CN(CC1=CC=CC=C1)[Si](C)(C)C", + "cid": 26949, + "name": "Compound_26949", + "mw": 193.37 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=S)OCCCN(C)C", + "cid": 26950, + "name": "Compound_26950", + "mw": 281.42 + }, + { + "smiles": "CC(C)C1=NC=C(N1C)[N+](=O)[O-]", + "cid": 26951, + "name": "Compound_26951", + "mw": 169.18 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=CC=C5", + "cid": 26952, + "name": "Compound_26952", + "mw": 410.43 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)Cl)[NH2+]CC2=CC=CO2.[Cl-]", + "cid": 26953, + "name": "Compound_26953", + "mw": 286.2 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)Cl)NCC2=CC=CO2", + "cid": 26954, + "name": "Compound_26954", + "mw": 249.74 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=O)C", + "cid": 26955, + "name": "Compound_26955", + "mw": 192.3 + }, + { + "smiles": "C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[O-]", + "cid": 26956, + "name": "Compound_26956", + "mw": 252.22 + }, + { + "smiles": "CCCCCCCCCCCCN.CCCCCCCCCCCCNP(=O)(O)OCC", + "cid": 26957, + "name": "Compound_26957", + "mw": 478.74 + }, + { + "smiles": "CCCCCCCCCCCCNP(=O)(O)OCC", + "cid": 26958, + "name": "Compound_26958", + "mw": 293.39 + }, + { + "smiles": "CC[NH+](CC)CCC1=CC(=NO1)C2=CN=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 26959, + "name": "Compound_26959", + "mw": 437.45 + }, + { + "smiles": "CCN(CC)CCC1=CC(=NO1)C2=CN=CC=C2", + "cid": 26960, + "name": "Compound_26960", + "mw": 245.33 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C.[Cl-]", + "cid": 26961, + "name": "Compound_26961", + "mw": 376.93 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C", + "cid": 26962, + "name": "Compound_26962", + "mw": 340.47 + }, + { + "smiles": "CC(=CC(=O)O)C(C)(C)C(=O)C", + "cid": 26963, + "name": "Compound_26963", + "mw": 170.21 + }, + { + "smiles": "C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl", + "cid": 26964, + "name": "Compound_26964", + "mw": 293.71 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)C1=CC=CC=C1", + "cid": 26965, + "name": "Compound_26965", + "mw": 224.45 + }, + { + "smiles": "C[Si](C)(C1=CC=CC=C1)O[Si](C)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 26966, + "name": "Compound_26966", + "mw": 348.59 + }, + { + "smiles": "C1(=NC(=NC(=N1)Br)Br)Br", + "cid": 26967, + "name": "Compound_26967", + "mw": 317.77 + }, + { + "smiles": "C=C(C=O)Br", + "cid": 26969, + "name": "Compound_26969", + "mw": 134.96 + }, + { + "smiles": "CCCCC1C(O1)C", + "cid": 26970, + "name": "Compound_26970", + "mw": 114.19 + }, + { + "smiles": "C[NH+](C)CCN1C=CC=C1C(=O)C2=CC=C(C=C2)F.[Cl-]", + "cid": 26971, + "name": "Compound_26971", + "mw": 296.77 + }, + { + "smiles": "CN(C)CCN1C=CC=C1C(=O)C2=CC=C(C=C2)F", + "cid": 26972, + "name": "Compound_26972", + "mw": 260.31 + }, + { + "smiles": "CC(=NN(CCCl)CCCl)C", + "cid": 26973, + "name": "Compound_26973", + "mw": 197.11 + }, + { + "smiles": "CCCCCC1=CC=C(C=C1)O", + "cid": 26975, + "name": "Compound_26975", + "mw": 164.25 + }, + { + "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)[O-])C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)[O-].[K+].[K+]", + "cid": 26976, + "name": "Compound_26976", + "mw": 444.52 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OC3CCCCC3", + "cid": 26977, + "name": "Compound_26977", + "mw": 395.59 + }, + { + "smiles": "CC(C)C(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)OCC=C", + "cid": 26978, + "name": "Compound_26978", + "mw": 353.51 + }, + { + "smiles": "CSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 26980, + "name": "Compound_26980", + "mw": 259.55 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 26981, + "name": "Compound_26981", + "mw": 290.63 + }, + { + "smiles": "C1CC2CCC1C=C2C#N", + "cid": 26982, + "name": "Compound_26982", + "mw": 133.19 + }, + { + "smiles": "CCCCC=CCCCCCCOC(=O)C", + "cid": 26983, + "name": "Compound_26983", + "mw": 226.36 + }, + { + "smiles": "C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=CC(=O)O)C(=O)O", + "cid": 26986, + "name": "Compound_26986", + "mw": 459.97 + }, + { + "smiles": "C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C", + "cid": 26987, + "name": "Compound_26987", + "mw": 343.9 + }, + { + "smiles": "C1(=C(C2(C3(C(C1(C2(Cl)Cl)Cl)(C(=C(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 26988, + "name": "Compound_26988", + "mw": 545.55 + }, + { + "smiles": "CCCC(C)C(CC)O", + "cid": 26989, + "name": "Compound_26989", + "mw": 130.23 + }, + { + "smiles": "CCOP(=O)(N1CC1(C)C)N2CC2(C)C", + "cid": 26990, + "name": "Compound_26990", + "mw": 232.26 + }, + { + "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)Cl)Cl", + "cid": 26992, + "name": "Compound_26992", + "mw": 334.19 + }, + { + "smiles": "CN(C)C1=NC(=[N+](C)C)SS1.OS(=O)(=O)[O-]", + "cid": 26994, + "name": "Compound_26994", + "mw": 287.39 + }, + { + "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Br", + "cid": 26995, + "name": "Compound_26995", + "mw": 303.07 + }, + { + "smiles": "CCCC[NH2+]CC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C.[Cl-]", + "cid": 26996, + "name": "Compound_26996", + "mw": 376.93 + }, + { + "smiles": "CCCCNCC(=O)NC1=C(C=C(C=C1C)OCC2=CC=CC=C2)C", + "cid": 26997, + "name": "Compound_26997", + "mw": 340.47 + }, + { + "smiles": "C1=CC=NC(=C1)[N+](=O)[O-]", + "cid": 26998, + "name": "Compound_26998", + "mw": 124.1 + }, + { + "smiles": "CCN(CC)C(=O)CNC1=CC=CC=C1OCC", + "cid": 26999, + "name": "Compound_26999", + "mw": 250.34 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)OC)C", + "cid": 27000, + "name": "Compound_27000", + "mw": 164.2 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 27001, + "name": "Compound_27001", + "mw": 344.88 + }, + { + "smiles": "CN1C(=O)C(C(=O)N(C1=O)C)CC2=CC=CC=C2", + "cid": 27002, + "name": "Compound_27002", + "mw": 246.27 + }, + { + "smiles": "C1COCCN1C(C=O)C#N", + "cid": 27003, + "name": "Compound_27003", + "mw": 154.17 + }, + { + "smiles": "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCCCC3CC[NH+](CC3)C4=CC=CC=C4)O.[Cl-]", + "cid": 27004, + "name": "Compound_27004", + "mw": 458.04 + }, + { + "smiles": "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCCCC3CCN(CC3)C4=CC=CC=C4)O", + "cid": 27005, + "name": "Compound_27005", + "mw": 421.58 + }, + { + "smiles": "CCOC(=O)C1=CN=CN1C2CCCC3=CC=CC=C23.[N+](=O)(O)[O-]", + "cid": 27006, + "name": "Compound_27006", + "mw": 333.34 + }, + { + "smiles": "CCOC(=O)C1=CN=CN1C2CCCC3=CC=CC=C23", + "cid": 27007, + "name": "Compound_27007", + "mw": 270.33 + }, + { + "smiles": "CNC(=O)OC1=C(C=C(C=C1)CC=C)OC", + "cid": 27008, + "name": "Compound_27008", + "mw": 221.26 + }, + { + "smiles": "CC=CC1=CC(=C(C=C1)OC(=O)NC)OC", + "cid": 27009, + "name": "Compound_27009", + "mw": 221.26 + }, + { + "smiles": "CC1(CCC(O1)(C)C)C", + "cid": 27010, + "name": "Compound_27010", + "mw": 128.21 + }, + { + "smiles": "COC1=C(C=C(C=C1)Br)Br", + "cid": 27011, + "name": "Compound_27011", + "mw": 265.93 + }, + { + "smiles": "C1C[NH2+]CC2=CC3=C(C=C21)OCO3.[Cl-]", + "cid": 27012, + "name": "Compound_27012", + "mw": 213.66 + }, + { + "smiles": "C1CNCC2=CC3=C(C=C21)OCO3", + "cid": 27013, + "name": "Compound_27013", + "mw": 177.2 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3[N+](=O)[O-]", + "cid": 27014, + "name": "Compound_27014", + "mw": 380.4 + }, + { + "smiles": "C[NH+](C)C(CC1=CC2=C(C=C1)OCCO2)C3=CC=CC=C3.[Cl-]", + "cid": 27015, + "name": "Compound_27015", + "mw": 319.83 + }, + { + "smiles": "CN(C)C(CC1=CC2=C(C=C1)OCCO2)C3=CC=CC=C3", + "cid": 27016, + "name": "Compound_27016", + "mw": 283.37 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C2=CC=CC=C2)SC", + "cid": 27017, + "name": "Compound_27017", + "mw": 249.36 + }, + { + "smiles": "CCN(CC)CCNCCOC1=CC(=NN1C2=CC=CC=C2)C", + "cid": 27018, + "name": "Compound_27018", + "mw": 316.45 + }, + { + "smiles": "CC1=NN(C(=C1)OCCN(C)CCO)C2=CC=CC=C2", + "cid": 27019, + "name": "Compound_27019", + "mw": 275.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br", + "cid": 27020, + "name": "Compound_27020", + "mw": 647.89 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2=CC3=CC=CC=C3)C)C", + "cid": 27021, + "name": "Compound_27021", + "mw": 240.35 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)NNC2=CC=CC=C2", + "cid": 27022, + "name": "Compound_27022", + "mw": 242.28 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC=C(C=C2)Cl", + "cid": 27023, + "name": "Compound_27023", + "mw": 246.7 + }, + { + "smiles": "CC(C[NH3+])C1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", + "cid": 27024, + "name": "Compound_27024", + "mw": 275.78 + }, + { + "smiles": "CC(CN)C1(C2=CC=CC=C2C3=CC=CC=C31)O", + "cid": 27025, + "name": "Compound_27025", + "mw": 239.32 + }, + { + "smiles": "CC1CCN(CC1)N=O", + "cid": 27026, + "name": "Compound_27026", + "mw": 128.18 + }, + { + "smiles": "C(C(Cl)Cl)(C(Cl)Cl)Cl", + "cid": 27027, + "name": "Compound_27027", + "mw": 216.32 + }, + { + "smiles": "CCOC(=O)C(C#N)N=NC1=CC=CC=C1", + "cid": 27028, + "name": "Compound_27028", + "mw": 217.23 + }, + { + "smiles": "C1C2=C(C3=C1C=C(C=C3)[N+](=O)[O-])C(=CC=C2)[N+](=O)[O-]", + "cid": 27047, + "name": "Compound_27047", + "mw": 256.22 + }, + { + "smiles": "CCC1=C(C(=O)N(C2=CC=CC=C21)C)C", + "cid": 27048, + "name": "Compound_27048", + "mw": 201.27 + }, + { + "smiles": "C1=CC(=CC=C1CCCC(=O)O)N", + "cid": 27049, + "name": "Compound_27049", + "mw": 179.22 + }, + { + "smiles": "CC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 27050, + "name": "Compound_27050", + "mw": 197.21 + }, + { + "smiles": "CC(=O)C1(C(O1)(C)C)C", + "cid": 27053, + "name": "Compound_27053", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C(=C1)CCO)[N+](=O)[O-]", + "cid": 27054, + "name": "Compound_27054", + "mw": 167.16 + }, + { + "smiles": "CCOC(=O)C(CC(=O)C1=CC=CC=C1)[NH2+]CCO.[Cl-]", + "cid": 27055, + "name": "Compound_27055", + "mw": 301.77 + }, + { + "smiles": "CCOC(=O)C(CC(=O)C1=CC=CC=C1)NCCO", + "cid": 27056, + "name": "Compound_27056", + "mw": 265.31 + }, + { + "smiles": "C1=CC(=C(N=C1)[N+](=O)[O-])O", + "cid": 27057, + "name": "Compound_27057", + "mw": 140.1 + }, + { + "smiles": "CCO[Si](CNCCCCCCN)(OCC)OCC", + "cid": 27058, + "name": "Compound_27058", + "mw": 292.5 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", + "cid": 27060, + "name": "Compound_27060", + "mw": 270.33 + }, + { + "smiles": "C1CC(C=C1)OC2CCC=C2", + "cid": 27061, + "name": "Compound_27061", + "mw": 150.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4C(O4)C5=CC=CC=C35", + "cid": 27062, + "name": "Compound_27062", + "mw": 244.29 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Co]", + "cid": 27063, + "name": "Compound_27063", + "mw": 395.14 + }, + { + "smiles": "CC1=CC(=C(C(=C1C#[N+][O-])C)C#[N+][O-])C", + "cid": 27064, + "name": "Compound_27064", + "mw": 202.21 + }, + { + "smiles": "CC(=O)N[NH2+]CCCC1=CC=CC=C1.C(=O)(C(=O)[O-])O", + "cid": 27065, + "name": "Compound_27065", + "mw": 282.3 + }, + { + "smiles": "CC(=O)NNCCCC1=CC=CC=C1", + "cid": 27066, + "name": "Compound_27066", + "mw": 192.26 + }, + { + "smiles": "CCC12CCC3C(C1C[C@H](C2O)O)CCC4=C3C=CC(=C4)O", + "cid": 27067, + "name": "Compound_27067", + "mw": 302.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)CC[NH3+].[Cl-]", + "cid": 27068, + "name": "Compound_27068", + "mw": 249.74 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)O)CCN", + "cid": 27069, + "name": "Compound_27069", + "mw": 213.28 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CC(C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 27070, + "name": "Compound_27070", + "mw": 291.78 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CC(C3=CC=CC=C3)N", + "cid": 27071, + "name": "Compound_27071", + "mw": 255.32 + }, + { + "smiles": "CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O.Cl", + "cid": 27072, + "name": "Compound_27072", + "mw": 308.25 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2.[Cl-]", + "cid": 27073, + "name": "Compound_27073", + "mw": 351.9 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2", + "cid": 27074, + "name": "Compound_27074", + "mw": 315.44 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)C", + "cid": 27075, + "name": "Compound_27075", + "mw": 236.18 + }, + { + "smiles": "CCCCC[NH+](CCCCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27077, + "name": "Compound_27077", + "mw": 356.94 + }, + { + "smiles": "CCCCCN(CCCCC)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 27078, + "name": "Compound_27078", + "mw": 320.48 + }, + { + "smiles": "CCCCC[NH+](CCCCC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27079, + "name": "Compound_27079", + "mw": 370.97 + }, + { + "smiles": "CCCCCN(CCCCC)CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 27080, + "name": "Compound_27080", + "mw": 334.5 + }, + { + "smiles": "CCC(C)[NH+](CCOC(=O)C1=CC=C(C=C1)N)C(C)CC.[Cl-]", + "cid": 27081, + "name": "Compound_27081", + "mw": 328.88 + }, + { + "smiles": "CCC(C)N(CCOC(=O)C1=CC=C(C=C1)N)C(C)CC", + "cid": 27082, + "name": "Compound_27082", + "mw": 292.42 + }, + { + "smiles": "CC(C)C[NH+](CCOC(=O)C1=CC=C(C=C1)N)CC(C)C.[Cl-]", + "cid": 27083, + "name": "Compound_27083", + "mw": 328.88 + }, + { + "smiles": "CC(C)CN(CCOC(=O)C1=CC=C(C=C1)N)CC(C)C", + "cid": 27084, + "name": "Compound_27084", + "mw": 292.42 + }, + { + "smiles": "CC(C)CC[NH+](CCC(C)C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27085, + "name": "Compound_27085", + "mw": 356.94 + }, + { + "smiles": "CC(C)CCN(CCC(C)C)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 27086, + "name": "Compound_27086", + "mw": 320.48 + }, + { + "smiles": "CCC(C)[NH+](CCCOC(=O)C1=CC=C(C=C1)N)C(C)CC.[Cl-]", + "cid": 27087, + "name": "Compound_27087", + "mw": 342.91 + }, + { + "smiles": "CCC(C)N(CCCOC(=O)C1=CC=C(C=C1)N)C(C)CC", + "cid": 27088, + "name": "Compound_27088", + "mw": 306.45 + }, + { + "smiles": "CC(C)CC[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CCC(C)C.[Cl-]", + "cid": 27089, + "name": "Compound_27089", + "mw": 370.97 + }, + { + "smiles": "CC(C)CCN(CCCOC(=O)C1=CC=C(C=C1)N)CCC(C)C", + "cid": 27090, + "name": "Compound_27090", + "mw": 334.5 + }, + { + "smiles": "CC[NH+](CC)CCCCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27091, + "name": "Compound_27091", + "mw": 314.86 + }, + { + "smiles": "CCN(CC)CCCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 27092, + "name": "Compound_27092", + "mw": 278.4 + }, + { + "smiles": "CCC[NH+](CCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27093, + "name": "Compound_27093", + "mw": 300.83 + }, + { + "smiles": "CCCN(CCC)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 27094, + "name": "Compound_27094", + "mw": 264.37 + }, + { + "smiles": "CC(C)[NH+](CCCOC(=O)C1=CC=C(C=C1)N)C(C)C.[Cl-]", + "cid": 27095, + "name": "Compound_27095", + "mw": 314.86 + }, + { + "smiles": "CC(C)N(CCCOC(=O)C1=CC=C(C=C1)N)C(C)C", + "cid": 27096, + "name": "Compound_27096", + "mw": 278.4 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 27097, + "name": "Compound_27097", + "mw": 328.88 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 27098, + "name": "Compound_27098", + "mw": 292.42 + }, + { + "smiles": "CCC(CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32)[NH2+]C.C(=O)(C(=O)[O-])O", + "cid": 27101, + "name": "Compound_27101", + "mw": 475.65 + }, + { + "smiles": "CCC(CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32)NC", + 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369.85 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3", + "cid": 27110, + "name": "Compound_27110", + "mw": 335.41 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 27111, + "name": "Compound_27111", + "mw": 380.4 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]", + "cid": 27112, + "name": "Compound_27112", + "mw": 380.4 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)N", + "cid": 27113, + "name": "Compound_27113", + "mw": 350.42 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=CC=C3N", + "cid": 27114, + "name": "Compound_27114", + "mw": 350.42 + }, + { + "smiles": "CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC(=CC=C3)N", + "cid": 27115, + "name": "Compound_27115", + "mw": 350.42 + }, + { + "smiles": "CC(C)(CO)[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)C(C)(C)CO.[Br-].[Br-]", + "cid": 27116, + "name": "Compound_27116", 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"Compound_27129", + "mw": 194.66 + }, + { + "smiles": "CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)F", + "cid": 27130, + "name": "Compound_27130", + "mw": 248.34 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC(=O)N2", + "cid": 27132, + "name": "Compound_27132", + "mw": 181.22 + }, + { + "smiles": "C1CC1NC(=O)C2=CC=CC=C2", + "cid": 27133, + "name": "Compound_27133", + "mw": 161.2 + }, + { + "smiles": "CCSCCOC(=O)C=C", + "cid": 27134, + "name": "Compound_27134", + "mw": 160.24 + }, + { + "smiles": "C1CN(C1)N=O", + "cid": 27135, + "name": "Compound_27135", + "mw": 86.09 + }, + { + "smiles": "C(COCC(C(=O)O)N)N", + "cid": 27136, + "name": "Compound_27136", + "mw": 148.16 + }, + { + "smiles": "CC(C)CC(C)(C)CC(C)(C)CC(C)(C)C", + "cid": 27137, + "name": "Compound_27137", + "mw": 226.45 + }, + { + "smiles": "CNCC(C1=CC(=CC=C1)C(F)(F)F)OC.Cl", + "cid": 27138, + "name": "Compound_27138", + "mw": 269.69 + }, + { + "smiles": "CNCC(C1=CC(=CC=C1)C(F)(F)F)OC", + "cid": 27139, + "name": "Compound_27139", + "mw": 233.23 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"cid": 27148, + "name": "Compound_27148", + "mw": 340.26 + }, + { + "smiles": "CC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", + "cid": 27150, + "name": "Compound_27150", + "mw": 312.16 + }, + { + "smiles": "CCCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC.[Br-]", + "cid": 27152, + "name": "Compound_27152", + "mw": 340.22 + }, + { + "smiles": "CC(C)CCCCC(C)CO", + "cid": 27154, + "name": "Compound_27154", + "mw": 158.28 + }, + { + "smiles": "CC(=O)N(CCCC1=CC=CC=C1)OCC2=CC=CC=C2", + "cid": 27155, + "name": "Compound_27155", + "mw": 283.37 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CO)Cl", + "cid": 27156, + "name": "Compound_27156", + "mw": 177.03 + }, + { + "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)O", + "cid": 27157, + "name": "Compound_27157", + "mw": 360.88 + }, + { + "smiles": "C[NH+](C)C(CSC(=O)N)CSC(=O)N.[Cl-]", + "cid": 27158, + "name": "Compound_27158", + "mw": 273.81 + }, + { + "smiles": "CN(C)C(CSC(=O)N)CSC(=O)N", + "cid": 27159, + "name": "Compound_27159", + "mw": 237.35 + }, + 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27230, + "name": "Compound_27230", + "mw": 285.39 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCC2=CC=CC=C2", + "cid": 27231, + "name": "Compound_27231", + "mw": 299.41 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCCC2=CC=CC=C2", + "cid": 27232, + "name": "Compound_27232", + "mw": 313.44 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCCCCCCC2=CC=CC=C2", + "cid": 27233, + "name": "Compound_27233", + "mw": 327.47 + }, + { + "smiles": "CC1=CC=CC=C1CCCCCOC2=C(C=C(C=C2)N)OC", + "cid": 27234, + "name": "Compound_27234", + "mw": 299.41 + }, + { + "smiles": "COC1=CC=C(C=C1)CCCCCOC2=C(C=C(C=C2)N)OC", + "cid": 27235, + "name": "Compound_27235", + "mw": 315.41 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCCCS(=O)(=O)C2=CC=CC=C2", + "cid": 27236, + "name": "Compound_27236", + "mw": 349.45 + }, + { + "smiles": "COC1=C(C=CC(=C1)[NH3+])OCCCCCOCC2=CC=CC=C2.CS(=O)(=O)[O-]", + "cid": 27237, + "name": "Compound_27237", + "mw": 411.52 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCCCOCC2=CC=CC=C2", + "cid": 27238, + "name": "Compound_27238", + "mw": 315.41 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCCCOC2=CC=CC=C2", + "cid": 27239, + "name": "Compound_27239", + "mw": 273.33 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)OCC(C2=CC=CC=C2)O", + "cid": 27240, + "name": "Compound_27240", + "mw": 259.31 + }, + { + "smiles": "CC(=O)OC(CCCCOC1=C(C=C(C=C1)N)OC)C2=CC=CC=C2", + "cid": 27241, + "name": "Compound_27241", + "mw": 343.42 + }, + { + "smiles": "CC(=O)OC(CCCCCCOC1=C(C=C(C=C1)N)OC)C2=CC=CC=C2", + "cid": 27242, + "name": "Compound_27242", + "mw": 371.48 + }, + { + "smiles": "CN(CO)C(=O)OC1=CC=CC2=CC=CC=C21", + "cid": 27244, + "name": "Compound_27244", + "mw": 231.25 + }, + { + "smiles": "CCCCCCCCCC[NH2+]CCSSCCNC(=O)C.[Cl-]", + "cid": 27245, + "name": "Compound_27245", + "mw": 371.06 + }, + { + "smiles": "CCCCCCCCCCNCCSSCCNC(=O)C", + "cid": 27246, + "name": "Compound_27246", + "mw": 334.6 + }, + { + "smiles": "CCCCCCCCCC[NH2+]CCSSCCCNC(=O)C.[Cl-]", + "cid": 27247, + "name": "Compound_27247", + "mw": 385.08 + }, + { + "smiles": "CCCCCCCCCCNCCSSCCCNC(=O)C", + "cid": 27248, + "name": "Compound_27248", + "mw": 348.62 + }, + { + "smiles": "C1C2(CN3CC(C2O)(CN1C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6", + "cid": 27249, + "name": "Compound_27249", + "mw": 382.51 + }, + { + "smiles": "C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Fe]", + "cid": 27250, + "name": "Compound_27250", + "mw": 524.41 + }, + { + "smiles": "CS(=O)(=O)CC1CCCO1", + "cid": 27251, + "name": "Compound_27251", + "mw": 164.23 + }, + { + "smiles": "CCCC(=O)NCC#CCN1CCCC1", + "cid": 27252, + "name": "Compound_27252", + "mw": 208.3 + }, + { + "smiles": "CC=C1CCC=C(CC1)C", + "cid": 27253, + "name": "Compound_27253", + "mw": 136.24 + }, + { + "smiles": "CC1C2CCC1(C(=O)C2(C)C)C", + "cid": 27254, + "name": "Compound_27254", + "mw": 166.26 + }, + { + "smiles": "CC1CCCC2C1(CC(CC2)C(C)C)C", + "cid": 27255, + "name": "Compound_27255", + "mw": 208.39 + }, + { + "smiles": "C1CCC(=NNC(=O)C2=CC=NC=C2)CC1", + "cid": 27256, + "name": "Compound_27256", + "mw": 217.27 + }, + { + "smiles": "CC1CCC(C(C1)[NH2+]NC(=O)C2=CC=[NH+]C=C2)C(C)C.[Cl-].[Cl-]", + "cid": 27257, + "name": "Compound_27257", + "mw": 348.32 + }, + { + "smiles": "CC1CCC(C(C1)NNC(=O)C2=CC=NC=C2)C(C)C", + "cid": 27258, + "name": "Compound_27258", + "mw": 275.4 + }, + { + "smiles": "CC1(C2CCC(C2)(C1=NNC(=O)C3=CC=NC=C3)C)C", + "cid": 27259, + "name": "Compound_27259", + "mw": 271.36 + }, + { + "smiles": "CC1CCC(CC1)NNC(=O)C2=CC=NC=C2", + "cid": 27260, + "name": "Compound_27260", + "mw": 233.32 + }, + { + "smiles": "CC1CCC(CC1[NH2+]NC(=O)C2=CC=[NH+]C=C2)C(C)C.[Cl-].[Cl-]", + "cid": 27261, + "name": "Compound_27261", + "mw": 348.32 + }, + { + "smiles": "CC1CCC(CC1NNC(=O)C2=CC=NC=C2)C(C)C", + "cid": 27262, + "name": "Compound_27262", + "mw": 275.4 + }, + { + "smiles": "C([C@@H]([C@H](CBr)O)O)Br", + "cid": 27263, + "name": "Compound_27263", + "mw": 247.91 + }, + { + "smiles": "CC(=O)OC(COS(=O)(=O)C)C(C(C(COS(=O)(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 27264, + "name": "Compound_27264", + "mw": 506.5 + }, + { + "smiles": "CC(=O)OC(CBr)C(C(C(CBr)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 27265, + "name": "Compound_27265", + "mw": 476.11 + }, + { + "smiles": "CCC(C1=CC2=CC=CC=C2C=C1)C(=O)O", + "cid": 27266, + "name": "Compound_27266", + "mw": 214.26 + }, + { + "smiles": "CCC1(N2CC3(CN1CC(C2)(C3O)C4=CC=CC=C4)C5=CC=CC=C5)C", + "cid": 27267, + "name": "Compound_27267", + "mw": 348.49 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)C#N)N=C1CC3=CC=C(C=C3)OCC.[Cl-]", + "cid": 27268, + "name": "Compound_27268", + "mw": 412.97 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C#N)N=C1CC3=CC=C(C=C3)OCC", + "cid": 27269, + "name": "Compound_27269", + "mw": 376.5 + }, + { + "smiles": "CCC(CC)(C(=O)NNC1=CC=CC=C1Cl)O", + "cid": 27270, + "name": "Compound_27270", + "mw": 256.73 + }, + { + "smiles": "CCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27271, + "name": "Compound_27271", + "mw": 251.15 + }, + { + "smiles": "CC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27272, + "name": "Compound_27272", + "mw": 265.18 + }, + { + "smiles": "CCCCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27273, + "name": "Compound_27273", + "mw": 279.2 + }, + { + "smiles": "C1CCC(C1)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27274, + "name": "Compound_27274", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O", + "cid": 27275, + "name": "Compound_27275", + "mw": 323.46 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C(C1=CC=CC=C1)(C(C)C)O.[Cl-]", + "cid": 27276, + "name": "Compound_27276", + "mw": 343.9 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C(C1=CC=CC=C1)(C(C)C)O", + "cid": 27277, + "name": "Compound_27277", + "mw": 307.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=CC=C2)Cl", + "cid": 27278, + "name": "Compound_27278", + "mw": 230.7 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)N=NC2=CC(=CC=C2)Cl", + "cid": 27279, + "name": "Compound_27279", + "mw": 251.12 + }, + { + "smiles": "CC(=NN=C(N)N)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=NN=C(N)N)C.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 27280, + "name": "Compound_27280", + "mw": 600.68 + }, + { + "smiles": "CC(=NN=C(N)N)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=NN=C(N)N)C", + "cid": 27281, + "name": "Compound_27281", + "mw": 408.47 + }, + { + "smiles": "C(C(C(C(C(CI)O)O)O)O)I", + "cid": 27282, + "name": "Compound_27282", + "mw": 401.97 + }, + { + "smiles": "C(C(C(C(C(CBr)O)O)O)O)O", + "cid": 27283, + "name": "Compound_27283", + "mw": 245.07 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)OC)N(CC)CC", + "cid": 27285, + "name": "Compound_27285", + "mw": 253.35 + }, + { + "smiles": "C1=CC(=CC=C1SCCCCO)Cl", + "cid": 27288, + "name": "Compound_27288", + "mw": 216.73 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)C", + "cid": 27289, + "name": "Compound_27289", + "mw": 296.33 + }, + { + "smiles": "CN1C(=O)C2=CC=CC=C2S1(=O)=O", + "cid": 27290, + "name": "Compound_27290", + "mw": 197.21 + }, + { + "smiles": "CCCC1=NCCN1", + "cid": 27291, + "name": "Compound_27291", + "mw": 112.18 + }, + { + "smiles": "CC(C)(CN(C)C)C(C1=CC=CC=C1)O", + "cid": 27292, + "name": "Compound_27292", + "mw": 207.32 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C(=O)C)N=C1NC3=CC=C(C=C3)OCC", + "cid": 27293, + "name": "Compound_27293", + "mw": 394.52 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)S(=O)(=O)C)N=C1NC3=CC=C(C=C3)OCC", + "cid": 27294, + "name": "Compound_27294", + "mw": 430.57 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]", + "cid": 27295, + "name": "Compound_27295", + "mw": 328.2 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C", + "cid": 27296, + "name": "Compound_27296", + "mw": 384.65 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Br", + "cid": 27297, + "name": "Compound_27297", + "mw": 249.11 + }, + { + "smiles": "C1CN1C(=O)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 27298, + "name": "Compound_27298", + "mw": 231.08 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC)O", + "cid": 27299, + "name": "Compound_27299", + "mw": 566.69 + }, + { + "smiles": "C(CN)[NH3+].[Cl-]", + "cid": 27300, + "name": "Compound_27300", + "mw": 96.56 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]", + "cid": 27301, + "name": "Compound_27301", + "mw": 235.1 + }, + { + "smiles": "CC(CCC1=CNC2=CC=CC=C21)N", + "cid": 27302, + "name": "Compound_27302", + "mw": 188.27 + }, + { + "smiles": "CC(C)(CN)C1=CNC2=CC=CC=C21", + "cid": 27303, + "name": "Compound_27303", + "mw": 188.27 + }, + { + "smiles": "C(O)(P(=O)(O)O)P(=O)(O)O", + "cid": 27304, + "name": "Compound_27304", + "mw": 192.0 + }, + { + "smiles": "C[NH+](C)C1=NC(=NC(=N1)N(C)C)N(C)C.[Cl-]", + "cid": 27305, + "name": "Compound_27305", + "mw": 246.75 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)Cl)NCC=C", + "cid": 27306, + "name": "Compound_27306", + "mw": 225.68 + }, + { + "smiles": "C[N+](C)(C)CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[I-]", + "cid": 27307, + "name": "Compound_27307", + "mw": 435.35 + }, + { + "smiles": "C[N+]1(CC2=CC=CC=C2C1)CC[N+](C)(C)C.[I-].[I-]", + "cid": 27309, + "name": "Compound_27309", + "mw": 474.17 + }, + { + "smiles": "CC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27311, + "name": "Compound_27311", + "mw": 190.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27312, + "name": "Compound_27312", + "mw": 283.2 + }, + { + "smiles": "CN(C)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "cid": 27313, + "name": "Compound_27313", + "mw": 250.17 + }, + { + "smiles": "C(CC(=O)N)C[N+](=O)[O-]", + "cid": 27314, + "name": "Compound_27314", + "mw": 132.12 + }, + { + "smiles": "C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C#N", + "cid": 27315, + "name": "Compound_27315", + "mw": 204.1 + }, + { + "smiles": "CC1=CC2=C(CCC3=CC=CC=C3C2OCCN(C)C)C=C1", + "cid": 27317, + "name": "Compound_27317", + "mw": 295.43 + }, + { + "smiles": "CN(C)CCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", + "cid": 27319, + "name": "Compound_27319", + "mw": 315.84 + }, + { + "smiles": "C[NH+](C)CCOCCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 27320, + "name": "Compound_27320", + "mw": 449.93 + }, + { + "smiles": "CN(C)CCOCCOC1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", + "cid": 27321, + "name": "Compound_27321", + "mw": 359.9 + }, + { + "smiles": "CN(C)CCOC1C2=CC=CC=C2C=CC3=CC=CC=C13", + "cid": 27323, + "name": "Compound_27323", + "mw": 279.38 + }, + { + "smiles": "CC1=C(C=CC=C1N)N.Cl.Cl", + "cid": 27324, + "name": "Compound_27324", + "mw": 195.09 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)O)C(=O)C", + "cid": 27325, + "name": "Compound_27325", + "mw": 178.19 + }, + { + "smiles": "CCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", + "cid": 27326, + "name": "Compound_27326", + "mw": 349.26 + }, + { + "smiles": "CCCCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", + "cid": 27327, + "name": 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"CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Cu+2]", + "cid": 27335, + "name": "Compound_27335", + "mw": 1121.2 + }, + { + "smiles": "CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.O.[Fe+2]", + "cid": 27337, + "name": "Compound_27337", + "mw": 634.51 + }, + { + "smiles": "C[N+](C)(CCO)CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[I-]", + "cid": 27338, + "name": "Compound_27338", + "mw": 465.38 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)N(C(=O)C3=CC=CC=C31)CC[NH+](C)C.[Cl-]", + "cid": 27340, + "name": "Compound_27340", + "mw": 366.29 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)N(C(=O)C3=CC=CC=C31)CCN(C)C", + "cid": 27341, + "name": "Compound_27341", + "mw": 329.83 + }, + { + "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN(C)C", + "cid": 27342, + "name": "Compound_27342", + "mw": 249.31 + }, + { + "smiles": "CN(C)CCOC(=O)CCNC1=CC=CC=CC1=O", + "cid": 27343, + "name": "Compound_27343", + "mw": 264.32 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CCNC1=CC=CC=CC1=O.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 27344, + "name": "Compound_27344", + "mw": 484.5 + }, + { + "smiles": "CCN(CC)CCOC(=O)CCNC1=CC=CC=CC1=O", + "cid": 27345, + "name": "Compound_27345", + "mw": 292.38 + }, + { + "smiles": "CC[NH+](CC)CCC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", + "cid": 27346, + "name": "Compound_27346", + "mw": 307.26 + }, + { + "smiles": "CCN(CC)CCCNC1=CC=CC=CC1=O", + "cid": 27347, + "name": "Compound_27347", + "mw": 234.34 + }, + { + "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN2CCCCC2", + "cid": 27348, + "name": "Compound_27348", + "mw": 289.38 + }, + { + "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCCN(C)C", + "cid": 27349, + "name": "Compound_27349", + "mw": 263.34 + }, + { + "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]", + "cid": 27350, + "name": "Compound_27350", + "mw": 732.68 + }, + { + "smiles": "CC[NH+](CC)CCOC(=S)C1=CC=C(C=C1)OCC.[Cl-]", + "cid": 27353, + "name": "Compound_27353", + "mw": 317.88 + }, + { + "smiles": "CCN(CC)CCOC(=S)C1=CC=C(C=C1)OCC", + "cid": 27354, + "name": "Compound_27354", + "mw": 281.42 + }, + { + "smiles": "C1C(=O)CC1=O", + "cid": 27357, + "name": "Compound_27357", + "mw": 84.07 + }, + { + "smiles": "C(CCC[NH3+])CC[NH3+].C(CCC(=O)[O-])CC(=O)[O-]", + "cid": 27358, + "name": "Compound_27358", + "mw": 262.35 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC)C(C)C2=CC=C(C=C2)OCCN(C)C", + "cid": 27359, + "name": "Compound_27359", + "mw": 327.47 + }, + { + "smiles": "CCCCCN1C(=O)C(C(=O)NC1=O)(CC)CC", + "cid": 27360, + "name": "Compound_27360", + "mw": 254.33 + }, + { + "smiles": "C1C2C1(C(=O)NC2=O)C3=CC=C(C=C3)Cl", + "cid": 27361, + "name": "Compound_27361", + "mw": 221.64 + }, + { + "smiles": "C1COCCN1CC(=O)OCC(=O)C2=CC=CC=C2", + "cid": 27362, + "name": "Compound_27362", + "mw": 263.29 + }, + { + "smiles": "C(C(=O)O)C(C(=O)O)(Cl)Cl", + "cid": 27363, + "name": "Compound_27363", + "mw": 186.98 + }, + { + "smiles": "CCP(CC)CC.Cl[Au]", + "cid": 27364, + "name": "Compound_27364", + "mw": 350.58 + }, + { + "smiles": "CCP(CC)CC", + "cid": 27365, + "name": "Compound_27365", + "mw": 118.16 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 27367, + "name": "Compound_27367", + "mw": 299.84 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC", + "cid": 27368, + "name": "Compound_27368", + "mw": 263.38 + }, + { + "smiles": "C1CN(C(=S)N1CO)CO", + "cid": 27369, + "name": "Compound_27369", + "mw": 162.21 + }, + { + "smiles": "C(CCCCCC[NH3+])CCCCC[NH3+].[Cl-].[Cl-]", + "cid": 27371, + "name": "Compound_27371", + "mw": 273.29 + }, + { + "smiles": "CC(=O)NC(C(=O)O)C(C)(C)S", + "cid": 27372, + "name": "Compound_27372", + "mw": 191.25 + }, + { + "smiles": "C(C(C(C(C(C[NH3+])O)O)O)O)[NH3+].[Cl-].[Cl-]", + "cid": 27373, + "name": "Compound_27373", + "mw": 253.13 + }, + { + "smiles": "C(C(C(C(C(CN)O)O)O)O)N", + "cid": 27374, + "name": "Compound_27374", + "mw": 180.2 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl", + "cid": 27375, + "name": "Compound_27375", + "mw": 212.68 + }, + { + "smiles": "CCC1=CC2=C(C=C1)C(=O)C3=C(C2=O)CCCC3", + "cid": 27376, + "name": "Compound_27376", + "mw": 240.3 + }, + { + "smiles": "CCCCSC1=C(C=C(C=C1)CC(=O)NO)C", + "cid": 27377, + "name": "Compound_27377", + "mw": 253.37 + }, + { + "smiles": "CC1=C(C=CC(=C1)SCC(=O)NO)CC(C)C", + "cid": 27378, + "name": "Compound_27378", + "mw": 253.37 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)CC(=O)NO)CCC", + "cid": 27379, + "name": "Compound_27379", + "mw": 265.35 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)O)Cl", + "cid": 27380, + "name": "Compound_27380", + "mw": 242.7 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 27381, + "name": "Compound_27381", + "mw": 257.72 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)OC", + "cid": 27382, + "name": "Compound_27382", + "mw": 253.3 + }, + { + "smiles": "CC(C)CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 27383, + "name": "Compound_27383", + "mw": 271.74 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)Br", + "cid": 27384, + "name": "Compound_27384", + "mw": 302.17 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)F", + "cid": 27385, + "name": "Compound_27385", + "mw": 241.26 + }, + { + "smiles": "C1CCOC(C1)CNNC(=O)C2=CC=NC=C2", + "cid": 27386, + "name": "Compound_27386", + "mw": 235.29 + }, + { + "smiles": "CCCCCCCCCCCNNC(=O)C1=CC=NC=C1", + "cid": 27387, + "name": "Compound_27387", + "mw": 291.44 + }, + { + "smiles": "CCCNC(=O)CCNNC(=O)C1=CC=NC=C1", + "cid": 27388, + "name": "Compound_27388", + "mw": 250.3 + }, + { + "smiles": "C1CCC(CC1)NC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 27389, + "name": "Compound_27389", + "mw": 290.37 + }, + { + "smiles": "CC1CC(CC(C1=O)C)NNC(=O)C2=CC=CC=C2", + "cid": 27390, + "name": "Compound_27390", + "mw": 260.34 + }, + { + "smiles": "CC(C)NNC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 27391, + "name": "Compound_27391", + "mw": 268.31 + }, + { + "smiles": "CC(CC(C)(C)O)NNC(=O)C1=CC=CC=C1", + "cid": 27392, + "name": "Compound_27392", + "mw": 236.31 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=CC=C2", + "cid": 27393, + "name": "Compound_27393", + "mw": 297.36 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC(=CC=C2)Cl", + "cid": 27394, + "name": "Compound_27394", + "mw": 331.8 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 27395, + "name": "Compound_27395", + "mw": 312.37 + }, + { + "smiles": "CCCCCCCC(=O)N(C)N=O", + "cid": 27396, + "name": "Compound_27396", + "mw": 186.25 + }, + { + "smiles": "CCN(CCOC(=O)C)C(=O)C", + "cid": 27397, + "name": "Compound_27397", + "mw": 173.21 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4(C(CC[C@@]4(C3CC=C2C1)O)C5=CC(=O)OC5)C)C=O", + "cid": 27398, + "name": "Compound_27398", + "mw": 428.53 + }, + { + "smiles": "CC(C)[NH3+].[Cl-]", + "cid": 27399, + "name": "Compound_27399", + "mw": 95.57 + }, + { + "smiles": "CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1", + "cid": 27400, + "name": "Compound_27400", + "mw": 295.45 + }, + { + "smiles": "CCC1=CC(=C(C=C1OC)CC(C)N)OC", + "cid": 27402, + "name": "Compound_27402", + "mw": 223.32 + }, + { + "smiles": "CC(C[N+](C)(C)C)SC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", + "cid": 27403, + "name": "Compound_27403", + "mw": 515.85 + }, + { + "smiles": "CC[N+](C)(CC)CCSC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", + "cid": 27405, + "name": "Compound_27405", + "mw": 529.88 + }, + { + "smiles": "C[N+](C)(C)CCSC1=NC2=C(C=CC(=C2)Cl)C(=O)N1C3=CC=CC=C3.[I-]", + "cid": 27407, + "name": "Compound_27407", + "mw": 501.82 + }, + { + "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)(C)C)CC=C", + "cid": 27409, + "name": "Compound_27409", + "mw": 276.38 + }, + { + "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC5=CC=CC=C52", + "cid": 27410, + "name": "Compound_27410", + "mw": 292.38 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](CO6)O)O)O)C=O)O", + "cid": 27411, + "name": "Compound_27411", + "mw": 536.62 + }, + { + "smiles": "C[N+](C)(C)C.C(#N)[S-]", + "cid": 27412, + "name": "Compound_27412", + "mw": 132.23 + }, + { + "smiles": "CNS#CNCO", + "cid": 27413, + "name": "Compound_27413", + "mw": 120.18 + }, + { + "smiles": "C1CC[NH+]2CCCC(C2C1)CN3C4=CC=CC=C4C5=C3C(=O)CCC5.[Cl-]", + "cid": 27414, + "name": "Compound_27414", + "mw": 372.94 + }, + { + "smiles": "C1CCN2CCCC(C2C1)CN3C4=CC=CC=C4C5=C3C(=O)CCC5", + "cid": 27415, + "name": "Compound_27415", + "mw": 336.48 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Fe+3]", + "cid": 27416, + "name": "Compound_27416", + "mw": 1212.95 + }, + { + "smiles": "CN(C)CCOC1C2=CC=CC=C2CCCC3=CC=CC=C13", + "cid": 27418, + "name": "Compound_27418", + "mw": 295.43 + }, + { + "smiles": "CC[N+](C)(CC)CC1COC(O1)CCC2OCC(O2)C[N+](C)(CC)CC.[I-].[I-]", + "cid": 27419, + "name": "Compound_27419", + "mw": 628.37 + }, + { + "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 27421, + "name": "Compound_27421", + "mw": 312.84 + }, + { + "smiles": "CC(=O)N1C=NC=N1", + "cid": 27422, + "name": "Compound_27422", + "mw": 111.1 + }, + { + "smiles": "CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C", + "cid": 27423, + "name": "Compound_27423", + "mw": 296.32 + }, + { + "smiles": "CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]", + "cid": 27424, + "name": "Compound_27424", + "mw": 740.53 + }, + { + "smiles": "CC1=NC(=NC(=N1)CCl)C", + "cid": 27426, + "name": "Compound_27426", + "mw": 157.6 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 27427, + "name": "Compound_27427", + "mw": 226.49 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)Cl", + "cid": 27428, + "name": "Compound_27428", + "mw": 295.38 + }, + { + "smiles": "CC(CCN1CCC2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)Cl", + "cid": 27430, + "name": "Compound_27430", + "mw": 359.9 + }, + { + "smiles": "CC(C[N+](C)(C)C)SC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3.[I-]", + "cid": 27431, + "name": "Compound_27431", + "mw": 481.4 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC4CCC[NH+]5C4CCCC5.[Cl-]", + "cid": 27433, + "name": "Compound_27433", + "mw": 386.97 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC4CCCN5C4CCCC5", + "cid": 27434, + "name": "Compound_27434", + "mw": 350.51 + }, + { + "smiles": "CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2", + "cid": 27435, + "name": "Compound_27435", + "mw": 217.22 + }, + { + "smiles": "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O", + "cid": 27436, + "name": "Compound_27436", + "mw": 652.41 + }, + { + "smiles": "C[C@H]1CC[C@@]2([C@@]3(CC4(C5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O", + "cid": 27439, + "name": "Compound_27439", + "mw": 493.55 + }, + { + "smiles": "CCC1=NC(=CS1)C", + "cid": 27440, + "name": "Compound_27440", + "mw": 127.21 + }, + { + "smiles": "CC1=CC2=C3C(=C1)C=CC4=CC(=CC(=C43)C=C2)C", + "cid": 27441, + "name": "Compound_27441", + "mw": 230.31 + }, + { + "smiles": "C1CCC23CCN(C(C2C1)CC4=C3NC5=CC=CC=C45)CC6CC6", + "cid": 27442, + "name": "Compound_27442", + "mw": 320.48 + }, + { + "smiles": "CCN(CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3", + "cid": 27443, + "name": "Compound_27443", + "mw": 321.42 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC", + "cid": 27444, + "name": "Compound_27444", + "mw": 365.47 + }, + { + "smiles": "CC1C2CC3=CC=CC=C3C1(CCN2CC4CC4)C.Cl", + "cid": 27445, + "name": "Compound_27445", + "mw": 291.87 + }, + { + "smiles": "CC1C2CC3=CC=CC=C3C1(CCN2CC4CC4)C", + "cid": 27446, + "name": "Compound_27446", + "mw": 255.4 + }, + { + "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O", + "cid": 27447, + "name": "Compound_27447", + "mw": 347.4 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C2=CC(=C(S2)Br)Br)Br", + "cid": 27448, + "name": "Compound_27448", + "mw": 439.95 + }, + { + "smiles": "C1=CC(=CC=C1CNC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br", + "cid": 27449, + "name": "Compound_27449", + "mw": 463.95 + }, + { + "smiles": "C1CC(OC1)CNC(=O)C2=C(C(=CC(=C2)Br)Br)O", + "cid": 27450, + "name": "Compound_27450", + "mw": 379.05 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)S)Br", + "cid": 27451, + "name": "Compound_27451", + "mw": 465.99 + }, + { + "smiles": "C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O", + "cid": 27452, + "name": "Compound_27452", + "mw": 339.83 + }, + { + "smiles": "CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC", + "cid": 27453, + "name": "Compound_27453", + "mw": 293.41 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC", + "cid": 27454, + "name": "Compound_27454", + "mw": 313.4 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2N=C1)[O-])S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=C1)[O-])S(=O)(=O)O.[Mn+2]", + "cid": 27456, + "name": "Compound_27456", + "mw": 503.37 + }, + { + "smiles": "CCC1=NC=CN=C1C", + "cid": 27457, + "name": "Compound_27457", + "mw": 122.17 + }, + { + "smiles": "CCC1=NC=CN=C1CC", + "cid": 27458, + "name": "Compound_27458", + "mw": 136.2 + }, + { + "smiles": "COC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 27459, + "name": "Compound_27459", + "mw": 222.63 + }, + { + "smiles": "CCC1=CN=C(C(=N1)C)C", + "cid": 27460, + "name": "Compound_27460", + "mw": 136.2 + }, + { + "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]", + "cid": 27461, + "name": "Compound_27461", + "mw": 367.05 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.Cl[Fe-](Cl)(Cl)Cl.Cl[Fe-](Cl)(Cl)Cl.Cl[Fe-](Cl)(Cl)Cl.[Fe+3]", + "cid": 27462, + "name": "Compound_27462", + "mw": 1507.57 + }, + { + "smiles": "C(C[NH3+])[NH3+].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O", + "cid": 27464, + "name": "Compound_27464", + "mw": 261.01 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl", + "cid": 27465, + "name": "Compound_27465", + "mw": 322.02 + }, + { + "smiles": "C[SiH]1O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C", + "cid": 27466, + "name": "Compound_27466", + "mw": 282.59 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=CCl", + "cid": 27467, + "name": "Compound_27467", + "mw": 166.61 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=CCl", + "cid": 27468, + "name": "Compound_27468", + "mw": 196.63 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CCl)Cl", + "cid": 27469, + "name": "Compound_27469", + "mw": 201.05 + }, + { + "smiles": "CCCC(=O)C(C)CC", + "cid": 27470, + "name": "Compound_27470", + "mw": 128.21 + }, + { + "smiles": "CCCCCCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 27471, + "name": "Compound_27471", + "mw": 340.33 + }, + { + "smiles": "CCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 27472, + "name": "Compound_27472", + "mw": 284.22 + }, + { + "smiles": "CC1(N=C(C2N1C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C", + "cid": 27473, + "name": "Compound_27473", + "mw": 307.35 + }, + { + "smiles": "C=C1CC(C1)C#N", + "cid": 27474, + "name": "Compound_27474", + "mw": 93.13 + }, + { + "smiles": "C=C1CC(C1)C(=O)O", + "cid": 27475, + "name": "Compound_27475", + "mw": 112.13 + }, + { + "smiles": "CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O", + "cid": 27476, + "name": "Compound_27476", + "mw": 281.27 + }, + { + "smiles": "C1=CN(C=C1)C(=O)N2C=CC=C2", + "cid": 27478, + "name": "Compound_27478", + "mw": 160.18 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O", + "cid": 27479, + "name": "Compound_27479", + "mw": 226.3 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC2=C(C=C1)OCO2", + "cid": 27480, + "name": "Compound_27480", + "mw": 221.26 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CCl)[N+](=O)[O-]", + "cid": 27481, + "name": "Compound_27481", + "mw": 211.6 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)OCC(C)C.[Cl-]", + "cid": 27482, + "name": "Compound_27482", + "mw": 329.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)OCC(C)C", + "cid": 27483, + "name": "Compound_27483", + "mw": 293.41 + }, + { + "smiles": "CC(C(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)O)OC(=O)C", + "cid": 27485, + "name": "Compound_27485", + "mw": 434.5 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC=C)N)OC", + "cid": 27486, + "name": "Compound_27486", + "mw": 329.4 + }, + { + "smiles": "CN(C)C=NCCC1=CC=CC=C1", + "cid": 27487, + "name": "Compound_27487", + "mw": 176.26 + }, + { + "smiles": "C=C(C#N)C(=O)O", + "cid": 27488, + "name": "Compound_27488", + "mw": 97.07 + }, + { + "smiles": "CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)C.OS(=O)(=O)[O-]", + "cid": 27489, + "name": "Compound_27489", + "mw": 401.53 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=O)C(=O)N2", + "cid": 27491, + "name": "Compound_27491", + "mw": 162.15 + }, + { + "smiles": "C=COC(=O)N", + "cid": 27492, + "name": "Compound_27492", + "mw": 87.08 + }, + { + "smiles": "C1=CC=C(C(=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2)Cl", + "cid": 27493, + "name": "Compound_27493", + "mw": 332.79 + }, + { + "smiles": "CC1=CC=CC=C1CNC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 27494, + "name": "Compound_27494", + "mw": 312.37 + }, + { + "smiles": "CC1=CC(=CC=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2", + "cid": 27495, + "name": "Compound_27495", + "mw": 312.37 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=C(C=C2)OC.[Cl-]", + "cid": 27496, + "name": "Compound_27496", + "mw": 307.82 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=C(C=C2)OC", + "cid": 27497, + "name": "Compound_27497", + "mw": 271.36 + }, + { + "smiles": "COC1=CC=C(C=C1)C2CCC2[NH3+].[Cl-]", + "cid": 27498, + "name": "Compound_27498", + "mw": 213.71 + }, + { + "smiles": "COC1=CC=C(C=C1)C2CCC2N", + "cid": 27499, + "name": "Compound_27499", + "mw": 177.25 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=NOC1=N)C2=CC=CC=C2.[Cl-]", + "cid": 27500, + "name": "Compound_27500", + "mw": 296.8 + }, + { + "smiles": "CCN(CC)CCN1C(=NOC1=N)C2=CC=CC=C2", + "cid": 27501, + "name": "Compound_27501", + "mw": 260.34 + }, + { + "smiles": "C1C(C(=O)N1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 27502, + "name": "Compound_27502", + "mw": 223.28 + }, + { + "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]", + "cid": 27503, + "name": "Compound_27503", + "mw": 512.33 + }, + { + "smiles": "C(=O)[O-].C(=O)[O-].[Ni+2]", + "cid": 27506, + "name": "Compound_27506", + "mw": 148.73 + }, + { + "smiles": "C1C(=O)CC(=O)C1=O", + "cid": 27507, + "name": "Compound_27507", + "mw": 112.08 + }, + { + "smiles": "CCOC1=C2C(=CC=C1)SC(=N2)N", + "cid": 27508, + "name": "Compound_27508", + "mw": 194.26 + }, + { + "smiles": "CN(C)C=NC1=CC=C(C=C1)F", + "cid": 27509, + "name": "Compound_27509", + "mw": 166.2 + }, + { + "smiles": "C1=CC(=C(C=CC1=O)O)O", + "cid": 27510, + "name": "Compound_27510", + "mw": 138.12 + }, + { + "smiles": "CC(=NNC(=O)C1=CC(=NC(=C1)Cl)Cl)C", + "cid": 27511, + "name": "Compound_27511", + "mw": 246.1 + }, + { + "smiles": "CC(C)CC(C)NNC(=O)C1=CC=NC=C1", + "cid": 27512, + "name": "Compound_27512", + "mw": 221.3 + }, + { + "smiles": "C1=CC2=C(C=CN2)C=C1C#N", + "cid": 27513, + "name": "Compound_27513", + "mw": 142.16 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 27514, + "name": "Compound_27514", + "mw": 257.55 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(C(=O)C)N=O", + "cid": 27515, + "name": "Compound_27515", + "mw": 208.22 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)N(C(=O)C)N=O)[N+](=O)[O-]", + "cid": 27516, + "name": "Compound_27516", + "mw": 253.21 + }, + { + "smiles": "CCOC(=O)C1CCCCN1", + "cid": 27517, + "name": "Compound_27517", + "mw": 157.21 + }, + { + "smiles": "CCCCC(C)CCCC", + "cid": 27518, + "name": "Compound_27518", + "mw": 142.29 + }, + { + "smiles": "CCCCCC(=C)C", + "cid": 27519, + "name": "Compound_27519", + "mw": 112.22 + }, + { + "smiles": "CC1=CC(=CC(=C1O)N)N", + "cid": 27520, + "name": "Compound_27520", + "mw": 138.17 + }, + { + "smiles": "CNC.O", + "cid": 27521, + "name": "Compound_27521", + "mw": 63.1 + }, + { + "smiles": "C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C.[Br-].[Br-]", + "cid": 27522, + "name": "Compound_27522", + "mw": 576.33 + }, + { + "smiles": "CCC(C)CC=O", + "cid": 27523, + "name": "Compound_27523", + "mw": 100.16 + }, + { + "smiles": "C1=C(C=NN1)Cl", + "cid": 27524, + "name": "Compound_27524", + "mw": 102.52 + }, + { + "smiles": "C(C([C@@H]1[C@@H]([C@@H]2C(O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O", + "cid": 27525, + "name": "Compound_27525", + "mw": 309.53 + }, + { + "smiles": "CCCC(C)CC(C)N(C)C1CC1", + "cid": 27526, + "name": "Compound_27526", + "mw": 183.34 + }, + { + "smiles": "C1CCCC(=NNC(=O)C2=CC=NC=C2)CC1", + "cid": 27527, + "name": "Compound_27527", + "mw": 231.3 + }, + { + "smiles": "CC1CCCCC1=NNC(=O)C2=CC=NC=C2", + "cid": 27528, + "name": "Compound_27528", + "mw": 231.3 + }, + { + "smiles": "CC1CCCC(=NNC(=O)C2=CC=NC=C2)C1", + "cid": 27529, + "name": "Compound_27529", + "mw": 231.3 + }, + { + "smiles": "CC1C2CC2(CC1=NNC(=O)C3=CC=NC=C3)C(C)C", + "cid": 27530, + "name": "Compound_27530", + "mw": 271.36 + }, + { + "smiles": "CC1CCCC(C1)NNC(=O)C2=CC=NC=C2", + "cid": 27531, + "name": "Compound_27531", + "mw": 233.32 + }, + { + "smiles": "CS(=O)(=O)OCCCOS(=O)(=O)C", + "cid": 27532, + "name": "Compound_27532", + "mw": 232.28 + }, + { + "smiles": "C[C@@H]1CC[C@H](C1C)C", + "cid": 27533, + "name": "Compound_27533", + "mw": 112.22 + }, + { + "smiles": "CC(C)C=CC(C)C", + "cid": 27535, + "name": "Compound_27535", + "mw": 112.22 + }, + { + "smiles": "CCOC(=O)C1=NOC(=C1C(=O)C)C", + "cid": 27536, + "name": "Compound_27536", + "mw": 197.19 + }, + { + "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C", + "cid": 27537, + "name": "Compound_27537", + "mw": 241.25 + }, + { + "smiles": "CC1=C2C(=NNC(=O)C2=NO1)C", + "cid": 27538, + "name": "Compound_27538", + "mw": 165.15 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3)C", + "cid": 27539, + "name": "Compound_27539", + "mw": 256.35 + }, + { + "smiles": "COC1=CC2=C(C=C1)[NH2+]C3=C2CCNCC3.[Cl-]", + "cid": 27540, + "name": "Compound_27540", + "mw": 252.74 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC3=C2CCNCC3", + "cid": 27541, + "name": "Compound_27541", + "mw": 216.28 + }, + { + "smiles": "C[NH+]1C2=C(CCNCC2)C3=C1C=CC(=C3)OC.[Cl-]", + "cid": 27542, + "name": "Compound_27542", + "mw": 266.77 + }, + { + "smiles": "CN1C2=C(CCNCC2)C3=C1C=CC(=C3)OC", + "cid": 27543, + "name": "Compound_27543", + "mw": 230.31 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C([NH2+]2)CCNCC3.[Cl-]", + "cid": 27544, + "name": "Compound_27544", + "mw": 252.74 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C(N2)CCNCC3", + "cid": 27545, + "name": "Compound_27545", + "mw": 216.28 + }, + { + "smiles": "CC1=C2C(=CC=C1)C3=C([NH2+]2)CCNCC3.[Cl-]", + "cid": 27546, + "name": "Compound_27546", + "mw": 236.75 + }, + { + "smiles": "CC1=C2C(=CC=C1)C3=C(N2)CCNCC3", + "cid": 27547, + "name": "Compound_27547", + "mw": 200.28 + }, + { + "smiles": "CC[NH+]1C2=C(CCNCC2)C3=CC=CC=C31.[Cl-]", + "cid": 27548, + "name": "Compound_27548", + "mw": 250.77 + }, + { + "smiles": "CCN1C2=C(CCNCC2)C3=CC=CC=C31", + "cid": 27549, + "name": "Compound_27549", + "mw": 214.31 + }, + { + "smiles": "C[NH+]1C2=C(CCN(CC2)C)C3=CC=CC=C31.[Cl-]", + "cid": 27550, + "name": "Compound_27550", + "mw": 250.77 + }, + { + "smiles": "CN1CCC2=C(CC1)N(C3=CC=CC=C23)C", + "cid": 27551, + "name": "Compound_27551", + "mw": 214.31 + }, + { + "smiles": "C1CNCCC2=C1C3=C(N2)C=CC(=C3)F", + "cid": 27552, + "name": "Compound_27552", + "mw": 204.25 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC3=C2CCNCC3", + "cid": 27553, + "name": "Compound_27553", + "mw": 200.28 + }, + { + "smiles": "C[NH+]1C2=C(CCN(CC2)C)C3=C1C=CC(=C3)OC.[Cl-]", + "cid": 27554, + "name": "Compound_27554", + "mw": 280.8 + }, + { + "smiles": "CN1CCC2=C(CC1)N(C3=C2C=C(C=C3)OC)C", + "cid": 27555, + "name": "Compound_27555", + "mw": 244.34 + }, + { + "smiles": "C1CNCCC2=C1C3=CC=CC=C3[NH2+]2.[Cl-]", + "cid": 27556, + "name": "Compound_27556", + "mw": 222.72 + }, + { + "smiles": "C1CNCCC2=C1C3=CC=CC=C3N2", + "cid": 27557, + "name": "Compound_27557", + "mw": 186.26 + }, + { + "smiles": "C[NH+]1C2=C(CCNCC2)C3=CC=CC=C31.[Cl-]", + "cid": 27558, + "name": "Compound_27558", + "mw": 236.75 + }, + { + "smiles": "CN1C2=C(CCNCC2)C3=CC=CC=C31", + "cid": 27559, + "name": "Compound_27559", + "mw": 200.29 + }, + { + "smiles": "C[NH+]1C2=C(CCNCC2)C3=C1C=CC=C3OC.[Cl-]", + "cid": 27560, + "name": "Compound_27560", + "mw": 266.77 + }, + { + "smiles": "CN1C2=C(CCNCC2)C3=C1C=CC=C3OC", + "cid": 27561, + "name": "Compound_27561", + "mw": 230.31 + }, + { + "smiles": "COC1=CC=CC2=C1C3=C([NH2+]2)CCNCC3.[Cl-]", + "cid": 27562, + "name": "Compound_27562", + "mw": 252.74 + }, + { + "smiles": "COC1=CC=CC2=C1C3=C(N2)CCNCC3", + "cid": 27563, + "name": "Compound_27563", + "mw": 216.28 + }, + { + "smiles": "CCN1C=NC2=C1N=CN=C2SC3CCCC3", + "cid": 27564, + "name": "Compound_27564", + "mw": 248.35 + }, + { + "smiles": "C1=CC(=C(C=CC1=O)O)N", + "cid": 27565, + "name": "Compound_27565", + "mw": 137.14 + }, + { + "smiles": "CN(C)C1=CC=C2C(=CC1)N=C(O2)C3=CC=CC=C3", + "cid": 27566, + "name": "Compound_27566", + "mw": 252.32 + }, + { + "smiles": "C1CCNC(C1)CCN", + "cid": 27568, + "name": "Compound_27568", + "mw": 128.22 + }, + { + "smiles": "C1=CC=C(C=C1)[N+]2=CC=CC(=C2)O.[Cl-]", + "cid": 27569, + "name": "Compound_27569", + "mw": 207.66 + }, + { + "smiles": "CCC(C)(C)C1=CC(=C(C=C1)Cl)OC(=O)NC", + "cid": 27571, + "name": "Compound_27571", + "mw": 255.74 + }, + { + "smiles": "C[Si](OCCN)(OCCN)OCCN", + "cid": 27572, + "name": "Compound_27572", + "mw": 223.35 + }, + { + "smiles": "C[Si](C)(OCCN)OCCN", + "cid": 27573, + "name": "Compound_27573", + "mw": 178.31 + }, + { + "smiles": "C1CCN(C1)CC#CCOC(=O)NC2=CC(=CC=C2)Cl", + "cid": 27574, + "name": "Compound_27574", + "mw": 292.77 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)S(=O)(=O)Cl", + "cid": 27575, + "name": "Compound_27575", + "mw": 279.96 + }, + { + "smiles": "CC1CC(C2(C1C2)C(C)C)[NH2+]NC(=O)C3=CC=[NH+]C=C3.[Cl-].[Cl-]", + "cid": 27576, + "name": "Compound_27576", + "mw": 346.3 + }, + { + "smiles": "CC1CC(C2(C1C2)C(C)C)NNC(=O)C3=CC=NC=C3", + "cid": 27577, + "name": "Compound_27577", + "mw": 273.38 + }, + { + "smiles": "CC[N+](CC)(CCNC(=O)CCCCCCC(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", + "cid": 27578, + "name": "Compound_27578", + "mw": 692.64 + }, + { + "smiles": "CC[N+](CC)(CCNC(=O)CCC(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]", + "cid": 27580, + "name": "Compound_27580", + "mw": 636.54 + }, + { + "smiles": "C1=CC(=C(C(=C1O)Cl)Cl)Cl", + "cid": 27582, + "name": "Compound_27582", + "mw": 197.45 + }, + { + "smiles": "CN1C2CC(CC1C3C2O3)OC(=O)C(COC(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5", + "cid": 27583, + "name": "Compound_27583", + "mw": 437.49 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Cd+2]", + "cid": 27584, + "name": "Compound_27584", + "mw": 402.64 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Pb+2]", + "cid": 27585, + "name": "Compound_27585", + "mw": 497.43 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Zn+2]", + "cid": 27586, + "name": "Compound_27586", + "mw": 355.62 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C=CC=C2Cl)Cl)Cl", + "cid": 27588, + "name": "Compound_27588", + "mw": 291.99 + }, + { + "smiles": "CC1CC(C(=O)O1)C(C)C(C)C", + "cid": 27589, + "name": "Compound_27589", + "mw": 170.25 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3=C2COC(=O)N)N4C)OC", + "cid": 27590, + "name": "Compound_27590", + "mw": 331.33 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC2=CC=C(C=C2)Cl", + "cid": 27591, + "name": "Compound_27591", + "mw": 238.12 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)NC2=CC=CC=C2", + "cid": 27592, + "name": "Compound_27592", + "mw": 247.32 + }, + { + "smiles": "CC1=CC(=CC=C1)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 27593, + "name": "Compound_27593", + "mw": 228.25 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 27594, + "name": "Compound_27594", + "mw": 248.67 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 27595, + "name": "Compound_27595", + "mw": 259.22 + }, + { + "smiles": "C1CSCCO1", + "cid": 27596, + "name": "Compound_27596", + "mw": 104.17 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O)C5=CC=CC=C5.[Cl-]", + "cid": 27602, + "name": "Compound_27602", + "mw": 506.09 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O)C5=CC=CC=C5", + "cid": 27603, + "name": "Compound_27603", + "mw": 469.63 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 27604, + "name": "Compound_27604", + "mw": 478.03 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 27605, + "name": "Compound_27605", + "mw": 441.57 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=C(C=C3)Cl)CC4=NNN=N4", + "cid": 27606, + "name": "Compound_27606", + "mw": 337.77 + }, + { + "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", + "cid": 27607, + "name": "Compound_27607", + "mw": 292.81 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3", + "cid": 27608, + "name": "Compound_27608", + "mw": 256.35 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", + "cid": 27609, + "name": "Compound_27609", + "mw": 320.86 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3", + "cid": 27610, + "name": "Compound_27610", + "mw": 284.4 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CCCC(=O)C3=CC=C(C=C3)F)C)C.[Cl-]", + "cid": 27611, + "name": "Compound_27611", + "mw": 353.91 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CCCC(=O)C3=CC=C(C=C3)F)C)C", + "cid": 27612, + "name": "Compound_27612", + "mw": 317.45 + }, + { + "smiles": "C1CC2(CCC1C[NH2+]C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 27615, + "name": "Compound_27615", + "mw": 325.85 + }, + { + "smiles": "C1CC2(CCC1CNC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 27616, + "name": "Compound_27616", + "mw": 289.39 + }, + { + "smiles": "C1CC2(C1C[NH2+]C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 27617, + "name": "Compound_27617", + "mw": 297.8 + }, + { + "smiles": "C1CC2(C1CNC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 27618, + "name": "Compound_27618", + "mw": 261.34 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 27619, + "name": "Compound_27619", + "mw": 333.83 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 27620, + "name": "Compound_27620", + "mw": 297.37 + }, + { + "smiles": "CCCCOCCOC(=O)N", + "cid": 27621, + "name": "Compound_27621", + "mw": 161.2 + }, + { + "smiles": "CC(C)COCCOC(=O)N", + "cid": 27622, + "name": "Compound_27622", + "mw": 161.2 + }, + { + "smiles": "CCC1(CNC1=O)CC", + "cid": 27623, + "name": "Compound_27623", + "mw": 127.19 + }, + { + "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC", + "cid": 27624, + "name": "Compound_27624", + "mw": 502.57 + }, + { + "smiles": "CC(=O)CCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC", + "cid": 27625, + "name": "Compound_27625", + "mw": 516.55 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)Cl", + "cid": 27626, + "name": "Compound_27626", + "mw": 221.65 + }, + { + "smiles": "CC1=CCCCO1", + "cid": 27627, + "name": "Compound_27627", + "mw": 98.15 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=CC=C2)C", + "cid": 27628, + "name": "Compound_27628", + "mw": 241.3 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)Cl)C", + "cid": 27629, + "name": "Compound_27629", + "mw": 275.74 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)F)C", + "cid": 27634, + "name": "Compound_27634", + "mw": 259.29 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)Br)C", + "cid": 27635, + "name": "Compound_27635", + "mw": 320.19 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)I)C", + "cid": 27636, + "name": "Compound_27636", + "mw": 367.19 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)F", + "cid": 27638, + "name": "Compound_27638", + "mw": 195.2 + }, + { + "smiles": "C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", + "cid": 27641, + "name": "Compound_27641", + "mw": 280.36 + }, + { + "smiles": "COCCOCC(=O)O", + "cid": 27642, + "name": "Compound_27642", + "mw": 134.13 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].C(CCC(=O)[O-])CC(=O)O", + "cid": 27644, + "name": "Compound_27644", + "mw": 322.36 + }, + { + "smiles": "CCCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", + "cid": 27645, + "name": "Compound_27645", + "mw": 376.41 + }, + { + "smiles": "CCCCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", + "cid": 27646, + "name": "Compound_27646", + "mw": 390.44 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC(=NC(=N3)Cl)Cl", + "cid": 27647, + "name": "Compound_27647", + "mw": 317.18 + }, + { + "smiles": "CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O", + "cid": 27648, + "name": "Compound_27648", + "mw": 613.96 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C)C2=CC=CC=C2.[Cl-]", + "cid": 27649, + "name": "Compound_27649", + "mw": 339.86 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C)C2=CC=CC=C2", + "cid": 27650, + "name": "Compound_27650", + "mw": 303.4 + }, + { + "smiles": "CC(C(=O)O)O.CC(C(=O)O)O.[Zn]", + "cid": 27653, + "name": "Compound_27653", + "mw": 245.55 + }, + { + "smiles": "C1CN1C(=O)C2=CC(=CC(=C2)C(=O)N3CC3)C(=O)N4CC4", + "cid": 27654, + "name": "Compound_27654", + "mw": 285.3 + }, + { + "smiles": "C(C(C(=O)O)Cl)C(=O)O", + "cid": 27655, + "name": "Compound_27655", + "mw": 152.53 + }, + { + "smiles": "CC(C)C1(OCCS1)C(C)C", + "cid": 27656, + "name": "Compound_27656", + "mw": 174.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)[N+]#N.[Cl-]", + "cid": 27657, + "name": "Compound_27657", + "mw": 270.67 + }, + { + "smiles": "C[N+](C)(C)CCCOC(=O)C1=CC=C(C=C1)C(=O)OCCC[N+](C)(C)C.[I-].[I-]", + "cid": 27659, + "name": "Compound_27659", + "mw": 620.31 + }, + { + "smiles": "C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O", + "cid": 27661, + "name": "Compound_27661", + "mw": 191.14 + }, + { + "smiles": "C1C=CC(C=C1)CC(C(=O)O)N", + "cid": 27662, + "name": "Compound_27662", + "mw": 167.21 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC=C1.[Br-]", + "cid": 27663, + "name": "Compound_27663", + "mw": 216.12 + }, + { + "smiles": "CCCCOC(=O)C=CC(=O)O", + "cid": 27664, + "name": "Compound_27664", + "mw": 172.18 + }, + { + "smiles": "C1=C(C=C(N=C1Cl)Cl)Cl", + "cid": 27665, + "name": "Compound_27665", + "mw": 182.44 + }, + { + "smiles": "C1=C(C=NC(=C1Cl)Cl)Cl", + "cid": 27666, + "name": "Compound_27666", + "mw": 182.44 + }, + { + "smiles": "CC1=CC=C(C=C1)SC(=O)NC", + "cid": 27669, + "name": "Compound_27669", + "mw": 181.26 + }, + { + "smiles": "CCCCCCC(=O)C[N+](=O)[O-]", + "cid": 27670, + "name": "Compound_27670", + "mw": 173.21 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2]", + "cid": 27671, + "name": "Compound_27671", + "mw": 760.11 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)O)O)C4=O", + "cid": 27672, + "name": "Compound_27672", + "mw": 654.62 + }, + { + "smiles": "CC(=O)N1CCC2=CC=CC=C21", + "cid": 27673, + "name": "Compound_27673", + "mw": 161.2 + }, + { + "smiles": "CC(=O)C1=C2CCNC2=CC=C1", + "cid": 27674, + "name": "Compound_27674", + "mw": 161.2 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(Br)(Br)Br", + "cid": 27675, + "name": "Compound_27675", + "mw": 361.82 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(Cl)(Cl)Cl", + "cid": 27676, + "name": "Compound_27676", + "mw": 228.47 + }, + { + "smiles": "C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC=CC=C8.[Na+].[Na+]", + "cid": 27677, + "name": "Compound_27677", + "mw": 924.93 + }, + { + "smiles": "C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8", + "cid": 27678, + "name": "Compound_27678", + "mw": 880.97 + }, + { + "smiles": "C[Ge](=S)C", + "cid": 27679, + "name": "Compound_27679", + "mw": 134.75 + }, + { + "smiles": "CCCCCCCC[Sn]CCCCCCCC.C(=CC(=O)O)C(=O)O", + "cid": 27680, + "name": "Compound_27680", + "mw": 461.23 + }, + { + "smiles": "CCCCCCCC[Sn]CCCCCCCC", + "cid": 27681, + "name": "Compound_27681", + "mw": 345.16 + }, + { + "smiles": "C1C(C(CSS1)O)O", + "cid": 27682, + "name": "Compound_27682", + "mw": 152.24 + }, + { + "smiles": "CC(C)C(C)CC=C", + "cid": 27683, + "name": "Compound_27683", + "mw": 112.22 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 27684, + "name": "Compound_27684", + "mw": 323.4 + }, + { + "smiles": "C1=CC(=NC=C1Cl)Cl", + "cid": 27685, + "name": "Compound_27685", + "mw": 147.99 + }, + { + "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC4=C(C=C3)OC(=CC4=O)C(=O)O)O)C(=O)C=C(O2)C(=O)O", + "cid": 27686, + "name": "Compound_27686", + "mw": 468.37 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)S(=O)(=O)O", + "cid": 27687, + "name": "Compound_27687", + "mw": 321.15 + }, + { + "smiles": "C1=C2N=NC(=C(N2N=C1)N)C(=O)NNC=O", + "cid": 27688, + "name": "Compound_27688", + "mw": 221.18 + }, + { + "smiles": "CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1", + "cid": 27689, + "name": "Compound_27689", + "mw": 236.27 + }, + { + "smiles": "CCCCN(C=O)N", + "cid": 27690, + "name": "Compound_27690", + "mw": 116.16 + }, + { + "smiles": "C1=CC(=CN=C1)S", + "cid": 27691, + "name": "Compound_27691", + "mw": 111.17 + }, + { + "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C", + "cid": 27692, + "name": "Compound_27692", + "mw": 344.5 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", + "cid": 27693, + "name": "Compound_27693", + "mw": 243.73 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1)OC)OC", + "cid": 27694, + "name": "Compound_27694", + "mw": 207.27 + }, + { + "smiles": "CN1C2=CC=CC=C2C=C1C(=O)O", + "cid": 27695, + "name": "Compound_27695", + "mw": 175.19 + }, + { + "smiles": "C1CC2(CCC1(CC2)C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 27696, + "name": "Compound_27696", + "mw": 237.77 + }, + { + "smiles": "C1CC2(CCC1(CC2)C3=CC=CC=C3)N", + "cid": 27697, + "name": "Compound_27697", + "mw": 201.31 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", + "cid": 27698, + "name": "Compound_27698", + "mw": 311.38 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N", + "cid": 27699, + "name": "Compound_27699", + "mw": 354.41 + }, + { + "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)N", + "cid": 27700, + "name": "Compound_27700", + "mw": 225.29 + }, + { + "smiles": "C1C2=CC=CC=C2[C@H]([C@@H](C3=CC=CC=C31)O)N", + "cid": 27701, + "name": "Compound_27701", + "mw": 225.29 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1OCCC2", + "cid": 27702, + "name": "Compound_27702", + "mw": 207.23 + }, + { + "smiles": "CC1(CCC2=C(O1)C(=CC=C2)OC(=O)NC)C", + "cid": 27703, + "name": "Compound_27703", + "mw": 235.28 + }, + { + "smiles": "CC[NH+](CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3.[Cl-]", + "cid": 27704, + "name": "Compound_27704", + "mw": 357.88 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCCCC3)C.[Cl-]", + "cid": 27705, + "name": "Compound_27705", + "mw": 307.82 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C", + "cid": 27706, + "name": "Compound_27706", + "mw": 271.36 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 27707, + "name": "Compound_27707", + "mw": 329.83 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN(C)C)C3=CC=CC=C3", + "cid": 27708, + "name": "Compound_27708", + "mw": 293.37 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C4=CC=CC=C4.Cl", + "cid": 27709, + "name": "Compound_27709", + "mw": 369.89 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCCCC3)C4=CC=CC=C4", + "cid": 27710, + "name": "Compound_27710", + "mw": 333.43 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", + "cid": 27711, + "name": "Compound_27711", + "mw": 371.86 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCOCC3)C4=CC=CC=C4", + "cid": 27712, + "name": "Compound_27712", + "mw": 335.4 + }, + { + "smiles": "C1CCC(C1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", + "cid": 27713, + "name": "Compound_27713", + "mw": 271.74 + }, + { + "smiles": "C1CCC(C1)NCC(=O)C2=CC(=C(C=C2)O)O", + "cid": 27714, + "name": "Compound_27714", + "mw": 235.28 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CC(=O)C2=CC(=C(C=C2)O)O.[Cl-]", + "cid": 27715, + "name": "Compound_27715", + "mw": 285.77 + }, + { + "smiles": "C1CCC(CC1)NCC(=O)C2=CC(=C(C=C2)O)O", + "cid": 27716, + "name": "Compound_27716", + "mw": 249.31 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1[NH2+]CC(=O)C3=CC(=C(C=C3)O)O.[Cl-]", + "cid": 27717, + "name": "Compound_27717", + "mw": 333.81 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1NCC(=O)C3=CC(=C(C=C3)O)O", + "cid": 27718, + "name": "Compound_27718", + "mw": 297.35 + }, + { + "smiles": "CCC(C)C1=CC(=CC=C1)OC(=O)N(C)C(=O)COC2=CC=CC=C2", + "cid": 27719, + "name": "Compound_27719", + "mw": 341.41 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)Br)OCC(=O)NN", + "cid": 27720, + "name": "Compound_27720", + "mw": 330.23 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC(=C2)Br)OCC(=O)NN", + "cid": 27721, + "name": "Compound_27721", + "mw": 342.24 + }, + { + "smiles": "C1COCCN1CC2=C(C=CC(=C2)Br)OCC(=O)NN", + "cid": 27722, + "name": "Compound_27722", + "mw": 344.21 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)CSC(=N)N", + "cid": 27724, + "name": "Compound_27724", + "mw": 302.78 + }, + { + "smiles": "COC(=O)COC1=C(C=C(C=C1)Br)CSC(=N)N", + "cid": 27726, + "name": "Compound_27726", + "mw": 333.21 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Br)CSC(=N)N", + "cid": 27728, + "name": "Compound_27728", + "mw": 347.23 + }, + { + "smiles": "CN(C)CC1=C(C=CC(=C1)Br)OCC(=O)NN", + "cid": 27729, + "name": "Compound_27729", + "mw": 302.17 + }, + { + "smiles": "CCCCCCC(C)NC1CC1", + "cid": 27730, + "name": "Compound_27730", + "mw": 169.31 + }, + { + "smiles": "CC(C)CCCC(C)NC1CC1", + "cid": 27731, + "name": "Compound_27731", + "mw": 169.31 + }, + { + "smiles": "CCCC(C)CC(C)NC1CC1", + "cid": 27732, + "name": "Compound_27732", + "mw": 169.31 + }, + { + "smiles": "CCCCCCC(C)N(C)C1CC1", + "cid": 27733, + "name": "Compound_27733", + "mw": 183.34 + }, + { + "smiles": "CC(C)CCCC(C)N(C)C1CC1", + "cid": 27734, + "name": "Compound_27734", + "mw": 183.34 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC(=C2)C(F)(F)F", + "cid": 27735, + "name": "Compound_27735", + "mw": 298.28 + }, + { + "smiles": "C[NH+](C)CCSC1=NCC[NH2+]1.[Cl-].[Cl-]", + "cid": 27736, + "name": "Compound_27736", + "mw": 246.21 + }, + { + "smiles": "C1C[NH2+]C(NC1)SCC[NH3+].[Br-].[Br-]", + "cid": 27737, + "name": "Compound_27737", + "mw": 323.1 + }, + { + "smiles": "C1CNC(NC1)SCCN", + "cid": 27738, + "name": "Compound_27738", + "mw": 161.27 + }, + { + "smiles": "C[NH+](C)CCSC1[NH2+]CCCN1.[Cl-].[Cl-]", + "cid": 27739, + "name": "Compound_27739", + "mw": 262.25 + }, + { + "smiles": "CN(C)CCSC1NCCCN1", + "cid": 27740, + "name": "Compound_27740", + "mw": 189.33 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=NCCS)N", + "cid": 27742, + "name": "Compound_27742", + "mw": 195.29 + }, + { + "smiles": "CC1=C(C(=NS1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", + "cid": 27744, + "name": "Compound_27744", + "mw": 451.96 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)CCCl)Cl", + "cid": 27745, + "name": "Compound_27745", + "mw": 239.12 + }, + { + "smiles": "CCCCC=CC=CC=CCCCCCCCC(=O)OC", + "cid": 27746, + "name": "Compound_27746", + "mw": 292.46 + }, + { + "smiles": "C(C=CC(=O)O)Cl", + "cid": 27747, + "name": "Compound_27747", + "mw": 120.53 + }, + { + "smiles": "C1C[C@H]([C@@H]1C#N)C(=O)N", + "cid": 27748, + "name": "Compound_27748", + "mw": 124.14 + }, + { + "smiles": "CC1=C2CCC(C23CCC(C3)C1(C)C)C(=O)O", + "cid": 27749, + "name": "Compound_27749", + "mw": 234.34 + }, + { + "smiles": "CC(=O)OC1=CC=CC2=CC3=C(C(=CC=C3)OC(=O)C)C(=C21)OC(=O)C", + "cid": 27751, + "name": "Compound_27751", + "mw": 352.34 + }, + { + "smiles": "C1=C(C=C(C2=C1C3C(=CC(=CC3=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 27752, + "name": "Compound_27752", + "mw": 347.2 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)CC#N", + "cid": 27753, + "name": "Compound_27753", + "mw": 145.2 + }, + { + "smiles": "CC1=C(C(=NS1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", + "cid": 27755, + "name": "Compound_27755", + "mw": 417.51 + }, + { + "smiles": "CC=C1CC2CC1C=C2", + "cid": 27756, + "name": "Compound_27756", + "mw": 120.19 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 27757, + "name": "Compound_27757", + "mw": 293.67 + }, + { + "smiles": "CCCCOCC(CCl)O", + "cid": 27759, + "name": "Compound_27759", + "mw": 166.65 + }, + { + "smiles": "CCCCN1C=NN=C1", + "cid": 27760, + "name": "Compound_27760", + "mw": 125.17 + }, + { + "smiles": "CCN(CC)C1=CC(=C(C=C1)NC(=O)C2=CC=CC=C2N)C", + "cid": 27761, + "name": "Compound_27761", + "mw": 297.4 + }, + { + "smiles": "CC[N+]1=CC2=C(C=C1)C(=CC=C2)OC(=O)C.[Br-]", + "cid": 27762, + "name": "Compound_27762", + "mw": 296.16 + }, + { + "smiles": "CC[NH+]1CCC2=C(C1)C=CC=C2OC(=O)C.[Br-]", + "cid": 27764, + "name": "Compound_27764", + "mw": 300.2 + }, + { + "smiles": "CCN1CCC2=C(C1)C=CC=C2OC(=O)C", + "cid": 27765, + "name": "Compound_27765", + "mw": 219.28 + }, + { + "smiles": "CCOC(=O)N(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 27766, + "name": "Compound_27766", + "mw": 335.45 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CBr)C=CC4=CC=CC=C42", 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"CCN(CC)C1=NC(=NC(=N1)N(C)C)N(C)C", + "cid": 27777, + "name": "Compound_27777", + "mw": 238.34 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)NCC)NCC", + "cid": 27778, + "name": "Compound_27778", + "mw": 210.28 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC2=C(CCCC2)C=C1.[Cl-]", + "cid": 27779, + "name": "Compound_27779", + "mw": 325.88 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1=CC2=C(CCCC2)C=C1", + "cid": 27780, + "name": "Compound_27780", + "mw": 289.42 + }, + { + "smiles": "CC(C)N1CCN(CC1)C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42", + "cid": 27781, + "name": "Compound_27781", + "mw": 332.45 + }, + { + "smiles": "C1CN=C(C2=CC=CC=C2N1)C3=CNC4=CC=CC=C43", + "cid": 27783, + "name": "Compound_27783", + "mw": 261.33 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)N)NC(C)C", + "cid": 27784, + "name": "Compound_27784", + "mw": 210.28 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)N)N", + "cid": 27785, + "name": "Compound_27785", + "mw": 168.2 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=[NH2+])N.[N+](=O)([O-])[O-]", + "cid": 27786, + "name": "Compound_27786", + "mw": 197.19 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=N)N", + "cid": 27787, + "name": "Compound_27787", + "mw": 134.18 + }, + { + "smiles": "CCCN=C(CC1=CC=CC=C1)N", + "cid": 27789, + "name": "Compound_27789", + "mw": 176.26 + }, + { + "smiles": "CC(=O)NC1C=CC(=O)O1", + "cid": 27790, + "name": "Compound_27790", + "mw": 141.13 + }, + { + "smiles": "COCC=CC1=CC=CC=C1", + "cid": 27791, + "name": "Compound_27791", + "mw": 148.2 + }, + { + "smiles": "CC(CN(C)C)C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 27792, + "name": "Compound_27792", + "mw": 344.89 + }, + { + "smiles": "CC(CN(C)C)C(=NC(=O)CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 27793, + "name": "Compound_27793", + "mw": 308.43 + }, + { + "smiles": "CCC(C)C1=C2C=CC(=CC2=NC3=C1C=CC(=C3)N(C)C)N(C)C", + "cid": 27794, + "name": "Compound_27794", + "mw": 321.47 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=CC3=N2)N(C)C)C4=CC=CC=C4", + "cid": 27795, + "name": "Compound_27795", + "mw": 341.46 + }, + { + "smiles": "CC(=O)N=C(C1=CC=CC=C1)C(C)(C)[NH+]2CCCCC2.[Cl-]", + "cid": 27796, + "name": "Compound_27796", + "mw": 308.85 + }, + { + "smiles": "CC(=O)N=C(C1=CC=CC=C1)C(C)(C)N2CCCCC2", + "cid": 27797, + "name": "Compound_27797", + "mw": 272.39 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1Cl)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", + "cid": 27798, + "name": "Compound_27798", + "mw": 405.37 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1Cl)C2=CC=CC=C2)N3CCCCC3", + "cid": 27799, + "name": "Compound_27799", + "mw": 368.91 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)[NH+]3CCCCC3.[Cl-]", + "cid": 27800, + "name": "Compound_27800", + "mw": 405.37 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)N3CCCCC3", + "cid": 27801, + "name": "Compound_27801", + "mw": 368.91 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=C(C=C1)Cl)C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]", + "cid": 27802, + "name": "Compound_27802", + "mw": 405.37 + }, + { + "smiles": "CC(C)(C(=NC(=O)C1=CC=C(C=C1)Cl)C2=CC=CC=C2)N3CCCCC3", + "cid": 27803, + "name": "Compound_27803", + "mw": 368.91 + }, + { + "smiles": "CC(=O)N=C(C1=CC=CC=C1)C2(CCCCC2)[NH+]3CCCCC3.[Cl-]", + "cid": 27804, + "name": "Compound_27804", + "mw": 348.92 + }, + { + "smiles": "CC(=O)N=C(C1=CC=CC=C1)C2(CCCCC2)N3CCCCC3", + "cid": 27805, + "name": "Compound_27805", + "mw": 312.46 + }, + { + "smiles": "CCN1CC2(C(CC(C34[C@H]1C(C(C23)OC)C5([C@H]([C@H](C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC(=O)C)OC)O)COC", + "cid": 27806, + "name": "Compound_27806", + "mw": 675.77 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=CS2)CC(=O)O", + "cid": 27808, + "name": "Compound_27808", + "mw": 208.24 + }, + { + "smiles": "CC1=CC(=C(C=C1)CO)C", + "cid": 27809, + "name": "Compound_27809", + "mw": 136.19 + }, + { + "smiles": "C1CCC2=C(C1)C=CC3=C2C=C4C(=C3)C=CC5=CC=CC=C54", + "cid": 27810, + "name": "Compound_27810", + "mw": 282.39 + }, + { + "smiles": "C1CCC2=C(C1)C=CC3=CC4=C(C=C23)C5=CC=CC=C5CC4", + "cid": 27811, + "name": "Compound_27811", + "mw": 284.4 + }, + { + "smiles": "CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O", + "cid": 27812, + "name": "Compound_27812", + "mw": 308.42 + }, + { + "smiles": "CCOC(=O)N1CC=CC2=CC=CC=C21", + "cid": 27813, + "name": "Compound_27813", + "mw": 203.24 + }, + { + "smiles": "C1=CC2=NON=C2C(=C1)[N+](=O)[O-]", + "cid": 27814, + "name": "Compound_27814", + "mw": 165.11 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=C(C3=NON=C23)[N+](=O)[O-]", + "cid": 27815, + "name": "Compound_27815", + "mw": 273.27 + }, + { + "smiles": "CC1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", + "cid": 27816, + "name": "Compound_27816", + "mw": 227.26 + }, + { + "smiles": "CC(=O)OCCC[N+](C)(C)C.[Cl-]", + "cid": 27818, + "name": "Compound_27818", + "mw": 195.69 + }, + { + "smiles": "CCCCC=CC#CCCCC", + "cid": 27820, + "name": "Compound_27820", + "mw": 164.29 + }, + { + "smiles": "C=CCN(CC=C)N=O", + "cid": 27821, + "name": "Compound_27821", + "mw": 126.16 + }, + { + "smiles": "CCCCCCCN(C)N=O", + "cid": 27822, + "name": "Compound_27822", + "mw": 158.25 + }, + { + "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=CC=C2)N=O", + "cid": 27823, + "name": "Compound_27823", + "mw": 240.27 + }, + { + "smiles": "CCN(C(C)C)N=O", + "cid": 27824, + "name": "Compound_27824", + "mw": 116.16 + }, + { + "smiles": "CCCCCN(CCCC)N=O", + "cid": 27825, + "name": "Compound_27825", + "mw": 172.27 + }, + { + "smiles": "CN1CCN(CC1)N=O", + "cid": 27826, + "name": "Compound_27826", + "mw": 129.16 + }, + { + "smiles": "CN(N=O)OC", + "cid": 27827, + "name": "Compound_27827", + "mw": 90.08 + }, + { + "smiles": "CN(C)N(C)N=O", + "cid": 27828, + "name": "Compound_27828", + "mw": 103.12 + }, + { + "smiles": "CN(CCCl)N=O", + "cid": 27829, + "name": "Compound_27829", + "mw": 122.56 + }, + { + "smiles": "C(C#N)N(CC#N)N=O", + "cid": 27830, + "name": "Compound_27830", + "mw": 124.1 + }, + { + "smiles": "COC1=NC=NC2=CC=CC=C21", + "cid": 27831, + "name": "Compound_27831", + "mw": 160.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(CO)O)O", + "cid": 27832, + "name": "Compound_27832", + "mw": 168.19 + }, + { + "smiles": "CCOC1C=CC2=CC=CC=C2N1C(=O)OCC", + "cid": 27833, + "name": "Compound_27833", + "mw": 247.29 + }, + { + "smiles": "C1CC2=C(C=C3C(=C2)C=CC4=CC=CC=C43)C5=CC=CC=C51", + "cid": 27836, + "name": "Compound_27836", + "mw": 280.37 + }, + { + "smiles": "CC1=CC(=C(C=C1)OCC(=O)O)C(=O)NC2=CC=CC(=C2)C(F)(F)F", + "cid": 27837, + "name": "Compound_27837", + "mw": 353.3 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)OCC(=O)O", + "cid": 27838, + "name": "Compound_27838", + "mw": 339.27 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)OCC(=O)O", + "cid": 27839, + "name": "Compound_27839", + "mw": 319.74 + }, + { + "smiles": "COC1=NC(=NC(=N1)N)OC", + "cid": 27840, + "name": "Compound_27840", + "mw": 156.15 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C=CC3=CC=NC=C3", + "cid": 27841, + "name": "Compound_27841", + "mw": 231.3 + }, + { + "smiles": "C1COCCN1CN2C3=C(C=CC(=C3)Cl)OC2=O", + "cid": 27842, + "name": "Compound_27842", + "mw": 268.7 + }, + { + "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])N)N", + "cid": 27843, + "name": "Compound_27843", + "mw": 152.12 + }, + { + "smiles": "CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C.Cl", + "cid": 27844, + "name": "Compound_27844", + "mw": 339.91 + }, + { + "smiles": "C1CC2CC1CC2CNN", + "cid": 27845, + "name": "Compound_27845", + "mw": 140.23 + }, + { + "smiles": "CCC[NH+](CCC)CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 27846, + "name": "Compound_27846", + "mw": 280.84 + }, + { + "smiles": "CCCC[NH+](CCCC)CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 27847, + "name": "Compound_27847", + "mw": 308.9 + }, + { + "smiles": "CCCCN(CCCC)CCC1=CNC2=CC=CC=C21", + "cid": 27848, + "name": "Compound_27848", + "mw": 272.44 + }, + { + "smiles": "CCCCCC(=O)N(C)N=O", + "cid": 27850, + "name": "Compound_27850", + "mw": 158.2 + }, + { + "smiles": "CCCCCCC(=O)N(C)N=O", + "cid": 27851, + "name": "Compound_27851", + "mw": 172.23 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N(C)N=O", + "cid": 27852, + "name": "Compound_27852", + "mw": 242.36 + }, + { + "smiles": "CCNCC1(CCCCC1)C2=CC=CC=C2", + "cid": 27853, + "name": "Compound_27853", + "mw": 217.36 + }, + { + "smiles": "C1C=NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", + "cid": 27855, + "name": "Compound_27855", + "mw": 254.72 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-].[Cl-]", + "cid": 27856, + "name": "Compound_27856", + "mw": 377.83 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]", + "cid": 27857, + "name": "Compound_27857", + "mw": 341.37 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)OC", + "cid": 27858, + "name": "Compound_27858", + "mw": 168.2 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC(=CC=C2)Cl", + "cid": 27859, + "name": "Compound_27859", + "mw": 247.68 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1C(=O)C3=CC=CC=C3)CC(=O)O", + "cid": 27860, + "name": "Compound_27860", + "mw": 293.32 + }, + { + "smiles": "CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", + "cid": 27861, + "name": "Compound_27861", + "mw": 385.85 + }, + { + "smiles": "CN1CC2CCCC(C1)[N+]2(C)CCOC3=CC(=CC=C3)OCC[N+]4(C5CCCC4CN(C5)C)C.[Br-].[Br-]", + "cid": 27862, + "name": "Compound_27862", + "mw": 632.53 + }, + { + "smiles": "CC1CCOC(C1)C=C(C)C", + "cid": 27866, + "name": "Compound_27866", + "mw": 154.25 + }, + { + "smiles": "CC1CCC(C(C1)OC(=O)C)C(C)C", + "cid": 27867, + "name": "Compound_27867", + "mw": 198.31 + }, + { + "smiles": "CCC(C)C(=O)OC1CC(CCC1C(C)C)C", + "cid": 27868, + "name": "Compound_27868", + "mw": 240.39 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)C(=O)C", + "cid": 27869, + "name": "Compound_27869", + "mw": 207.27 + }, + { + "smiles": "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]", + "cid": 27870, + "name": "Compound_27870", + "mw": 388.97 + }, + { + "smiles": "CN(C)C(=S)Cl", + "cid": 27871, + "name": "Compound_27871", + "mw": 123.61 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+]", + "cid": 27872, + "name": "Compound_27872", + "mw": 879.86 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O", + "cid": 27873, + "name": "Compound_27873", + "mw": 835.89 + }, + { + "smiles": "CCC(CC)(CC)C(=O)C(C)(C)C(C)(C)C", + "cid": 27874, + "name": "Compound_27874", + "mw": 226.4 + }, + { + "smiles": "CC1=NOC(=O)C1=CC2=CC=CC=C2", + "cid": 27875, + "name": "Compound_27875", + "mw": 187.2 + }, + { + "smiles": "CC(=O)OCC1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 27876, + "name": "Compound_27876", + "mw": 250.3 + }, + { + "smiles": "CC(CCC(=O)O)C1=CC=CC=C1", + "cid": 27877, + "name": "Compound_27877", + "mw": 178.23 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C(=O)CC2", + "cid": 27878, + "name": "Compound_27878", + "mw": 160.22 + }, + { + "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]", + "cid": 27880, + "name": "Compound_27880", + "mw": 243.96 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.[Al+3]", + "cid": 27881, + "name": "Compound_27881", + "mw": 867.66 + }, + { + "smiles": "CC1=C(C=C(C=C1)N)OC", + "cid": 27882, + "name": "Compound_27882", + "mw": 137.18 + }, + { + "smiles": "CC1SCCCS1=O", + "cid": 27883, + "name": "Compound_27883", + "mw": 150.27 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O", + "cid": 27886, + "name": "Compound_27886", + "mw": 634.81 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)CO)O", + "cid": 27887, + "name": "Compound_27887", + "mw": 568.66 + }, + { + "smiles": "CCOC=COCC", + "cid": 27889, + "name": "Compound_27889", + "mw": 116.16 + }, + { + "smiles": "C1CSCS(=O)C1", + "cid": 27890, + "name": "Compound_27890", + "mw": 136.24 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 27891, + "name": "Compound_27891", + "mw": 328.88 + }, + { + "smiles": "CCCCCC(C=C)OC(=O)CCC", + "cid": 27892, + "name": "Compound_27892", + "mw": 198.31 + }, + { + "smiles": "CCC1CC(=O)OC1", + "cid": 27893, + "name": "Compound_27893", + "mw": 114.14 + }, + { + "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 27894, + "name": "Compound_27894", + "mw": 411.95 + }, + { + "smiles": "CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 27895, + "name": "Compound_27895", + "mw": 375.49 + }, + { + "smiles": "C(=CC(=O)O)C(Cl)Cl", + "cid": 27896, + "name": "Compound_27896", + "mw": 154.98 + }, + { + "smiles": "CCCCCC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 27897, + "name": "Compound_27897", + "mw": 295.59 + }, + { + "smiles": "CC[Hg+].C1=CC2=C(C=C1C(=O)[O-])N=C(O2)[S-].[Na+]", + "cid": 27898, + "name": "Compound_27898", + "mw": 445.83 + }, + { + "smiles": "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 27900, + "name": "Compound_27900", + "mw": 436.53 + }, + { + "smiles": "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3", + "cid": 27901, + "name": "Compound_27901", + "mw": 286.44 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCO", + "cid": 27902, + "name": "Compound_27902", + "mw": 327.55 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Nd+3]", + "cid": 27903, + "name": "Compound_27903", + "mw": 510.55 + }, + { + "smiles": "CCCCCCCOCC=C", + "cid": 27904, + "name": "Compound_27904", + "mw": 156.27 + }, + { + "smiles": "C=COC(=O)C1CCCC1", + "cid": 27905, + "name": "Compound_27905", + "mw": 140.18 + }, + { + "smiles": "CC(C)CC(=O)C=C(C)C", + "cid": 27906, + "name": "Compound_27906", + "mw": 140.23 + }, + { + "smiles": "C1CCC(CC1)N(C2CCCCC2)C(=S)S", + "cid": 27908, + "name": "Compound_27908", + "mw": 257.47 + }, + { + "smiles": "CC(C=C)C#N", + "cid": 27909, + "name": "Compound_27909", + "mw": 81.12 + }, + { + "smiles": "CC(C)[NH2+]NCCC1=CC=CC=C1.[Cl-]", + "cid": 27910, + "name": "Compound_27910", + "mw": 214.74 + }, + { + "smiles": "CC(C)NNCCC1=CC=CC=C1", + "cid": 27911, + "name": "Compound_27911", + "mw": 178.28 + }, + { + "smiles": "C1=CC(=CC=C1CC#N)Br", + "cid": 27914, + "name": "Compound_27914", + "mw": 196.05 + }, + { + "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)O)O", + "cid": 27915, + "name": "Compound_27915", + "mw": 183.16 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCCC[NH3+].[Cl-]", + "cid": 27916, + "name": "Compound_27916", + "mw": 254.76 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCCCN", + "cid": 27917, + "name": "Compound_27917", + "mw": 218.3 + }, + { + "smiles": "C1=CC=C(C=C1)P(=O)(CC(=O)NN)C2=CC=CC=C2", + "cid": 27918, + "name": "Compound_27918", + "mw": 274.26 + }, + { + "smiles": "C1CC(N(C1)N=O)C2=CN=CC=C2", + "cid": 27919, + "name": "Compound_27919", + "mw": 177.21 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3)OC)OC.[Br-]", + "cid": 27920, + "name": "Compound_27920", + "mw": 378.31 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3)OC)OC", + "cid": 27921, + "name": "Compound_27921", + "mw": 297.4 + }, + { + "smiles": "C1C=CCC2C1C2", + "cid": 27923, + "name": "Compound_27923", + "mw": 94.16 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C", + "cid": 27924, + "name": "Compound_27924", + "mw": 616.84 + }, + { + "smiles": "CCC(CC)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 27925, + "name": "Compound_27925", + "mw": 271.83 + }, + { + "smiles": "CCC(CC)CNC(C)C(C1=CC=CC=C1)O", + "cid": 27926, + "name": "Compound_27926", + "mw": 235.37 + }, + { + "smiles": "CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[Br-]", + "cid": 27927, + "name": "Compound_27927", + "mw": 433.43 + }, + { + "smiles": "CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", + "cid": 27929, + "name": "Compound_27929", + "mw": 449.63 + }, + { + "smiles": "C1=CC2=CC3=C4C(=C2N=C1)C=CC5=C4C(=C6C(=C5)C=CC=N6)C=C3", + "cid": 27930, + "name": "Compound_27930", + "mw": 304.35 + }, + { + "smiles": "C1=CC2=CC3=C4C(=C2N=C1)C=CC5=C6C(=CC(=C54)C=C3)C=CC=N6", + "cid": 27931, + "name": "Compound_27931", + "mw": 304.35 + }, + { + "smiles": "CC=NN(C)C=O", + "cid": 27932, + "name": "Compound_27932", + "mw": 100.12 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C[NH2+]2)CCC3=CC=NC=C3.[Cl-]", + "cid": 27933, + "name": "Compound_27933", + "mw": 258.75 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3", + "cid": 27934, + "name": "Compound_27934", + "mw": 222.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C[NH+]2CCC3=CC=NC=C3.[Cl-]", + "cid": 27935, + "name": "Compound_27935", + "mw": 258.75 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CN2CCC3=CC=NC=C3", + "cid": 27936, + "name": "Compound_27936", + "mw": 222.29 + }, + { + "smiles": "CC(CN1CCCCC1)N(C2=CC=CC=N2)C(=O)C", + "cid": 27937, + "name": "Compound_27937", + "mw": 261.37 + }, + { + "smiles": "CC1CCCC(C1)C(C)C", + "cid": 27938, + "name": "Compound_27938", + "mw": 140.27 + }, + { + "smiles": "CCN1C2=CC=CC=C2N=N1", + "cid": 27939, + "name": "Compound_27939", + "mw": 147.18 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3=CC=CC=C3S2", + "cid": 27940, + "name": "Compound_27940", + "mw": 198.29 + }, + { + "smiles": "CCC(C)(C)C1CCC(=O)CC1", + "cid": 27941, + "name": "Compound_27941", + "mw": 168.28 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])Cl", + "cid": 27942, + "name": "Compound_27942", + "mw": 200.58 + }, + { + "smiles": "C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@@H]2CC6=C4C(=C(C=C6)O)O5)O", + "cid": 27943, + "name": "Compound_27943", + "mw": 341.41 + }, + { + "smiles": "C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl", + "cid": 27944, + "name": "Compound_27944", + "mw": 240.76 + }, + { + "smiles": "C1CCN(C1)N", + "cid": 27946, + "name": "Compound_27946", + "mw": 86.14 + }, + { + "smiles": "CN1CCCN(C1=S)C", + "cid": 27947, + "name": "Compound_27947", + "mw": 144.24 + }, + { + "smiles": "CN1CCCCN(C1=S)C", + "cid": 27948, + "name": "Compound_27948", + "mw": 158.27 + }, + { + "smiles": "CN1CCCCN(C1=O)C", + "cid": 27949, + "name": "Compound_27949", + "mw": 142.2 + }, + { + "smiles": "CC(CN[NH3+])C1=CC=CC=C1.OP(=O)(O)[O-]", + "cid": 27950, + "name": "Compound_27950", + "mw": 248.22 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NN", + "cid": 27951, + "name": "Compound_27951", + "mw": 194.23 + }, + { + "smiles": "CNNCCCC1=CC=CC=C1.OS(=O)(=O)O", + "cid": 27952, + "name": "Compound_27952", + "mw": 262.33 + }, + { + "smiles": "CNNCCCC1=CC=CC=C1", + "cid": 27953, + "name": "Compound_27953", + "mw": 164.25 + }, + { + "smiles": "CC1=CC=CC=C1CC(C)N[NH3+].[Cl-]", + "cid": 27954, + "name": "Compound_27954", + "mw": 200.71 + }, + { + "smiles": "CC1=CC=CC=C1CC(C)NN", + "cid": 27955, + "name": "Compound_27955", + "mw": 164.25 + }, + { + "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)NN", + "cid": 27956, + "name": "Compound_27956", + "mw": 240.3 + }, + { + "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)N[NH3+].[Cl-]", + "cid": 27957, + "name": "Compound_27957", + "mw": 276.76 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)CC(C)NN", + "cid": 27958, + "name": "Compound_27958", + "mw": 192.31 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl", + "cid": 27959, + "name": "Compound_27959", + "mw": 223.1 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl", + "cid": 27960, + "name": "Compound_27960", + "mw": 257.55 + }, + { + "smiles": "CC(=CCC1=CC=CC=C1)Cl", + "cid": 27961, + "name": "Compound_27961", + "mw": 166.65 + }, + { + "smiles": "C1C=CCC23C1(CC=CC2)C(=O)NC3=O", + "cid": 27962, + "name": "Compound_27962", + "mw": 203.24 + }, + { + "smiles": "CN(C)CCCC1=CCC23CC=CCC2(C1)C(=O)NC3=O", + "cid": 27963, + "name": "Compound_27963", + "mw": 288.39 + }, + { + "smiles": "C1COCCN1C(=O)C=CC2=CC=CC=C2", + "cid": 27964, + "name": "Compound_27964", + "mw": 217.27 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)OC", + "cid": 27965, + "name": "Compound_27965", + "mw": 204.27 + }, + { + "smiles": "CC(C)(C1CCCCCCC1)O", + "cid": 27966, + "name": "Compound_27966", + "mw": 170.3 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)CCl", + "cid": 27967, + "name": "Compound_27967", + "mw": 183.64 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1CCCSC", + "cid": 27968, + "name": "Compound_27968", + "mw": 239.34 + }, + { + "smiles": "CN(C)O.Cl", + "cid": 27969, + "name": "Compound_27969", + "mw": 97.55 + }, + { + "smiles": "CN(C)O", + "cid": 27970, + "name": "Compound_27970", + "mw": 61.08 + }, + { + "smiles": "CC(=CC=CC(=O)C)C", + "cid": 27971, + "name": "Compound_27971", + "mw": 124.18 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC.Cl", + "cid": 27972, + "name": "Compound_27972", + "mw": 349.86 + }, + { + "smiles": "C1(C(O1)(Cl)Cl)(Cl)Cl", + "cid": 27973, + "name": "Compound_27973", + "mw": 181.83 + }, + { + "smiles": "CN(C)CCO[Si](C)(C)C", + "cid": 27974, + "name": "Compound_27974", + "mw": 161.32 + }, + { + "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C", + "cid": 27975, + "name": "Compound_27975", + "mw": 237.25 + }, + { + "smiles": "C1C[NH2+]C(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O.[Br-]", + "cid": 27976, + "name": "Compound_27976", + "mw": 368.23 + }, + { + "smiles": "CC1=C(C=CC2=C1C=CC(=C2)Br)O", + "cid": 27977, + "name": "Compound_27977", + "mw": 237.1 + }, + { + "smiles": "CC(=CC(=O)N1CCCCCC1)C", + "cid": 27978, + "name": "Compound_27978", + "mw": 181.28 + }, + { + "smiles": "CC(C)COCNC(=O)C=C", + "cid": 27979, + "name": "Compound_27979", + "mw": 157.21 + }, + { + "smiles": "C1=CC(=CC(=C1)SC#N)C(=O)O", + "cid": 27980, + "name": "Compound_27980", + "mw": 179.2 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)SC#N", + "cid": 27981, + "name": "Compound_27981", + "mw": 179.2 + }, + { + "smiles": "C(CCl)P(=O)(O)O", + "cid": 27982, + "name": "Compound_27982", + "mw": 144.49 + }, + { + "smiles": "C[N+](C)(C)CC(=O)N.[Cl-]", + "cid": 27986, + "name": "Compound_27986", + "mw": 152.62 + }, + { + "smiles": "C[N+](C)(C)CCC(=O)OC.[O-]Cl(=O)(=O)=O", + "cid": 27988, + "name": "Compound_27988", + "mw": 245.66 + }, + { + "smiles": "CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C", + "cid": 27990, + "name": "Compound_27990", + "mw": 535.81 + }, + { + "smiles": "C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N", + "cid": 27991, + "name": "Compound_27991", + "mw": 1069.24 + }, + { + "smiles": "CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O", + "cid": 27993, + "name": "Compound_27993", + "mw": 348.42 + }, + { + "smiles": "CN1C=C(N=C1Br)[N+](=O)[O-]", + "cid": 27994, + "name": "Compound_27994", + "mw": 206.0 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)OC", + "cid": 27995, + "name": "Compound_27995", + "mw": 253.3 + }, + { + "smiles": "CC(=O)C(C)(C)C1=CC=C(C=C1)Cl", + "cid": 27998, + "name": "Compound_27998", + "mw": 196.68 + }, + { + "smiles": "CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C", + "cid": 27999, + "name": "Compound_27999", + "mw": 235.24 + }, + { + "smiles": "CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].[Ca+2]", + "cid": 28000, + "name": "Compound_28000", + "mw": 298.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=C2C(=O)O)O)O", + "cid": 28002, + "name": "Compound_28002", + "mw": 204.18 + }, + { + "smiles": "CC(C)N(CCOC(=O)C(=C)C)C(C)C", + "cid": 28003, + "name": "Compound_28003", + "mw": 213.32 + }, + { + "smiles": "C[NH+](CC=C=C)CC1=CC=CC=C1.[Cl-]", + "cid": 28004, + "name": "Compound_28004", + "mw": 209.72 + }, + { + "smiles": "CN(CC=C=C)CC1=CC=CC=C1", + "cid": 28005, + "name": "Compound_28005", + "mw": 173.26 + }, + { + "smiles": "C[NH+](CC=C=C)CC1=CC=CC=C1Cl.[Cl-]", + "cid": 28006, + "name": "Compound_28006", + "mw": 244.17 + }, + { + "smiles": "CN(CC=C=C)CC1=CC=CC=C1Cl", + "cid": 28007, + "name": "Compound_28007", + "mw": 207.7 + }, + { + "smiles": "CC1(C2=CC=CC=C2C3=C(C=C(C=C3O1)O)O)C", + "cid": 28008, + "name": "Compound_28008", + "mw": 242.27 + }, + { + "smiles": "CC1(C2=C(CCCC2)C3=C(O1)C=C(C=C3)O)C", + "cid": 28009, + "name": "Compound_28009", + "mw": 230.31 + }, + { + "smiles": "CC1(C2=C(CCCC2)C3=C(C=C(C=C3O1)O)O)C", + "cid": 28010, + "name": "Compound_28010", + "mw": 246.31 + }, + { + "smiles": "CC1(C2=C(CCCC2)C3=CC(=C(C=C3O1)O)Cl)C", + "cid": 28011, + "name": "Compound_28011", + "mw": 264.75 + }, + { + "smiles": "CCCCCCC1=CC2=C(C=C1O)OC(C3=C2CCCC3)(C)C", + "cid": 28012, + "name": "Compound_28012", + "mw": 314.47 + }, + { + "smiles": "CC(=O)SCC[Si](OC)(OC)OC", + "cid": 28013, + "name": "Compound_28013", + "mw": 224.35 + }, + { + "smiles": "C1C(=CC(=O)O1)CC2=CC=CC=C2", + "cid": 28014, + "name": "Compound_28014", + "mw": 174.2 + }, + { + "smiles": "CCCCC=CCCCCCCCCOC(=O)C", + "cid": 28016, + "name": "Compound_28016", + "mw": 254.41 + }, + { + "smiles": "CC(C)CC1=CC=CC2=CC=CC=C21", + "cid": 28017, + "name": "Compound_28017", + "mw": 184.28 + }, + { + "smiles": "CC1=CC=CC=C1NCC#N", + "cid": 28018, + "name": "Compound_28018", + "mw": 146.19 + }, + { + "smiles": "CCCC(C)C(C)(C)C", + "cid": 28021, + "name": "Compound_28021", + "mw": 128.26 + }, + { + "smiles": "CCC(C)CC(C)(C)C", + "cid": 28022, + "name": "Compound_28022", + "mw": 128.26 + }, + { + "smiles": "CCCC(C)(C)C(C)C", + "cid": 28023, + "name": "Compound_28023", + "mw": 128.26 + }, + { + "smiles": "CCC(C)(C)CC(C)C", + "cid": 28024, + "name": "Compound_28024", + "mw": 128.26 + }, + { + "smiles": "CCC(C)C(C)(C)CC", + "cid": 28025, + "name": "Compound_28025", + "mw": 128.26 + }, + { + "smiles": "CCC(CC)C(C)(C)C", + "cid": 28026, + "name": "Compound_28026", + "mw": 128.26 + }, + { + "smiles": "CCC(C)(CC)C(C)C", + "cid": 28027, + "name": "Compound_28027", + "mw": 128.26 + }, + { + "smiles": "CC(C)C(C)(C)C(C)C", + "cid": 28028, + "name": "Compound_28028", + "mw": 128.26 + }, + { + "smiles": "CC(C)C(C)CC(C)(C)C", + "cid": 28029, + "name": "Compound_28029", + "mw": 142.29 + }, + { + "smiles": "CCC1(CCCC1)C", + "cid": 28030, + "name": "Compound_28030", + "mw": 112.22 + }, + { + "smiles": "C#CCOC(=O)N", + "cid": 28031, + "name": "Compound_28031", + "mw": 99.09 + }, + { + "smiles": "C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 28032, + "name": "Compound_28032", + "mw": 229.19 + }, + { + "smiles": "CCOC(=O)NP(NC(=O)NOC)NC(=O)OCC", + "cid": 28033, + "name": "Compound_28033", + "mw": 296.22 + }, + { + "smiles": "CC1=CC2=CC=CC3=C2C4=C1C5=CC=CC=C5C=C4C=C3", + "cid": 28035, + "name": "Compound_28035", + "mw": 266.34 + }, + { + "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C1)C=C5", + "cid": 28036, + "name": "Compound_28036", + "mw": 266.34 + }, + { + "smiles": "CC1=CC2=C3C(=C1)C=CC4=C3C(=CC5=CC=CC=C45)C=C2", + "cid": 28037, + "name": "Compound_28037", + "mw": 266.34 + }, + { + "smiles": "CC1=CC2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4", + "cid": 28038, + "name": "Compound_28038", + "mw": 266.34 + }, + { + "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C1)C(=C5)C", + "cid": 28039, + "name": "Compound_28039", + "mw": 280.37 + }, + { + "smiles": "CC1=CC2=C3C(=C1C)C=CC4=C3C(=CC5=CC=CC=C45)C=C2", + "cid": 28040, + "name": "Compound_28040", + "mw": 280.37 + }, + { + "smiles": "CC1=CC(=C2C=CC3=C4C2=C1C=CC4=CC5=CC=CC=C35)C", + "cid": 28041, + "name": "Compound_28041", + "mw": 280.37 + }, + { + "smiles": "CC1=CC2=C3C(=C1C)C=CC4=CC5=CC=CC=C5C(=C43)C=C2", + "cid": 28042, + "name": "Compound_28042", + "mw": 280.37 + }, + { + "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C(=CC4=CC5=CC=CC=C35)C", + "cid": 28043, + "name": "Compound_28043", + "mw": 280.37 + }, + { + "smiles": "CC1=C(C2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4)C", + "cid": 28044, + "name": "Compound_28044", + "mw": 280.37 + }, + { + "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=C(C5=CC=CC=C35)C", + "cid": 28045, + "name": "Compound_28045", + "mw": 280.37 + }, + { + "smiles": "CC1=C2C=CC3=C(C4=CC=CC=C4C5=C3C2=C(C=C1)C=C5)C", + "cid": 28046, + "name": "Compound_28046", + "mw": 280.37 + }, + { + "smiles": "CC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C5=CC=CC=C35)C)C", + "cid": 28047, + "name": "Compound_28047", + "mw": 294.4 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)OC", + "cid": 28048, + "name": "Compound_28048", + "mw": 172.61 + }, + { + "smiles": "COC1=CC(=C(C(=C1OC)Cl)Cl)Cl", + "cid": 28049, + "name": "Compound_28049", + "mw": 241.5 + }, + { + "smiles": "COC1=C(C=CC(=C1)Cl)O", + "cid": 28050, + "name": "Compound_28050", + "mw": 158.58 + }, + { + "smiles": "COC1=C(C(=CC(=C1)Cl)Cl)O", + "cid": 28051, + "name": "Compound_28051", + "mw": 193.03 + }, + { + "smiles": "CN(C)CCOC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", + "cid": 28052, + "name": "Compound_28052", + "mw": 307.18 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", + "cid": 28053, + "name": "Compound_28053", + "mw": 335.23 + }, + { + "smiles": "COC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", + "cid": 28054, + "name": "Compound_28054", + "mw": 347.24 + }, + { + "smiles": "CCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", + "cid": 28055, + "name": "Compound_28055", + "mw": 321.2 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)OCC)Cl", + "cid": 28056, + "name": "Compound_28056", + "mw": 349.26 + }, + { + "smiles": "CCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", + "cid": 28057, + "name": "Compound_28057", + "mw": 361.27 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(C)C)Cl", + "cid": 28058, + "name": "Compound_28058", + "mw": 335.23 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN(CC)CC)Cl", + "cid": 28059, + "name": "Compound_28059", + "mw": 363.29 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)Cl)NC(=O)OCCN2CCCCC2)Cl", + "cid": 28060, + "name": "Compound_28060", + "mw": 375.3 + }, + { + "smiles": "CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]", + "cid": 28061, + "name": "Compound_28061", + "mw": 219.63 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+]2CCOCC2.[Cl-]", + "cid": 28062, + "name": "Compound_28062", + "mw": 331.87 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN2CCOCC2", + "cid": 28063, + "name": "Compound_28063", + "mw": 295.4 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 28064, + "name": "Compound_28064", + "mw": 329.89 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN2CCCCC2", + "cid": 28065, + "name": "Compound_28065", + "mw": 293.43 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCC[NH+](C)C.[Cl-]", + "cid": 28066, + "name": "Compound_28066", + "mw": 289.83 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=S)OCCN(C)C", + "cid": 28067, + "name": "Compound_28067", + "mw": 253.37 + }, + { + "smiles": "C1CCCC(CCC1)CCCO", + "cid": 28068, + "name": "Compound_28068", + "mw": 170.3 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl", + "cid": 28069, + "name": "Compound_28069", + "mw": 409.35 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 28070, + "name": "Compound_28070", + "mw": 336.43 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28071, + "name": "Compound_28071", + "mw": 400.48 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl", + "cid": 28072, + "name": "Compound_28072", + "mw": 503.47 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC(=C(C(=C3)OC)OC)OC)O", + "cid": 28073, + "name": "Compound_28073", + "mw": 430.55 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC=CC=[NH+]3.[Cl-].[Cl-]", + "cid": 28074, + "name": "Compound_28074", + "mw": 472.41 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)CO)CO)CO.Cl.Cl", + "cid": 28076, + "name": "Compound_28076", + "mw": 513.51 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)CO)CO)CO", + "cid": 28077, + "name": "Compound_28077", + "mw": 440.58 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=N3.Cl.Cl", + "cid": 28078, + "name": "Compound_28078", + "mw": 444.36 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=N3", + "cid": 28079, + "name": "Compound_28079", + "mw": 371.44 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 28080, + "name": "Compound_28080", + "mw": 382.38 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=CC=C2", + "cid": 28081, + "name": "Compound_28081", + "mw": 345.91 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCCl)CC2=CC=C(C=C2)Br.[Cl-]", + "cid": 28082, + "name": "Compound_28082", + "mw": 461.27 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=C(C=C2)Br", + "cid": 28083, + "name": "Compound_28083", + "mw": 424.81 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC[NH+](CCI)CC2=CC=CC=C2.[I-]", + "cid": 28084, + "name": "Compound_28084", + "mw": 565.28 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCCN(CCI)CC2=CC=CC=C2", + "cid": 28085, + "name": "Compound_28085", + "mw": 437.37 + }, + { + "smiles": "CCCC(=O)NCC#CC[NH+](CC)CC.[Cl-]", + "cid": 28086, + "name": "Compound_28086", + "mw": 246.78 + }, + { + "smiles": "CCCC(=O)NCC#CCN(CC)CC", + "cid": 28087, + "name": "Compound_28087", + "mw": 210.32 + }, + { + "smiles": "CCCC(=O)NCC#CC[NH+]1CCCCC1.C(=O)(C(=O)[O-])O", + "cid": 28088, + "name": "Compound_28088", + "mw": 312.37 + }, + { + "smiles": "CCCC(=O)NCC#CCN1CCCCC1", + "cid": 28089, + "name": "Compound_28089", + "mw": 222.33 + }, + { + "smiles": "CC(C1CCCCC1)(C2CC34CCC2(C5C36CCN(C4CC7C6C(O5)C(CC7)O)C)OC)O", + "cid": 28090, + "name": "Compound_28090", + "mw": 459.67 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OS(=O)(=O)O", + "cid": 28091, + "name": "Compound_28091", + "mw": 319.34 + }, + { + "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 28092, + "name": "Compound_28092", + "mw": 273.8 + }, + { + "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCCN(C)C", + "cid": 28093, + "name": "Compound_28093", + "mw": 237.34 + }, + { + "smiles": "C1CN=C([NH2+]1)CC2=C(C=CC(=C2)F)N.[Cl-]", + "cid": 28096, + "name": "Compound_28096", + "mw": 229.69 + }, + { + "smiles": "C1CN=C(N1)CC2=C(C=CC(=C2)F)N", + "cid": 28097, + "name": "Compound_28097", + "mw": 193.22 + }, + { + "smiles": "C1CN=C([NH2+]1)CC2=C(C(=CC=C2)N)Cl.[Cl-]", + "cid": 28098, + "name": "Compound_28098", + "mw": 246.14 + }, + { + "smiles": "C1CN=C(N1)CC2=C(C(=CC=C2)N)Cl", + "cid": 28099, + "name": "Compound_28099", + "mw": 209.68 + }, + { + "smiles": "CCOC1C2=CC=CC=C2C(=O)O1", + "cid": 28100, + "name": "Compound_28100", + "mw": 178.19 + }, + { + "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C)C(C)C)CCCl.[Cl-]", + "cid": 28101, + "name": "Compound_28101", + "mw": 378.34 + }, + { + "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C)C(C)C)CCCl", + "cid": 28102, + "name": "Compound_28102", + "mw": 341.88 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NN=C(N)N=C(N)N", + "cid": 28103, + "name": "Compound_28103", + "mw": 221.22 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCl", + "cid": 28104, + "name": "Compound_28104", + "mw": 245.62 + }, + { + "smiles": "C[N+]1(CC2=CC=CC=C2C1)C3=CC=CC=C3.[I-]", + "cid": 28105, + "name": "Compound_28105", + "mw": 337.2 + }, + { + "smiles": "C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O", + "cid": 28107, + "name": "Compound_28107", + "mw": 828.01 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)C2=CC=CC=C2", + "cid": 28108, + "name": "Compound_28108", + "mw": 312.37 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)C[N+](C)(C)C.[Br-].[Br-]", + "cid": 28109, + "name": "Compound_28109", + "mw": 382.18 + }, + { + "smiles": "CN(C)C=C(C#N)C#N", + "cid": 28111, + "name": "Compound_28111", + "mw": 121.14 + }, + { + "smiles": "CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", + "cid": 28113, + "name": "Compound_28113", + "mw": 315.41 + }, + { + "smiles": "C1=CC(=C(N=C1)N)O", + "cid": 28114, + "name": "Compound_28114", + "mw": 110.12 + }, + { + "smiles": "C1=CNC(=O)C(=C1)O", + "cid": 28115, + "name": "Compound_28115", + "mw": 111.1 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NCC=C)OC", + "cid": 28119, + "name": "Compound_28119", + "mw": 247.29 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(CS2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", + "cid": 28120, + "name": "Compound_28120", + "mw": 498.09 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(CS2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCCN5CCCC5)O", + "cid": 28121, + "name": "Compound_28121", + "mw": 461.63 + }, + { + "smiles": "[BH4-].C[N+](C)(C)C", + "cid": 28122, + "name": "Compound_28122", + "mw": 88.99 + }, + { + "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2", + "cid": 28124, + "name": "Compound_28124", + "mw": 454.56 + }, + { + "smiles": "CN(CC1=CC=CC=C1O)C2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)OC", + "cid": 28126, + "name": "Compound_28126", + "mw": 477.56 + }, + { + "smiles": "CCCCC(CCCCCCCCC(=O)O)O", + "cid": 28128, + "name": "Compound_28128", + "mw": 244.37 + }, + { + "smiles": "CC(C)[NH2+]CC(=O)C1=CC(=C(C=C1)O)O.[Cl-]", + "cid": 28129, + "name": "Compound_28129", + "mw": 245.71 + }, + { + "smiles": "C1CCN(C1)CC(=O)C2=CC(=C(C=C2)O)O", + "cid": 28130, + "name": "Compound_28130", + "mw": 221.26 + }, + { + "smiles": "C[NH+](C)CC(=O)C1=CC(=C(C=C1)O)O.[Cl-]", + "cid": 28131, + "name": "Compound_28131", + "mw": 231.68 + }, + { + "smiles": "CN(C)CC(=O)C1=CC(=C(C=C1)O)O", + "cid": 28132, + "name": "Compound_28132", + "mw": 195.22 + }, + { + "smiles": "C1=CC=C(C=C1)CCNN.Cl.Cl", + "cid": 28134, + "name": "Compound_28134", + "mw": 209.12 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCO", + "cid": 28135, + "name": "Compound_28135", + "mw": 378.39 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)NC", + "cid": 28136, + "name": "Compound_28136", + "mw": 348.36 + }, + { + "smiles": "CCCCC(=O)N1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC", + "cid": 28137, + "name": "Compound_28137", + "mw": 418.45 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"COC1=CC=CC=C1OCC(COC(=O)NN)O", + "cid": 28149, + "name": "Compound_28149", + "mw": 256.26 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)NN)O", + "cid": 28150, + "name": "Compound_28150", + "mw": 240.26 + }, + { + "smiles": "CCCCCCOC(=O)C(=CC)C", + "cid": 28151, + "name": "Compound_28151", + "mw": 184.28 + }, + { + "smiles": "CN1CCN(CC1)C2(CC3=CC=CC=C3SC4=CC=CC=C42)O", + "cid": 28156, + "name": "Compound_28156", + "mw": 326.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3S2)O)[NH3+].[Cl-]", + "cid": 28157, + "name": "Compound_28157", + "mw": 279.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3S2)O)N", + "cid": 28158, + "name": "Compound_28158", + "mw": 243.33 + }, + { + "smiles": "CC1=CC(=CC(=C1N)C)[N+](=O)[O-]", + "cid": 28159, + "name": "Compound_28159", + "mw": 166.18 + }, + { + "smiles": "CNC1=NC2=CC=CC=C2S1", + "cid": 28160, + "name": "Compound_28160", + "mw": 164.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC(=O)NNC(=O)C2=CC=CC=C2", + "cid": 28161, + "name": "Compound_28161", + "mw": 283.29 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=CC=C5Cl)N", + "cid": 28162, + "name": "Compound_28162", + "mw": 472.89 + }, + { + "smiles": "CN1CCN(CC1)C2C3=CC=CC=C3SC4=CC=CC=C4C2=O", + "cid": 28164, + "name": "Compound_28164", + "mw": 324.45 + }, + { + "smiles": "CCC(=O)C(C)CP(=O)(OCC)OCC", + "cid": 28165, + "name": "Compound_28165", + "mw": 236.25 + }, + { + "smiles": "CN1CC2CCC3C2C31", + "cid": 28166, + "name": "Compound_28166", + "mw": 123.2 + }, + { + "smiles": "C1(C(O1)(Cl)Cl)Cl", + "cid": 28167, + "name": "Compound_28167", + "mw": 147.39 + }, + { + "smiles": "C1=CC=C(C(=C1)CCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]", + "cid": 28168, + "name": "Compound_28168", + "mw": 272.26 + }, + { + "smiles": "CCC=CCCCCCCCCOC(=O)C", + "cid": 28169, + "name": "Compound_28169", + "mw": 226.36 + }, + { + "smiles": "CCC(C)(C)C1=[NH+]C(=CC2=CC3=C(C=C21)OCO3)C.[Cl-]", + "cid": 28170, + "name": "Compound_28170", + "mw": 293.79 + }, + { + "smiles": "CCC(C)(C)C1=NC(=CC2=CC3=C(C=C21)OCO3)C", + "cid": 28171, + "name": "Compound_28171", + "mw": 257.33 + }, + { + "smiles": "CCCCC(C)(C)C1=[NH+]C=CC2=CC3=C(C=C21)OCO3.[Cl-]", + "cid": 28172, + "name": "Compound_28172", + "mw": 307.82 + }, + { + "smiles": "CCCCC(C)(C)C1=NC=CC2=CC3=C(C=C21)OCO3", + "cid": 28173, + "name": "Compound_28173", + "mw": 271.36 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)CC4(CCCCC4)C)OCO3.[Cl-]", + "cid": 28174, + "name": "Compound_28174", + "mw": 333.86 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4(CCCCC4)C)OCO3", + "cid": 28175, + "name": "Compound_28175", + "mw": 297.4 + }, + { + "smiles": "C1=NNC(=N1)NC(C(Cl)(Cl)Cl)O", + "cid": 28176, + "name": "Compound_28176", + "mw": 231.47 + }, + { + "smiles": "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COC(=O)CCC)OP(=O)(O4)O", + "cid": 28178, + "name": "Compound_28178", + "mw": 469.39 + }, + { + "smiles": "C[N+](C)(C)CCCCCC[N+](C)(C)C.O.O.[Cl-].[Cl-]", + "cid": 28180, + "name": "Compound_28180", + "mw": 309.32 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)C=NN2CCCCCC2", + "cid": 28181, + "name": "Compound_28181", + "mw": 273.42 + }, + { + "smiles": "C1CCCN(CC1)N=CC2=CC=CS2", + "cid": 28182, + "name": "Compound_28182", + "mw": 208.33 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)C(=O)[O-])C(=O)[O-])N.[Na+].[Na+]", + "cid": 28183, + "name": "Compound_28183", + "mw": 316.22 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)CC4(CCCC4)C)OCO3.[Cl-]", + "cid": 28184, + "name": "Compound_28184", + "mw": 319.83 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)CC4(CCCC4)C)OCO3", + "cid": 28185, + "name": "Compound_28185", + "mw": 283.37 + }, + { + "smiles": "C[NH+](C)CCOC(=S)C1=CC=CC=C1.[Cl-]", + "cid": 28186, + "name": "Compound_28186", + "mw": 245.78 + }, + { + "smiles": "CN(C)CCOC(=S)C1=CC=CC=C1", + "cid": 28187, + "name": "Compound_28187", + "mw": 209.31 + }, + { + "smiles": "C(C(=O)C(Cl)(Cl)Cl)Cl", + "cid": 28188, + "name": "Compound_28188", + "mw": 195.86 + }, + { 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"smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)N", + "cid": 28207, + "name": "Compound_28207", + "mw": 194.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2=CC=C(C=C2)CC(=O)O)Cl", + "cid": 28208, + "name": "Compound_28208", + "mw": 276.72 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CC[NH3+].[Cl-]", + "cid": 28209, + "name": "Compound_28209", + "mw": 233.74 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCN", + "cid": 28210, + "name": "Compound_28210", + "mw": 197.28 + }, + { + "smiles": "CN(C)CCCNC1=C2C=CC(=CC2=NC=C1)I", + "cid": 28212, + "name": "Compound_28212", + "mw": 355.22 + }, + { + "smiles": "CCS(=O)(=O)CCSP(=O)(OC)OC", + "cid": 28213, + "name": "Compound_28213", + "mw": 262.29 + }, + { + "smiles": "CCCC1=NN=C(C2=CC=CC=C21)NO", + "cid": 28214, + "name": "Compound_28214", + "mw": 203.25 + }, + { + "smiles": "CCCCN(CCCC)CCO[Si](C)(C)C", + "cid": 28215, + "name": "Compound_28215", + "mw": 245.48 + }, + { + "smiles": "C1=COC(=C1)[Hg].O", + "cid": 28216, + "name": "Compound_28216", + "mw": 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28313, + "name": "Compound_28313", + "mw": 324.38 + }, + { + "smiles": "C1=CC(=CN=C1)[S-].C1=CC(=CN=C1)[S-].[Zn+2]", + "cid": 28314, + "name": "Compound_28314", + "mw": 285.71 + }, + { + "smiles": "CNCCCN1C2=CC=CC=C2SC3=CC=CC=C31", + "cid": 28315, + "name": "Compound_28315", + "mw": 270.4 + }, + { + "smiles": "CCSCC(=O)O[C@H]1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", + "cid": 28316, + "name": "Compound_28316", + "mw": 390.59 + }, + { + "smiles": "CCCCCCCCCCCCN.C1=CC=C2C(=C1)C(=O)NS2(=O)=O", + "cid": 28317, + "name": "Compound_28317", + "mw": 368.54 + }, + { + "smiles": "CCCCCCCCOCC(=O)O", + "cid": 28319, + "name": "Compound_28319", + "mw": 188.27 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CC(=O)[O-]", + "cid": 28320, + "name": "Compound_28320", + "mw": 297.32 + }, + { + "smiles": "CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O", + "cid": 28321, + "name": "Compound_28321", + "mw": 234.16 + }, + { + "smiles": "CCCCCCC1=C(C=CC=C1O)C", + "cid": 28322, + "name": "Compound_28322", + "mw": 192.3 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"CC1[C@@H](C(C([C@H](O1)O)O)O)OCC2[C@@H](C(C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)O)O", + "cid": 28373, + "name": "Compound_28373", + "mw": 682.8 + }, + { + "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)OCCC2=CC=CC=C2)C", + "cid": 28374, + "name": "Compound_28374", + "mw": 382.55 + }, + { + "smiles": "CCCCNCC(=O)NC1=C(C=C(C=C1C)Br)C", + "cid": 28375, + "name": "Compound_28375", + "mw": 313.24 + }, + { + "smiles": "CC1=CC(=CC2=C1C3(CCC2C4=CC=CC=C43)OCC[NH+](C)C)Cl.[Cl-]", + "cid": 28376, + "name": "Compound_28376", + "mw": 378.34 + }, + { + "smiles": "CC1=CC(=CC2=C1C3(CCC2C4=CC=CC=C43)OCCN(C)C)Cl", + "cid": 28377, + "name": "Compound_28377", + "mw": 341.88 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3C1CCCC3)C4=CC=CC=C24.[Cl-]", + "cid": 28378, + "name": "Compound_28378", + "mw": 335.92 + }, + { + "smiles": "CN(C)CCOC12CCC(C3C1CCCC3)C4=CC=CC=C24", + "cid": 28379, + "name": "Compound_28379", + "mw": 299.46 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3=C1C=C(C=C3)OC)C4=CC=CC=C24.[Cl-]", + "cid": 28380, + "name": "Compound_28380", + "mw": 359.9 + }, + { + "smiles": "CN(C)CCOC12CCC(C3=C1C=C(C=C3)OC)C4=CC=CC=C24", + "cid": 28381, + "name": "Compound_28381", + "mw": 323.44 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)OCC[NH+](C)C)C.C(CC(=O)[O-])C(=O)O", + "cid": 28382, + "name": "Compound_28382", + "mw": 427.54 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)OCCN(C)C)C", + "cid": 28383, + "name": "Compound_28383", + "mw": 309.45 + }, + { + "smiles": "C[NH+](C)CCOC12CCCC(C3=CC=CC=C31)C4=CC=CC=C24.[Cl-]", + "cid": 28384, + "name": "Compound_28384", + "mw": 343.9 + }, + { + "smiles": "CN(C)CCOC12CCCC(C3=CC=CC=C31)C4=CC=CC=C24", + "cid": 28385, + "name": "Compound_28385", + "mw": 307.44 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(=O)C3=CC=CC=C31)OCCN(C)C", + "cid": 28386, + "name": "Compound_28386", + "mw": 295.38 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=C(C=CC(=C2)Cl)CC(=O)O", + "cid": 28388, 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"C1OC2=C(O1)C=C(C=C2)CCN=C(N)N", + "cid": 28408, + "name": "Compound_28408", + "mw": 207.23 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)CN=C(N)N", + "cid": 28410, + "name": "Compound_28410", + "mw": 193.21 + }, + { + "smiles": "C1OC2=C(O1)C=C(C(=C2)CCN=C(N)N)Br", + "cid": 28412, + "name": "Compound_28412", + "mw": 286.13 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C=C(C#N)C#N)OC", + "cid": 28413, + "name": "Compound_28413", + "mw": 228.25 + }, + { + "smiles": "CCCC1=CC2=C(C=C1N(CC)CC)NC=C(C2=O)C(=O)OC", + "cid": 28414, + "name": "Compound_28414", + "mw": 316.4 + }, + { + "smiles": "C1C[NH+](CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 28416, + "name": "Compound_28416", + "mw": 480.33 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5", + "cid": 28417, + "name": "Compound_28417", + "mw": 337.46 + }, + { + "smiles": "C1C(=N)N(C(=O)N1CC#N)C2=CC=C(C=C2)Cl", + "cid": 28418, + "name": "Compound_28418", + "mw": 248.67 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=N2)C=CC3=NC4=C(O3)C=CC(=C4)C", + "cid": 28419, + "name": "Compound_28419", + "mw": 290.32 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2", + "cid": 28420, + "name": "Compound_28420", + "mw": 271.27 + }, + { + "smiles": "CC(C)OC(=O)OC1=CC=C(C=C1)NC(=O)C", + "cid": 28421, + "name": "Compound_28421", + "mw": 237.25 + }, + { + "smiles": "C1=CC(=CC(=C1)C=C(C#N)C#N)C=C(C#N)C#N", + "cid": 28422, + "name": "Compound_28422", + "mw": 230.23 + }, + { + "smiles": "CCOC(=O)OC1=CC=C(C=C1)NC(=O)C", + "cid": 28423, + "name": "Compound_28423", + "mw": 223.23 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2CC(=O)C3=CC=CC=C31", + "cid": 28424, + "name": "Compound_28424", + "mw": 294.4 + }, + { + "smiles": "CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24", + "cid": 28425, + "name": "Compound_28425", + "mw": 249.36 + }, + { + "smiles": "CCN1C(=CC(=O)OCC)SC(C1=O)N2CCCCC2", + "cid": 28426, + "name": "Compound_28426", + "mw": 298.41 + }, + { + "smiles": "CC(CCl)N(C)C.Cl", + "cid": 28427, + "name": "Compound_28427", + "mw": 158.07 + }, + { + "smiles": "CC(CCl)N(C)C", + "cid": 28428, + "name": "Compound_28428", + "mw": 121.61 + }, + { + "smiles": "CC1C(O1)C(=O)C", + "cid": 28429, + "name": "Compound_28429", + "mw": 100.12 + }, + { + "smiles": "CCC1C(O1)C(=O)C", + "cid": 28430, + "name": "Compound_28430", + "mw": 114.14 + }, + { + "smiles": "CCC1(CO1)C(=O)C", + "cid": 28431, + "name": "Compound_28431", + "mw": 114.14 + }, + { + "smiles": "CC1=CC(=NN=C1NN(CC2=CC=CC=C2)C=O)C", + "cid": 28432, + "name": "Compound_28432", + "mw": 256.31 + }, + { + "smiles": "CC1=CC(=NN=C1NN=CC2=CC=CC=C2)C", + "cid": 28433, + "name": "Compound_28433", + "mw": 226.28 + }, + { + "smiles": "C1=CC(=NN=C1NN)N(CCO)CCO", + "cid": 28434, + "name": "Compound_28434", + "mw": 213.24 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl", + "cid": 28435, + "name": "Compound_28435", + "mw": 339.24 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)N5CC5", + "cid": 28437, + "name": "Compound_28437", + "mw": 374.4 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)NC5=CC=CC=C5", + "cid": 28438, + "name": "Compound_28438", + "mw": 410.43 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C)(C)C", + "cid": 28439, + "name": "Compound_28439", + "mw": 178.27 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)[N+](=O)[O-])C", + "cid": 28441, + "name": "Compound_28441", + "mw": 255.28 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCC[NH3+].[Cl-]", + "cid": 28442, + "name": "Compound_28442", + "mw": 240.73 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCCN", + "cid": 28443, + "name": "Compound_28443", + "mw": 204.27 + }, + { + "smiles": "CC1=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=CC=C1", + "cid": 28444, + "name": "Compound_28444", + "mw": 292.38 + }, + { + "smiles": "CCOC(=O)N1C2=CC=CC=C2OC1=O", + "cid": 28445, + "name": "Compound_28445", + "mw": 207.18 + }, + { + "smiles": "CNC1=C2CCCCC2=NN1C", + "cid": 28446, + "name": "Compound_28446", + "mw": 165.24 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1)C)C", + "cid": 28447, + "name": "Compound_28447", + "mw": 234.34 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1)C)C.[Cl-]", + "cid": 28448, + "name": "Compound_28448", + "mw": 270.8 + }, + { + "smiles": "CC(C)CSC1=NC(=NC(=N1)Cl)Cl", + "cid": 28449, + "name": "Compound_28449", + "mw": 238.14 + }, + { + "smiles": "CC1=CC(=O)CCC1(C)C", + "cid": 28450, + "name": "Compound_28450", + "mw": 138.21 + }, + { + "smiles": "C1=C(C=C(C=C1CCl)CCl)CCl", + "cid": 28451, + "name": "Compound_28451", + "mw": 223.53 + }, + { + "smiles": "CCCCCCC(C)CCC(C)C", + "cid": 28452, + "name": "Compound_28452", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)CCCC(C)C", + "cid": 28453, + "name": "Compound_28453", + "mw": 184.37 + }, + { + "smiles": "CCCC(C)CCCC(C)CCC", + "cid": 28454, + "name": "Compound_28454", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)CCC", + "cid": 28455, + "name": "Compound_28455", + "mw": 142.29 + }, + { + "smiles": "CCCCC(C)CCC(C)C", + "cid": 28456, + "name": "Compound_28456", + "mw": 156.31 + }, + { + "smiles": "CCCC(C)CCCC(C)C", + "cid": 28457, + "name": "Compound_28457", + "mw": 156.31 + }, + { + "smiles": "CCC(C)CCCC(C)CC", + "cid": 28458, + "name": "Compound_28458", + "mw": 156.31 + }, + { + "smiles": "CCCCCCCCC(C)(C)C", + "cid": 28459, + "name": "Compound_28459", + "mw": 170.34 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)Cl)O)Cl", + "cid": 28460, + "name": "Compound_28460", + "mw": 235.07 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=CCl", + "cid": 28461, + "name": "Compound_28461", + "mw": 180.63 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CCl)Br", + "cid": 28462, + "name": "Compound_28462", + "mw": 245.5 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 28463, + "name": "Compound_28463", + "mw": 400.57 + }, + { + "smiles": "CCN(CC)CCCN(C1=C(C=CC=C1C)C)C(=O)C=CC2=CC=CC=C2", + "cid": 28464, + "name": "Compound_28464", + "mw": 364.53 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)N(CCCN(C)C)C2=C(C=CC=C2C)C", + "cid": 28465, + "name": "Compound_28465", + "mw": 352.52 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)CCC2=CC=CC=C2", + "cid": 28466, + "name": "Compound_28466", + "mw": 338.5 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]", + "cid": 28467, + "name": "Compound_28467", + "mw": 222.2 + }, + { + "smiles": "CCCC(C)CCCC(C)CC", + "cid": 28468, + "name": "Compound_28468", + "mw": 170.34 + }, + { + "smiles": "CCCCCCCCCC(C)CC", + "cid": 28469, + "name": "Compound_28469", + "mw": 184.37 + }, + { + "smiles": "CCCCCCCCC(C)(C)CC", + "cid": 28470, + "name": "Compound_28470", + "mw": 184.37 + }, + { + "smiles": "CCCCCCCC(C)(C)CCC", + "cid": 28471, + "name": "Compound_28471", + "mw": 184.37 + }, + { + "smiles": "CCCCCCC(C)(C)CCCC", + "cid": 28472, + "name": "Compound_28472", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)(CC)CCCC", + "cid": 28473, + "name": "Compound_28473", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)(C)CCCCC", + "cid": 28474, + "name": "Compound_28474", + "mw": 184.37 + }, + { + "smiles": "CCCCCCC(C)C(C)CCC", + "cid": 28475, + "name": "Compound_28475", + "mw": 184.37 + }, + { + "smiles": "CCCCCCCC(C)CC(C)C", + "cid": 28476, + "name": "Compound_28476", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)CC(C)CCC", + "cid": 28477, + "name": "Compound_28477", + "mw": 184.37 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OC(=O)OC", + "cid": 28478, + "name": "Compound_28478", + "mw": 209.2 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCNCCNCC2=CC=CC=C2", + "cid": 28479, + "name": "Compound_28479", + "mw": 283.42 + }, + { + "smiles": "C1=COC(=C1)C=NCCCCCCN=CC2=CC=CO2", + "cid": 28480, + "name": "Compound_28480", + "mw": 272.35 + }, + { + "smiles": "CC1CCC=C2C1(C3C(C3(C)C)CC2)C", + "cid": 28481, + "name": "Compound_28481", + "mw": 204.36 + }, + { + "smiles": "CC1=C2C(=NNC(=O)C2=NO1)C3=CC=CC=C3", + "cid": 28482, + "name": "Compound_28482", + "mw": 227.22 + }, + { + "smiles": "CCOC(=O)C1=NOC(=C1C(=O)C2=CC=CC=C2)C", + "cid": 28483, + "name": "Compound_28483", + "mw": 259.26 + }, + { + "smiles": "C[NH+](C)CCSSCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 28484, + "name": "Compound_28484", + "mw": 281.32 + }, + { + "smiles": "CN(C)CCSSCCN(C)C", + "cid": 28485, + "name": "Compound_28485", + "mw": 208.4 + }, + { + "smiles": "C1=CC(=C(C=C1Br)O)O", + "cid": 28487, + "name": "Compound_28487", + "mw": 189.01 + }, + { + "smiles": "CC(C)OC(C)(C)C", + "cid": 28488, + "name": "Compound_28488", + "mw": 116.2 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC[N+](C)(C)C.[Br-]", + "cid": 28489, + "name": "Compound_28489", + "mw": 274.2 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC[N+](C)(C)C)C.[Br-]", + "cid": 28491, + "name": "Compound_28491", + "mw": 302.26 + }, + { + "smiles": "CN(C)C=NC1=CC=NC=C1", + "cid": 28493, + "name": "Compound_28493", + "mw": 149.2 + }, + { + "smiles": "COC1CC1(Cl)Cl", + "cid": 28494, + "name": "Compound_28494", + "mw": 141.0 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=O)C(O2)O)O", + "cid": 28495, + "name": "Compound_28495", + "mw": 181.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)Cl)Cl", + "cid": 28496, + "name": "Compound_28496", + "mw": 265.14 + }, + { + "smiles": "CCOCCS", + "cid": 28497, + "name": "Compound_28497", + "mw": 106.19 + }, + { + "smiles": "CCCCCC=CCC=CCC=CCCC(=O)OC", + "cid": 28498, + "name": "Compound_28498", + "mw": 264.41 + }, + { + "smiles": "CCCCCCC(CCC(=O)O)O", + "cid": 28499, + "name": "Compound_28499", + "mw": 188.27 + }, + { + "smiles": "CCC=C1C2=CC=CC=C2C(=O)O1", + "cid": 28500, + "name": "Compound_28500", + "mw": 174.2 + }, + { + "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C(CO)[NH+](CCO)CCO", + "cid": 28501, + "name": "Compound_28501", + "mw": 418.7 + }, + { + "smiles": "C1=CC=C(C=C1)CCI", + "cid": 28503, + "name": "Compound_28503", + "mw": 232.06 + }, + { + "smiles": "C1=CC2=C(C=C1C#N)C(=CN2)C=O", + "cid": 28504, + "name": "Compound_28504", + "mw": 170.17 + }, + { + "smiles": "CC(=O)C1=CNC2=C1C=C(C=C2)C#N", + "cid": 28505, + "name": "Compound_28505", + "mw": 184.2 + }, + { + "smiles": "CC(C)C(=O)C1=CNC2=C1C=C(C=C2)C#N", + "cid": 28506, + "name": "Compound_28506", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CNC3=C2C=C(C=C3)C#N", + "cid": 28507, + "name": "Compound_28507", + "mw": 246.27 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)C2=CNC3=C2C=C(C=C3)C#N", + "cid": 28508, + "name": "Compound_28508", + "mw": 260.3 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CNC3=C2C=C(C=C3)C#N)O", + "cid": 28509, + "name": "Compound_28509", + "mw": 262.31 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CNC3=C2C=C(C=C3)C#N", + "cid": 28510, + "name": "Compound_28510", + "mw": 232.29 + }, + { + "smiles": "CN(C)CCC1=CNC2=C1C=C(C=C2)C#N", + "cid": 28511, + "name": "Compound_28511", + "mw": 213.28 + }, + { + "smiles": "CCCC(=O)C1=CC(=C(C=C1)O)O", + "cid": 28512, + "name": "Compound_28512", + "mw": 180.2 + }, + { + "smiles": "CCC1(COC(OC1)C(C)C)C(C)OC", + "cid": 28513, + "name": "Compound_28513", + "mw": 216.32 + }, + { + "smiles": "CCC1(COC(OC1)C(C)C)CCOC", + "cid": 28514, + "name": "Compound_28514", + "mw": 216.32 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)OCC(COC3=CC=C(C=C3)NC4=CC=CC=C4)O", + "cid": 28515, + "name": "Compound_28515", + "mw": 426.52 + }, + { + "smiles": "CC1CC2=C(C(=CC=C2)O)C(=O)O1", + "cid": 28516, + "name": "Compound_28516", + "mw": 178.19 + }, + { + "smiles": "CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N", + "cid": 28517, + "name": "Compound_28517", + "mw": 223.27 + }, + { + "smiles": "CCC1=NC(=C(N=C1C)C)C", + "cid": 28518, + "name": "Compound_28518", + "mw": 150.22 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)C2=CC=CC(=C2)C3=CC(=CC=C3)S(=O)(=O)OC4=CC=CC=C4C(=O)O", + "cid": 28519, + "name": "Compound_28519", + "mw": 554.55 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CS2)[N+](=O)[O-]", + "cid": 28520, + "name": "Compound_28520", + "mw": 179.2 + }, + { + "smiles": "CCCCCCCC(C)C1=CC=C(C=C1)O", + "cid": 28521, + "name": "Compound_28521", + "mw": 220.36 + }, + { + "smiles": "CN(C1=CC(=CC=C1)Br)N=O", + "cid": 28522, + "name": "Compound_28522", + "mw": 215.05 + }, + { + "smiles": "C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1", + "cid": 28523, + "name": "Compound_28523", + "mw": 1034.2 + }, + { + "smiles": "C(CNC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl", + "cid": 28524, + "name": "Compound_28524", + "mw": 350.84 + }, + { + "smiles": "CCCCCC(C)N[NH3+].OS(=O)(=O)[O-]", + "cid": 28525, + "name": "Compound_28525", + "mw": 228.31 + }, + { + "smiles": "CCCCCC(C)NN", + "cid": 28526, + "name": "Compound_28526", + "mw": 130.23 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCN=C(N)N", + "cid": 28528, + "name": "Compound_28528", + "mw": 221.26 + }, + { + "smiles": "CC(C)(C(=O)O)OC1=CC(=CC=C1)Cl", + "cid": 28529, + "name": "Compound_28529", + "mw": 214.65 + }, + { + "smiles": "CC(C)(C(=O)O)SC1=CC=C(C=C1)Cl", + "cid": 28530, + "name": "Compound_28530", + "mw": 230.72 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", + "cid": 28531, + "name": "Compound_28531", + "mw": 331.33 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])C#N)N", + "cid": 28532, + "name": "Compound_28532", + "mw": 163.14 + }, + { + "smiles": "CC(C(C(F)F)(F)F)O", + "cid": 28533, + "name": "Compound_28533", + "mw": 146.08 + }, + { + "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", + "cid": 28534, + "name": "Compound_28534", + "mw": 321.16 + }, + { + "smiles": "CCC(C=CC=O)O", + "cid": 28536, + "name": "Compound_28536", + "mw": 114.14 + }, + { + "smiles": "CCCC(C=CC=O)O", + "cid": 28537, + "name": "Compound_28537", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)OCCOCCOC3=CC=C(C=C3)NC4=CC=CC=C4", + "cid": 28538, + "name": "Compound_28538", + "mw": 440.54 + }, + { + "smiles": "CC1(CCC(=O)CC1)O", + "cid": 28539, + "name": "Compound_28539", + "mw": 128.17 + }, + { + "smiles": "CC(=O)CCCOC", + "cid": 28540, + "name": "Compound_28540", + "mw": 116.16 + }, + { + "smiles": "CC(C)C(=O)CCCOC", + "cid": 28541, + "name": "Compound_28541", + "mw": 144.21 + }, + { + "smiles": "CC12CCCCCC1CC(=O)C=C2", + "cid": 28542, + "name": "Compound_28542", + "mw": 178.28 + }, + { + "smiles": "CC1(C2CC=CCC2(C=CC1=O)C)C", + "cid": 28543, + "name": "Compound_28543", + "mw": 190.29 + }, + { + "smiles": "CC1CC(=O)C=CC1(C)C", + "cid": 28544, + "name": "Compound_28544", + "mw": 138.21 + }, + { + "smiles": "CC(=O)NNC(=O)C1=CC=CC=N1", + "cid": 28545, + "name": "Compound_28545", + "mw": 179.18 + }, + { + "smiles": "CC1=NC=C(C(=C1O)C[NH3+])CSC(=O)C.[Br-]", + "cid": 28546, + "name": "Compound_28546", + "mw": 307.21 + }, + { + "smiles": "CC1=NC=C(C(=C1O)CN)CSC(=O)C", + "cid": 28547, + "name": "Compound_28547", + "mw": 226.3 + }, + { + "smiles": "C1C[NH+]1CCC(=O)NCCCCCCCCNC(=O)CC[NH+]2CC2.[Cl-].[Cl-]", + "cid": 28548, + "name": "Compound_28548", + "mw": 411.42 + }, + { + "smiles": "C1CN1CCC(=O)NCCCCCCCCNC(=O)CCN2CC2", + "cid": 28549, + "name": "Compound_28549", + "mw": 338.5 + }, + { + "smiles": "CCOC(=O)C(=CC1=CC=CO1)C(=O)OCC", + "cid": 28550, + "name": "Compound_28550", + "mw": 238.24 + }, + { + "smiles": "CCCCC(C=CC=O)O", + "cid": 28551, + "name": "Compound_28551", + "mw": 142.2 + }, + { + "smiles": "CCCCC1C(=O)N(N(C1=O)C)C.CCN(CC)CCNC(=O)COC1=CC=C(C=C1)Cl", + "cid": 28552, + "name": "Compound_28552", + "mw": 469.03 + }, + { + "smiles": "CCCCC1C(=O)N(N(C1=O)C)C", + "cid": 28553, + "name": "Compound_28553", + "mw": 184.24 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=CC=C(C=C1)Cl", + "cid": 28554, + "name": "Compound_28554", + "mw": 284.79 + }, + { + "smiles": "C1COCCOCCOCCOCCOCCO1", + "cid": 28557, + "name": "Compound_28557", + "mw": 264.32 + }, + { + "smiles": "CNCC(C(=O)O)N", + "cid": 28558, + "name": "Compound_28558", + "mw": 118.14 + }, + { + "smiles": "CC1=C2CCC(C2=C(C3=C1CCC3(C)C)C)(C)C", + "cid": 28559, + "name": "Compound_28559", + "mw": 242.41 + }, + { + "smiles": "CC1=C2CCC(C2=C(C3=C1C(CC3)(C)C)C)(C)C", + "cid": 28560, + "name": "Compound_28560", + "mw": 242.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NSC(=N2)N", + "cid": 28561, + "name": "Compound_28561", + "mw": 177.23 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CN=C(N)N", + "cid": 28563, + "name": "Compound_28563", + "mw": 207.23 + }, + { + "smiles": "C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC.[Cl-]", + "cid": 28564, + "name": "Compound_28564", + "mw": 377.87 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)Cl", + "cid": 28566, + "name": "Compound_28566", + "mw": 246.7 + }, + { + "smiles": "CC1=CC(=C(C=C1C(C)C)C(=O)O)O", + "cid": 28567, + "name": "Compound_28567", + "mw": 194.23 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)O)O)C(C)C", + "cid": 28568, + "name": "Compound_28568", + "mw": 194.23 + }, + { + "smiles": "CC1CCC2(C1)SCCS2", + "cid": 28569, + "name": "Compound_28569", + "mw": 174.33 + }, + { + "smiles": "CC1CCCC2(C1)SCCS2", + "cid": 28570, + "name": "Compound_28570", + "mw": 188.36 + }, + { + "smiles": "C(CSC(=O)N)CCl", + "cid": 28571, + "name": "Compound_28571", + "mw": 153.63 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)Cl)SCCCC", + "cid": 28572, + "name": "Compound_28572", + "mw": 291.87 + }, + { + "smiles": "C1COCCN1CCOC(=O)C2=C(C=CC(=C2)C3=CC=CC=C3)O", + "cid": 28573, + "name": "Compound_28573", + "mw": 327.38 + }, + { + "smiles": "CC1=N[Se]N=C1", + "cid": 28574, + "name": "Compound_28574", + "mw": 147.04 + }, + { + "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C3=NN=C(O3)N", + "cid": 28575, + "name": "Compound_28575", + "mw": 288.22 + }, + { + "smiles": "C1C2=CC=CC=C2C(NC1=O)C3=CC=CC=C3", + "cid": 28576, + "name": "Compound_28576", + "mw": 223.28 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C=O", + "cid": 28577, + "name": "Compound_28577", + "mw": 270.33 + }, + { + "smiles": "CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O", + "cid": 28578, + "name": "Compound_28578", + "mw": 298.29 + }, + { + "smiles": "CCCCCC(=O)OCC1CO1", + "cid": 28579, + "name": "Compound_28579", + "mw": 172.22 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)OCC(=O)O", + "cid": 28580, + "name": "Compound_28580", + "mw": 292.16 + }, + { + "smiles": "CC[NH+](CC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O.[Cl-]", + "cid": 28581, + "name": "Compound_28581", + "mw": 345.96 + }, + { + "smiles": "CCN(CC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O", + "cid": 28582, + "name": "Compound_28582", + "mw": 309.5 + }, + { + "smiles": "CCC[N+](C)(CCC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O.[I-]", + "cid": 28583, + "name": "Compound_28583", + "mw": 479.49 + }, + { + "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[N+]3(CCCC3)C.[I-]", + "cid": 28585, + "name": "Compound_28585", + "mw": 449.42 + }, + { + "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[NH+]3CCCCC3.[Br-]", + "cid": 28587, + "name": "Compound_28587", + "mw": 402.42 + }, + { + "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)N3CCCCC3", + "cid": 28588, + "name": "Compound_28588", + "mw": 321.51 + }, + { + "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[NH+]3CCOCC3.[Br-]", + "cid": 28589, + "name": "Compound_28589", + "mw": 404.4 + }, + { + "smiles": "CC(CC(C1=CSC=C1)(C2=CSC=C2)O)N3CCOCC3", + "cid": 28590, + "name": "Compound_28590", + "mw": 323.48 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+](C)C.[Cl-]", + "cid": 28591, + "name": "Compound_28591", + "mw": 269.73 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C", + "cid": 28592, + "name": "Compound_28592", + "mw": 233.27 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Pb+2]", + "cid": 28593, + "name": "Compound_28593", + "mw": 503.75 + }, + { + "smiles": "CC(C)(COCC1CO1)COCC2CO2", + "cid": 28594, + "name": "Compound_28594", + "mw": 216.28 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=CC(=C2)C(F)(F)F", + "cid": 28595, + "name": "Compound_28595", + "mw": 344.37 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)Cl", + "cid": 28596, + "name": "Compound_28596", + "mw": 310.82 + }, + { + "smiles": "C1CC2=C(C=C1)C=C3C=CC4=C5C3=C2C=CC5=CC=C4", + "cid": 28597, + "name": "Compound_28597", + "mw": 254.33 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O", + "cid": 28598, + "name": "Compound_28598", + "mw": 268.31 + }, + { + "smiles": "C1CC2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3", + "cid": 28599, + "name": "Compound_28599", + "mw": 254.33 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C(=CC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 28601, + "name": "Compound_28601", + "mw": 397.52 + }, + { + "smiles": "CCNC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 28603, + "name": "Compound_28603", + "mw": 210.19 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)Br", + "cid": 28604, + "name": "Compound_28604", + "mw": 304.19 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)Cl", + "cid": 28605, + "name": "Compound_28605", + "mw": 241.72 + }, + { + "smiles": "CC1(C2CCC(C2)(C1OC(=O)NC)C)C", + "cid": 28606, + "name": "Compound_28606", + "mw": 211.31 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)OC)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OC)C.[I-]", + "cid": 28607, + "name": "Compound_28607", + "mw": 550.49 + }, + { + "smiles": "CCOC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OCC)C)S2)C.[I-]", + "cid": 28609, + "name": "Compound_28609", + "mw": 578.54 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)C.[I-]", + "cid": 28611, + "name": "Compound_28611", + "mw": 349.21 + }, + { + "smiles": "CC(C)(C)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F", + "cid": 28614, + "name": "Compound_28614", + "mw": 296.18 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(C#N)C2=CC=CC=C2", + "cid": 28615, + "name": "Compound_28615", + "mw": 250.34 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N=NC2=CC=CC=C2", + "cid": 28616, + "name": "Compound_28616", + "mw": 210.28 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)OC(=O)NC", + "cid": 28617, + "name": "Compound_28617", + "mw": 195.22 + }, + 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"C[NH+](C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 28625, + "name": "Compound_28625", + "mw": 244.72 + }, + { + "smiles": "C[NH+](C)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 28626, + "name": "Compound_28626", + "mw": 258.75 + }, + { + "smiles": "CN(C)CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 28627, + "name": "Compound_28627", + "mw": 222.29 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 28628, + "name": "Compound_28628", + "mw": 286.8 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 28629, + "name": "Compound_28629", + "mw": 250.34 + }, + { + "smiles": "CCC[NH+](CCC)CCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 28630, + "name": "Compound_28630", + "mw": 314.86 + }, + { + "smiles": "CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)N", + "cid": 28631, + "name": "Compound_28631", + "mw": 278.4 + }, + { + "smiles": "CC(C)C[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CC(C)C.[Cl-]", + "cid": 28632, + "name": "Compound_28632", + "mw": 342.91 + }, + { + "smiles": "CC(C)CN(CCCOC(=O)C1=CC=C(C=C1)N)CC(C)C", + "cid": 28633, + "name": "Compound_28633", + "mw": 306.45 + }, + { + "smiles": "CC[NH+](CC)CCCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 28634, + "name": "Compound_28634", + "mw": 300.83 + }, + { + "smiles": "CCN(CC)CCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 28635, + "name": "Compound_28635", + "mw": 264.37 + }, + { + "smiles": "C[NH2+]C.C1=C(C=C(C(=C1C(=O)[O-])I)I)I", + "cid": 28637, + "name": "Compound_28637", + "mw": 544.9 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)N=O", + "cid": 28638, + "name": "Compound_28638", + "mw": 194.23 + }, + { + "smiles": "CCCC1C(O1)(C)C", + "cid": 28639, + "name": "Compound_28639", + "mw": 114.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)SCC[NH3+].[Cl-]", + "cid": 28640, + "name": "Compound_28640", + "mw": 217.72 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)SCCN", + "cid": 28641, + "name": "Compound_28641", + "mw": 181.26 + }, + { + "smiles": "CC(=O)SCC[NH3+].[Cl-]", + "cid": 28642, + "name": "Compound_28642", + "mw": 155.65 + }, + { + "smiles": "CC(=O)SCCN", + "cid": 28643, + "name": "Compound_28643", + "mw": 119.19 + }, + { + "smiles": "CCN(CC)CC1=C(C(=C2N1C=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 28644, + "name": "Compound_28644", + "mw": 354.5 + }, + { + "smiles": "CN1CCN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", + "cid": 28645, + "name": "Compound_28645", + "mw": 298.82 + }, + { + "smiles": "C1CN2CC(=O)NC3=C(C2C4=CC=CC=C41)C=C(C=C3)[N+](=O)[O-]", + "cid": 28646, + "name": "Compound_28646", + "mw": 309.33 + }, + { + "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN", + "cid": 28647, + "name": "Compound_28647", + "mw": 331.78 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)F", + "cid": 28648, + "name": "Compound_28648", + "mw": 304.71 + }, + { + "smiles": "C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3", + "cid": 28649, + "name": "Compound_28649", + "mw": 196.25 + }, + { + "smiles": "C(CO[Si](OCCO)(OCCO)OCCO)O", + "cid": 28650, + "name": "Compound_28650", + "mw": 272.33 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2CCC=CC2", + "cid": 28652, + "name": "Compound_28652", + "mw": 236.27 + }, + { + "smiles": "CC1C2=C3C(=C(C=C2CCN1C)OC)OCO3", + "cid": 28654, + "name": "Compound_28654", + "mw": 235.28 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", + "cid": 28655, + "name": "Compound_28655", + "mw": 305.85 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCCN(C)C", + "cid": 28656, + "name": "Compound_28656", + "mw": 269.39 + }, + { + "smiles": "COC1=NC=NC=N1", + "cid": 28657, + "name": "Compound_28657", + "mw": 111.1 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC=C2Cl", + "cid": 28658, + "name": "Compound_28658", + "mw": 262.69 + }, + { + "smiles": "CC(C(=O)OC)Cl", + "cid": 28659, + "name": "Compound_28659", + "mw": 122.55 + }, + { + "smiles": "COC(=O)C#N", + "cid": 28660, + "name": "Compound_28660", + "mw": 85.06 + }, + { + "smiles": "COCCOCC(=O)OC", + "cid": 28661, + "name": "Compound_28661", + "mw": 148.16 + }, + { + "smiles": "CCCCCCCCOC1=C(C=C(C=C1)NC(=O)CN(CC)CC)OC", + "cid": 28662, + "name": "Compound_28662", + "mw": 364.53 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)NC(=O)C(Cl)Cl", + "cid": 28663, + "name": "Compound_28663", + "mw": 272.95 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)CI", + "cid": 28664, + "name": "Compound_28664", + "mw": 295.51 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CI)Br", + "cid": 28665, + "name": "Compound_28665", + "mw": 339.96 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NC(=O)CI", + "cid": 28666, + "name": "Compound_28666", + "mw": 339.96 + }, + { + "smiles": "COC1=CC=CC(=C1)NC(=O)CCl", + "cid": 28667, + "name": "Compound_28667", + "mw": 199.64 + }, + { + "smiles": "COC1=CC=CC(=C1)NC(=O)CI", + "cid": 28668, + "name": "Compound_28668", + "mw": 291.09 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCl)OC(=O)CCl", + "cid": 28669, + "name": "Compound_28669", + "mw": 262.09 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)CCl", + "cid": 28670, + "name": "Compound_28670", + "mw": 213.66 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CI", + "cid": 28671, + "name": "Compound_28671", + "mw": 305.11 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)CI", + "cid": 28672, + "name": "Compound_28672", + "mw": 305.11 + }, + { + "smiles": "CC(C)C1OCCS1", + "cid": 28673, + "name": "Compound_28673", + "mw": 132.23 + }, + { + "smiles": "CC1=NON=C1N", + "cid": 28674, + "name": "Compound_28674", + "mw": 99.09 + }, + { + "smiles": "C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O", + "cid": 28675, + "name": "Compound_28675", + "mw": 618.69 + }, + { + "smiles": "C1CN2CCC1C(C2)OC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 28676, + "name": "Compound_28676", + "mw": 322.41 + }, + { + "smiles": "CC1(CN2CC(=O)N(C3=CC=CC=C3C2C4=CC=CC=C41)C)C", + "cid": 28677, + "name": "Compound_28677", + "mw": 306.41 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC", + "cid": 28678, + "name": "Compound_28678", + "mw": 480.86 + }, + { + "smiles": "CC(=O)CC(C)(C)C(C)(C)CC(=O)C", + "cid": 28679, + "name": "Compound_28679", + "mw": 198.31 + }, + { + "smiles": "CC(=O)NC(CCC1=CC=C(C=C1)N)C2=CC=C(C=C2)N", + "cid": 28680, + "name": "Compound_28680", + "mw": 283.38 + }, + { + "smiles": "CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)O)O", + "cid": 28681, + "name": "Compound_28681", + "mw": 346.38 + }, + { + "smiles": "CCCCCCCC(C)CCCCCC(=O)OCC", + "cid": 28682, + "name": "Compound_28682", + "mw": 270.46 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1(C4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O", + "cid": 28683, + "name": "Compound_28683", + "mw": 364.44 + }, + { + "smiles": "C[NH+](CCCC1=CC=CC=C1)CCOC(=O)NC2=CC=C(C=C2)[N+](=O)[O-].[Cl-]", + "cid": 28684, + "name": "Compound_28684", + "mw": 393.87 + }, + { + "smiles": "CN(CCCC1=CC=CC=C1)CCOC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 28685, + "name": "Compound_28685", + "mw": 357.41 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2S1)CC3=NCCN3", + "cid": 28688, + "name": "Compound_28688", + "mw": 230.34 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=O)C(O2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", + "cid": 28689, + "name": "Compound_28689", + "mw": 333.34 + }, + { + "smiles": "C1CC1N2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F", + "cid": 28690, + "name": "Compound_28690", + "mw": 433.54 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=CC=CC=C3C1=O", + "cid": 28692, + "name": "Compound_28692", + "mw": 280.37 + }, + { + "smiles": "CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5", + "cid": 28693, + "name": "Compound_28693", + "mw": 403.53 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C(=C1)N(CCCl)CCCl)OC", + "cid": 28694, + "name": "Compound_28694", + "mw": 312.24 + }, + { + "smiles": "CC1=C(C(=C(C(=C1C(=O)O)I)NC(=O)C)I)C(=O)NC", + "cid": 28696, + "name": "Compound_28696", + "mw": 502.05 + }, + { + "smiles": "C1=CC(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl", + "cid": 28697, + "name": "Compound_28697", + "mw": 226.45 + }, + { + "smiles": "CC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 28698, + "name": "Compound_28698", + "mw": 204.06 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N=CN(C)C", + "cid": 28699, + "name": "Compound_28699", + "mw": 235.29 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl", + "cid": 28700, + "name": "Compound_28700", + "mw": 270.23 + }, + { + "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)N.Cl.Cl", + "cid": 28701, + "name": "Compound_28701", + "mw": 300.19 + }, + { + "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)N", + "cid": 28702, + "name": "Compound_28702", + "mw": 227.27 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)Cl)[N+](=O)[S-]", + "cid": 28703, + "name": "Compound_28703", + "mw": 308.75 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1O)C(C)C)OC(=O)NC", + "cid": 28705, + "name": "Compound_28705", + "mw": 251.33 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", + "cid": 28706, + "name": "Compound_28706", + "mw": 784.65 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", + "cid": 28708, + "name": "Compound_28708", + "mw": 812.71 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", + "cid": 28710, + "name": "Compound_28710", + "mw": 840.76 + }, + { + "smiles": "CSCCNCC[NH+]=C(N)N.CSCCNCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 28712, + "name": "Compound_28712", + "mw": 450.66 + }, + { + "smiles": "CSCCNCCN=C(N)N", + "cid": 28713, + "name": "Compound_28713", + "mw": 176.29 + }, + { + "smiles": "C1CCC(CC1)C2(CNC2=O)C3=CC=CC=C3", + "cid": 28714, + "name": "Compound_28714", + "mw": 229.32 + }, + { + "smiles": "CCCCC1(CNC1=O)C2=CC=CC=C2", + "cid": 28715, + "name": "Compound_28715", + "mw": 203.29 + }, + { + "smiles": "C[C@@H]1CC2C3[C@H]4[C@H](C4(F)F)C5=CC6=C(CC5(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)C=NN6C7=CC=C(C=C7)F", + "cid": 28716, + "name": "Compound_28716", + "mw": 542.6 + }, + { + "smiles": "CC1CCCC(N1N=O)C", + "cid": 28717, + "name": "Compound_28717", + "mw": 142.2 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O", + "cid": 28718, + "name": "Compound_28718", + "mw": 262.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(S2)C=C(C=C3)C(=O)C4=CC=C(C=C4)Cl", + "cid": 28719, + "name": "Compound_28719", + "mw": 322.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C(=O)C4=CC(=CC=C4)C(F)(F)F", + "cid": 28720, + "name": "Compound_28720", + "mw": 356.37 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C.[I-].[I-]", + "cid": 28722, + "name": "Compound_28722", + "mw": 798.68 + }, + { + "smiles": "C[NH+]1CCC2=CC=CC=C2C1CC3=CC=CC=C3[NH3+].[Cl-].[Cl-]", + "cid": 28724, + "name": "Compound_28724", + "mw": 325.28 + }, + { + "smiles": "CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3N", + "cid": 28725, + "name": "Compound_28725", + "mw": 252.36 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 28726, + "name": "Compound_28726", + "mw": 275.18 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", + "cid": 28727, + "name": "Compound_28727", + "mw": 311.64 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)NC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 28728, + "name": "Compound_28728", + "mw": 339.59 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=CC=C2)O", + "cid": 28729, + "name": "Compound_28729", + "mw": 316.35 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=CC=C2O)O", + "cid": 28730, + "name": "Compound_28730", + "mw": 332.35 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=C(C=C2)Cl)O", + "cid": 28731, + "name": "Compound_28731", + "mw": 350.8 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)COC2=CC=C(C=C2)F)O", + "cid": 28732, + "name": "Compound_28732", + "mw": 334.34 + }, + { + "smiles": "CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CCC4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]", + "cid": 28733, + "name": "Compound_28733", + "mw": 803.0 + }, + { + "smiles": "CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CCC4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O", + "cid": 28734, + "name": "Compound_28734", + "mw": 726.82 + }, + { + "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", + "cid": 28735, + "name": "Compound_28735", + "mw": 471.43 + }, + { + "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28736, + "name": "Compound_28736", + "mw": 398.5 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=C3Cl", + "cid": 28737, + "name": "Compound_28737", + "mw": 404.89 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28738, + "name": "Compound_28738", + "mw": 400.48 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CS3.Cl.Cl", + "cid": 28739, + "name": "Compound_28739", + "mw": 450.39 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CS3", + "cid": 28740, + "name": "Compound_28740", + "mw": 377.47 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", + "cid": 28741, + "name": "Compound_28741", + "mw": 471.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3", + "cid": 28742, + "name": "Compound_28742", + "mw": 398.5 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3Cl.Cl.Cl", + "cid": 28743, + "name": "Compound_28743", + "mw": 505.87 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3Cl", + "cid": 28744, + "name": "Compound_28744", + "mw": 432.95 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", + "cid": 28745, + "name": "Compound_28745", + "mw": 501.45 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28746, + "name": "Compound_28746", + "mw": 428.53 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", + "cid": 28747, + "name": "Compound_28747", + "mw": 485.45 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28748, + "name": "Compound_28748", + "mw": 412.53 + }, + { + "smiles": "CC1=C(S(=O)CCO1)C(=O)NC2=CC=CC=C2", + "cid": 28749, + "name": "Compound_28749", + "mw": 251.31 + }, + { + "smiles": "CC(CCl)(Cl)Br", + "cid": 28750, + "name": "Compound_28750", + "mw": 191.88 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)C3=C(C=C(C=C3)Cl)Cl)Cl)Cl)Cl", + "cid": 28751, + "name": "Compound_28751", + "mw": 436.98 + }, + { + "smiles": "CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", + "cid": 28752, + "name": "Compound_28752", + "mw": 420.94 + }, + { + "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28753, + "name": "Compound_28753", + "mw": 384.48 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28754, + "name": "Compound_28754", + "mw": 426.56 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=C3", + "cid": 28755, + "name": "Compound_28755", + "mw": 356.42 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl", + "cid": 28756, + "name": "Compound_28756", + "mw": 390.87 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28757, + "name": "Compound_28757", + "mw": 386.45 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28758, + "name": "Compound_28758", + "mw": 386.45 + }, + { + "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28759, + "name": "Compound_28759", + "mw": 370.45 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 28760, + "name": "Compound_28760", + "mw": 370.45 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=N3", + "cid": 28761, + "name": "Compound_28761", + "mw": 357.41 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CS3", + "cid": 28762, + "name": "Compound_28762", + "mw": 363.44 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CC[NH+](CC2)CCOCCO.[Br-]", + "cid": 28763, + "name": "Compound_28763", + "mw": 463.37 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CCOCCO", + "cid": 28764, + "name": "Compound_28764", + "mw": 382.46 + }, + { + "smiles": "CC(=C(C)Cl)C", + "cid": 28765, + "name": "Compound_28765", + "mw": 104.58 + }, + { + "smiles": "CC(C)C(C)(Cl)Cl", + "cid": 28766, + "name": "Compound_28766", + "mw": 141.04 + }, + { + "smiles": "CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C.Cl", + "cid": 28767, + "name": "Compound_28767", + "mw": 308.64 + }, + { + "smiles": "C1=CC(=CN=C1)C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O", + "cid": 28768, + "name": "Compound_28768", + "mw": 330.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=[NH+]2.[Cl-]", + "cid": 28769, + "name": "Compound_28769", + "mw": 215.68 + }, + { + "smiles": "CCC(=O)NC1=CC(=CC=C1)OC(=O)NC", + "cid": 28770, + "name": "Compound_28770", + "mw": 222.24 + }, + { + "smiles": "CC=CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)C", + "cid": 28772, + "name": "Compound_28772", + "mw": 262.31 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl", + "cid": 28773, + "name": "Compound_28773", + "mw": 230.74 + }, + { + "smiles": "CCCC(=O)NC", + "cid": 28774, + "name": "Compound_28774", + "mw": 101.15 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C(=CC=C1)OC(=O)NC)C", + "cid": 28776, + "name": "Compound_28776", + "mw": 278.35 + }, + { + "smiles": "C1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O", + "cid": 28777, + "name": "Compound_28777", + "mw": 261.35 + }, + { + "smiles": "CCC(C)(C)C(=O)NC1=CC(=CC=C1)OC(=O)NC", + "cid": 28778, + "name": "Compound_28778", + "mw": 264.32 + }, + { + "smiles": "CC(=CC(=O)NC1=CC(=CC=C1)OC(=O)NC)C", + "cid": 28779, + "name": "Compound_28779", + "mw": 248.28 + }, + { + "smiles": "CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC", + "cid": 28780, + "name": "Compound_28780", + "mw": 290.32 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]", + "cid": 28781, + "name": "Compound_28781", + "mw": 615.34 + }, + { + "smiles": "C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N", + "cid": 28782, + "name": "Compound_28782", + "mw": 174.2 + }, + { + "smiles": "CCCC(=O)NC1=CC(=CC=C1)OC(=O)NC", + "cid": 28783, + "name": "Compound_28783", + "mw": 236.27 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3.[Cl-]", + "cid": 28784, + "name": "Compound_28784", + "mw": 381.91 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3", + "cid": 28785, + "name": "Compound_28785", + "mw": 345.45 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", + "cid": 28786, + "name": "Compound_28786", + "mw": 343.9 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3", + "cid": 28787, + "name": "Compound_28787", + "mw": 307.44 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC[NH+]3CCCCC3.[Cl-]", + "cid": 28788, + "name": "Compound_28788", + "mw": 409.96 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3", + "cid": 28789, + "name": "Compound_28789", + "mw": 373.5 + }, + { + "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCCC3.[Cl-]", + "cid": 28790, + "name": "Compound_28790", + "mw": 336.91 + }, + { + "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCCC3", + "cid": 28791, + "name": "Compound_28791", + "mw": 300.45 + }, + { + "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", + "cid": 28792, + "name": "Compound_28792", + "mw": 365.52 + }, + { + "smiles": "CC1=C(C(=O)NC1=O)C", + "cid": 28793, + "name": "Compound_28793", + "mw": 125.13 + }, + { + "smiles": "C1CCC(CC1)N=C(N)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 28794, + "name": "Compound_28794", + "mw": 286.21 + }, + { + "smiles": "CCN=C(N)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 28795, + "name": "Compound_28795", + "mw": 232.11 + }, + { + "smiles": "CNC(=NC)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 28796, + "name": "Compound_28796", + "mw": 232.11 + }, + { + "smiles": "CCCNC(=NCCC)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 28797, + "name": "Compound_28797", + "mw": 288.22 + }, + { + "smiles": "CC(C)NC(=NC(C)C)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 28798, + "name": "Compound_28798", + "mw": 288.22 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(N)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 28799, + "name": "Compound_28799", + "mw": 294.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCCN2C", + "cid": 28800, + "name": "Compound_28800", + "mw": 282.77 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCCN2C", + "cid": 28801, + "name": "Compound_28801", + "mw": 262.35 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)OCC)C(C(C)NC(C)C)O", + "cid": 28802, + "name": "Compound_28802", + "mw": 281.4 + }, + { + "smiles": "C=CC(=O)OCCOCCOCCOCCOC(=O)C=C", + "cid": 28803, + "name": "Compound_28803", + "mw": 302.32 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3CCCCC3", + "cid": 28804, + "name": "Compound_28804", + "mw": 362.47 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CC3=CC=CC=C3.Cl.Cl", + "cid": 28805, + "name": "Compound_28805", + "mw": 457.4 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)CC3=CC=CC=C3", + "cid": 28806, + "name": "Compound_28806", + "mw": 384.48 + }, + { + "smiles": "CC=CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C", + "cid": 28807, + "name": "Compound_28807", + "mw": 276.34 + }, + { + "smiles": "CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)O", + "cid": 28809, + "name": "Compound_28809", + "mw": 252.35 + }, + { + "smiles": "C1=CC=C(C(=C1)CO)Cl", + "cid": 28810, + "name": "Compound_28810", + "mw": 142.58 + }, + { + "smiles": "C1=CC(=CC=C1CC(C#N)Cl)Cl", + "cid": 28811, + "name": "Compound_28811", + "mw": 200.07 + }, + { + "smiles": "CCC1=C(C=C(C(=C1)C)C)C", + "cid": 28812, + "name": "Compound_28812", + "mw": 148.25 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C", + "cid": 28813, + "name": "Compound_28813", + "mw": 278.35 + }, + { + "smiles": "CC(C)N1C(=O)NC(=O)N1C(C)C", + "cid": 28815, + "name": "Compound_28815", + "mw": 185.23 + }, + { + "smiles": "CCCCCCOC(=O)OC1=CC=CC=C1C(=O)O", + "cid": 28816, + "name": "Compound_28816", + "mw": 266.29 + }, + { + "smiles": "CC(C#C)O[Si](C)(C)C", + "cid": 28817, + "name": "Compound_28817", + "mw": 142.27 + }, + { + "smiles": "CC1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C=C2C", + "cid": 28818, + "name": "Compound_28818", + "mw": 230.31 + }, + { + "smiles": "C[Si](C)(CC[NH3+])C1=CC=CC=C1.[Cl-]", + "cid": 28819, + "name": "Compound_28819", + "mw": 215.8 + }, + { + "smiles": "C[Si](C)(CCN)C1=CC=CC=C1", + "cid": 28820, + "name": "Compound_28820", + "mw": 179.34 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[Se]CC(=O)O", + "cid": 28821, + "name": "Compound_28821", + "mw": 260.11 + }, + { + "smiles": "CN(C)CCOC1C2=C(C=CC3=CC=CC=C13)N=CC=C2", + "cid": 28822, + "name": "Compound_28822", + "mw": 280.37 + }, + { + "smiles": "CN(C)CCOC1C2=C(CCC3=CC=CC=C13)N=CC=C2", + "cid": 28823, + "name": "Compound_28823", + "mw": 282.39 + }, + { + "smiles": "C1CC2=C(C=CC=N2)C(C3=CC=CC=C31)O", + "cid": 28824, + "name": "Compound_28824", + "mw": 211.26 + }, + { + "smiles": "CC1=C(C(=NC(=N1)S(=O)(=O)C)Cl)Cl", + "cid": 28827, + "name": "Compound_28827", + "mw": 241.1 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CC[NH+]4CCCCC4.[Cl-]", + "cid": 28828, + "name": "Compound_28828", + "mw": 332.92 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCN4CCCCC4", + "cid": 28829, + "name": "Compound_28829", + "mw": 296.46 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCC[NH3+].[Cl-]", + "cid": 28830, + "name": "Compound_28830", + "mw": 278.83 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=CC=CC=C23)CCCN", + "cid": 28831, + "name": "Compound_28831", + "mw": 242.37 + }, + { + "smiles": "CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=O)C)C)CO", + "cid": 28832, + "name": "Compound_28832", + "mw": 308.46 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C", + "cid": 28833, + "name": "Compound_28833", + "mw": 372.76 + }, + { + "smiles": "C1CN1CC(C2=CC=CC=C2)O", + "cid": 28834, + "name": "Compound_28834", + "mw": 163.22 + }, + { + "smiles": "CCOC(=O)C(CC#C)C(=O)OCC", + "cid": 28835, + "name": "Compound_28835", + "mw": 198.22 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl", + "cid": 28837, + "name": "Compound_28837", + "mw": 334.07 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C", + "cid": 28838, + "name": "Compound_28838", + "mw": 310.69 + }, + { + "smiles": "C1CCN(C1)CN2C3=C(C=CC(=C3)Cl)OC2=O", + "cid": 28839, + "name": "Compound_28839", + "mw": 252.7 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)N(C(=O)O2)CO", + "cid": 28840, + "name": "Compound_28840", + "mw": 199.59 + }, + { + "smiles": "CCN(CC)CCN1C2=C(CCCCC2)C3=CC=CC=C31", + "cid": 28842, + "name": "Compound_28842", + "mw": 284.45 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O", + "cid": 28843, + "name": "Compound_28843", + "mw": 239.53 + }, + { + "smiles": "CN(C)CC1COC(O1)CCC2OCC(O2)CN(C)C", + "cid": 28844, + "name": "Compound_28844", + "mw": 288.39 + }, + { + "smiles": "CC1CCC(=C(C)C)C1CN(C)C", + "cid": 28845, + "name": "Compound_28845", + "mw": 181.32 + }, + { + "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[NH+]2[C@@H]1CCC2)O)O.[Cl-]", + "cid": 28846, + "name": "Compound_28846", + "mw": 319.83 + }, + { + "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1CCC2)O)O", + "cid": 28847, + "name": "Compound_28847", + "mw": 283.37 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCC(=O)COC", + "cid": 28848, + "name": "Compound_28848", + "mw": 281.31 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)C(=O)CSC", + "cid": 28849, + "name": "Compound_28849", + "mw": 297.38 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCC(=O)CCl", + "cid": 28850, + "name": "Compound_28850", + "mw": 269.73 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=CC=C2)C(F)(F)F", + "cid": 28851, + "name": "Compound_28851", + "mw": 401.77 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC", + "cid": 28852, + "name": "Compound_28852", + "mw": 252.18 + }, + { + "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 28853, + "name": "Compound_28853", + "mw": 266.21 + }, + { + "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 28854, + "name": "Compound_28854", + "mw": 328.28 + }, + { + "smiles": "CC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 28855, + "name": "Compound_28855", + "mw": 298.25 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C)C", + "cid": 28856, + "name": "Compound_28856", + "mw": 284.54 + }, + { + "smiles": "C[Si]1(CC[Si](O1)(C)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 28857, + "name": "Compound_28857", + "mw": 284.51 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)Cl", + "cid": 28858, + "name": "Compound_28858", + "mw": 253.71 + }, + { + "smiles": "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 28859, + "name": "Compound_28859", + "mw": 267.74 + }, + { + "smiles": "CC(COC(=O)C=C)([N+](=O)[O-])[N+](=O)[O-]", + "cid": 28860, + "name": "Compound_28860", + "mw": 204.14 + }, + { + "smiles": "CC1CCC(C1(C)C)C(=O)C", + "cid": 28861, + "name": "Compound_28861", + "mw": 154.25 + }, + { + "smiles": "CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C", + "cid": 28864, + "name": "Compound_28864", + "mw": 338.46 + }, + { + "smiles": "C(CCl)S(=O)(=O)O", + "cid": 28865, + "name": "Compound_28865", + "mw": 144.58 + }, + { + "smiles": "C1=CC=C(C=C1)P(=O)(O)[O-].C1=COC(=C1)C[NH3+]", + "cid": 28866, + "name": "Compound_28866", + "mw": 255.21 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4", + "cid": 28867, + "name": "Compound_28867", + "mw": 480.9 + }, + { + "smiles": "C[NH+](C)C1CCC=CC2=C1CCCC2.[Cl-]", + "cid": 28869, + "name": "Compound_28869", + "mw": 227.78 + }, + { + "smiles": "CN(C)C1CCC=CC2=C1CCCC2", + "cid": 28870, + "name": "Compound_28870", + "mw": 191.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl", + "cid": 28871, + "name": "Compound_28871", + "mw": 329.81 + }, + { + "smiles": "C[NH+](C)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", + "cid": 28873, + "name": "Compound_28873", + "mw": 328.84 + }, + { + "smiles": "CN(C)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 28874, + "name": "Compound_28874", + "mw": 292.38 + }, + { + "smiles": "C[NH2+]CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", + "cid": 28875, + "name": "Compound_28875", + "mw": 314.82 + }, + { + "smiles": "CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 28876, + "name": "Compound_28876", + "mw": 278.36 + }, + { + "smiles": "CCC1(CC(=O)C(O1)(C)CC)C", + "cid": 28877, + "name": "Compound_28877", + "mw": 170.25 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)OCOC", + "cid": 28878, + "name": "Compound_28878", + "mw": 211.22 + }, + { + "smiles": "CCOC(CN=CC1=C(C2=C(C(=C1)C)NC3=CC=CC=C32)C)OCC", + "cid": 28879, + "name": "Compound_28879", + "mw": 338.45 + }, + { + "smiles": "C[Si](C)(C)CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C", + "cid": 28880, + "name": "Compound_28880", + "mw": 322.75 + }, + { + "smiles": "CC(C[NH3+])C1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 28881, + "name": "Compound_28881", + "mw": 221.73 + }, + { + "smiles": "CC(CN)C1=CC2=CC=CC=C2C=C1", + "cid": 28882, + "name": "Compound_28882", + "mw": 185.27 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC=CC=C2", + "cid": 28883, + "name": "Compound_28883", + "mw": 336.48 + }, + { + "smiles": "CCCCCCC1=CC(=C(C=C1)O)CNC2=CC=CC=C2O", + "cid": 28884, + "name": "Compound_28884", + "mw": 299.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCOCC2)C(=O)CC3=CC=CC=C3", + "cid": 28885, + "name": "Compound_28885", + "mw": 352.48 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCCCC2)C(=O)CC3=CC=CC=C3", + "cid": 28886, + "name": "Compound_28886", + "mw": 350.51 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCN2CCCC2)C(=O)CC3=CC=CC=C3", + "cid": 28887, + "name": "Compound_28887", + "mw": 336.48 + }, + { + "smiles": "CCN(CC)CCCN(C1=C(C=CC=C1C)C)C(=O)CC2=CC=CC=C2", + "cid": 28888, + "name": "Compound_28888", + "mw": 352.52 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)CC2=CC=CC=C2", + "cid": 28889, + "name": "Compound_28889", + "mw": 324.47 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C(C)CN(C)C)C(=O)CC2=CC=CC=C2", + "cid": 28890, + "name": "Compound_28890", + "mw": 324.47 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 28891, + "name": "Compound_28891", + "mw": 499.56 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC", + "cid": 28892, + "name": "Compound_28892", + "mw": 307.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(C[NH3+])O.[Cl-]", + "cid": 28893, + "name": "Compound_28893", + "mw": 263.72 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(CN)O", + "cid": 28894, + "name": "Compound_28894", + "mw": 227.26 + }, + { + "smiles": "CC1=C(C(=NS1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", + "cid": 28896, + "name": "Compound_28896", + "mw": 486.4 + }, + { + "smiles": "CC(C1C2=C(C(=O)C[C@]1(C)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C(=O)C[C@](C6C(C)OC(=O)C)(C)O)O)OC(=O)C", + "cid": 28897, + "name": "Compound_28897", + "mw": 714.68 + }, + { + "smiles": "C[N+](C)(C)CCSC(=[NH2+])N.[Br-].[Br-]", + "cid": 28898, + "name": "Compound_28898", + "mw": 323.1 + }, + { + "smiles": "C[N+](C)(C)CCSC1=NCC[NH2+]1.[Br-].[Br-]", + "cid": 28900, + "name": "Compound_28900", + "mw": 349.14 + }, + { + "smiles": "C[N+](C)(C)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", + "cid": 28902, + "name": "Compound_28902", + "mw": 397.18 + }, + { + "smiles": "CCSC1=NS(=O)(=O)CS1", + "cid": 28904, + "name": "Compound_28904", + "mw": 197.31 + }, + { + "smiles": "CCC1=NC=C(N=C1CC)C", + "cid": 28905, + "name": "Compound_28905", + "mw": 150.22 + }, + { + "smiles": "CCC1=CN=C(C(=N1)CC)C", + "cid": 28906, + "name": "Compound_28906", + "mw": 150.22 + }, + { + "smiles": "CC[NH+](CC)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", + "cid": 28908, + "name": "Compound_28908", + "mw": 411.21 + }, + { + "smiles": "CCN(CC)CCSC1=NC2=CC=CC=C2N1", + "cid": 28909, + "name": "Compound_28909", + "mw": 249.38 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]", + "cid": 28910, + "name": "Compound_28910", + "mw": 378.48 + }, + { + "smiles": "C1CCN(C1)C(=O)C2=CC3=CC=CC=C3OC2=O", + "cid": 28912, + "name": "Compound_28912", + "mw": 243.26 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3OC2=O", + "cid": 28913, + "name": "Compound_28913", + "mw": 257.29 + }, + { + "smiles": "C1COCCN1C(=O)C2=CC3=CC=CC=C3OC2=O", + "cid": 28914, + "name": "Compound_28914", + "mw": 259.26 + }, + { + "smiles": "C1CCN(CC1)C(=O)CC2=CC3=CC=CC=C3OC2=O", + "cid": 28915, + "name": "Compound_28915", + "mw": 271.32 + }, + { + "smiles": "C1COCCN1C(=O)CC2=CC3=CC=CC=C3OC2=O", + "cid": 28916, + "name": "Compound_28916", + "mw": 273.29 + }, + { + "smiles": "C1CCN(C1)C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", + "cid": 28917, + "name": "Compound_28917", + "mw": 258.28 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", + "cid": 28918, + "name": "Compound_28918", + "mw": 272.3 + }, + { + "smiles": "C1COCCN1C(=O)C2=CC3=C(C=CC(=C3)N)OC2=O", + "cid": 28919, + "name": "Compound_28919", + "mw": 274.28 + }, + { + "smiles": "C1CCN(C1)C(=O)CC2=CC3=C(C=CC(=C3)N)OC2=O", + "cid": 28920, + "name": "Compound_28920", + "mw": 272.3 + }, + { + "smiles": "C1CCN(CC1)C(=O)CC2=CC3=C(C=CC(=C3)N)OC2=O", + "cid": 28921, + "name": "Compound_28921", + "mw": 286.33 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC2=CC=CC=C2OC1=O", + "cid": 28922, + "name": "Compound_28922", + "mw": 245.28 + }, + { + "smiles": "CC1=CC(=CC=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 28923, + "name": "Compound_28923", + "mw": 256.35 + }, + { + "smiles": "CC1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 28924, + "name": "Compound_28924", + "mw": 256.35 + }, + { + "smiles": "C[Si](C)(C)N1C=CN=C1", + "cid": 28925, + "name": "Compound_28925", + "mw": 140.26 + }, + { + "smiles": "C#CCN(CC#C)C1=CC=CC=C1", + "cid": 28926, + "name": "Compound_28926", + "mw": 169.23 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2", + "cid": 28927, + "name": "Compound_28927", + "mw": 260.29 + }, + { + "smiles": "CC(C)(C)[Si](C)(C)Cl", + "cid": 28928, + "name": "Compound_28928", + "mw": 150.72 + }, + { + "smiles": "CCNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 28929, + "name": "Compound_28929", + "mw": 240.31 + }, + { + "smiles": "CC1(C2CCC1C(=C)C2)C", + "cid": 28930, + "name": "Compound_28930", + "mw": 136.24 + }, + { + "smiles": "C1CCN(CC1)CCC2OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl", + "cid": 28931, + "name": "Compound_28931", + "mw": 387.91 + }, + { + "smiles": "C1CCN(CC1)CCC2OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 28932, + "name": "Compound_28932", + "mw": 351.45 + }, + { + "smiles": "CN(C)N1C2=CC=CC=C2C(C1=O)(CCN)C3=CC=CC=C3", + "cid": 28933, + "name": "Compound_28933", + "mw": 295.39 + }, + { + "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)OC)N", + "cid": 28934, + "name": "Compound_28934", + "mw": 225.24 + }, + { + "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)I)Cl", + "cid": 28935, + "name": "Compound_28935", + "mw": 413.0 + }, + { + "smiles": "CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O", + "cid": 28936, + "name": "Compound_28936", + "mw": 428.12 + }, + { + "smiles": "CCCCC=CCCO", + "cid": 28937, + "name": "Compound_28937", + "mw": 128.21 + }, + { + "smiles": "C1CCN(C1)C(=O)CC2=CC3=CC=CC=C3OC2=O", + "cid": 28938, + "name": "Compound_28938", + "mw": 257.29 + }, + { + "smiles": "CCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]", + "cid": 28939, + "name": "Compound_28939", + "mw": 350.43 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C(COC)C=C", + "cid": 28941, + "name": "Compound_28941", + "mw": 235.28 + }, + { + "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NC", + "cid": 28942, + "name": "Compound_28942", + "mw": 192.22 + }, + { + "smiles": "CCNC1=CC=C(C=CC1=O)NC(=O)C", + "cid": 28943, + "name": "Compound_28943", + "mw": 206.24 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C(=O)C=C1)NC(=O)CN(CC)CC", + "cid": 28944, + "name": "Compound_28944", + "mw": 362.47 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", + "cid": 28945, + "name": "Compound_28945", + "mw": 377.31 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)CCNC2=CC=CC=CC2=O", + "cid": 28946, + "name": "Compound_28946", + "mw": 304.39 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=CC1=O", + "cid": 28947, + "name": "Compound_28947", + "mw": 193.2 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", + "cid": 28948, + "name": "Compound_28948", + "mw": 293.24 + }, + { + "smiles": "CCN(CC)CCNC1=CC=CC=CC1=O", + "cid": 28949, + "name": "Compound_28949", + "mw": 220.32 + }, + { + "smiles": "CC(C)[NH+](CC[NH2+]C1=CC=CC=CC1=O)C(C)C.[Cl-].[Cl-]", + "cid": 28950, + "name": "Compound_28950", + "mw": 321.29 + }, + { + "smiles": "CC(C)N(CCNC1=CC=CC=CC1=O)C(C)C", + "cid": 28951, + "name": "Compound_28951", + "mw": 248.37 + }, + { + "smiles": "C1COCC[NH+]1CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", + "cid": 28952, + "name": "Compound_28952", + "mw": 307.22 + }, + { + "smiles": "C1COCCN1CCNC2=CC=CC=CC2=O", + "cid": 28953, + "name": "Compound_28953", + "mw": 234.3 + }, + { + "smiles": "C1CC[NH+](CC1)CC[NH2+]C2=CC=CC=CC2=O.[Cl-].[Cl-]", + "cid": 28954, + "name": "Compound_28954", + "mw": 305.25 + }, + { + "smiles": "C1CCN(CC1)CCNC2=CC=CC=CC2=O", + "cid": 28955, + "name": "Compound_28955", + "mw": 232.33 + }, + { + "smiles": "C[NH+](C)CCC[NH2+]C1=CC=CC=CC1=O.[Cl-].[Cl-]", + "cid": 28956, + "name": "Compound_28956", + "mw": 279.21 + }, + { + "smiles": "CN(C)CCCNC1=CC=CC=CC1=O", + "cid": 28957, + "name": "Compound_28957", + "mw": 206.29 + }, + { + "smiles": "CC(=O)NC1=CC=C(C(=O)C=C1)NCCN2CCOCC2", + "cid": 28958, + "name": "Compound_28958", + "mw": 291.35 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4(C(C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O", + "cid": 28960, + "name": "Compound_28960", + "mw": 1272.45 + }, + { + "smiles": "C(=O)NC=O", + "cid": 28961, + "name": "Compound_28961", + "mw": 73.05 + }, + { + "smiles": "CCCCC#CCC#CCCCCCCCCC(=O)OC", + "cid": 28962, + "name": "Compound_28962", + "mw": 290.45 + }, + { + "smiles": "C=CCC#CCCCCCCCCCCCCCO", + "cid": 28963, + "name": "Compound_28963", + "mw": 264.45 + }, + { + "smiles": "COC1=NC(=NC(=N1)C2=CC=CC=C2)OC", + "cid": 28964, + "name": "Compound_28964", + "mw": 217.23 + }, + { + "smiles": "CCC(C)CCC(=O)C", + "cid": 28965, + "name": "Compound_28965", + "mw": 128.21 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)N)C45CC6CC(C4)CC(C6)(C5)N", + "cid": 28966, + "name": "Compound_28966", + "mw": 300.49 + }, + { + "smiles": "CNC12CC3CC(C1)CC(C3)(C2)C45CC6CC(C4)CC(C6)(C5)NC", + "cid": 28967, + "name": "Compound_28967", + "mw": 328.54 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2", + "cid": 28968, + "name": "Compound_28968", + "mw": 210.28 + }, + { + "smiles": "C1=C(C=C(C=C1CCCl)CCCl)CCCl", + "cid": 28969, + "name": "Compound_28969", + "mw": 265.61 + }, + { + "smiles": "C1CC(C1C[NH3+])C[NH3+].C(C(=O)[O-])Cl.C(C(=O)[O-])Cl", + "cid": 28970, + "name": "Compound_28970", + "mw": 303.19 + }, + { + "smiles": "C1CC(C1CN)CN", + "cid": 28971, + "name": "Compound_28971", + "mw": 114.19 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)CC[NH+](C)C.[Cl-]", + "cid": 28972, + "name": "Compound_28972", + "mw": 340.85 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)CCN(C)C", + "cid": 28973, + "name": "Compound_28973", + "mw": 304.39 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=C(C2=C1C=CC(=C2)OC)C(=O)OCC)C.[Cl-]", + "cid": 28974, + "name": "Compound_28974", + "mw": 368.91 + }, + { + "smiles": "CCN(CC)CCN1C(=C(C2=C1C=CC(=C2)OC)C(=O)OCC)C", + "cid": 28975, + "name": "Compound_28975", + "mw": 332.44 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C.[Cl-]", + "cid": 28976, + "name": "Compound_28976", + "mw": 416.95 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C", + "cid": 28977, + "name": "Compound_28977", + "mw": 380.49 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)C)C.[Cl-]", + "cid": 28978, + "name": "Compound_28978", + "mw": 430.98 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)C)C", + "cid": 28979, + "name": "Compound_28979", + "mw": 394.52 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C.[Cl-]", + "cid": 28980, + "name": "Compound_28980", + "mw": 368.91 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C", + "cid": 28981, + "name": "Compound_28981", + "mw": 332.44 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC[NH+](C)C)C)C.[Cl-]", + "cid": 28982, + "name": "Compound_28982", + "mw": 340.85 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCCN(C)C)C)C", + "cid": 28983, + "name": "Compound_28983", + "mw": 304.39 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=CC=C3C.[Cl-]", + "cid": 28984, + "name": "Compound_28984", + "mw": 445.0 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=CC=C3C", + "cid": 28985, + "name": "Compound_28985", + "mw": 408.54 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)C)C)C3=CC=C(C=C3)C.[Cl-]", + "cid": 28986, + "name": "Compound_28986", + "mw": 414.98 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)C)C)C3=CC=C(C=C3)C", + "cid": 28987, + "name": "Compound_28987", + "mw": 378.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCC[NH3+].[Cl-]", + "cid": 28988, + "name": "Compound_28988", + "mw": 210.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCN", + "cid": 28989, + "name": "Compound_28989", + "mw": 174.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCC[NH3+].[Cl-]", + "cid": 28990, + "name": "Compound_28990", + "mw": 224.73 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCN", + "cid": 28991, + "name": "Compound_28991", + "mw": 188.27 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl", + "cid": 28992, + "name": "Compound_28992", + "mw": 320.16 + }, + { + "smiles": "C(CS)[NH2+]CC(C(C[NH2+]CCS)O)O.[Cl-].[Cl-]", + "cid": 28993, + "name": "Compound_28993", + "mw": 313.32 + }, + { + "smiles": "C(CS)NCC(C(CNCCS)O)O", + "cid": 28994, + "name": "Compound_28994", + "mw": 240.39 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", + "cid": 28995, + "name": "Compound_28995", + "mw": 310.95 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3CC2", + "cid": 28996, + "name": "Compound_28996", + "mw": 237.3 + }, + { + "smiles": "COC1=C(C(=C(C(=C1)C=O)Cl)Cl)O", + "cid": 28998, + "name": "Compound_28998", + "mw": 221.04 + }, + { + "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC", + "cid": 28999, + "name": "Compound_28999", + "mw": 446.63 + }, + { + "smiles": "COC1=C(C=C(C(=C1)C=O)Cl)O", + "cid": 29000, + "name": "Compound_29000", + "mw": 186.59 + }, + { + "smiles": "CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 29002, + "name": "Compound_29002", + "mw": 754.07 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 29004, + "name": "Compound_29004", + "mw": 810.17 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1N=NC2=CC=CC=C2", + "cid": 29006, + "name": "Compound_29006", + "mw": 254.29 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)OCOCC#C", + "cid": 29007, + "name": "Compound_29007", + "mw": 235.24 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCC", + "cid": 29008, + "name": "Compound_29008", + "mw": 326.56 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCC", + "cid": 29009, + "name": "Compound_29009", + "mw": 340.59 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC", + "cid": 29010, + "name": "Compound_29010", + "mw": 382.67 + }, + { + "smiles": "C1=CC(=CC=C1CO)I", + "cid": 29012, + "name": "Compound_29012", + "mw": 234.04 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Cl)Cl", + "cid": 29013, + "name": "Compound_29013", + "mw": 225.9 + }, + { + "smiles": "CCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-]", + "cid": 29014, + "name": "Compound_29014", + "mw": 613.8 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 29016, + "name": "Compound_29016", + "mw": 641.85 + }, + { + "smiles": "CCN(CC)C(=O)SCC(=C)Cl", + "cid": 29018, + "name": "Compound_29018", + "mw": 207.73 + }, + { + "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)Cl)Cl)C)F", + "cid": 29019, + "name": "Compound_29019", + "mw": 445.36 + }, + { + "smiles": "CC[Si](C)(CC)C=C", + "cid": 29020, + "name": "Compound_29020", + "mw": 128.29 + }, + { + "smiles": "CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29021, + "name": "Compound_29021", + "mw": 227.13 + }, + { + "smiles": "CCCC=CCCC(=O)O", + "cid": 29022, + "name": "Compound_29022", + "mw": 142.2 + }, + { + "smiles": "CC(CCCC#N)N", + "cid": 29023, + "name": "Compound_29023", + "mw": 112.18 + }, + { + "smiles": "CCOC(=O)C(=C(C)C1=CC=CC=C1)C#N", + "cid": 29024, + "name": "Compound_29024", + "mw": 215.25 + }, + { + "smiles": "CC1=CC(=O)C2CC1C2(C)C", + "cid": 29025, + "name": "Compound_29025", + "mw": 150.22 + }, + { + "smiles": "C1CC2CCC1CN(C2)C(=O)CI", + "cid": 29026, + "name": "Compound_29026", + "mw": 293.15 + }, + { + "smiles": "CCCCCNC(=O)SC1=CC=CC=C1", + "cid": 29027, + "name": "Compound_29027", + "mw": 223.34 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1OC(=O)NC", + "cid": 29028, + "name": "Compound_29028", + "mw": 224.22 + }, + { + "smiles": "CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl", + "cid": 29029, + "name": "Compound_29029", + "mw": 424.99 + }, + { + "smiles": "C1=CC=C(C=C1)CCCC=O", + "cid": 29030, + "name": "Compound_29030", + "mw": 148.2 + }, + { + "smiles": "CC(C(CCl)Cl)Cl", + "cid": 29031, + "name": "Compound_29031", + "mw": 161.46 + }, + 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"CCN1C(=CC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5.[I-]", + "cid": 29040, + "name": "Compound_29040", + "mw": 592.57 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C=O)Cl", + "cid": 29042, + "name": "Compound_29042", + "mw": 166.61 + }, + { + "smiles": "CCCCCCCCCCSCCCSCCCCCCCCCC", + "cid": 29043, + "name": "Compound_29043", + "mw": 388.77 + }, + { + "smiles": "CCSCCOC=C", + "cid": 29044, + "name": "Compound_29044", + "mw": 132.23 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N", + "cid": 29045, + "name": "Compound_29045", + "mw": 269.31 + }, + { + "smiles": "CN1CCCCC1COC2C3=C(CCC4=CC=CC=C24)N=CC=C3", + "cid": 29046, + "name": "Compound_29046", + "mw": 322.45 + }, + { + "smiles": "CN(C)C1=CC=C(C2=[N+](ON=C12)[O-])[N+](=O)[O-]", + "cid": 29047, + "name": "Compound_29047", + "mw": 224.18 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", + "cid": 29048, + "name": "Compound_29048", + "mw": 289.27 + }, + { + "smiles": "CC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]", + "cid": 29049, + "name": "Compound_29049", + "mw": 195.13 + }, + { + "smiles": "C1=C(C2=NO[N+](=C2C(=C1)Cl)[O-])[N+](=O)[O-]", + "cid": 29050, + "name": "Compound_29050", + "mw": 215.55 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O", + "cid": 29051, + "name": "Compound_29051", + "mw": 1085.16 + }, + { + "smiles": "COC1=CC2=C(C=C1)OCC=C2", + "cid": 29052, + "name": "Compound_29052", + "mw": 162.19 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)N)C45CC6CC(C4)CC(C6)(C5)N.Cl.Cl", + "cid": 29053, + "name": "Compound_29053", + "mw": 373.41 + }, + { + "smiles": "CNC12CC3CC(C1)CC(C3)(C2)C45CC6CC(C4)CC(C6)(C5)NC.Cl.Cl", + "cid": 29054, + "name": "Compound_29054", + "mw": 401.47 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)C.[Cl-]", + "cid": 29055, + "name": "Compound_29055", + "mw": 354.88 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C)C", + "cid": 29056, + "name": "Compound_29056", + "mw": 318.42 + }, + { + "smiles": "COC(=O)C1=CC(=O)C2=CC=CC=C2O1", + "cid": 29057, + "name": "Compound_29057", + "mw": 204.18 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O", + "cid": 29058, + "name": "Compound_29058", + "mw": 504.66 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C1=CC=CC=C1", + "cid": 29059, + "name": "Compound_29059", + "mw": 298.61 + }, + { + "smiles": "CCCCCC=CCO", + "cid": 29060, + "name": "Compound_29060", + "mw": 128.21 + }, + { + "smiles": "CCNN.Cl", + "cid": 29061, + "name": "Compound_29061", + "mw": 96.56 + }, + { + "smiles": "CCNN", + "cid": 29062, + "name": "Compound_29062", + "mw": 60.1 + }, + { + "smiles": "CC[Si](CC)(CC)OCCN", + "cid": 29063, + "name": "Compound_29063", + "mw": 175.35 + }, + { + "smiles": "CC1=C2C(=CC3=CC4=CC=CC=C4C=C3C2=CC=C1)C", + "cid": 29064, + "name": "Compound_29064", + "mw": 256.35 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=C[NH+]=CN2.[Cl-]", + "cid": 29065, + "name": "Compound_29065", + "mw": 328.75 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CN=CN2", + "cid": 29066, + "name": "Compound_29066", + "mw": 292.29 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCC2=C[NH+]=CN2)Cl.[Cl-]", + "cid": 29067, + "name": "Compound_29067", + "mw": 273.12 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCC2=CN=CN2)Cl", + "cid": 29068, + "name": "Compound_29068", + "mw": 236.66 + }, + { + "smiles": "C1CN=C(C2=CC=CC=C21)COC3=CC=C(C=C3)Cl", + "cid": 29069, + "name": "Compound_29069", + "mw": 271.75 + }, + { + "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 29070, + "name": "Compound_29070", + "mw": 363.45 + }, + { + "smiles": "CN1CC[C@H]2[C@@H](C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 29071, + "name": "Compound_29071", + "mw": 363.45 + }, + { + "smiles": "CCCCCC[Hg]Br", + "cid": 29072, + "name": "Compound_29072", + "mw": 365.66 + }, + { + "smiles": "CC1=CCC2(CC1)C(=C)CCCC2(C)C", + "cid": 29073, + "name": "Compound_29073", + "mw": 204.36 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+](=O)[O-]", + "cid": 29074, + "name": "Compound_29074", + "mw": 342.4 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC=C", + "cid": 29075, + "name": "Compound_29075", + "mw": 266.51 + }, + { + "smiles": "CSC1=CC=CC=N1", + "cid": 29076, + "name": "Compound_29076", + "mw": 125.2 + }, + { + "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC(=C(C=C32)OC)OC", + "cid": 29077, + "name": "Compound_29077", + "mw": 373.47 + }, + { + "smiles": "CC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29079, + "name": "Compound_29079", + "mw": 240.17 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)N=CS3", + "cid": 29080, + "name": "Compound_29080", + "mw": 282.37 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)SC=N3", + "cid": 29081, + "name": "Compound_29081", + "mw": 282.37 + }, + { + "smiles": "CCC(=O)NN1CC2=CC=CC=C2OC1=O", + "cid": 29082, + "name": "Compound_29082", + "mw": 220.23 + }, + { + "smiles": "C1C2=CC=CC=C2OC(=O)N1CC(=O)N", + "cid": 29083, + "name": "Compound_29083", + "mw": 206.2 + }, + { + "smiles": "CC1C2=CC=CC=C2OC(=O)N1CC(=O)N", + "cid": 29084, + "name": "Compound_29084", + "mw": 220.23 + }, + { + "smiles": "C1C2=CC=CC=C2OC(=S)N1CC(=O)N", + "cid": 29085, + "name": "Compound_29085", + "mw": 222.27 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)N(C)C", + "cid": 29086, + "name": "Compound_29086", + "mw": 296.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(OC(=N2)N(CCO)CCO)C3=CC=CC=C3", + "cid": 29088, + "name": "Compound_29088", + "mw": 324.38 + }, + { + "smiles": "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O", + "cid": 29089, + "name": "Compound_29089", + "mw": 897.77 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])[O-])Br)Br)[N+](=O)[O-])C(=O)[O-].[Na+].[Na+]", + "cid": 29090, + "name": "Compound_29090", + "mw": 624.06 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])O)Br)Br)[N+](=O)[O-])C(=O)O", + "cid": 29091, + "name": "Compound_29091", + "mw": 580.1 + }, + { + "smiles": "CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[Cl-]", + "cid": 29092, + "name": "Compound_29092", + "mw": 339.83 + }, + { + "smiles": "CCN1C(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5.[I-]", + "cid": 29094, + "name": "Compound_29094", + "mw": 566.53 + }, + { + "smiles": "CC(CCCC(C)(C)O)C=C", + "cid": 29096, + "name": "Compound_29096", + "mw": 156.27 + }, + { + "smiles": "CC(CC#CC(C)(C)O)O", + "cid": 29098, + "name": "Compound_29098", + "mw": 142.2 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)OCC[NH+](C)C.[Cl-]", + "cid": 29099, + "name": "Compound_29099", + "mw": 319.88 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)OCCN(C)C", + "cid": 29100, + "name": "Compound_29100", + "mw": 283.42 + }, + { + "smiles": "CN1C=C(C2=C1C=CC=C2OP(=O)(O)O)CCN(C)C", + "cid": 29101, + "name": "Compound_29101", + "mw": 298.28 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2Cl.[Cl-]", + "cid": 29102, + "name": "Compound_29102", + "mw": 326.27 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2Cl", + "cid": 29103, + "name": "Compound_29103", + "mw": 289.81 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 29104, + "name": "Compound_29104", + "mw": 360.71 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl", + "cid": 29105, + "name": "Compound_29105", + "mw": 324.25 + }, + { + "smiles": "CC(C)NCC(C)CC1=CNC2=C1C=C(C=C2)OC", + "cid": 29106, + "name": "Compound_29106", + "mw": 260.38 + }, + { + "smiles": "CC(C)C(C1=CNC2=C1C=C(C=C2OC)OC)NC(C)C", + "cid": 29107, + "name": "Compound_29107", + "mw": 290.41 + }, + { + "smiles": "C(C(C(Cl)Cl)Cl)Cl", + "cid": 29108, + "name": "Compound_29108", + "mw": 181.88 + }, + { + "smiles": "C1C(=O)NC2=C(S1)N=CC=C2", + "cid": 29110, + "name": "Compound_29110", + "mw": 166.21 + }, + { + "smiles": "CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC", + "cid": 29112, + "name": "Compound_29112", + "mw": 417.55 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC=C4C(=O)C3=O", + "cid": 29113, + "name": "Compound_29113", + "mw": 258.28 + }, + { + "smiles": "CC(=O)[O-].C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+]", + "cid": 29114, + "name": "Compound_29114", + "mw": 340.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)NC=C3CCN", + "cid": 29115, + "name": "Compound_29115", + "mw": 280.33 + }, + { + "smiles": "CCCCC=CC(C)(C)O", + "cid": 29116, + "name": "Compound_29116", + "mw": 142.24 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)S(=O)(=O)O", + "cid": 29117, + "name": "Compound_29117", + "mw": 214.29 + }, + { + "smiles": "CC(=NNC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 29118, + "name": "Compound_29118", + "mw": 266.28 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)SCC2=NNN=N2", + "cid": 29120, + "name": "Compound_29120", + "mw": 226.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C=NC=C3)N", + "cid": 29122, + "name": "Compound_29122", + "mw": 252.32 + }, + { + "smiles": "C1=CC=C(C=C1)C(C[NH2+]C2=C(C=[NH+]C=C2)N)O.[Cl-].[Cl-]", + "cid": 29123, + "name": "Compound_29123", + "mw": 302.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNC2=C(C=NC=C2)N)O", + "cid": 29124, + "name": "Compound_29124", + "mw": 229.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C=CC=N3)N", + "cid": 29126, + "name": "Compound_29126", + "mw": 252.32 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C)O", + "cid": 29127, + "name": "Compound_29127", + "mw": 552.66 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)NC(=O)O", + "cid": 29128, + "name": "Compound_29128", + "mw": 177.16 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC[NH+](C)C.[Cl-]", + "cid": 29129, + "name": "Compound_29129", + "mw": 347.93 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCN(C)C", + "cid": 29130, + "name": "Compound_29130", + "mw": 311.47 + }, + { + "smiles": "C#CCOC1=CC=CC2=CC=CC=C21", + "cid": 29132, + "name": "Compound_29132", + "mw": 182.22 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C(=N)N", + "cid": 29134, + "name": "Compound_29134", + "mw": 297.4 + }, + { + "smiles": "C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC3C(C(CC(O3)C)[N+](C)(C)[O-])O)C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C", + "cid": 29135, + "name": "Compound_29135", + "mw": 787.94 + }, + { + "smiles": "CN(C1=CC(=CC=C1)OC)N=O", + "cid": 29136, + "name": "Compound_29136", + "mw": 166.18 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl", + "cid": 29137, + "name": "Compound_29137", + "mw": 381.86 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CC[NH2+]2)O)O.[Cl-]", + "cid": 29138, + "name": "Compound_29138", + "mw": 381.86 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2SC=N3", + "cid": 29139, + "name": "Compound_29139", + "mw": 282.37 + }, + { + "smiles": "C1=CC(=CC=C1C(C(=O)N)O)Cl", + "cid": 29140, + "name": "Compound_29140", + "mw": 185.61 + }, + { + "smiles": "C(C(C(C(C(CCl)Cl)Cl)Cl)Cl)Cl", + "cid": 29141, + "name": "Compound_29141", + "mw": 292.85 + }, + { + "smiles": "CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl", + "cid": 29142, + "name": "Compound_29142", + "mw": 283.16 + }, + { + "smiles": "C1=CC(=CC(=C1)P(=O)(C2=CC=CC(=C2)[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 29143, + "name": "Compound_29143", + "mw": 308.19 + }, + { + "smiles": "COC(=O)[C@H](CS)[NH3+].[Cl-]", + "cid": 29144, + "name": "Compound_29144", + "mw": 171.65 + }, + { + "smiles": "COC(=O)[C@H](CS)N", + "cid": 29145, + "name": "Compound_29145", + "mw": 135.19 + }, + { + "smiles": "C1=CC(=CC=C1C[NH3+])[N+](=O)[O-].[Cl-]", + "cid": 29146, + "name": "Compound_29146", + "mw": 188.61 + }, + { + "smiles": "C1=CC(=CC=C1CN)[N+](=O)[O-]", + "cid": 29147, + "name": "Compound_29147", + "mw": 152.15 + }, + { + "smiles": "CN(C1=CC(=CC=C1)[N+](=O)[O-])N=O", + "cid": 29148, + "name": "Compound_29148", + "mw": 181.15 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C)C", + "cid": 29149, + "name": "Compound_29149", + "mw": 420.76 + }, + { + "smiles": "C(=C(Cl)Cl)=C(Cl)Cl", + "cid": 29150, + "name": "Compound_29150", + "mw": 177.84 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 29151, + "name": "Compound_29151", + "mw": 326.27 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", + "cid": 29152, + "name": "Compound_29152", + "mw": 289.81 + }, + { + "smiles": "C1=CC=C(C(=C1)SCC(=O)O)Cl", + "cid": 29153, + "name": "Compound_29153", + "mw": 202.66 + }, + { + "smiles": "COC1=C(C=C(C=C1)Br)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 29155, + "name": "Compound_29155", + "mw": 377.54 + }, + { + "smiles": "COC1=C(C=C(C=C1)Br)CN(CCCl)CCCl", + "cid": 29156, + "name": "Compound_29156", + "mw": 341.08 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)Br)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 29157, + "name": "Compound_29157", + "mw": 391.56 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)Br)CN(CCCl)CCCl", + "cid": 29158, + "name": "Compound_29158", + "mw": 355.1 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=CN=C3", + "cid": 29159, + "name": "Compound_29159", + "mw": 181.19 + }, + { + "smiles": "CC1(C=CC2=CC=CC=C21)C", + "cid": 29160, + "name": "Compound_29160", + "mw": 144.22 + }, + { + "smiles": "CCCCCOCCCC", + "cid": 29161, + "name": "Compound_29161", + "mw": 144.26 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)OC)C3=C1C(=O)CCC3.[Cl-]", + "cid": 29162, + "name": "Compound_29162", + "mw": 322.84 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)C3=C1C(=O)CCC3", + "cid": 29163, + "name": "Compound_29163", + "mw": 286.38 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)C)C3=C1C(=O)CCC3.[Cl-]", + "cid": 29164, + "name": "Compound_29164", + "mw": 334.89 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)C)C3=C1C(=O)CCC3", + "cid": 29165, + "name": "Compound_29165", + "mw": 298.43 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1C(=O)CCC3.[Cl-]", + "cid": 29166, + "name": "Compound_29166", + "mw": 355.31 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1C(=O)CCC3", + "cid": 29167, + "name": "Compound_29167", + "mw": 318.85 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]", + "cid": 29168, + "name": "Compound_29168", + "mw": 306.84 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C(=O)CCC3", + "cid": 29169, + "name": "Compound_29169", + "mw": 270.38 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CCC[NH+](C)C.[Cl-]", + "cid": 29170, + "name": "Compound_29170", + "mw": 320.86 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CCCN(C)C", + "cid": 29171, + "name": "Compound_29171", + "mw": 284.4 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=CC=CC=C31.[Cl-]", + "cid": 29172, + "name": "Compound_29172", + "mw": 292.85 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=CC=CC=C31", + "cid": 29173, + "name": "Compound_29173", + "mw": 256.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]", + "cid": 29174, + "name": "Compound_29174", + "mw": 378.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C", + "cid": 29175, + "name": "Compound_29175", + "mw": 342.44 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]", + "cid": 29176, + "name": "Compound_29176", + "mw": 392.93 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C", + "cid": 29177, + "name": "Compound_29177", + "mw": 356.47 + }, + { + "smiles": "CCCC(C)C(=O)C(C)C", + "cid": 29178, + "name": "Compound_29178", + "mw": 142.24 + }, + { + "smiles": "CCC(C)OC(C)C", + "cid": 29179, + "name": "Compound_29179", + "mw": 116.2 + }, + { + "smiles": "CCCC12COP(OC1)OC2", + "cid": 29180, + "name": "Compound_29180", + "mw": 176.15 + }, + { + "smiles": "C[NH+](C)CCC1=CSC2=CC=CC=C21.[Cl-]", + "cid": 29181, + "name": "Compound_29181", + "mw": 241.79 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", + "cid": 29182, + "name": "Compound_29182", + "mw": 823.16 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN=C(N)N", + "cid": 29184, + "name": "Compound_29184", + "mw": 283.38 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN=C(N)N", + "cid": 29186, + "name": "Compound_29186", + "mw": 283.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC(=NO)N", + "cid": 29188, + "name": "Compound_29188", + "mw": 256.3 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 29191, + "name": "Compound_29191", + "mw": 392.28 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)N(C)C", + "cid": 29193, + "name": "Compound_29193", + "mw": 250.34 + }, + { + "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]", + "cid": 29194, + "name": "Compound_29194", + "mw": 275.1 + }, + { + "smiles": "CC=CC(C)C(=C)C", + "cid": 29198, + "name": "Compound_29198", + "mw": 110.2 + }, + { + "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", + "cid": 29199, + "name": "Compound_29199", + "mw": 940.74 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", + "cid": 29201, + "name": "Compound_29201", + "mw": 884.63 + }, + { + "smiles": "C[N+](C)(CCCCCCCC[N+](C)(C)CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", + "cid": 29203, + "name": "Compound_29203", + "mw": 912.68 + }, + { + "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)N)C3=CC=C(C=C3)N", + "cid": 29205, + "name": "Compound_29205", + "mw": 255.28 + }, + { + "smiles": "CC1N(C(=O)C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 29206, + "name": "Compound_29206", + "mw": 273.72 + }, + { + "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 29207, + "name": "Compound_29207", + "mw": 270.24 + }, + { + "smiles": "CC1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)Cl", + "cid": 29208, + "name": "Compound_29208", + "mw": 273.72 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC.OP(=O)(O)[O-]", + "cid": 29209, + "name": "Compound_29209", + "mw": 378.36 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC", + "cid": 29210, + "name": "Compound_29210", + "mw": 280.37 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC(C)Br)Br", + "cid": 29211, + "name": "Compound_29211", + "mw": 370.04 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C", + "cid": 29212, + "name": "Compound_29212", + "mw": 314.42 + }, + { + "smiles": "COC=C(C1=CC=CC=C1)Cl", + "cid": 29213, + "name": "Compound_29213", + "mw": 168.62 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C=C2CC[NH3+])CC3=CC=CC=C3.[Cl-]", + "cid": 29214, + "name": "Compound_29214", + "mw": 316.83 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C=C2CCN)CC3=CC=CC=C3", + "cid": 29215, + "name": "Compound_29215", + "mw": 280.37 + }, + { + "smiles": "CNC(=O)N(C)C1=NC2=CC=CC=C2S1", + "cid": 29216, + "name": "Compound_29216", + "mw": 221.29 + }, + { + "smiles": "C1CCC(C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3CCCC3", + "cid": 29217, + "name": "Compound_29217", + "mw": 302.37 + }, + { + "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C", + "cid": 29218, + "name": "Compound_29218", + "mw": 278.35 + }, + { + "smiles": "CC1C(C23C(=O)C4=C(C(C2(O3)C(C1(C(=O)C5C(O5)C)O)O)O)C(=CC=C4)O)O", + "cid": 29219, + "name": "Compound_29219", + "mw": 392.36 + }, + { + "smiles": "C1=CC2=C(C(=C1)S(=O)(=O)Cl)N=CC=C2", + "cid": 29220, + "name": "Compound_29220", + "mw": 227.67 + }, + { + "smiles": "CC1=NOC(=C1)C2=CC=[N+](C=C2)C.[Cl-]", + "cid": 29221, + "name": "Compound_29221", + "mw": 210.66 + }, + { + "smiles": "CN(C)CCCN1C2CCCCC2CC3=CC=CC=C31", + "cid": 29224, + "name": "Compound_29224", + "mw": 272.44 + }, + { + "smiles": "CNCCCN1C2CCCCC2CC3=CC=CC=C31", + "cid": 29226, + "name": "Compound_29226", + "mw": 258.41 + }, + { + "smiles": "CCC(CC)(C#N)C(=O)N", + "cid": 29227, + "name": "Compound_29227", + "mw": 140.19 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl", + "cid": 29228, + "name": "Compound_29228", + "mw": 226.45 + }, + { + "smiles": "C(C(CBr)OP(=O)(OC(CBr)CBr)OC(CBr)CBr)Br", + "cid": 29229, + "name": "Compound_29229", + "mw": 697.61 + }, + { + "smiles": "COC(=O)C1C2CCC(N2)CC1C(=O)OC3=CC=CC=C3", + "cid": 29230, + "name": "Compound_29230", + "mw": 289.33 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]", + "cid": 29231, + "name": "Compound_29231", + "mw": 630.98 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O", + "cid": 29232, + "name": "Compound_29232", + "mw": 594.52 + }, + { + "smiles": "CC(=O)OC1=C(C2=C(C[C@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)C", + "cid": 29233, + "name": "Compound_29233", + "mw": 351.4 + }, + { + "smiles": "C1CCOC(C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl", + "cid": 29234, + "name": "Compound_29234", + "mw": 348.81 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3.[Br-]", + "cid": 29235, + "name": "Compound_29235", + "mw": 434.37 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 29236, + "name": "Compound_29236", + "mw": 353.46 + }, + { + "smiles": "COC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3", + "cid": 29237, + "name": "Compound_29237", + "mw": 408.41 + }, + { + "smiles": "C=C(C=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 29238, + "name": "Compound_29238", + "mw": 270.63 + }, + { + "smiles": "CCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCC.[Br-].[Br-]", + "cid": 29239, + "name": "Compound_29239", + "mw": 446.36 + }, + { + "smiles": "CCN(CC)C(=S)[S-].[Tl+]", + "cid": 29241, + "name": "Compound_29241", + "mw": 352.66 + }, + { + "smiles": "C[C@H]1CC2C3C[C@@H]4[C@](C3(CC([C@@]2(C5(C1=CC(=O)CC5)C)F)O)C)(OC(O4)(C)C)C(=O)CO", + "cid": 29242, + "name": "Compound_29242", + "mw": 450.55 + }, + { + "smiles": "C1CN(C(=O)NC1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 29243, + "name": "Compound_29243", + "mw": 248.23 + }, + { + "smiles": "C1=CC2=[N+](ON=C2C(=C1)[N+](=O)[O-])[O-]", + "cid": 29244, + "name": "Compound_29244", + "mw": 181.11 + }, + { + "smiles": "C1=CC=C(C(=C1)CO)C2=CC=CC=C2C(=O)O", + "cid": 29245, + "name": "Compound_29245", + "mw": 228.25 + }, + { + "smiles": "CC1(C2=CC=CC=C2C3=CC=CC=C31)OO", + "cid": 29246, + "name": "Compound_29246", + "mw": 212.25 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)NCC[NH+](C)C.[Cl-]", + "cid": 29247, + "name": "Compound_29247", + "mw": 362.9 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)NCCN(C)C", + "cid": 29248, + "name": "Compound_29248", + "mw": 326.44 + }, + { + "smiles": "CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 29249, + "name": "Compound_29249", + "mw": 326.5 + }, + { + "smiles": "CC(=CC(=O)OC)OP(=S)(OC)OC", + "cid": 29250, + "name": "Compound_29250", + "mw": 240.22 + }, + { + "smiles": "CCCCCCCCCCCCCCC(=O)C", + "cid": 29251, + "name": "Compound_29251", + "mw": 240.43 + }, + { + "smiles": "C(C(C(Cl)(Cl)Cl)Cl)(C(Cl)(Cl)Cl)Cl", + "cid": 29252, + "name": "Compound_29252", + "mw": 333.68 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)OCC[NH+](C)C)C.C(CC(=O)[O-])C(=O)O", + "cid": 29253, + "name": "Compound_29253", + "mw": 413.51 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)OCCN(C)C)C", + "cid": 29254, + "name": "Compound_29254", + "mw": 295.43 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC=C4Cl.[Cl-]", + "cid": 29255, + "name": "Compound_29255", + "mw": 364.32 + }, + { + "smiles": "CN(C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC=C4Cl", + "cid": 29256, + "name": "Compound_29256", + "mw": 327.86 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC(=C4)Cl.[Cl-]", + "cid": 29257, + "name": "Compound_29257", + "mw": 364.32 + }, + { + "smiles": "CN(C)CCOC12CCC(C3=CC=CC=C31)C4=C2C=CC(=C4)Cl", + "cid": 29258, + "name": "Compound_29258", + "mw": 327.86 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3=C1C=C(C=C3)Cl)C4=CC=CC=C24.[Cl-]", + "cid": 29259, + "name": "Compound_29259", + "mw": 364.32 + }, + { + "smiles": "CN(C)CCOC12CCC(C3=C1C=C(C=C3)Cl)C4=CC=CC=C24", + "cid": 29260, + "name": "Compound_29260", + "mw": 327.86 + }, + { + "smiles": "C[NH+](C)CCOC12CCC(C3=C1C(=CC=C3)Cl)C4=CC=CC=C24.[Cl-]", + "cid": 29261, + "name": "Compound_29261", + "mw": 364.32 + }, + { + "smiles": "CN(C)CCOC12CCC(C3=C1C(=CC=C3)Cl)C4=CC=CC=C24", + "cid": 29262, + "name": "Compound_29262", + "mw": 327.86 + }, + { + "smiles": "CC12CCC(C3=CC=CC=C31)(C4=CC=CC=C24)OCC[NH+](C)C.[Cl-]", + "cid": 29263, + "name": "Compound_29263", + "mw": 343.9 + }, + { + "smiles": "CC12CCC(C3=CC=CC=C31)(C4=CC=CC=C24)OCCN(C)C", + "cid": 29264, + "name": "Compound_29264", + "mw": 307.44 + }, + { + "smiles": "C[N+](C)(CCOC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O.[Cl-]", + "cid": 29265, + "name": "Compound_29265", + "mw": 345.87 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 29268, + "name": "Compound_29268", + "mw": 276.34 + }, + { + "smiles": "C(CCNCC(C(=O)O)N)C[C@@H](C(=O)O)N", + "cid": 29269, + "name": "Compound_29269", + "mw": 233.27 + }, + { + "smiles": "C1CCC2=C(CC1)NC3=C(C2=O)C=CC(=C3)C(F)(F)F", + "cid": 29270, + "name": "Compound_29270", + "mw": 281.28 + }, + { + "smiles": "C[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)N", + "cid": 29271, + "name": "Compound_29271", + "mw": 183.21 + }, + { + "smiles": "CC(C[Hg]Br)O", + "cid": 29272, + "name": "Compound_29272", + "mw": 339.58 + }, + { + "smiles": "CC(C[NH+](C)C)COC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 29275, + "name": "Compound_29275", + "mw": 419.82 + }, + { + "smiles": "CC(CN(C)C)COC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 29276, + "name": "Compound_29276", + "mw": 346.9 + }, + { + "smiles": "CC[NH+](CC)CCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)OC.[Cl-].[Cl-]", + "cid": 29277, + "name": "Compound_29277", + "mw": 415.4 + }, + { + "smiles": "CCN(CC)CCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)OC", + "cid": 29278, + "name": "Compound_29278", + "mw": 342.48 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)[N+](=O)[O-]", + "cid": 29279, + "name": "Compound_29279", + "mw": 343.43 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)C(F)(F)F.[Cl-].[Cl-]", + "cid": 29280, + "name": "Compound_29280", + "mw": 439.35 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=CC(=C3)C(F)(F)F", + "cid": 29281, + "name": "Compound_29281", + "mw": 366.43 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C1C=C(C=C3Cl)Cl", + "cid": 29282, + "name": "Compound_29282", + "mw": 367.32 + }, + { + "smiles": "C[NH+](C)CCCOC1=C2CCCCCC2=[NH+]C3=C(C(=C(C=C31)OC)OC)OC.[Cl-].[Cl-]", + "cid": 29283, + "name": "Compound_29283", + "mw": 461.43 + }, + { + "smiles": "CN(C)CCCOC1=C2CCCCCC2=NC3=C(C(=C(C=C31)OC)OC)OC", + "cid": 29284, + "name": "Compound_29284", + "mw": 388.51 + }, + { + "smiles": "CN(C)CCSC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 29285, + "name": "Compound_29285", + "mw": 300.47 + }, + { + "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 29286, + "name": "Compound_29286", + "mw": 401.45 + }, + { + "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 29287, + "name": "Compound_29287", + "mw": 328.52 + }, + { + "smiles": "CN(C)CCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 29288, + "name": "Compound_29288", + "mw": 334.92 + }, + { + "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 29289, + "name": "Compound_29289", + "mw": 435.89 + }, + { + "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 29290, + "name": "Compound_29290", + "mw": 362.97 + }, + { + "smiles": "C[NH+](C)CCCSC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 29291, + "name": "Compound_29291", + "mw": 421.86 + }, + { + "smiles": "CN(C)CCCSC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 29292, + "name": "Compound_29292", + "mw": 348.94 + }, + { + "smiles": "CC[NH+](CC)CCSC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", + "cid": 29293, + "name": "Compound_29293", + "mw": 435.89 + }, + { + "smiles": "CCN(CC)CCSC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", + "cid": 29294, + "name": "Compound_29294", + "mw": 362.97 + }, + { + "smiles": "C[NH+](C)CC[NH2+]C1=C2CCCCCC2=NC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 29295, + "name": "Compound_29295", + "mw": 356.34 + }, + { + "smiles": "CN(C)CCNC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 29296, + "name": "Compound_29296", + "mw": 283.42 + }, + { + "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 29297, + "name": "Compound_29297", + "mw": 370.37 + }, + { + "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 29298, + "name": "Compound_29298", + "mw": 297.45 + }, + { + "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=C1C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 29299, + "name": "Compound_29299", + "mw": 404.81 + }, + { + "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 29300, + "name": "Compound_29300", + "mw": 331.89 + }, + { + "smiles": "C[NH+](C)CCCNC1=C2CCCCCC2=[NH+]C3=C1C=CC(=C3)Cl.[Cl-].[Cl-]", + "cid": 29301, + "name": "Compound_29301", + "mw": 404.81 + }, + { + "smiles": "CN(C)CCCNC1=C2CCCCCC2=NC3=C1C=CC(=C3)Cl", + "cid": 29302, + "name": "Compound_29302", + "mw": 331.89 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC=C", + "cid": 29303, + "name": "Compound_29303", + "mw": 364.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)NNC(=O)N2", + "cid": 29305, + "name": "Compound_29305", + "mw": 177.16 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C(=O)NC3=CC=CC=C3C(=O)N2", + "cid": 29306, + "name": "Compound_29306", + "mw": 267.29 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2", + "cid": 29307, + "name": "Compound_29307", + "mw": 313.31 + }, + { + "smiles": "CC(C)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 29308, + "name": "Compound_29308", + "mw": 243.78 + }, + { + "smiles": "CC(C)CNC(C)C(C1=CC=CC=C1)O", + "cid": 29309, + "name": "Compound_29309", + "mw": 207.32 + }, + { + "smiles": "CCCCC(CC)C[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 29310, + "name": "Compound_29310", + "mw": 299.89 + }, + { + "smiles": "CCCCC(CC)CNC(C)C(C1=CC=CC=C1)O", + "cid": 29311, + "name": "Compound_29311", + "mw": 263.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC[NH2+]CC2=CC=C(C=C2)Cl)O.[Cl-]", + "cid": 29312, + "name": "Compound_29312", + "mw": 312.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCNCC2=CC=C(C=C2)Cl)O", + "cid": 29313, + "name": "Compound_29313", + "mw": 275.78 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC(=C(C=C2)OC)OC.[Cl-]", + "cid": 29314, + "name": "Compound_29314", + "mw": 337.85 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC(=C(C=C2)OC)OC", + "cid": 29315, + "name": "Compound_29315", + "mw": 301.39 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC3=C(C=C2)OCO3.[Cl-]", + "cid": 29316, + "name": "Compound_29316", + "mw": 321.8 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC3=C(C=C2)OCO3", + "cid": 29317, + "name": "Compound_29317", + "mw": 285.34 + }, + { + "smiles": "CC(C[NH2+]C(C)C(C1=CC=CC=C1)O)C2=CC=CC=C2.[Cl-]", + "cid": 29318, + "name": "Compound_29318", + "mw": 305.85 + }, + { + "smiles": "CC(CNC(C)C(C1=CC=CC=C1)O)C2=CC=CC=C2", + "cid": 29319, + "name": "Compound_29319", + "mw": 269.39 + }, + { + "smiles": "CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C", + "cid": 29321, + "name": "Compound_29321", + "mw": 443.46 + }, + { + "smiles": "CC1(C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", + "cid": 29323, + "name": "Compound_29323", + "mw": 312.41 + }, + { + "smiles": "CCN(CC)C(=S)S[Si](C)(C)C", + "cid": 29326, + "name": "Compound_29326", + "mw": 221.47 + }, + { + "smiles": "CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O", + "cid": 29327, + "name": "Compound_29327", + "mw": 265.22 + }, + { + "smiles": "C[NH+](C)CCOCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.[Cl-]", + "cid": 29328, + "name": "Compound_29328", + "mw": 343.9 + }, + { + "smiles": "CN(C)CCOCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24", + "cid": 29329, + "name": "Compound_29329", + "mw": 307.44 + }, + { + "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)Cl)SP(=S)(OCC)OCC", + "cid": 29330, + "name": "Compound_29330", + "mw": 483.97 + }, + { + "smiles": "CC(C)COCCOCCO", + "cid": 29331, + "name": "Compound_29331", + "mw": 162.23 + }, + { + "smiles": "COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]", + "cid": 29332, + "name": "Compound_29332", + "mw": 192.13 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=C(N=C3N)N", + "cid": 29334, + "name": "Compound_29334", + "mw": 424.42 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)NC(CC(=O)O)C(=O)O", + "cid": 29335, + "name": "Compound_29335", + "mw": 438.44 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl", + "cid": 29336, + "name": "Compound_29336", + "mw": 458.86 + }, + { + "smiles": "CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C)O)O", + "cid": 29337, + "name": "Compound_29337", + "mw": 344.37 + }, + { + "smiles": "C(C[Si](CCO)(CCO)CCO)O", + "cid": 29338, + "name": "Compound_29338", + "mw": 208.33 + }, + { + "smiles": "CCC(C)C#N", + "cid": 29339, + "name": "Compound_29339", + "mw": 83.13 + }, + { + "smiles": "C[NH+](C)CCCSC1=C2CCCCCC2=[NH+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 29340, + "name": "Compound_29340", + "mw": 387.42 + }, + { + "smiles": "CN(C)CCCSC1=C2CCCCCC2=NC3=CC=CC=C31", + "cid": 29341, + "name": "Compound_29341", + "mw": 314.5 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)N=O", + "cid": 29342, + "name": "Compound_29342", + "mw": 222.24 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)N.[I-]", + "cid": 29343, + "name": "Compound_29343", + "mw": 278.14 + }, + { + "smiles": "C1=CC=C(C=C1)C[Sn]CC2=CC=CC=C2", + "cid": 29345, + "name": "Compound_29345", + "mw": 300.98 + }, + { + "smiles": "C1CCC(CC1)OC(=O)CS", + "cid": 29346, + "name": "Compound_29346", + "mw": 174.27 + }, + { + "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C3=CC=C(C=C3)Cl", + "cid": 29347, + "name": "Compound_29347", + "mw": 321.85 + }, + { + "smiles": "CCCC(=O)N(C)CC1C(C2CCC1C2)C", + "cid": 29348, + "name": "Compound_29348", + "mw": 223.36 + }, + { + "smiles": "C(CN=C=S)C#N", + "cid": 29349, + "name": "Compound_29349", + "mw": 112.16 + }, + { + "smiles": "C1=CC(=C(C=C1CN=C=S)Cl)Cl", + "cid": 29350, + "name": "Compound_29350", + "mw": 218.11 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C=S)Cl", + "cid": 29351, + "name": "Compound_29351", + "mw": 183.66 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)O", + "cid": 29352, + "name": "Compound_29352", + "mw": 152.19 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)O", + "cid": 29353, + "name": "Compound_29353", + "mw": 180.25 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)O", + "cid": 29354, + "name": "Compound_29354", + "mw": 194.27 + }, + { + "smiles": "CCC1=CC(=C(C=C1)O)Cl", + "cid": 29355, + "name": "Compound_29355", + "mw": 156.61 + }, + { + "smiles": "CCCCCCCC1=CC(=C(C=C1)O)Cl", + "cid": 29356, + "name": "Compound_29356", + "mw": 226.75 + }, + { + "smiles": "CCC1=C(C=CC(=C1)Cl)O", + "cid": 29357, + "name": "Compound_29357", + "mw": 156.61 + }, + { + "smiles": "CCCCC1=CC(=C(C=C1)O)Cl", + "cid": 29358, + "name": "Compound_29358", + "mw": 184.67 + }, + { + "smiles": "CCCCCCCC1=C(C=CC(=C1)Cl)O", + "cid": 29359, + "name": "Compound_29359", + "mw": 226.75 + }, + { + "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)Cl)Cl", + "cid": 29363, + "name": "Compound_29363", + "mw": 309.97 + }, + { + "smiles": "CC1=C(C(=CC=C1)N=NC2=CC=C(C=C2)N(C)C)C", + "cid": 29364, + "name": "Compound_29364", + "mw": 253.35 + }, + { + "smiles": "CN(C)CCN(C)C(=S)S", + "cid": 29372, + "name": "Compound_29372", + "mw": 178.33 + }, + { + "smiles": "CCCCC=CC(=O)O", + "cid": 29373, + "name": "Compound_29373", + "mw": 128.17 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCO)C", + "cid": 29374, + "name": "Compound_29374", + "mw": 237.25 + }, + { + "smiles": "CC1=C(NC(=C1C(=O)C)C)C", + "cid": 29375, + "name": "Compound_29375", + "mw": 151.21 + }, + { + "smiles": "CCNC(=O)N(CC)CC", + "cid": 29376, + "name": "Compound_29376", + "mw": 144.22 + }, + { + "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Br", + "cid": 29377, + "name": "Compound_29377", + "mw": 357.25 + }, + { + "smiles": "CN1CCN2CCC3=CC=CC=C3C2C4=CC=CC=C41", + "cid": 29378, + "name": "Compound_29378", + "mw": 264.37 + }, + { + "smiles": "C1CN2CCNC3=C(C2C4=CC=CC=C41)C=C(C=C3)Cl", + "cid": 29379, + "name": "Compound_29379", + "mw": 284.79 + }, + { + "smiles": "CC1CN2CCN(C3=C(C2C4=CC=CC=C14)C=C(C=C3)Cl)C", + "cid": 29380, + "name": "Compound_29380", + "mw": 312.84 + }, + { + "smiles": "CCCCCCCCC(C)C=O", + "cid": 29381, + "name": "Compound_29381", + "mw": 170.3 + }, + { + "smiles": "CCCCC1=C(C=CC(=C1)Cl)O", + "cid": 29382, + "name": "Compound_29382", + "mw": 184.67 + }, + { + "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Pb+2]", + "cid": 29383, + "name": "Compound_29383", + "mw": 447.64 + }, + { + "smiles": "CCC[N+](C)(C)C.[I-]", + "cid": 29384, + "name": "Compound_29384", + "mw": 229.1 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I.CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I.O", + "cid": 29386, + "name": "Compound_29386", + "mw": 1333.95 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I", + "cid": 29387, + "name": "Compound_29387", + "mw": 657.97 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N)I)CN(CC(=O)O)CC(=O)O)I", + "cid": 29388, + "name": "Compound_29388", + "mw": 615.93 + }, + { + "smiles": "CCN(CC)CCN(C)C(=S)S", + "cid": 29391, + "name": "Compound_29391", + "mw": 206.38 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=CC=C4", + "cid": 29392, + "name": "Compound_29392", + "mw": 255.36 + }, + { + "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]", + "cid": 29393, + "name": "Compound_29393", + "mw": 346.37 + }, + { + "smiles": "CCCCCCCCOP(=O)([O-])[O-].[K+].[K+]", + "cid": 29394, + "name": "Compound_29394", + "mw": 286.39 + }, + { + "smiles": "C=CCC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CC=C", + "cid": 29395, + "name": "Compound_29395", + "mw": 289.38 + }, + { + "smiles": "C1CCNC(=O)NC1", + "cid": 29396, + "name": "Compound_29396", + "mw": 114.15 + }, + { + "smiles": "CCOC=CC=O", + "cid": 29397, + "name": "Compound_29397", + "mw": 100.12 + }, + { + "smiles": "COC(CC=O)OC", + "cid": 29398, + "name": "Compound_29398", + "mw": 118.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=NN=C2N", + "cid": 29399, + "name": "Compound_29399", + "mw": 145.16 + }, + { + "smiles": "C1C2(CN3CC1(C(=O)N(C2)C3)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 29400, + "name": "Compound_29400", + "mw": 304.39 + }, + { + "smiles": "CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC", + "cid": 29401, + "name": "Compound_29401", + "mw": 454.74 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)OP(=O)(OC2=C(C=CC(=C2)C)C)OC3=C(C=CC(=C3)C)C", + "cid": 29402, + "name": "Compound_29402", + "mw": 410.45 + }, + { + "smiles": "CCOC(=O)CC[N+](C)(C)C.[I-]", + "cid": 29403, + "name": "Compound_29403", + "mw": 287.14 + }, + { + "smiles": "C[N+](C)(C)CCC(=O)OC.[I-]", + "cid": 29405, + "name": "Compound_29405", + "mw": 273.11 + }, + { + "smiles": "C[N+](C)(C)CCCC(=O)OC.[I-]", + "cid": 29406, + "name": "Compound_29406", + "mw": 287.14 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N2C(=O)C=CC2=O", + "cid": 29407, + "name": "Compound_29407", + "mw": 217.22 + }, + { + "smiles": "CC1CCC23C1CC(C2(C)C)CCC3C", + "cid": 29408, + "name": "Compound_29408", + "mw": 206.37 + }, + { + "smiles": "CCC(C(=O)[O-])OC1=C(C(=C(C(=C1I)C(=O)NC)I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", + "cid": 29414, + "name": "Compound_29414", + "mw": 867.21 + }, + { 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"COC1=CC=C(C=C1)C(C#C)O", + "cid": 29433, + "name": "Compound_29433", + "mw": 162.19 + }, + { + "smiles": "CC(C)CO.CC(C)CO.CC(C)CO.O=[V]", + "cid": 29434, + "name": "Compound_29434", + "mw": 289.31 + }, + { + "smiles": "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O", + "cid": 29435, + "name": "Compound_29435", + "mw": 163.17 + }, + { + "smiles": "CC1OCC(CO1)(C)C(C)OC(C)C", + "cid": 29436, + "name": "Compound_29436", + "mw": 202.29 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CN2)C3CCCN3CC4=CC=CC=C4", + "cid": 29437, + "name": "Compound_29437", + "mw": 290.41 + }, + { + "smiles": "C1CC([NH+](C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Br.[Cl-]", + "cid": 29438, + "name": "Compound_29438", + "mw": 391.74 + }, + { + "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Br", + "cid": 29439, + "name": "Compound_29439", + "mw": 355.28 + }, + { + "smiles": "C1CC([NH+](C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Cl.[Cl-]", + "cid": 29440, + "name": "Compound_29440", + "mw": 347.29 + }, + { + "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)Cl", + "cid": 29441, + "name": "Compound_29441", + "mw": 310.83 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1)C3CCCN3C", + "cid": 29442, + "name": "Compound_29442", + "mw": 214.31 + }, + { + "smiles": "CC1(CCC([NH2+]1)C2=CNC3=CC=CC=C32)C.[Cl-]", + "cid": 29443, + "name": "Compound_29443", + "mw": 250.77 + }, + { + "smiles": "CC1(CCC(N1)C2=CNC3=CC=CC=C32)C", + "cid": 29444, + "name": "Compound_29444", + "mw": 214.31 + }, + { + "smiles": "CC1CC([NH+](C1)C)C2=CNC3=CC=CC=C32.[Cl-]", + "cid": 29445, + "name": "Compound_29445", + "mw": 250.77 + }, + { + "smiles": "CC1CC(N(C1)C)C2=CNC3=CC=CC=C32", + "cid": 29446, + "name": "Compound_29446", + "mw": 214.31 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)Cl", + "cid": 29447, + "name": "Compound_29447", + "mw": 234.73 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)O", + "cid": 29448, + "name": "Compound_29448", + "mw": 216.28 + }, + { + "smiles": "CN1CCCC1C2=CN(C3=CC=CC=C32)C", + "cid": 29449, + "name": "Compound_29449", + "mw": 214.31 + }, + { + "smiles": "CC1CCC([NH2+]1)C2=CNC3=CC=CC=C32.[Cl-]", + "cid": 29450, + "name": "Compound_29450", + "mw": 236.75 + }, + { + "smiles": "CC1CCC(N1)C2=CNC3=CC=CC=C32", + "cid": 29451, + "name": "Compound_29451", + "mw": 200.28 + }, + { + "smiles": "CC1CCC(N1C)C2=CNC3=CC=CC=C32", + "cid": 29452, + "name": "Compound_29452", + "mw": 214.31 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC=C2C3CCCN3C", + "cid": 29453, + "name": "Compound_29453", + "mw": 214.31 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CN2)C3CCCN3C", + "cid": 29454, + "name": "Compound_29454", + "mw": 214.31 + }, + { + "smiles": "CCC1CCC([NH2+]1)C2=CNC3=CC=CC=C32.[Cl-]", + "cid": 29455, + "name": "Compound_29455", + "mw": 250.77 + }, + { + "smiles": "CCC1CCC(N1)C2=CNC3=CC=CC=C32", + "cid": 29456, + "name": "Compound_29456", + "mw": 214.31 + }, + { + "smiles": "CCN1C(CCC1(C)C)C2=CNC3=CC=CC=C32", + "cid": 29457, + "name": "Compound_29457", + "mw": 242.37 + }, + { + "smiles": "CC1(CCC(N1C)C2=CNC3=CC=CC=C32)C", + "cid": 29458, + "name": "Compound_29458", + "mw": 228.34 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C(=CC=C3)Cl", + "cid": 29459, + "name": "Compound_29459", + "mw": 234.73 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)Br", + "cid": 29460, + "name": "Compound_29460", + "mw": 279.18 + }, + { + "smiles": "CC[NH+]1CCCC1C2=CNC3=CC=CC=C32.[Cl-]", + "cid": 29461, + "name": "Compound_29461", + "mw": 250.77 + }, + { + "smiles": "CCN1CCCC1C2=CNC3=CC=CC=C32", + "cid": 29462, + "name": "Compound_29462", + "mw": 214.31 + }, + { + "smiles": "CC1CC[NH+](C1C2=CNC3=CC=CC=C32)C.[Cl-]", + "cid": 29463, + "name": "Compound_29463", + "mw": 250.77 + }, + { + "smiles": "CC1CCN(C1C2=CNC3=CC=CC=C32)C", + "cid": 29464, + "name": "Compound_29464", + "mw": 214.31 + }, + { + "smiles": "CN1CCCC1C2=CNC3=C2C=C(C=C3)OC", + "cid": 29465, + "name": "Compound_29465", + "mw": 230.31 + }, + { + "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C3=CNC4=CC=CC=C43", + "cid": 29466, + "name": "Compound_29466", + "mw": 276.38 + }, + { + "smiles": "CCCCCCOC(=O)C=CC(=O)OCCCCCC", + "cid": 29467, + "name": "Compound_29467", + "mw": 284.4 + }, + { + "smiles": "CCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 29468, + "name": "Compound_29468", + "mw": 470.23 + }, + { + "smiles": "C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)CC1=CC=CC=C1)OC2=CC=CC=C2)CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 29470, + "name": "Compound_29470", + "mw": 684.5 + }, + { + "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)C)CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 29472, + "name": "Compound_29472", + "mw": 754.63 + }, + { + "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=CC=C2)CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 29474, + "name": "Compound_29474", + "mw": 740.61 + }, + { + "smiles": "CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 29476, + "name": "Compound_29476", + "mw": 785.6 + }, + { + "smiles": "CC(C)C1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", + "cid": 29478, + "name": "Compound_29478", + "mw": 304.22 + }, + { + "smiles": "CCCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", + "cid": 29479, + "name": "Compound_29479", + "mw": 304.22 + }, + { + "smiles": "C[N+](C)(CC1=CC=CC=C1)C2(CCCCC2)CC3=CC=CC=C3.[Br-]", + "cid": 29480, + "name": "Compound_29480", + "mw": 388.39 + }, + { + "smiles": "COC1=CC(=CC(=C1)C#N)OC", + "cid": 29482, + "name": "Compound_29482", + "mw": 163.18 + }, + { + "smiles": "C1=NC(=C(N1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29483, + "name": "Compound_29483", + "mw": 158.07 + }, + { + "smiles": "CN1C=NC(=C1[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29484, + "name": "Compound_29484", + "mw": 172.1 + }, + { + "smiles": "CC1=NC(=C(N1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29485, + "name": "Compound_29485", + "mw": 172.1 + }, + { + "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29486, + "name": "Compound_29486", + "mw": 186.13 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)O", + "cid": 29487, + "name": "Compound_29487", + "mw": 269.3 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)O", + "cid": 29488, + "name": "Compound_29488", + "mw": 209.24 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCO", + "cid": 29489, + "name": "Compound_29489", + "mw": 209.24 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3C1=O", + "cid": 29490, + "name": "Compound_29490", + "mw": 364.85 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[NH+]=C(N)N.[Cl-]", + "cid": 29491, + "name": "Compound_29491", + "mw": 319.96 + }, + { + "smiles": "CCCCCCCCCCCCCCCCN=C(N)N", + "cid": 29492, + "name": "Compound_29492", + "mw": 283.5 + }, + { + "smiles": "C1=CC(=CC=C1N)NCCN", + "cid": 29493, + "name": "Compound_29493", + "mw": 151.21 + }, + { + "smiles": "CC(=O)CSC(=S)N(C)C", + "cid": 29494, + "name": "Compound_29494", + "mw": 177.29 + }, + { + "smiles": "CC1CCC[NH+](C1)CN2C3=CC=CC=C3N=N2.[Cl-]", + "cid": 29495, + "name": "Compound_29495", + "mw": 266.78 + }, + { + "smiles": "CC1CCCN(C1)CN2C3=CC=CC=C3N=N2", + "cid": 29496, + "name": "Compound_29496", + "mw": 230.32 + }, + { + "smiles": "CC1CC[NH+](CC1)CN2C3=CC=CC=C3N=N2.[Cl-]", + "cid": 29497, + "name": "Compound_29497", + "mw": 266.78 + }, + { + "smiles": "CC1CCN(CC1)CN2C3=CC=CC=C3N=N2", + "cid": 29498, + "name": "Compound_29498", + "mw": 230.32 + }, + { + "smiles": "CC1CCCCN1CC2=CNC3=CC=CC=C32", + "cid": 29499, + "name": "Compound_29499", + "mw": 228.34 + }, + { + "smiles": "CC1CCCN(C1)CC2=CNC3=CC=CC=C32", + "cid": 29500, + "name": "Compound_29500", + "mw": 228.34 + }, + { + "smiles": "C1CC[NH+](C1)CN2C3=CC=CC=C3N=N2.[Cl-]", + "cid": 29501, + "name": "Compound_29501", + "mw": 238.72 + }, + { + "smiles": "C1CCN(C1)CN2C3=CC=CC=C3N=N2", + "cid": 29502, + "name": "Compound_29502", + "mw": 202.26 + }, + { + "smiles": "CN(C)C1=NC2=CC(=C(C=C2C(=N1)N)OC)OC", + "cid": 29503, + "name": "Compound_29503", + "mw": 248.29 + }, + { + "smiles": "CC(C)COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC", + "cid": 29504, + "name": "Compound_29504", + "mw": 389.46 + }, + { + "smiles": "C[N+](C)(C)C1CSSC1.[I-]", + "cid": 29505, + "name": "Compound_29505", + "mw": 291.22 + }, + { + "smiles": "CCCCCCCCCCCCCCI", + "cid": 29507, + "name": "Compound_29507", + "mw": 324.29 + }, + { + "smiles": "COC1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", + "cid": 29508, + "name": "Compound_29508", + "mw": 243.26 + }, + { + "smiles": "CCC(CC)CC1=CC=CC=C1", + "cid": 29509, + "name": "Compound_29509", + "mw": 162.28 + }, + { + "smiles": "CC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 29510, + "name": "Compound_29510", + "mw": 167.59 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCCOC(=O)C2=CC=CC=C2", + "cid": 29511, + "name": "Compound_29511", + "mw": 298.34 + }, + { + "smiles": "CC(C)C[C@@H](C(=O)O)N.CC(C)C[C@@H](C(=O)O)N.[Co]", + "cid": 29512, + "name": "Compound_29512", + "mw": 321.28 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[NH3+])CC=C4[C@@]3(CC[C@@H](C4)[NH2+]C)C.[Cl-].[Cl-]", + "cid": 29517, + "name": "Compound_29517", + "mw": 375.43 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N)CC=C4[C@@]3(CC[C@@H](C4)NC)C", + "cid": 29518, + "name": "Compound_29518", + "mw": 302.51 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)N=C=S", + "cid": 29519, + "name": "Compound_29519", + "mw": 183.66 + }, + { + "smiles": "CC(=C)C(=O)NC1=CC=C(C=C1)O", + "cid": 29520, + "name": "Compound_29520", + "mw": 177.2 + }, + { + "smiles": "CC(=O)OCCN(CCOC(=O)C)C1=CC=CC=C1", + "cid": 29521, + "name": "Compound_29521", + "mw": 265.31 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3", + "cid": 29522, + "name": "Compound_29522", + "mw": 392.41 + }, + { + "smiles": "C1(=C(SC(=C1I)I)I)I", + "cid": 29523, + "name": "Compound_29523", + "mw": 587.73 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)(C)C", + "cid": 29524, + "name": "Compound_29524", + "mw": 162.28 + }, + { + "smiles": "C[NH+](CCC(=O)C1=CC=C(C=C1)OC)CC(=O)O.[Cl-]", + "cid": 29525, + "name": "Compound_29525", + "mw": 287.74 + }, + { + "smiles": "CN(CCC(=O)C1=CC=C(C=C1)OC)CC(=O)O", + "cid": 29526, + "name": "Compound_29526", + "mw": 251.28 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=CC(=O)N)O", + "cid": 29527, + "name": "Compound_29527", + "mw": 193.2 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=C(C(=O)C=C2)O", + "cid": 29528, + "name": "Compound_29528", + "mw": 241.25 + }, + { + "smiles": "CC(=C)C(=O)OCCNC1=CC=CC=C1", + "cid": 29530, + "name": "Compound_29530", + "mw": 205.26 + }, + { + "smiles": "CC(=O)C12CC1CC3C2(CCC4C3C=C(C5=CC(=O)C6CC6C45C)Cl)C", + "cid": 29531, + "name": "Compound_29531", + "mw": 370.92 + }, + { + "smiles": "CC(=O)NCCSSCCCCS(=O)O", + "cid": 29533, + "name": "Compound_29533", + "mw": 271.43 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)CI", + "cid": 29534, + "name": "Compound_29534", + "mw": 291.09 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)C[NH+](C)C)C.[Cl-]", + "cid": 29535, + "name": "Compound_29535", + "mw": 359.85 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)CN(C)C)C", + "cid": 29536, + "name": "Compound_29536", + "mw": 323.39 + }, + { + "smiles": "C[C@H]1CC2C(CCC3(C2C[C@@H]4[C@]3(OC(O4)(C)C)C(=O)C)C)C5(C1=CC(=O)CC5)C", + "cid": 29537, + "name": "Compound_29537", + "mw": 400.56 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)OC)OC)OC)OC", + "cid": 29538, + "name": "Compound_29538", + "mw": 538.55 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(C(=O)C)O", + "cid": 29539, + "name": "Compound_29539", + "mw": 195.22 + }, + { + "smiles": "CC(=O)N(C1=CC=CC=C1)C2=CC=CS2", + "cid": 29540, + "name": "Compound_29540", + "mw": 217.29 + }, + { + "smiles": "C1CN=C(C2=C(N1)C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3", + "cid": 29541, + "name": "Compound_29541", + "mw": 306.29 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", + "cid": 29542, + "name": "Compound_29542", + "mw": 201.23 + }, + { + "smiles": "CCN=C(N)N", + "cid": 29544, + "name": "Compound_29544", + "mw": 87.13 + }, + { + "smiles": "CC(C)NCC(CC1=CC=CC=C1)O", + "cid": 29545, + "name": "Compound_29545", + "mw": 193.29 + }, + { + "smiles": "CCCCCC(=O)C1=C(C=C(C=C1)OCCCC)O", + "cid": 29546, + "name": "Compound_29546", + "mw": 264.36 + }, + { + "smiles": "CN(C)CCCNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2F", + "cid": 29547, + "name": "Compound_29547", + "mw": 334.82 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", + "cid": 29548, + "name": "Compound_29548", + "mw": 267.28 + }, + { + "smiles": "CC1=CC(=CC=C1)N(CCOC(=O)N)CCOC(=O)N", + "cid": 29549, + "name": "Compound_29549", + "mw": 281.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", + "cid": 29550, + "name": "Compound_29550", + "mw": 281.31 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CCOC(=O)N)CCOC(=O)N", + "cid": 29551, + "name": "Compound_29551", + "mw": 297.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N(CCCOC(=O)N)CCCOC(=O)N", + "cid": 29552, + "name": "Compound_29552", + "mw": 309.37 + }, + { + "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@@H](CCC3=C)O)C", + "cid": 29553, + "name": "Compound_29553", + "mw": 400.65 + }, + { + "smiles": "CC(=O)NC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43", + "cid": 29554, + "name": "Compound_29554", + "mw": 259.31 + }, + { + "smiles": "C1=CC(=CC=C1N)OC(=O)OC2=CC=C(C=C2)N", + "cid": 29555, + "name": "Compound_29555", + "mw": 244.25 + }, + { + "smiles": "COCC[Hg].COCC[Hg].O[Si](=O)O", + "cid": 29556, + "name": "Compound_29556", + "mw": 597.46 + }, + { + "smiles": "CCC1CCC(N1C)C2=CNC3=CC=CC=C32", + "cid": 29557, + "name": "Compound_29557", + "mw": 228.34 + }, + { + "smiles": "CC[NH+]1CCC2C(C1)CCCC2OC3CCCC4C3CC[NH+](C4)CC.[Br-].[Br-]", + "cid": 29558, + "name": "Compound_29558", + "mw": 510.4 + }, + { + "smiles": "CCN1CCC2C(C1)CCCC2OC3CCCC4C3CCN(C4)CC", + "cid": 29559, + "name": "Compound_29559", + "mw": 348.58 + }, + { + "smiles": "CC(C(Cl)(Cl)Cl)OC(=O)C", + "cid": 29560, + "name": "Compound_29560", + "mw": 205.47 + }, + { + "smiles": "CC1(CC2(CC2(C1=O)C(C)(C)C)C(C)(C)C)C", + "cid": 29561, + "name": "Compound_29561", + "mw": 236.4 + }, + { + "smiles": "CC(=CC(=CC(=O)C(C)(C)C)C)C", + "cid": 29562, + "name": "Compound_29562", + "mw": 180.29 + }, + { + "smiles": "CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1.[Cl-]", + "cid": 29563, + "name": "Compound_29563", + "mw": 400.05 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", + "cid": 29565, + "name": "Compound_29565", + "mw": 269.26 + }, + { + "smiles": "C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2", + "cid": 29566, + "name": "Compound_29566", + "mw": 284.36 + }, + { + "smiles": "COC(=O)C=C(C(=O)OC)Cl", + "cid": 29567, + "name": "Compound_29567", + "mw": 178.57 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Br)Cl", + "cid": 29568, + "name": "Compound_29568", + "mw": 225.9 + }, + { + "smiles": "CC(=O)NNC(=O)N1CC2=C(C=CC(=C2)Cl)OC3=CC=CC=C31", + "cid": 29569, + "name": "Compound_29569", + "mw": 331.76 + }, + { + "smiles": "C(CBr)C(CBr)O", + "cid": 29570, + "name": "Compound_29570", + "mw": 231.91 + }, + { + "smiles": "CCCC(CBr)Br", + "cid": 29571, + "name": "Compound_29571", + "mw": 229.94 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)Cl", + "cid": 29572, + "name": "Compound_29572", + "mw": 161.03 + }, + { + "smiles": "C(C(=O)O)S[Bi](SCC(=O)O)SCC(=O)O", + "cid": 29573, + "name": "Compound_29573", + "mw": 482.31 + }, + { + "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]", + "cid": 29574, + "name": "Compound_29574", + "mw": 197.15 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 29575, + "name": "Compound_29575", + "mw": 390.86 + }, + { + "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC([NH+]1C)C)OCO3.[Cl-]", + "cid": 29576, + "name": "Compound_29576", + "mw": 339.91 + }, + { + "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC(N1C)C)OCO3", + "cid": 29577, + "name": "Compound_29577", + "mw": 303.45 + }, + { + "smiles": "CN1CCCCC1COC2C3=C(C=CC4=CC=CC=C24)N=CC=C3", + "cid": 29578, + "name": "Compound_29578", + "mw": 320.44 + }, + { + "smiles": "C(C(=[NH2+])N)S.[Cl-]", + "cid": 29579, + "name": "Compound_29579", + "mw": 126.61 + }, + { + "smiles": "C(C(=N)N)S", + "cid": 29580, + "name": "Compound_29580", + "mw": 90.15 + }, + { + "smiles": "C(C(=[NH2+])N)SSCC(=N)N.OS(=O)(=O)[O-]", + "cid": 29581, + "name": "Compound_29581", + "mw": 276.37 + }, + { + "smiles": "C(C(=N)N)SSCC(=N)N", + "cid": 29582, + "name": "Compound_29582", + "mw": 178.29 + }, + { + "smiles": "CC(=C)C(=O)OCCC1CCCCN1", + "cid": 29583, + "name": "Compound_29583", + "mw": 197.28 + }, + { + "smiles": "C#CCN1C2=CC=CC=C2OC1=O", + "cid": 29584, + "name": "Compound_29584", + "mw": 173.17 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=CC(=C2)C(F)(F)F)OC1=O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29585, + "name": "Compound_29585", + "mw": 517.37 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)C(F)(F)F)OC1=O", + "cid": 29586, + "name": "Compound_29586", + "mw": 288.27 + }, + { + "smiles": "CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O", + "cid": 29587, + "name": "Compound_29587", + "mw": 196.2 + }, + { + "smiles": "C[N+]1=C(SC2=C1CCCC2)C3=CC=C(C=C3)N(C)C.[I-]", + "cid": 29588, + "name": "Compound_29588", + "mw": 400.33 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=[N+](C)C)SC.[I-]", + "cid": 29590, + "name": "Compound_29590", + "mw": 350.27 + }, + { + "smiles": "CC1(C(OC(=O)O1)(C)C)C", + "cid": 29592, + "name": "Compound_29592", + "mw": 144.17 + }, + { + "smiles": "CC(C)CCCC#N", + "cid": 29593, + "name": "Compound_29593", + "mw": 111.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2O", + "cid": 29594, + "name": "Compound_29594", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)N)O", + "cid": 29595, + "name": "Compound_29595", + "mw": 185.23 + }, + { + "smiles": "C(CCl)C=O", + "cid": 29596, + "name": "Compound_29596", + "mw": 92.52 + }, + { + "smiles": "C[N+](C)(CCOP(=O)(C)F)C1=CC=CC=C1.COS(=O)(=O)[O-]", + "cid": 29597, + "name": "Compound_29597", + "mw": 357.34 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2OC3=CC=CC=C3.[Cl-]", + "cid": 29599, + "name": "Compound_29599", + "mw": 376.88 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2OC3=CC=CC=C3", + "cid": 29600, + "name": "Compound_29600", + "mw": 340.42 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC(=CC=C2)OC3=CC=CC=C3.[Cl-]", + "cid": 29601, + "name": "Compound_29601", + "mw": 376.88 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC(=CC=C2)OC3=CC=CC=C3", + "cid": 29602, + "name": "Compound_29602", + "mw": 340.42 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2OCC3=CC=CC=C3.[Cl-]", + "cid": 29603, + "name": "Compound_29603", + "mw": 390.91 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2OCC3=CC=CC=C3", + "cid": 29604, + "name": "Compound_29604", + "mw": 354.45 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC(=CC=C2)OCC3=CC=CC=C3.[Cl-]", + "cid": 29605, + "name": "Compound_29605", + "mw": 390.91 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC(=CC=C2)OCC3=CC=CC=C3", + "cid": 29606, + "name": "Compound_29606", + "mw": 354.45 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3.[Cl-]", + "cid": 29607, + "name": "Compound_29607", + "mw": 390.91 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3", + "cid": 29608, + "name": "Compound_29608", + "mw": 354.45 + }, + { + "smiles": "CC1(SCCS1)CC2(SCCS2)C", + "cid": 29609, + "name": "Compound_29609", + "mw": 252.49 + }, + { + "smiles": "C1CCC2C(C1)OS(=O)O2", + "cid": 29610, + "name": "Compound_29610", + "mw": 162.21 + }, + { + "smiles": "CC1=C[N+](=CC(=C1N=NC2=CC=C(C=C2)N(C)C)C)[O-]", + "cid": 29611, + "name": "Compound_29611", + "mw": 270.34 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)OCC[NH2+]C)OCC.[Cl-]", + "cid": 29612, + "name": "Compound_29612", + "mw": 408.93 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=O)Cl)O", + "cid": 29622, + "name": "Compound_29622", + "mw": 186.59 + }, + { + "smiles": "CC1=CC(=C(C=[N+]1[O-])C)N=NC2=CC=C(C=C2)N(C)C", + "cid": 29623, + "name": "Compound_29623", + "mw": 270.34 + }, + { + "smiles": "C1=CC=C(C(=C1)CC#N)Br", + "cid": 29625, + "name": "Compound_29625", + "mw": 196.05 + }, + { + "smiles": "CC(C)CCOC(=O)C(=C)C#N", + "cid": 29626, + "name": "Compound_29626", + "mw": 167.21 + }, + { + "smiles": "CCCC1COC(OC1)C(C)C", + "cid": 29627, + "name": "Compound_29627", + "mw": 172.27 + }, + { + "smiles": "CCCC1(COC(OC1)C)C(C)OC(C)C", + "cid": 29628, + "name": "Compound_29628", + "mw": 230.35 + }, + { + "smiles": "CC1OCC(CO1)(C)COC", + "cid": 29629, + "name": "Compound_29629", + "mw": 160.21 + }, + { + "smiles": "CCOC(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)OCC[N+](C)(C)C.[I-]", + "cid": 29630, + "name": "Compound_29630", + "mw": 473.36 + }, + { + "smiles": "C[C@@H](CCC(=O)C1=COC=C1)CC(=O)CC(C)C", + "cid": 29632, + "name": "Compound_29632", + "mw": 250.34 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)[O-].[NH4+]", + "cid": 29633, + "name": "Compound_29633", + "mw": 217.65 + }, + { + "smiles": "CCCCCCCCCCCCCS", + "cid": 29634, + "name": "Compound_29634", + "mw": 216.43 + }, + { + "smiles": "CC(CCOC(=O)C=C)OC(=O)C=C", + "cid": 29635, + "name": "Compound_29635", + "mw": 198.22 + }, + { + "smiles": "CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC3CC3)OCC4CC4", + "cid": 29636, + "name": "Compound_29636", + "mw": 357.41 + }, + { + "smiles": "CCNC1CCCC2=CC=CC=C12", + "cid": 29637, + "name": "Compound_29637", + "mw": 175.28 + }, + { + "smiles": "CC[C@@H]1CCC[C@@H](C1)C", + "cid": 29638, + "name": "Compound_29638", + "mw": 126.24 + }, + { + "smiles": "CC(=CC(=O)O)OP(=O)(OC)OC", + "cid": 29639, + "name": "Compound_29639", + "mw": 210.12 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2.[Cl-]", + "cid": 29642, + "name": "Compound_29642", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2", + "cid": 29643, + "name": "Compound_29643", + "mw": 312.41 + }, + { + "smiles": "CC1=C(OC(=N1)C(C)C)C", + "cid": 29644, + "name": "Compound_29644", + "mw": 139.2 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 29646, + "name": "Compound_29646", + "mw": 560.5 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)O", + "cid": 29647, + "name": "Compound_29647", + "mw": 516.53 + }, + { + "smiles": "C([C@@H](C(=O)O)NC=O)S", + "cid": 29649, + "name": "Compound_29649", + "mw": 149.17 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NN=C(O2)C3=CC=CC=C3N)N", + "cid": 29650, + "name": "Compound_29650", + "mw": 252.28 + }, + { + "smiles": "CN(C)CCOC1CC2=C(C=C(C=C2)Cl)SC3=CC=CC=C13", + "cid": 29652, + "name": "Compound_29652", + "mw": 333.88 + }, + { + "smiles": "CC(C)CCC(C(C)C)O", + "cid": 29653, + "name": "Compound_29653", + "mw": 144.26 + }, + { + "smiles": "CCCC(C)(CC(C)C)O", + "cid": 29654, + "name": "Compound_29654", + "mw": 144.26 + }, + { + "smiles": "CCC(C)C(C(C)CC)O", + "cid": 29655, + "name": "Compound_29655", + "mw": 144.26 + }, + { + "smiles": "CC(C)C(C)CO", + "cid": 29656, + "name": "Compound_29656", + "mw": 102.18 + }, + { + "smiles": "CCCCOC(=O)CC[N+](C)(C)C.[I-]", + "cid": 29657, + "name": "Compound_29657", + "mw": 315.19 + }, + { + "smiles": "CN1CCN(CC1)C2=C3C=CC(=CC3=CC(=N2)Cl)[N+](=O)[O-]", + "cid": 29659, + "name": "Compound_29659", + "mw": 306.75 + }, + { + "smiles": "C1C=C2C=CC=C3C2=C4C1=CC=CC4=CC=C3", + "cid": 29660, + "name": "Compound_29660", + "mw": 216.28 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=[N+](CCO)[O-]", + "cid": 29661, + "name": "Compound_29661", + "mw": 200.15 + }, + { + "smiles": "CCN(CCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", + "cid": 29662, + "name": "Compound_29662", + "mw": 485.42 + }, + { + "smiles": "CCN(CCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", + "cid": 29663, + "name": "Compound_29663", + "mw": 448.96 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)Br", + "cid": 29665, + "name": "Compound_29665", + "mw": 256.11 + }, + { + "smiles": "CC1=CC(=CC=C1)N=C(N)N=C(N)N", + "cid": 29667, + "name": "Compound_29667", + "mw": 191.24 + }, + { + "smiles": "C1=CC=C(C(=C1)N=C(N)N=C(N)N)Cl", + "cid": 29669, + "name": "Compound_29669", + "mw": 211.66 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=C(N)N=C(N)N", + "cid": 29671, + "name": "Compound_29671", + "mw": 221.26 + }, + { + "smiles": "CCN(CCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", + "cid": 29672, + "name": "Compound_29672", + "mw": 513.47 + }, + { + "smiles": "CCN(CCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", + "cid": 29673, + "name": "Compound_29673", + "mw": 477.01 + }, + { + "smiles": "CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl.Cl", + "cid": 29674, + "name": "Compound_29674", + "mw": 527.5 + }, + { + "smiles": "CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl", + "cid": 29675, + "name": "Compound_29675", + "mw": 491.04 + }, + { + "smiles": "CN1CC[C@@H]2[C@H](C1)CCCC2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 29676, + "name": "Compound_29676", + "mw": 362.47 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)SP(=O)(OCC)OCC", + "cid": 29677, + "name": "Compound_29677", + "mw": 328.32 + }, + { + "smiles": "C=CCCCCC1CO1", + "cid": 29678, + "name": "Compound_29678", + "mw": 126.2 + }, + { + "smiles": "C1CN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 29679, + "name": "Compound_29679", + "mw": 192.17 + }, + { + "smiles": "CC(=O)N1CCCC=C1", + "cid": 29680, + "name": "Compound_29680", + "mw": 125.17 + }, + { + "smiles": "CCCC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].CC(=O)[O-]", + "cid": 29681, + "name": "Compound_29681", + "mw": 306.36 + }, + { + "smiles": "CCCC(=O)OC1=CC2=C(C=C1)NC=C2CCN", + "cid": 29682, + "name": "Compound_29682", + "mw": 246.31 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 29683, + "name": "Compound_29683", + "mw": 368.26 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CCN)N", + "cid": 29684, + "name": "Compound_29684", + "mw": 295.34 + }, + { + "smiles": "CC(=O)[O-].C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)C(=CN2)CC[NH3+]", + "cid": 29685, + "name": "Compound_29685", + "mw": 341.37 + }, + { + "smiles": "C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)C(=CN2)CCN", + "cid": 29686, + "name": "Compound_29686", + "mw": 281.32 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(=O)(O)[O-]", + "cid": 29687, + "name": "Compound_29687", + "mw": 253.34 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(#N)[S-]", + "cid": 29689, + "name": "Compound_29689", + "mw": 250.41 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[O-]I(=O)=O", + "cid": 29690, + "name": "Compound_29690", + "mw": 367.23 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.[C-]#N", + "cid": 29691, + "name": "Compound_29691", + "mw": 218.34 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC=C(C=C1)C(=O)[O-]", + "cid": 29692, + "name": "Compound_29692", + "mw": 313.44 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CC[N+](CC)(CC)CC1=CC=CC=C1", + "cid": 29693, + "name": "Compound_29693", + "mw": 340.6 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CCOC(=S)[S-]", + "cid": 29694, + "name": "Compound_29694", + "mw": 313.53 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)CC1=CC=CC=C1.C(=O)(C(=O)[O-])[O-]", + "cid": 29695, + "name": "Compound_29695", + "mw": 472.67 + }, + { + "smiles": "CCSC(=O)NCCC[NH+](C)C.[Cl-]", + "cid": 29696, + "name": "Compound_29696", + "mw": 226.77 + }, + { + "smiles": "CCSC(=O)NCCCN(C)C", + "cid": 29697, + "name": "Compound_29697", + "mw": 190.31 + }, + { + "smiles": "CN1C(=CN=C1C2=NN=C(S2)N)[N+](=O)[O-]", + "cid": 29698, + "name": "Compound_29698", + "mw": 226.22 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 29699, + "name": "Compound_29699", + "mw": 241.67 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC[NH2+]C(=N)N.[N+](=O)([O-])[O-]", + "cid": 29700, + "name": "Compound_29700", + "mw": 270.24 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCN=C(N)N", + "cid": 29701, + "name": "Compound_29701", + "mw": 207.23 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCCCN=C(N)N", + "cid": 29703, + "name": "Compound_29703", + "mw": 221.26 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)[N+](=O)[O-]", + "cid": 29705, + "name": "Compound_29705", + "mw": 266.26 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)N", + "cid": 29707, + "name": "Compound_29707", + "mw": 236.27 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCCC[NH+]=C(N)N)O.[Cl-]", + "cid": 29708, + "name": "Compound_29708", + "mw": 273.72 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCCCN=C(N)N)O", + "cid": 29709, + "name": "Compound_29709", + "mw": 237.26 + }, + { + "smiles": "CN(C)CCC1C2=CC=CC=C2NC3=CC=CC=C3O1", + "cid": 29711, + "name": "Compound_29711", + "mw": 268.36 + }, + { + "smiles": "CCC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].C(CCC(=O)[O-])CC(=O)O", + "cid": 29712, + "name": "Compound_29712", + "mw": 378.43 + }, + { + "smiles": "CCC(=O)OC1=CC2=C(C=C1)NC=C2CCN", + "cid": 29713, + "name": "Compound_29713", + "mw": 232.28 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].C(CCC(=O)[O-])CC(=O)O", + "cid": 29714, + "name": "Compound_29714", + "mw": 364.4 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)NC=C2CCN", + "cid": 29715, + "name": "Compound_29715", + "mw": 218.26 + }, + { + "smiles": "CCC1CC(OC1=O)C", + "cid": 29716, + "name": "Compound_29716", + "mw": 128.17 + }, + { + "smiles": "CC1CC(C(=O)O1)C(C)C", + "cid": 29717, + "name": "Compound_29717", + "mw": 142.2 + }, + { + "smiles": "CCCCC1CC(OC1=O)C", + "cid": 29718, + "name": "Compound_29718", + "mw": 156.22 + }, + { + "smiles": "C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N", + "cid": 29719, + "name": "Compound_29719", + "mw": 316.34 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2.[Cl-]", + "cid": 29720, + "name": "Compound_29720", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2", + "cid": 29721, + "name": "Compound_29721", + "mw": 312.41 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)N=O.[I-]", + "cid": 29722, + "name": "Compound_29722", + "mw": 292.12 + }, + { + "smiles": "CCOC1=C2C(=C(C=C1)NC(=O)C[NH2+]C(C)C)C=CC=[NH+]2.[Cl-].[Cl-]", + "cid": 29724, + "name": "Compound_29724", + "mw": 360.28 + }, + { + "smiles": "CCOC1=C2C(=C(C=C1)NC(=O)CNC(C)C)C=CC=N2", + "cid": 29725, + "name": "Compound_29725", + "mw": 287.36 + }, + { + "smiles": "C=CC(=O)OCC(CBr)Br", + "cid": 29728, + "name": "Compound_29728", + "mw": 271.94 + }, + { + "smiles": "C1CCN(CC1)CCCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", + "cid": 29730, + "name": "Compound_29730", + "mw": 335.49 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)O)C=O)O)C", + "cid": 29731, + "name": "Compound_29731", + "mw": 206.2 + }, + { + "smiles": "CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl", + "cid": 29732, + "name": "Compound_29732", + "mw": 345.23 + }, + { + "smiles": "C1CN(CCC1O)CCCC(=O)C2=CC=C(C=C2)F.Cl", + "cid": 29733, + "name": "Compound_29733", + "mw": 301.79 + }, + { + "smiles": "C1CN(CCC1O)CCCC(=O)C2=CC=C(C=C2)F", + "cid": 29734, + "name": "Compound_29734", + "mw": 265.33 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)O)C(=O)C)O)C", + "cid": 29735, + "name": "Compound_29735", + "mw": 220.22 + }, + { + "smiles": "CCC1=CC(=C2C(=C1O)C(=C(O2)C)C)O", + "cid": 29736, + "name": "Compound_29736", + "mw": 206.24 + }, + { + "smiles": "CCC1=CC(=C2C(=C1OC)C(=C(O2)C)C)OC", + "cid": 29737, + "name": "Compound_29737", + "mw": 234.29 + }, + { + "smiles": "CSC1=CC=C(C=C1)C(C2=CC=C(C=C2)SC)C(Cl)(Cl)Cl", + "cid": 29738, + "name": "Compound_29738", + "mw": 377.79 + }, + { + "smiles": "CC(=CCC1C(O1)(C)C2(CCOC3(C2OC)CC3=O)O)C", + "cid": 29739, + "name": "Compound_29739", + "mw": 296.36 + }, + { + "smiles": "CC(CBr)O", + "cid": 29740, + "name": "Compound_29740", + "mw": 138.99 + }, + { + "smiles": "CCOC(=O)C1=NOC=C1C(=O)C2=CC=CC=C2", + "cid": 29741, + "name": "Compound_29741", + "mw": 245.23 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)O)N=C(N2)C(F)(F)F", + "cid": 29742, + "name": "Compound_29742", + "mw": 271.02 + }, + { + "smiles": "CS(=O)(=O)OCCO", + "cid": 29743, 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"smiles": "C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCCN(CCO)CCO", + "cid": 29761, + "name": "Compound_29761", + "mw": 329.44 + }, + { + "smiles": "C[NH+](C)CCC[NH+]1CCC2(CCC(CC2)CO)CC1.[Cl-].[Cl-]", + "cid": 29762, + "name": "Compound_29762", + "mw": 341.37 + }, + { + "smiles": "CN(C)CCCN1CCC2(CCC(CC2)CO)CC1", + "cid": 29763, + "name": "Compound_29763", + "mw": 268.44 + }, + { + "smiles": "CC(=CC(=O)OC)SP(=O)(OC)OC", + "cid": 29764, + "name": "Compound_29764", + "mw": 240.22 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N=C[NH+](C)C.[Cl-]", + "cid": 29765, + "name": "Compound_29765", + "mw": 233.14 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Br)Cl", + "cid": 29766, + "name": "Compound_29766", + "mw": 225.9 + }, + { + "smiles": "CN(C)CCCN1CCC2(CCCC(C2)C(F)(F)F)CC1", + "cid": 29767, + "name": "Compound_29767", + "mw": 306.42 + }, + { + "smiles": "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I.[Cl-]", + "cid": 29770, + "name": "Compound_29770", + "mw": 681.78 + }, + { + "smiles": "CCCCCCCC(=O)CCCC", + "cid": 29771, + "name": "Compound_29771", + "mw": 184.32 + }, + { + "smiles": "CCCCCCCCCC=CCC1CC(=O)OC1=O", + "cid": 29772, + "name": "Compound_29772", + "mw": 266.38 + }, + { + "smiles": "CCC(=CC)C=O", + "cid": 29773, + "name": "Compound_29773", + "mw": 98.14 + }, + { + "smiles": "CCOC(=O)C1C(O1)C", + "cid": 29774, + "name": "Compound_29774", + "mw": 130.14 + }, + { + "smiles": "CCC(CC)CCC(C)O", + "cid": 29775, + "name": "Compound_29775", + "mw": 144.26 + }, + { + "smiles": "CCCCCCCCCCC(=O)CCCCCCCCCC", + "cid": 29776, + "name": "Compound_29776", + "mw": 310.57 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1CCCCC1", + "cid": 29777, + "name": "Compound_29777", + "mw": 322.62 + }, + { + "smiles": "CC1CC2C3CC(C4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)COC(=O)C)O)C)C)F", + "cid": 29778, + "name": "Compound_29778", + "mw": 416.49 + }, + { + "smiles": "CCN1CCCCCC1=O", + "cid": 29779, + "name": "Compound_29779", + "mw": 141.21 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CO2)C3=CC=CO3.[I-].[I-]", + "cid": 29780, + "name": "Compound_29780", + "mw": 786.51 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(C=C1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", + "cid": 29782, + "name": "Compound_29782", + "mw": 800.56 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", + "cid": 29784, + "name": "Compound_29784", + "mw": 806.59 + }, + { + "smiles": "C1=CC(=CC(=C1)CC(=O)O)CC(=O)O", + "cid": 29788, + "name": "Compound_29788", + "mw": 194.19 + }, + { + "smiles": "C1CN=C([NH2+]1)CC2=C3C(=CC=C2)C4=CC=CC=C4S3.[Cl-]", + "cid": 29789, + "name": "Compound_29789", + "mw": 302.83 + }, + { + "smiles": "C1CN=C(N1)CC2=C3C(=CC=C2)C4=CC=CC=C4S3", + "cid": 29790, + "name": "Compound_29790", + "mw": 266.37 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC[NH+]3CCOCC3.[Cl-]", + "cid": 29791, + "name": "Compound_29791", + "mw": 411.93 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3", + "cid": 29792, + "name": "Compound_29792", + "mw": 375.47 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3.[Cl-]", + "cid": 29793, + "name": "Compound_29793", + "mw": 395.94 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCC3", + "cid": 29794, + "name": "Compound_29794", + "mw": 359.47 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3.[Cl-]", + "cid": 29795, + "name": "Compound_29795", + "mw": 397.91 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCOCC3", + "cid": 29796, + "name": "Compound_29796", + "mw": 361.45 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[Cl-]", + "cid": 29797, + "name": "Compound_29797", + "mw": 395.94 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3", + "cid": 29798, + "name": "Compound_29798", + "mw": 359.47 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=CC=C3.[Cl-]", + "cid": 29799, + "name": "Compound_29799", + "mw": 374.87 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=CC=C3", + "cid": 29800, + "name": "Compound_29800", + "mw": 338.41 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2N=C1CCN3CCCC3.[Cl-]", + "cid": 29801, + "name": "Compound_29801", + "mw": 336.91 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2N=C1CCN3CCCC3", + "cid": 29802, + "name": "Compound_29802", + "mw": 300.45 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3.[Cl-]", + "cid": 29803, + "name": "Compound_29803", + "mw": 329.88 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3", + "cid": 29804, + "name": "Compound_29804", + "mw": 293.41 + }, + { + "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCOCC3.[Cl-]", + "cid": 29805, + "name": "Compound_29805", + "mw": 352.91 + }, + { + "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCOCC3", + "cid": 29806, + "name": "Compound_29806", + "mw": 316.45 + }, + { + "smiles": "CC(C[NH+](C)C)N1C2=CC=CC=C2N=C1CCN3CCCCC3.[Cl-]", + "cid": 29807, + "name": "Compound_29807", + "mw": 350.94 + }, + { + "smiles": "CC(CN(C)C)N1C2=CC=CC=C2N=C1CCN3CCCCC3", + "cid": 29808, + "name": "Compound_29808", + "mw": 314.48 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CCN3CCOCC3.[Cl-]", + "cid": 29809, + "name": "Compound_29809", + "mw": 366.94 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CCN3CCOCC3", + "cid": 29810, + "name": "Compound_29810", + "mw": 330.48 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NCO)N(C)C", + "cid": 29811, + "name": "Compound_29811", + "mw": 224.26 + }, + { + "smiles": "C1=COC(=C1)C=CC=NN(CCCl)CCCl", + "cid": 29812, + "name": "Compound_29812", + "mw": 261.15 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NN(CCCl)CCCl", + "cid": 29813, + "name": "Compound_29813", + "mw": 280.11 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC=NN(CCCl)CCCl", + "cid": 29815, + "name": "Compound_29815", + "mw": 306.15 + }, + { + "smiles": "CC1(CN(C1)C)C2=CC(=CC=C2)OC", + "cid": 29816, + "name": "Compound_29816", + "mw": 191.27 + }, + { + "smiles": "CC1(CN(C1)CCC2=CC=CC=C2)C3=CC(=CC=C3)OC", + "cid": 29817, + "name": "Compound_29817", + "mw": 281.4 + }, + { + "smiles": "CCC1(CN(C1)C)C2=CC(=CC=C2)OC", + "cid": 29818, + "name": "Compound_29818", + "mw": 205.3 + }, + { + "smiles": "CCCC1(CNC1)C2=CC(=CC=C2)OC", + "cid": 29819, + "name": "Compound_29819", + "mw": 205.3 + }, + { + "smiles": "CCCC1(CN(C1)CCC2=CC=CC=C2)C3=CC(=CC=C3)OC", + "cid": 29820, + "name": "Compound_29820", + "mw": 309.45 + }, + { + "smiles": "CCCC1(CN(C1)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)OC", + "cid": 29821, + "name": "Compound_29821", + "mw": 354.45 + }, + { + "smiles": "CCCC1(CN(C1)C(=O)CC)C2=CC(=CC=C2)OC", + "cid": 29822, + "name": "Compound_29822", + "mw": 261.37 + }, + { + "smiles": "CCCC1(CN(C1)C(=O)N)C2=CC(=CC=C2)OC", + "cid": 29823, + "name": "Compound_29823", + "mw": 248.33 + }, + { + "smiles": "CCCCCC1(CN(C1)C)C2=CC(=CC=C2)OC", + "cid": 29824, + "name": "Compound_29824", + "mw": 247.38 + }, + { + "smiles": "CC[NH2+]CC.[I-]", + "cid": 29825, + "name": "Compound_29825", + "mw": 201.05 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NC.Cl", + "cid": 29826, + "name": "Compound_29826", + "mw": 243.82 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NC", + "cid": 29827, + "name": "Compound_29827", + "mw": 207.36 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)NC.Cl", + "cid": 29828, + "name": "Compound_29828", + "mw": 278.27 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)NC", + "cid": 29829, + "name": "Compound_29829", + "mw": 241.81 + }, + { + "smiles": "C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 29830, + "name": "Compound_29830", + "mw": 283.11 + }, + { + "smiles": "CN1CCOC1=O", + "cid": 29831, + "name": "Compound_29831", + "mw": 101.1 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)OCCCC)OCCCC", + "cid": 29832, + "name": "Compound_29832", + "mw": 297.4 + }, + { + "smiles": "CN1CC2CCCC(C1)N2CCOC(=O)CCCCCCCC(=O)OCCN3C4CCCC3CN(C4)C.Cl.Cl.Cl.Cl", + "cid": 29833, + "name": "Compound_29833", + "mw": 666.6 + }, + { + "smiles": "CN1CC2CCCC(C1)N2CCOC(=O)CCCCCCCC(=O)OCCN3C4CCCC3CN(C4)C", + "cid": 29834, + "name": "Compound_29834", + "mw": 520.76 + }, + { + "smiles": "C1CN=C(N1)CC2=CNC3=CC=CC=C32", + "cid": 29835, + "name": "Compound_29835", + "mw": 199.26 + }, + { + "smiles": "COC(=O)C(CCC(C(=O)OC)Cl)Cl", + "cid": 29836, + "name": "Compound_29836", + "mw": 243.09 + }, + { + "smiles": "COCC1CS1", + "cid": 29837, + "name": "Compound_29837", + "mw": 104.17 + }, + { + "smiles": "CCCCC(=O)C=C(C)C", + "cid": 29838, + "name": "Compound_29838", + "mw": 140.23 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(C2)C[NH3+].[Cl-]", + "cid": 29839, + "name": "Compound_29839", + "mw": 199.68 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(C2)CN", + "cid": 29840, + "name": "Compound_29840", + "mw": 163.22 + }, + { + "smiles": "CC(C)C(C(=O)O)NN", + "cid": 29841, + "name": "Compound_29841", + "mw": 132.16 + }, + { + "smiles": "CCCCOC(=O)OC1=CC=C(C=C1)NC(=O)C", + "cid": 29842, + "name": "Compound_29842", + "mw": 251.28 + }, + { + "smiles": "C[C@@H]1[C@@]2([C@@H](C[C@H](O1)C3=C2C(=O)C4=C(C5=C([C@H]6[C@H](CC(=O)O6)OC5C)C(=C4C3=O)O)O)O)O", + "cid": 29843, + "name": "Compound_29843", + "mw": 444.39 + }, + { + "smiles": "CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)O", + "cid": 29844, + "name": "Compound_29844", + "mw": 462.51 + }, + { + "smiles": "CC1=NC2(C(O1)CC3C2(CC([C@]4(C3CCC5=CC(=O)C=CC54C)F)O)C)C(=O)COC(=O)C", + "cid": 29845, + "name": "Compound_29845", + "mw": 459.51 + }, + { + "smiles": "CCC(C)(CC)C(=O)O", + "cid": 29846, + "name": "Compound_29846", + "mw": 130.19 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Br)NC(=O)CCl", + "cid": 29847, + "name": "Compound_29847", + "mw": 317.4 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CI", + "cid": 29848, + "name": "Compound_29848", + "mw": 364.4 + }, + { + "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=C(C(=O)CCC34C)Cl)Cl)C)OC(=O)C", + "cid": 29849, + "name": "Compound_29849", + "mw": 439.38 + }, + { + "smiles": "COC1=C(C=C(C=C1)CN=C(N)N)OC", + "cid": 29851, + "name": "Compound_29851", + "mw": 209.25 + }, + { + "smiles": "CC(C)NC(=O)NC1=CC=CC=C1", + "cid": 29852, + "name": "Compound_29852", + "mw": 178.24 + }, + { + "smiles": "C=C(C(C(C(=C)O)O)O)O", + "cid": 29853, + "name": "Compound_29853", + "mw": 146.14 + }, + { + "smiles": "CC1(CO1)COC(=O)C=C", + "cid": 29854, + "name": "Compound_29854", + "mw": 142.15 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C(C)C)N", + "cid": 29855, + "name": "Compound_29855", + "mw": 282.43 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CC3=CC=CC=C3)OC)OC", + "cid": 29856, + "name": "Compound_29856", + "mw": 297.4 + }, + { + "smiles": "CCN(CCBr)CC1=CC=C(C=C1)Cl", + "cid": 29857, + "name": "Compound_29857", + "mw": 276.61 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2", + "cid": 29858, + "name": "Compound_29858", + "mw": 169.57 + }, + { + "smiles": "C1=CC2=C(C=C1Br)OC(=O)N2", + "cid": 29859, + "name": "Compound_29859", + "mw": 214.02 + }, + { + "smiles": "CC[NH+](CCBr)CC1=CC=C(C=C1)Cl.[Br-]", + "cid": 29860, + "name": "Compound_29860", + "mw": 357.52 + }, + { + "smiles": "CCSC(=NOC(=O)NC)C", + "cid": 29861, + "name": "Compound_29861", + "mw": 176.24 + }, + { + "smiles": "CCCN(C(=O)OCC)N=O", + "cid": 29862, + "name": "Compound_29862", + "mw": 160.17 + }, + { + "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl", + "cid": 29863, + "name": "Compound_29863", + "mw": 228.68 + }, + { + "smiles": "CCCCCCCCSC#N", + "cid": 29864, + "name": "Compound_29864", + "mw": 171.31 + }, + { + "smiles": "CCCC(C)CC(C)CCC(=O)O", + "cid": 29865, + "name": "Compound_29865", + "mw": 186.29 + }, + { + "smiles": "C1=CC=C(C=C1)[C@@H](C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.[Ca+2]", + "cid": 29866, + "name": "Compound_29866", + "mw": 342.36 + }, + { + "smiles": "C[NH+](C)CCCC(CCC[NH+](C)C)C1=CC=CC=C1CCC2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 29869, + "name": "Compound_29869", + "mw": 439.52 + }, + { + "smiles": "CN(C)CCCC(CCCN(C)C)C1=CC=CC=C1CCC2=CC=CC=C2", + "cid": 29870, + "name": "Compound_29870", + "mw": 366.59 + }, + { + "smiles": "CCC(C=C)C1=CC=CC=C1", + "cid": 29871, + "name": "Compound_29871", + "mw": 146.23 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)N=C(S2)N", + "cid": 29872, + "name": "Compound_29872", + "mw": 184.65 + }, + { + "smiles": "CC(C)CNC(=O)OC1=CC=CC(=C1)NC(=O)OC", + "cid": 29873, + "name": "Compound_29873", + "mw": 266.3 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OCC#C", + "cid": 29874, + "name": "Compound_29874", + "mw": 248.24 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)N(C)C(=O)OC", + "cid": 29875, + "name": "Compound_29875", + "mw": 252.27 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)NC(=O)OCCOC", + "cid": 29876, + "name": "Compound_29876", + "mw": 268.27 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC(=C1)N", + "cid": 29877, + "name": "Compound_29877", + "mw": 180.21 + }, + { + "smiles": "CSC(=O)NC1=CC(=CC=C1)O", + "cid": 29878, + "name": "Compound_29878", + "mw": 183.23 + }, + { + "smiles": "C1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl", + "cid": 29879, + "name": "Compound_29879", + "mw": 218.68 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CN2CCOCC2)C(C(C3=CC=CC=C3)Br)Br", + "cid": 29880, + "name": "Compound_29880", + "mw": 475.18 + }, + { + "smiles": "C[NH+](C)C(CSC)CSC.C(=O)(C(=O)[O-])O", + "cid": 29881, + "name": "Compound_29881", + "mw": 269.39 + }, + { + "smiles": "CN(C)C(CSC)CSC", + "cid": 29882, + "name": "Compound_29882", + "mw": 179.35 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=CC2=C1SC3=CC=CC=C23.[Cl-]", + "cid": 29883, + "name": "Compound_29883", + "mw": 362.93 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=C1SC3=CC=CC=C23", + "cid": 29884, + "name": "Compound_29884", + "mw": 326.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)C(=O)O", + "cid": 29886, + "name": "Compound_29886", + "mw": 228.27 + }, + { + "smiles": "C1CCC(CC1)OC(=O)NC2=CC(=CC=C2)O", + "cid": 29887, + "name": "Compound_29887", + "mw": 235.28 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NC2=CC(=CC=C2)O", + "cid": 29888, + "name": "Compound_29888", + "mw": 243.26 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C2C3=CC=CC=C3C4=CC=CC=C4C2=C(S1)C(=O)OCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 29889, + "name": "Compound_29889", + "mw": 804.57 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(OC(=C1C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3.[I-].[I-]", + "cid": 29891, + "name": "Compound_29891", + "mw": 790.52 + }, + { + "smiles": "C1=CC(=CC=C1C(=NN=C(N)N)C2=CC=C(C=C2)F)C(F)(F)F", + "cid": 29893, + "name": "Compound_29893", + "mw": 324.28 + }, + { + "smiles": "CN(C)CN1C2=C(C=CC(=C2)Cl)OC1=O", + "cid": 29895, + "name": "Compound_29895", + "mw": 226.66 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O.C1CC(CCC1C2=CC=CC=C2)N", + "cid": 29896, + "name": "Compound_29896", + "mw": 415.58 + }, + { + "smiles": "C1CC(CCC1C2=CC=CC=C2)N", + "cid": 29897, + "name": "Compound_29897", + "mw": 175.28 + }, + { + "smiles": "C1CC2=C(C=CS2)C(=NO)C1", + "cid": 29898, + "name": "Compound_29898", + "mw": 167.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)CCl", + "cid": 29899, + "name": "Compound_29899", + "mw": 261.15 + }, + { + "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3", + "cid": 29900, + "name": "Compound_29900", + "mw": 295.39 + }, + { + "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)OC", + "cid": 29901, + "name": "Compound_29901", + "mw": 325.41 + }, + { + "smiles": "C=CC[NH+]1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 29902, + "name": "Compound_29902", + "mw": 411.46 + }, + { + "smiles": "C=CCN1CCC(C1)N(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3", + "cid": 29903, + "name": "Compound_29903", + "mw": 321.42 + }, + { + "smiles": "C1C(OC2=CC=CC=C21)C[NH3+].[Cl-]", + "cid": 29904, + "name": "Compound_29904", + "mw": 185.65 + }, + { + "smiles": "C1C(OC2=CC=CC=C21)CN", + "cid": 29905, + "name": "Compound_29905", + "mw": 149.19 + }, + { + "smiles": "CCCOC(=O)C1=CC=C(O1)[N+](=O)[O-]", + "cid": 29906, + "name": "Compound_29906", + "mw": 199.16 + }, + { + "smiles": "CC1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[I-]", + "cid": 29907, + "name": "Compound_29907", + "mw": 332.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCO)C2=CC=CC=C2", + "cid": 29908, + "name": "Compound_29908", + "mw": 212.29 + }, + { + "smiles": "CC1(C=CC(=O)O1)C", + "cid": 29909, + "name": "Compound_29909", + "mw": 112.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 29910, + "name": "Compound_29910", + "mw": 265.95 + }, + { + "smiles": "C[N+](C)(CCNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)CC[N+](C)(C)CCNP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4.[Br-].[Br-]", + "cid": 29911, + "name": "Compound_29911", + "mw": 828.52 + }, + { + "smiles": "CC(C)OP(=O)(NCC[N+](C)(C)CCCCCC[N+](C)(C)CCNP(=O)(OC(C)C)OC(C)C)OC(C)C.[Br-].[Br-]", + "cid": 29913, + "name": "Compound_29913", + "mw": 748.56 + }, + { + "smiles": "CC(C)OP(=O)(NCC[N+](C)(C)CCCCCCCC[N+](C)(C)CCNP(=O)(OC(C)C)OC(C)C)OC(C)C.[Br-].[Br-]", + "cid": 29915, + "name": "Compound_29915", + "mw": 776.61 + }, + { + "smiles": "CCC1(CNC1=O)C2=CC=CC=C2", + "cid": 29917, + "name": "Compound_29917", + "mw": 175.23 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]", + "cid": 29918, + "name": "Compound_29918", + "mw": 232.03 + }, + { + "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)C(=O)C)OC)O", + "cid": 29919, + "name": "Compound_29919", + "mw": 281.35 + }, + { + "smiles": "CN=C1[NH+](C(=S)SS1)C.[Br-]", + "cid": 29920, + "name": "Compound_29920", + "mw": 259.22 + }, + { + "smiles": "CN=C1N(C(=S)SS1)C", + "cid": 29921, + "name": "Compound_29921", + "mw": 178.31 + }, + { + "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C", + "cid": 29922, + "name": "Compound_29922", + "mw": 576.73 + }, + { + "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)O)Cl)C)O", + "cid": 29923, + "name": "Compound_29923", + "mw": 364.91 + }, + { + "smiles": "CC(=CC=C)CC(C)(C=C)O", + "cid": 29924, + "name": "Compound_29924", + "mw": 152.24 + }, + { + "smiles": "CCCCC=CCCCCCCO", + "cid": 29925, + "name": "Compound_29925", + "mw": 184.32 + }, + { + "smiles": "CCCCC1(CN(C1)C)C2=CC(=CC=C2)OC", + "cid": 29926, + "name": "Compound_29926", + "mw": 233.36 + }, + { + "smiles": "C1=CN=CC=C1C(=O)OCC2=C[NH2+]C=[NH+]2.[Cl-].[Cl-]", + "cid": 29927, + "name": "Compound_29927", + "mw": 276.12 + }, + { + "smiles": "C1=CN=CC=C1C(=O)OCC2=CN=CN2", + "cid": 29928, + "name": "Compound_29928", + "mw": 203.2 + }, + { + "smiles": "C[NH+](C)CCC[NH2+]C1=C2C(=[N+](C3=CC=CC=C31)[O-])C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]", + "cid": 29929, + "name": "Compound_29929", + "mw": 413.31 + }, + { + "smiles": "CN(C)CCCN=C1C2=CC=CC=C2N(C3=C1C(=CC=C3)[N+](=O)[O-])O", + "cid": 29930, + "name": "Compound_29930", + "mw": 340.38 + }, + { + "smiles": "C[N+]1=C(SC2=CC=CC=C21)SC.[I-]", + "cid": 29931, + "name": "Compound_29931", + "mw": 323.22 + }, + { + "smiles": "CC=C(C)C#N", + "cid": 29935, + "name": "Compound_29935", + "mw": 81.12 + }, + { + "smiles": "CCCNC(=O)OCCCl", + "cid": 29937, + "name": "Compound_29937", + "mw": 165.62 + }, + { + "smiles": "CNCC1CC2=CC=CC=C2O1", + "cid": 29939, + "name": "Compound_29939", + "mw": 163.22 + }, + { + "smiles": "CCNCC1CC2=CC=CC=C2O1", + "cid": 29941, + "name": "Compound_29941", + "mw": 177.25 + }, + { + "smiles": "CCCCCCC[N+](C)(C)C1CC(CCC1(C)O)C(C)C.[Br-]", + "cid": 29942, + "name": "Compound_29942", + "mw": 378.44 + }, + { + "smiles": "CC[NH+](CC)CCCCCC[NH2+]C1=CC(=C(C=C1)C)C2=CC=CC=C2.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 29947, + "name": "Compound_29947", + "mw": 518.61 + }, + { + "smiles": "CCN(CC)CCCCCCNC1=CC(=C(C=C1)C)C2=CC=CC=C2", + "cid": 29948, + "name": "Compound_29948", + "mw": 338.54 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)N)Cl)N", + "cid": 29949, + "name": "Compound_29949", + "mw": 177.03 + }, + { + "smiles": "CCCCC(=O)OC1=CC=CC=C1", + "cid": 29950, + "name": "Compound_29950", + "mw": 178.23 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 29951, + "name": "Compound_29951", + "mw": 294.65 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=C(C=C1)[Si](C)(C)C)C(C)(C)O.[Cl-]", + "cid": 29952, + "name": "Compound_29952", + "mw": 402.05 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=C(C=C1)[Si](C)(C)C)C(C)(C)O", + "cid": 29953, + "name": "Compound_29953", + "mw": 365.59 + }, + { + "smiles": "CC(C)(C(C1=CC=C(C=C1)[Si](C)(C)C)C(=O)OCC[NH+](C)C)O.[Cl-]", + "cid": 29954, + "name": "Compound_29954", + "mw": 374.0 + }, + { + "smiles": "CC(C)(C(C1=CC=C(C=C1)[Si](C)(C)C)C(=O)OCCN(C)C)O", + "cid": 29955, + "name": "Compound_29955", + "mw": 337.54 + }, + { + "smiles": "CCN(CC)C(=O)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O", + "cid": 29957, + "name": "Compound_29957", + "mw": 445.52 + }, + { + "smiles": "C1N(CN(CN1C(=O)CCCl)C(=O)CCCl)C(=O)CCCl", + "cid": 29958, + "name": "Compound_29958", + "mw": 358.65 + }, + { + "smiles": "COP(=O)(CCC(=O)NCO)OC", + "cid": 29959, + "name": "Compound_29959", + "mw": 211.15 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)N", + "cid": 29960, + "name": "Compound_29960", + "mw": 166.18 + }, + { + "smiles": "C1CC1[NH2+]CC(C2=CC(=CC=C2)[NH3+])O.[Cl-].[Cl-]", + "cid": 29961, + "name": "Compound_29961", + "mw": 265.18 + }, + { + "smiles": "C1CC1NCC(C2=CC(=CC=C2)N)O", + "cid": 29962, + "name": "Compound_29962", + "mw": 192.26 + }, + { + "smiles": "C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.[Ca+2]", + "cid": 29963, + "name": "Compound_29963", + "mw": 418.41 + }, + { + "smiles": "CC(=O)OCC1=NC2=CC=CC=C2N=C1COC(=O)C", + "cid": 29964, + "name": "Compound_29964", + "mw": 274.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", + "cid": 29965, + "name": "Compound_29965", + "mw": 352.91 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2N3CCCC3", + "cid": 29966, + "name": "Compound_29966", + "mw": 316.45 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", + "cid": 29967, + "name": "Compound_29967", + "mw": 338.88 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCCC3", + "cid": 29968, + "name": "Compound_29968", + "mw": 302.42 + }, + { + "smiles": "CC1(SCCS1)CC2=CC=CC=C2", + "cid": 29969, + "name": "Compound_29969", + "mw": 210.37 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)CC(=O)CCl", + "cid": 29970, + "name": "Compound_29970", + "mw": 241.67 + }, + { + "smiles": "CCNNC(=O)C", + "cid": 29971, + "name": "Compound_29971", + "mw": 102.14 + }, + { + "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)[N+](=O)[O-])Cl", + "cid": 29972, + "name": "Compound_29972", + "mw": 275.69 + }, + { + "smiles": "C1CN(CCN1N)N", + "cid": 29974, + "name": "Compound_29974", + "mw": 116.17 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]", + "cid": 29976, + "name": "Compound_29976", + "mw": 677.62 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C=CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O", + "cid": 29978, + "name": "Compound_29978", + "mw": 349.39 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)C(=C)Cl", + "cid": 29979, + "name": "Compound_29979", + "mw": 211.65 + }, + { + "smiles": "CCOCC(C)OCC(C)OCC(C)O", + "cid": 29980, + "name": "Compound_29980", + "mw": 220.31 + }, + { + "smiles": "C1CCC(C(C1)[NH+]2CCCC2)OC(=O)NC3=CC=CC=C3Cl.[Cl-]", + "cid": 29983, + "name": "Compound_29983", + "mw": 359.3 + }, + { + "smiles": "C1CCC(C(C1)N2CCCC2)OC(=O)NC3=CC=CC=C3Cl", + "cid": 29984, + "name": "Compound_29984", + "mw": 322.84 + }, + { + "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2Cl)Cl.[Cl-]", + "cid": 29985, + "name": "Compound_29985", + "mw": 395.76 + }, + { + "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2Cl)Cl", + "cid": 29986, + "name": "Compound_29986", + "mw": 359.3 + }, + { + "smiles": "C1CC[NH+](CC1)C2CCCCC2OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", + "cid": 29987, + "name": "Compound_29987", + "mw": 407.77 + }, + { + "smiles": "C1CCN(CC1)C2CCCCC2OC(=O)NC3=C(C=CC=C3Cl)Cl", + "cid": 29988, + "name": "Compound_29988", + "mw": 371.31 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCCCC3.[Cl-]", + "cid": 29989, + "name": "Compound_29989", + "mw": 352.91 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCCCC3", + "cid": 29990, + "name": "Compound_29990", + "mw": 316.45 + }, + { + "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2C)C.[Cl-]", + "cid": 29991, + "name": "Compound_29991", + "mw": 354.92 + }, + { + "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=CC=C2C)C", + "cid": 29992, + "name": "Compound_29992", + "mw": 318.46 + }, + { + "smiles": "CC[NH+](CC)C1CCCCC1OC(=O)NC2=C(C=C(C=C2C)C)C.[Cl-]", + "cid": 29993, + "name": "Compound_29993", + "mw": 368.95 + }, + { + "smiles": "CCN(CC)C1CCCCC1OC(=O)NC2=C(C=C(C=C2C)C)C", + "cid": 29994, + "name": "Compound_29994", + "mw": 332.49 + }, + { + "smiles": "CCC1=C(C(=O)NC1=O)C", + "cid": 29995, + "name": "Compound_29995", + "mw": 139.15 + }, + { + "smiles": "CCCCCCNCCC", + "cid": 29996, + "name": "Compound_29996", + "mw": 143.27 + }, + { + "smiles": "CCCCCOP(=O)(OCC)OCC", + "cid": 29998, + "name": "Compound_29998", + "mw": 224.24 + }, + { + "smiles": "C1CCCN(CC1)CC(=O)C2=CC(=C(C=C2)O)O", + "cid": 29999, + "name": "Compound_29999", + "mw": 249.31 + }, + { + "smiles": "CCN1C(=O)C(=C(C1=O)Cl)Cl", + "cid": 30000, + "name": "Compound_30000", + "mw": 194.02 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)C)C", + "cid": 30001, + "name": "Compound_30001", + "mw": 175.23 + }, + { + "smiles": "CCOC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C(=O)C", + "cid": 30002, + "name": "Compound_30002", + "mw": 253.21 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)C=CC3=NC4=CC=CC=C4N3CCO", + "cid": 30003, + "name": "Compound_30003", + "mw": 304.35 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 30004, + "name": "Compound_30004", + "mw": 380.45 + }, + { + "smiles": "[H+].[H+].CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg+])OC)C.C(C(=O)[O-])[S-]", + "cid": 30005, + "name": "Compound_30005", + "mw": 562.05 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-]", + "cid": 30007, + "name": "Compound_30007", + "mw": 321.25 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C(=CC=C1)Cl)C", + "cid": 30008, + "name": "Compound_30008", + "mw": 284.79 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 30009, + "name": "Compound_30009", + "mw": 333.26 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)NC(=O)OCCN2CCCCC2", + "cid": 30010, + "name": "Compound_30010", + "mw": 296.8 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-]", + "cid": 30011, + "name": "Compound_30011", + "mw": 321.25 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)C", + "cid": 30012, + "name": "Compound_30012", + "mw": 284.79 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 30013, + "name": "Compound_30013", + "mw": 333.26 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCCN2CCCCC2", + "cid": 30014, + "name": "Compound_30014", + "mw": 296.8 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=C(C=C1)C)Cl.[Cl-]", + "cid": 30015, + "name": "Compound_30015", + "mw": 321.25 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC(=C(C=C1)C)Cl", + "cid": 30016, + "name": "Compound_30016", + "mw": 284.79 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)OCC[NH+]2CCCCC2)Cl.[Cl-]", + "cid": 30017, + "name": "Compound_30017", + "mw": 333.26 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)OCCN2CCCCC2)Cl", + "cid": 30018, + "name": "Compound_30018", + "mw": 296.8 + }, + { + "smiles": "CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 30019, + "name": "Compound_30019", + "mw": 238.29 + }, + { + "smiles": "CCCC(CC)C(=O)O", + "cid": 30020, + "name": "Compound_30020", + "mw": 130.19 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C(=[NH+]1)C4=CC5=C(C=C4)OCO5)OCO3.[Cl-]", + "cid": 30021, + "name": "Compound_30021", + "mw": 345.78 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C(=N1)C4=CC5=C(C=C4)OCO5)OCO3", + "cid": 30022, + "name": "Compound_30022", + "mw": 309.32 + }, + { + "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=CC=C3)OC.[Cl-]", + "cid": 30023, + "name": "Compound_30023", + "mw": 319.83 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=CC=C3)OC", + "cid": 30024, + "name": "Compound_30024", + "mw": 283.37 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NN=C(C)C(=O)O", + "cid": 30025, + "name": "Compound_30025", + "mw": 250.25 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl.[Cl-]", + "cid": 30026, + "name": "Compound_30026", + "mw": 341.67 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl", + "cid": 30027, + "name": "Compound_30027", + "mw": 305.21 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC(=C2)Cl)Cl.[Cl-]", + "cid": 30028, + "name": "Compound_30028", + "mw": 353.68 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC(=C2)Cl)Cl", + "cid": 30029, + "name": "Compound_30029", + "mw": 317.22 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=CC(=C1)Cl)Cl.[Cl-]", + "cid": 30030, + "name": "Compound_30030", + "mw": 341.67 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC(=CC(=C1)Cl)Cl", + "cid": 30031, + "name": "Compound_30031", + "mw": 305.21 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", + "cid": 30032, + "name": "Compound_30032", + "mw": 341.67 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 30033, + "name": "Compound_30033", + "mw": 305.21 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC=C2Cl)Cl.[Cl-]", + "cid": 30034, + "name": "Compound_30034", + "mw": 353.68 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC=C2Cl)Cl", + "cid": 30035, + "name": "Compound_30035", + "mw": 317.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 30036, + "name": "Compound_30036", + "mw": 293.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN(C)C", + "cid": 30037, + "name": "Compound_30037", + "mw": 256.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 30038, + "name": "Compound_30038", + "mw": 333.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN2CCCCC2", + "cid": 30039, + "name": "Compound_30039", + "mw": 296.8 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl.[Cl-]", + "cid": 30040, + "name": "Compound_30040", + "mw": 376.11 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 30041, + "name": "Compound_30041", + "mw": 339.65 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=CC=C1Cl.[Cl-]", + "cid": 30042, + "name": "Compound_30042", + "mw": 307.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC=CC=C1Cl", + "cid": 30043, + "name": "Compound_30043", + "mw": 270.76 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2Cl.[Cl-]", + "cid": 30044, + "name": "Compound_30044", + "mw": 319.23 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2Cl", + "cid": 30045, + "name": "Compound_30045", + "mw": 282.77 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=C(C=C1)Cl.[Cl-]", + "cid": 30046, + "name": "Compound_30046", + "mw": 307.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC=C(C=C1)Cl", + "cid": 30047, + "name": "Compound_30047", + "mw": 270.76 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 30048, + "name": "Compound_30048", + "mw": 319.23 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=C(C=C2)Cl", + "cid": 30049, + "name": "Compound_30049", + "mw": 282.77 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=CC=C1Br)Br.[Cl-]", + "cid": 30050, + "name": "Compound_30050", + "mw": 430.57 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=CC=C1Br)Br", + "cid": 30051, + "name": "Compound_30051", + "mw": 394.11 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=C(C=CC=C2Br)Br.[Cl-]", + "cid": 30052, + "name": "Compound_30052", + "mw": 442.58 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=C(C=CC=C2Br)Br", + "cid": 30053, + "name": "Compound_30053", + "mw": 406.12 + }, + { + "smiles": "CN1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)C", + "cid": 30054, + "name": "Compound_30054", + "mw": 350.6 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C(=O)NC5=C(C=C(C=C5)Cl)C(=N4)C6=CC=CC=C6", + "cid": 30055, + "name": "Compound_30055", + "mw": 626.5 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6C(C([C@@H](C(O6)CO[C@H]7C(C([C@@H](C(O7)CO)O)O)O)O)O)O", + "cid": 30056, + "name": "Compound_30056", + "mw": 698.8 + }, + { + "smiles": "COC1=C(C=C2C=[NH+]CCC2=C1)OC.[Cl-]", + "cid": 30057, + "name": "Compound_30057", + "mw": 227.69 + }, + { + "smiles": "COC1=C(C=C2C=NCCC2=C1)OC", + "cid": 30058, + "name": "Compound_30058", + "mw": 191.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=NC=C3C=C4C(=CC3=C2)OCO4)OC", + "cid": 30059, + "name": "Compound_30059", + "mw": 323.35 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2CC3=CC(=C(C=C3C=N2)OC)OC)OC", + "cid": 30060, + "name": "Compound_30060", + "mw": 341.41 + }, + { + "smiles": "CCCCCC1=[NH+]C=CC2=CC(=C(C=C21)OC)OC.[Cl-]", + "cid": 30061, + "name": "Compound_30061", + "mw": 295.81 + }, + { + "smiles": "CCCCCC1=NC=CC2=CC(=C(C=C21)OC)OC", + "cid": 30062, + "name": "Compound_30062", + "mw": 259.35 + }, + { + "smiles": "CCCCCC1=[NH+]CCC2=CC(=C(C=C21)OC)OC.[Cl-]", + "cid": 30063, + "name": "Compound_30063", + "mw": 297.83 + }, + { + "smiles": "CCCCCC1=NCCC2=CC(=C(C=C21)OC)OC", + "cid": 30064, + "name": "Compound_30064", + "mw": 261.37 + }, + { + "smiles": "CCC(C)CC1=NCCC2=CC(=C(C=C21)OC)OC", + "cid": 30065, + "name": "Compound_30065", + "mw": 261.37 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=[NH+]1)C(C)(C)C)OCO3.[Cl-]", + "cid": 30066, + "name": "Compound_30066", + "mw": 279.77 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C2C(=N1)C(C)(C)C)OCO3", + "cid": 30067, + "name": "Compound_30067", + "mw": 243.31 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C[NH+]1CCCCCCCC[NH+]4CC5=CC6=C(C=C5CC4C)OCO6)OCO3.[Cl-].[Cl-]", + "cid": 30068, + "name": "Compound_30068", + "mw": 565.58 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2CN1CCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3", + "cid": 30069, + "name": "Compound_30069", + "mw": 492.66 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C[NH+]1CCCCCCCCCC[NH+]4CC5=CC6=C(C=C5CC4C)OCO6)OCO3.[Cl-].[Cl-]", + "cid": 30070, + "name": "Compound_30070", + "mw": 593.64 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2CN1CCCCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3", + "cid": 30071, + "name": "Compound_30071", + "mw": 520.71 + }, + { + "smiles": "C[N+]1(CCC2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)CCCCCCCCCC[N+]6(CCC7=CC8=C(C=C7C6C9=CC1=C(C=C9)OCO1)OCO8)C.[I-].[I-]", + "cid": 30072, + "name": "Compound_30072", + "mw": 1016.75 + }, + { + "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC([NH2+]1)C)OCO3.[Cl-]", + "cid": 30074, + "name": "Compound_30074", + "mw": 325.88 + }, + { + "smiles": "CCCCC(C)(C)C1C2=CC3=C(C=C2CC(N1)C)OCO3", + "cid": 30075, + "name": "Compound_30075", + "mw": 289.42 + }, + { + "smiles": "CCCCN(C)N", + "cid": 30076, + "name": "Compound_30076", + "mw": 102.18 + }, + { + "smiles": "CN(C)N=NC1=CC=CC(=C1)C(=O)O", + "cid": 30077, + "name": "Compound_30077", + "mw": 193.21 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)C", + "cid": 30080, + "name": "Compound_30080", + "mw": 508.99 + }, + { + "smiles": "CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C(CNCCNCCN)N", + "cid": 30081, + "name": "Compound_30081", + "mw": 506.55 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 30082, + "name": "Compound_30082", + "mw": 617.55 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O", + "cid": 30083, + "name": "Compound_30083", + "mw": 573.58 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])Cl.[Cl-]", + "cid": 30084, + "name": "Compound_30084", + "mw": 164.03 + }, + { + "smiles": "COC1=CC=C(C=C1)[NH3+].[Cl-]", + "cid": 30085, + "name": "Compound_30085", + "mw": 159.62 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)[N+](=O)[O-]", + "cid": 30086, + "name": "Compound_30086", + "mw": 273.29 + }, + { + "smiles": "C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3", + "cid": 30087, + "name": "Compound_30087", + "mw": 286.33 + }, + { + "smiles": "C1CCC(CC1)C2CCC(CC2)C3=CC=CC=C3", + "cid": 30088, + "name": "Compound_30088", + "mw": 242.41 + }, + { + "smiles": "C1COCCN1CCNC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 30089, + "name": "Compound_30089", + "mw": 307.4 + }, + { + "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Ca+2]", + "cid": 30090, + "name": "Compound_30090", + "mw": 280.52 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C", + "cid": 30091, + "name": "Compound_30091", + "mw": 202.21 + }, + { + "smiles": "C1CN1C(=O)C2=CC(=CC=C2)Cl", + "cid": 30093, + "name": "Compound_30093", + "mw": 181.62 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O", + "cid": 30094, + "name": "Compound_30094", + "mw": 461.47 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)COCC(=[N+](C)C)N.[Cl-]", + "cid": 30095, + "name": "Compound_30095", + "mw": 270.8 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O", + "cid": 30097, + "name": "Compound_30097", + "mw": 562.66 + }, + { + "smiles": "C[N+]1(C2CCCC1CN(C2)CCOC3=CC(=CC=C3)OCCN4CC5CCCC(C4)[N+]5(C)C)C.[I-].[I-]", + "cid": 30098, + "name": "Compound_30098", + "mw": 726.53 + }, + { + "smiles": "CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O", + "cid": 30100, + "name": "Compound_30100", + "mw": 532.63 + }, + { + "smiles": "CC1C(C(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)O", + "cid": 30101, + "name": "Compound_30101", + "mw": 548.63 + }, + { + "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)N", + "cid": 30102, + "name": "Compound_30102", + "mw": 283.29 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]", + "cid": 30103, + "name": "Compound_30103", + "mw": 449.49 + }, + { + "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC)C3=CC=C(C=C3)S(=O)(=O)[O-].[K+].[K+]", + "cid": 30104, + "name": "Compound_30104", + "mw": 682.79 + }, + { + "smiles": "CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)O)OC)C3=CC=C(C=C3)S(=O)(=O)O", + "cid": 30105, + "name": "Compound_30105", + "mw": 606.61 + }, + { + "smiles": "C1CCC(C(C1)[NH+]2CCCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", + "cid": 30106, + "name": "Compound_30106", + "mw": 393.74 + }, + { + "smiles": "C1CCC(C(C1)N2CCCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl", + "cid": 30107, + "name": "Compound_30107", + "mw": 357.28 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)O", + "cid": 30108, + "name": "Compound_30108", + "mw": 233.27 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C[N+]1(C)CCCC[N+]4(CC5=CC6=C(C=C5CC4C)OCO6)C)OCO3.[I-].[I-]", + "cid": 30109, + "name": "Compound_30109", + "mw": 720.43 + }, + { + "smiles": "CC(COC(C)COC(C)COC)O", + "cid": 30111, + "name": "Compound_30111", + "mw": 206.28 + }, + { + "smiles": "CC(COC(C)COC(C)COC(C)COC)O", + "cid": 30112, + "name": "Compound_30112", + "mw": 264.36 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])OC)[NH3+].[Cl-].[Cl-]", + "cid": 30113, + "name": "Compound_30113", + "mw": 317.22 + }, + { + "smiles": "C1COCCN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)N3CCOCC3", + "cid": 30114, + "name": "Compound_30114", + "mw": 368.65 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg].C1=CC=C(C=C1)[Hg+].[SH-]", + "cid": 30115, + "name": "Compound_30115", + "mw": 588.47 + }, + { + "smiles": "CCCC[Se][Se]CCCC", + "cid": 30116, + "name": "Compound_30116", + "mw": 272.15 + }, + { + "smiles": "C(C(C(C(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 30117, + "name": "Compound_30117", + "mw": 333.68 + }, + { + "smiles": "CCC[NH2+]C(=NC(=N)N)N.[Cl-]", + "cid": 30118, + "name": "Compound_30118", + "mw": 179.66 + }, + { + "smiles": "CCCN=C(N)N=C(N)N", + "cid": 30119, + "name": "Compound_30119", + "mw": 143.19 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)N=C(S2)N", + "cid": 30120, + "name": "Compound_30120", + "mw": 184.65 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)SC(=N2)N", + "cid": 30121, + "name": "Compound_30121", + "mw": 184.65 + }, + { + "smiles": "CCOC(=O)COC(=O)C(=C)C", + "cid": 30122, + "name": "Compound_30122", + "mw": 172.18 + }, + { + "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=CC6=NC(=C2)C(=C6C)C=C)[N-]5)C)CCC(=O)O)C4=N3)C(=O)OC)[O-])C)C.[Mg+2]", + "cid": 30123, + "name": "Compound_30123", + "mw": 612.97 + }, + { + "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C", + "cid": 30124, + "name": "Compound_30124", + "mw": 590.68 + }, + { + "smiles": "CCN(C1CC1)C(=O)C2=CC(=NC(=C2)Cl)Cl", + "cid": 30125, + "name": "Compound_30125", + "mw": 259.14 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 30126, + "name": "Compound_30126", + "mw": 330.82 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 30127, + "name": "Compound_30127", + "mw": 275.53 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)Br", + "cid": 30128, + "name": "Compound_30128", + "mw": 319.98 + }, + { + "smiles": "CC12CCC3C(C1CC(C2=O)Cl)CCC4=CC=CC=C34", + "cid": 30129, + "name": "Compound_30129", + "mw": 288.82 + }, + { + "smiles": "CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC", + "cid": 30130, + "name": "Compound_30130", + "mw": 266.73 + }, + { + "smiles": "CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2", + "cid": 30131, + "name": "Compound_30131", + "mw": 273.38 + }, + { + "smiles": "C1C[NH2+][C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O.[Cl-]", + "cid": 30132, + "name": "Compound_30132", + "mw": 289.76 + }, + { + "smiles": "C1CN[C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O", + "cid": 30133, + "name": "Compound_30133", + "mw": 253.3 + }, + { + "smiles": "CCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", + "cid": 30135, + "name": "Compound_30135", + "mw": 281.36 + }, + { + "smiles": "CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O", + "cid": 30137, + "name": "Compound_30137", + "mw": 295.38 + }, + { + "smiles": "CCCCCCCC(Cl)Cl", + "cid": 30140, + "name": "Compound_30140", + "mw": 183.12 + }, + { + "smiles": "CCCCCCC[N+](C)(C)C.[I-]", + "cid": 30141, + "name": "Compound_30141", + "mw": 285.21 + }, + { + "smiles": "CC[O-].[Tl+]", + "cid": 30143, + "name": "Compound_30143", + "mw": 249.44 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)Cl)[N+](=O)[O-]", + "cid": 30144, + "name": "Compound_30144", + "mw": 242.44 + }, + { + "smiles": "COC(C(C(F)(F)F)(C(F)(F)F)Br)(F)Br", + "cid": 30145, + "name": "Compound_30145", + "mw": 371.87 + }, + { + "smiles": "CC1=CC=C(C=C1)SC(C[N+](=O)[O-])C2=CC=C(C=C2)NC(=O)C", + "cid": 30146, + "name": "Compound_30146", + "mw": 330.41 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NS(=O)(=O)[O-])C(=O)[O-])C.[Na+].[Na+]", + "cid": 30147, + "name": "Compound_30147", + "mw": 473.44 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NS(=O)(=O)O)C(=O)O)C", + "cid": 30148, + "name": "Compound_30148", + "mw": 429.48 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(O2)CO", + "cid": 30149, + "name": "Compound_30149", + "mw": 188.23 + }, + { + "smiles": "CC(=NOC(=O)NC)C(C)(C)[N+](=O)[O-]", + "cid": 30150, + "name": "Compound_30150", + "mw": 203.2 + }, + { + "smiles": "C[N+]1(CCCCCC1)C.[Br-]", + "cid": 30151, + "name": "Compound_30151", + "mw": 208.14 + }, + { + "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Cu+2]", + "cid": 30153, + "name": "Compound_30153", + "mw": 217.61 + }, + { + "smiles": "CC1(CCNCC(N1C)(C)C)C", + "cid": 30155, + "name": "Compound_30155", + "mw": 170.3 + }, + { + "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C", + "cid": 30156, + "name": "Compound_30156", + "mw": 252.7 + }, + { + "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C3=CC=CC=C3", + "cid": 30157, + "name": "Compound_30157", + "mw": 314.77 + }, + { + "smiles": "CCCCOCCOC(=O)CCC", + "cid": 30158, + "name": "Compound_30158", + "mw": 188.27 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CBr)Cl", + "cid": 30159, + "name": "Compound_30159", + "mw": 239.93 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3", + "cid": 30160, + "name": "Compound_30160", + "mw": 329.48 + }, + { + "smiles": "CC(C)NCC1CC2=CC=CC=C2O1", + "cid": 30162, + "name": "Compound_30162", + "mw": 191.27 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=CC=CC=C2.[Cl-]", + "cid": 30163, + "name": "Compound_30163", + "mw": 233.74 + }, + { + "smiles": "CC(C)COC(=O)OC1=CC=C(C=C1)NC(=O)C", + "cid": 30164, + "name": "Compound_30164", + "mw": 251.28 + }, + { + "smiles": "CCCC[NH+]1CCCC1C2=CNC3=CC=CC=C32.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 30166, + "name": "Compound_30166", + "mw": 421.61 + }, + { + "smiles": "CCCCN1CCCC1C2=CNC3=CC=CC=C32", + "cid": 30167, + "name": "Compound_30167", + "mw": 242.37 + }, + { + "smiles": "C[NH+]1CCCC1C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 30168, + "name": "Compound_30168", + "mw": 469.65 + }, + { + "smiles": "CN1CCCC1C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4", + "cid": 30169, + "name": "Compound_30169", + "mw": 290.41 + }, + { + "smiles": "CC[Si](CC)(CC)OCCN(C)C", + "cid": 30170, + "name": "Compound_30170", + "mw": 203.4 + }, + { + "smiles": "CCCCN(CCCC)CCO[Si](CC)(CC)CC", + "cid": 30171, + "name": "Compound_30171", + "mw": 287.56 + }, + { + "smiles": "CC[Si](CC)(OCCN)OCCN", + "cid": 30172, + "name": "Compound_30172", + "mw": 206.36 + }, + { + "smiles": "CC[Si](CC)(CC)OCCNCCO[Si](CC)(CC)CC", + "cid": 30173, + "name": "Compound_30173", + "mw": 333.67 + }, + { + "smiles": "CC=C(C)C1CC1", + "cid": 30175, + "name": "Compound_30175", + "mw": 96.17 + }, + { + "smiles": "CCN(CC)C(=O)OCCCl", + "cid": 30176, + "name": "Compound_30176", + "mw": 179.65 + }, + { + "smiles": "CC=C(C=C)C=O", + "cid": 30177, + "name": "Compound_30177", + "mw": 96.13 + }, + { + "smiles": "CC(=O)CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3", + "cid": 30178, + "name": "Compound_30178", + "mw": 362.47 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 30179, + "name": "Compound_30179", + "mw": 343.9 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC", + "cid": 30180, + "name": "Compound_30180", + "mw": 307.43 + }, + { + "smiles": "CC1CC(=O)CC(C1=O)(C)C", + "cid": 30181, + "name": "Compound_30181", + "mw": 154.21 + }, + { + "smiles": "C[NH+](C)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]", + "cid": 30183, + "name": "Compound_30183", + "mw": 383.15 + }, + { + "smiles": "CN(C)CCSC1=NC2=CC=CC=C2N1", + "cid": 30184, + "name": "Compound_30184", + "mw": 221.33 + }, + { + "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C", + "cid": 30185, + "name": "Compound_30185", + "mw": 868.07 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", + "cid": 30186, + "name": "Compound_30186", + "mw": 416.47 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 30187, + "name": "Compound_30187", + "mw": 362.37 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", + "cid": 30188, + "name": "Compound_30188", + "mw": 400.47 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)SC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 30189, + "name": "Compound_30189", + "mw": 330.37 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O", + "cid": 30190, + "name": "Compound_30190", + "mw": 414.5 + }, + { + "smiles": "C(=C(C(Cl)Cl)Cl)Cl", + "cid": 30191, + "name": "Compound_30191", + "mw": 179.86 + }, + { + "smiles": "C(=C(C(F)(F)F)Br)C(F)(F)F", + "cid": 30192, + "name": "Compound_30192", + "mw": 242.94 + }, + { + "smiles": "CCC(CCOC)(C(=O)OCC)C(=O)OCC", + "cid": 30193, + "name": "Compound_30193", + "mw": 246.3 + }, + { + "smiles": "CCCC(CCOC)(C(=O)OCC)C(=O)OCC", + "cid": 30194, + "name": "Compound_30194", + "mw": 260.33 + }, + { + "smiles": "CCCCC(CCOC)(C(=O)OCC)C(=O)OCC", + "cid": 30195, + "name": "Compound_30195", + "mw": 274.36 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C", + "cid": 30196, + "name": "Compound_30196", + "mw": 334.5 + }, + { + "smiles": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 30198, + "name": "Compound_30198", + "mw": 346.16 + }, + { + "smiles": "CC1NC(=O)C2=CC=CC=C2O1", + "cid": 30199, + "name": "Compound_30199", + "mw": 163.18 + }, + { + "smiles": "C(=CCl)C=O", + "cid": 30201, + "name": "Compound_30201", + "mw": 90.51 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)CCO", + "cid": 30202, + "name": "Compound_30202", + "mw": 186.23 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Cl-]", + "cid": 30203, + "name": "Compound_30203", + "mw": 414.94 + }, + { + "smiles": "C1=CC=C(C=C1)CN(C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4", + "cid": 30204, + "name": "Compound_30204", + "mw": 378.48 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173.26 + }, + { + "smiles": "CC1=C(OC=N1)C", + "cid": 30214, + "name": "Compound_30214", + "mw": 97.12 + }, + { + "smiles": "CC1=C(OC(=N1)C)C", + "cid": 30215, + "name": "Compound_30215", + "mw": 111.14 + }, + { + "smiles": "COC(=O)NC1=CC=CC=C1Cl", + "cid": 30216, + "name": "Compound_30216", + "mw": 185.61 + }, + { + "smiles": "CC1CC2=C(CN1)C3=C(C=CC=C3N2)CCC4=CN=C(C=C4)C", + "cid": 30217, + "name": "Compound_30217", + "mw": 305.43 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=C2CN(C)C)C)CCC3=CN=C(C=C3)C", + "cid": 30218, + "name": "Compound_30218", + "mw": 321.47 + }, + { + "smiles": "CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O", + "cid": 30219, + "name": "Compound_30219", + "mw": 314.47 + }, + { + "smiles": "CCCOC(C)OCC", + "cid": 30220, + "name": "Compound_30220", + "mw": 132.2 + }, + { + "smiles": "CCN1C(=CC=C(C=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)Cl)SC5=C1C6=CC=CC=C6C=C5.[I-]", + "cid": 30221, + "name": "Compound_30221", + "mw": 653.05 + }, + { + "smiles": "CCC(CC)C(=O)N(CCCN(C)C)C1=C(C=CC=C1C)C", + "cid": 30223, + "name": "Compound_30223", + "mw": 304.48 + }, + { + "smiles": "CCCCOC1=CC(=C(C(=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC=CC=C2)C", + "cid": 30224, + "name": "Compound_30224", + "mw": 408.59 + }, + { + "smiles": "CCN(CC)CCN(C=O)C1=C(C=CC=C1C)C", + "cid": 30225, + "name": "Compound_30225", + "mw": 248.37 + }, + { + "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C=CC", + "cid": 30226, + "name": "Compound_30226", + "mw": 288.44 + }, + { + "smiles": "CCC(=C(C)C(=O)C)C", + "cid": 30227, + "name": "Compound_30227", + "mw": 126.2 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)N=O", + "cid": 30228, + "name": "Compound_30228", + "mw": 164.21 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC(=CC=C2)OC", + "cid": 30229, + "name": "Compound_30229", + "mw": 255.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(=O)O", + "cid": 30230, + "name": "Compound_30230", + "mw": 269.3 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O", + "cid": 30231, + "name": "Compound_30231", + "mw": 612.58 + }, + { + "smiles": "CCCCOC(=O)OC1=CC=CC=C1C(=O)O", + "cid": 30232, + "name": "Compound_30232", + "mw": 238.24 + }, + { + "smiles": "CCCOCCOC(=O)C", + "cid": 30233, + "name": "Compound_30233", + "mw": 146.19 + }, + { + "smiles": "CCC1=C(C(=C(C=C1)C)C(=O)O)O", + "cid": 30234, + "name": "Compound_30234", + "mw": 180.2 + }, + { + "smiles": "CCC(C)C1=C(C(=C(C=C1)C)C(=O)O)O", + "cid": 30235, + "name": "Compound_30235", + "mw": 208.26 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C(C)C)O)C(=O)O", + "cid": 30236, + "name": "Compound_30236", + "mw": 222.28 + }, + { + "smiles": "CCC(C)(C)C1=C(C(=C(C=C1)C)C(=O)O)O", + "cid": 30237, + "name": "Compound_30237", + "mw": 222.28 + }, + { + "smiles": "CCOC(=O)C(C)(CCOC)C(=O)OCC", + "cid": 30238, + "name": "Compound_30238", + "mw": 232.28 + }, + { + "smiles": "CCOC(=O)C(CCOC)(C(C)C)C(=O)OCC", + "cid": 30239, + "name": "Compound_30239", + "mw": 260.33 + }, + { + "smiles": "C1=C(ON=C1Cl)C(=O)O", + "cid": 30240, + "name": "Compound_30240", + "mw": 147.52 + }, + { + "smiles": "CC(CN)C1=CNC2=C1C=C(C=C2)OC", + "cid": 30241, + "name": "Compound_30241", + "mw": 204.27 + }, + { + "smiles": "C1=CC(=CN=C1)[Hg]C2=CN=CC=C2", + "cid": 30242, + "name": "Compound_30242", + "mw": 356.78 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N", + "cid": 30243, + "name": "Compound_30243", + "mw": 559.32 + }, + { + "smiles": "CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", + "cid": 30244, + "name": "Compound_30244", + "mw": 354.52 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C#N)NCC", + "cid": 30245, + "name": "Compound_30245", + "mw": 192.23 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C#N)NC(C)C", + "cid": 30246, + "name": "Compound_30246", + "mw": 206.25 + }, + { + "smiles": "CC(=CCC(COC(=O)C)C(=C)C)C", + "cid": 30247, + "name": "Compound_30247", + "mw": 196.29 + }, + { + "smiles": "CC1CCC(CC1OC(=O)C)C(=C)C", + "cid": 30248, + "name": "Compound_30248", + "mw": 196.29 + }, + { + "smiles": "CC(C)CCCC(C)CCOC(=O)C", + "cid": 30249, + "name": "Compound_30249", + "mw": 200.32 + }, + { + "smiles": "CNC(=O)NC1=CC(=C(C=C1)OC)Cl", + "cid": 30250, + "name": "Compound_30250", + "mw": 214.65 + }, + { + "smiles": "CC(C)[NH2+]CC(C1=CC2=CC=CC=C2C=C1)Cl.[Cl-]", + "cid": 30251, + "name": "Compound_30251", + "mw": 284.23 + }, + { + "smiles": "CC(C)NCC(C1=CC2=CC=CC=C2C=C1)Cl", + "cid": 30252, + "name": "Compound_30252", + "mw": 247.77 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+]2CCOCC2.[Cl-]", + "cid": 30253, + "name": "Compound_30253", + "mw": 313.83 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCCN2CCOCC2", + "cid": 30254, + "name": "Compound_30254", + "mw": 277.36 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC[NH+]2CCOCC2.[Cl-]", + "cid": 30255, + "name": "Compound_30255", 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"smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN2CCCCC2", + "cid": 30264, + "name": "Compound_30264", + "mw": 305.42 + }, + { + "smiles": "C.CCCC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCCCC2)O.[Cl-]", + "cid": 30265, + "name": "Compound_30265", + "mw": 343.9 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN2CCCCC2)O", + "cid": 30266, + "name": "Compound_30266", + "mw": 291.39 + }, + { + "smiles": "CC(C)CC(=O)N=C(N)[NH2+]CC1=CC=CC=C1.CC(C)CC(=O)N=C(N)[NH2+]CC1=CC=CC=C1.[O-]S(=O)(=O)[O-]", + "cid": 30267, + "name": "Compound_30267", + "mw": 564.71 + }, + { + "smiles": "CC(C)CC(=O)NC(=NCC1=CC=CC=C1)N", + "cid": 30268, + "name": "Compound_30268", + "mw": 233.31 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", + "cid": 30269, + "name": "Compound_30269", + "mw": 243.73 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCC[NH+](C)C.[Cl-]", + "cid": 30270, + "name": "Compound_30270", + "mw": 273.76 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCCN(C)C", + "cid": 30271, + "name": "Compound_30271", + "mw": 237.3 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", + "cid": 30272, + "name": "Compound_30272", + "mw": 271.79 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCCN(C)C", + "cid": 30273, + "name": "Compound_30273", + "mw": 235.33 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCC[NH+](C)C.[Cl-]", + "cid": 30274, + "name": "Compound_30274", + "mw": 301.81 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN(C)C", + "cid": 30275, + "name": "Compound_30275", + "mw": 265.35 + }, + { + "smiles": "CC(C)C(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", + "cid": 30276, + "name": "Compound_30276", + "mw": 271.79 + }, + { + "smiles": "CC(C)C(=O)C1=CC=CC=C1OCCN(C)C", + "cid": 30277, + "name": "Compound_30277", + "mw": 235.33 + }, + { + "smiles": "CCCCCC(=O)C1=CC=CC=C1OCC[NH+](C)C.[Cl-]", + "cid": 30278, + "name": "Compound_30278", + "mw": 299.84 + }, + { + "smiles": "CCCCCC(=O)C1=CC=CC=C1OCCN(C)C", + "cid": 30279, + "name": "Compound_30279", + "mw": 263.38 + }, + { + "smiles": "CCC(C1=CC=CC=C1OCC[NH+](C)C)O.[Cl-]", + "cid": 30280, + "name": "Compound_30280", + "mw": 259.78 + }, + { + "smiles": "CCC(C1=CC=CC=C1OCCN(C)C)O", + "cid": 30281, + "name": "Compound_30281", + "mw": 223.32 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC[NH+](C)C)O.[Cl-]", + "cid": 30282, + "name": "Compound_30282", + "mw": 259.73 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCN(C)C)O", + "cid": 30283, + "name": "Compound_30283", + "mw": 223.27 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCC[NH+](C)C)O.[Cl-]", + "cid": 30284, + "name": "Compound_30284", + "mw": 287.79 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN(C)C)O", + "cid": 30285, + "name": "Compound_30285", + "mw": 251.33 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCC[NH+](CC)CC.[Cl-]", + "cid": 30286, + "name": "Compound_30286", + "mw": 299.84 + }, + { + "smiles": "CCCC(=O)C1=CC=CC=C1OCCN(CC)CC", + "cid": 30287, + "name": "Compound_30287", + "mw": 263.38 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCC[NH+](CC)CC.[Cl-]", + "cid": 30288, + "name": "Compound_30288", + "mw": 344.84 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCCN(CC)CC", + "cid": 30289, + "name": "Compound_30289", + "mw": 308.38 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[NH3+])OCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 30290, + "name": "Compound_30290", + "mw": 351.32 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)N)OCCN(CC)CC", + "cid": 30291, + "name": "Compound_30291", + "mw": 278.4 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C(=O)CC(C)C.[Cl-]", + "cid": 30292, + "name": "Compound_30292", + "mw": 313.87 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)CC(C)C", + "cid": 30293, + "name": "Compound_30293", + "mw": 277.41 + }, + { + "smiles": "CCCC(C1=CC=CC=C1OCC[NH+](CC)CC)O.[Cl-]", + "cid": 30294, + "name": "Compound_30294", + "mw": 301.86 + }, + { + "smiles": "CCCC(C1=CC=CC=C1OCCN(CC)CC)O", + "cid": 30295, + "name": "Compound_30295", + "mw": 265.4 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCC[NH+](CC)CC)O.[Cl-]", + "cid": 30296, + "name": "Compound_30296", + "mw": 315.84 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OCCN(CC)CC)O", + "cid": 30297, + "name": "Compound_30297", + "mw": 279.38 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(=O)CC(C)C.[Cl-]", + "cid": 30298, + "name": "Compound_30298", + "mw": 313.87 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(=O)CC(C)C", + "cid": 30299, + "name": "Compound_30299", + "mw": 277.41 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=CC=C1C(=O)C)C(C)C.[Cl-]", + "cid": 30300, + "name": "Compound_30300", + "mw": 299.84 + }, + { + "smiles": "CC(C)N(CCOC1=CC=CC=C1C(=O)C)C(C)C", + "cid": 30301, + "name": "Compound_30301", + "mw": 263.38 + }, + { + "smiles": "CC(C)C(=O)C1=CC=CC=C1OCC[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 30302, + "name": "Compound_30302", + "mw": 327.9 + }, + { + "smiles": "CC(C)C(=O)C1=CC=CC=C1OCCN(C(C)C)C(C)C", + "cid": 30303, + "name": "Compound_30303", + "mw": 291.44 + }, + { + "smiles": "CCCC(=O)C1=C(C=CC(=C1)Cl)OCCN(C(C)C)C(C)C", + "cid": 30304, + "name": "Compound_30304", + "mw": 325.88 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCC[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 30305, + "name": "Compound_30305", + "mw": 372.89 + }, + { + "smiles": "CCCC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])OCCN(C(C)C)C(C)C", + "cid": 30306, + "name": "Compound_30306", + "mw": 336.43 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=CC(=C1)C(=O)C)C(C)C.[Cl-]", + "cid": 30307, + "name": "Compound_30307", + "mw": 299.84 + }, + { + "smiles": "CC(C)N(CCOC1=CC=CC(=C1)C(=O)C)C(C)C", + "cid": 30308, + "name": "Compound_30308", + "mw": 263.38 + }, + { + "smiles": "CCCC(=O)C1=CC=C(C=C1)OCC[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 30309, + "name": "Compound_30309", + "mw": 327.9 + }, + { + "smiles": "CCCC(=O)C1=CC=C(C=C1)OCCN(C(C)C)C(C)C", + "cid": 30310, + "name": "Compound_30310", + "mw": 291.44 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OC)OCC[NH+]2CCOCC2.[Cl-]", + "cid": 30311, + "name": "Compound_30311", + 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"smiles": "CCN1CCCC1COC(=O)NC2=C(C=CC=C2C)C", + "cid": 30366, + "name": "Compound_30366", + "mw": 276.38 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OCC2CCN(C2)C", + "cid": 30367, + "name": "Compound_30367", + "mw": 248.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCN(C2)C", + "cid": 30369, + "name": "Compound_30369", + "mw": 262.35 + }, + { + "smiles": "CCN1CCC(C1)COC(=O)NC2=C(C=CC=C2C)C", + "cid": 30370, + "name": "Compound_30370", + "mw": 276.38 + }, + { + "smiles": "CCN1CCC(C1)COC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 30371, + "name": "Compound_30371", + "mw": 296.8 + }, + { + "smiles": "CC[NH+]1CCCC(C1)COC(=O)NC2=CC=CC=C2C.[Cl-]", + "cid": 30372, + "name": "Compound_30372", + "mw": 312.84 + }, + { + "smiles": "CCN1CCCC(C1)COC(=O)NC2=CC=CC=C2C", + "cid": 30373, + "name": "Compound_30373", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OCC2CCCN(C2)C", + "cid": 30374, + "name": "Compound_30374", + "mw": 276.38 + }, + { + "smiles": "CCN1CCCC(C1)COC(=O)NC2=C(C=CC=C2C)C", + "cid": 30375, + "name": "Compound_30375", + "mw": 290.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCCN(C2)C", + "cid": 30376, + "name": "Compound_30376", + "mw": 296.8 + }, + { + "smiles": "CCN1CCCC(C1)COC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 30377, + "name": "Compound_30377", + "mw": 310.83 + }, + { + "smiles": "C[N+](C)(C)C1(CCCCC1)CC2=CC=CC=C2.[I-]", + "cid": 30378, + "name": "Compound_30378", + "mw": 359.29 + }, + { + "smiles": "C1CCC(C1)(CC2=CC=CC=C2)NC=O", + "cid": 30380, + "name": "Compound_30380", + "mw": 203.29 + }, + { + "smiles": "C[N+](C)(C)C1(CCCC1)CC2=CC=CC=C2.[I-]", + "cid": 30381, + "name": "Compound_30381", + "mw": 345.27 + }, + { + "smiles": "CC(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 30383, + "name": "Compound_30383", + "mw": 157.64 + }, + { + "smiles": "CNC(=O)NC1=CC(=CC=C1)Cl", + "cid": 30384, + "name": "Compound_30384", + "mw": 184.63 + }, + { + "smiles": "C1=CC2=C(C=C[NH+]=C2)C(=C1)O.[Cl-]", + "cid": 30385, + "name": "Compound_30385", + "mw": 181.62 + }, + { + "smiles": "C1=CC2=C(C=CN=C2)C(=C1)O", + "cid": 30386, + "name": "Compound_30386", + "mw": 145.16 + }, + { + "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Te+4]", + "cid": 30387, + "name": "Compound_30387", + "mw": 720.7 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OC", + "cid": 30388, + "name": "Compound_30388", + "mw": 324.38 + }, + { + "smiles": "CC(=C)CC1=CC=CC=C1O", + "cid": 30389, + "name": "Compound_30389", + "mw": 148.2 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN(C)C", + "cid": 30391, + "name": "Compound_30391", + "mw": 381.48 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN(CC)CC", + "cid": 30392, + "name": "Compound_30392", + "mw": 409.53 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCN4CCCCC4", + "cid": 30393, + "name": "Compound_30393", + "mw": 421.54 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCCN(C)C", + "cid": 30394, + "name": "Compound_30394", + "mw": 395.5 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCCN4CCCCC4", + "cid": 30396, + "name": "Compound_30396", + "mw": 435.57 + }, + { + "smiles": "CCCCCCCCCCC(C)CCCCCC", + "cid": 30398, + "name": "Compound_30398", + "mw": 254.5 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=O)NC(=O)N2", + "cid": 30399, + "name": "Compound_30399", + "mw": 204.19 + }, + { + "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCO", + "cid": 30401, + "name": "Compound_30401", + "mw": 332.76 + }, + { + "smiles": "COC1=CC2=C(C=C1)OCN(C2=O)C3=CC=CC=C3", + "cid": 30402, + "name": "Compound_30402", + "mw": 255.27 + }, + { + "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 30403, + "name": "Compound_30403", + "mw": 294.14 + }, + { + "smiles": "C1N(C(=O)C2=CC=CC=C2O1)C3=CC(=C(C=C3)Cl)Cl", + "cid": 30404, + "name": "Compound_30404", + "mw": 294.14 + }, + { + "smiles": "C1N(C(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 30405, + "name": "Compound_30405", + "mw": 315.24 + }, + { + "smiles": "C1N(C(=O)C2=C(O1)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3", + "cid": 30406, + "name": "Compound_30406", + "mw": 294.14 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(OC3=CC=CC=C3C2=O)CCCl", + "cid": 30407, + "name": "Compound_30407", + "mw": 287.75 + }, + { + "smiles": "CCCN1COC2=CC=CC=C2C1=O", + "cid": 30408, + "name": "Compound_30408", + "mw": 191.23 + }, + { + "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]", + "cid": 30409, + "name": "Compound_30409", + "mw": 236.23 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C4=CC=CC=C4", + "cid": 30410, + "name": "Compound_30410", + "mw": 345.4 + }, + { + "smiles": "CN(C)C=CC1=NC=NC=C1", + "cid": 30411, + "name": "Compound_30411", + "mw": 149.2 + }, + { + "smiles": "CC(C)NC(=O)OC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", + "cid": 30429, + "name": "Compound_30429", + "mw": 350.43 + }, + { + "smiles": "CC1N(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 30430, + "name": "Compound_30430", + "mw": 239.27 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"smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)NC3=CC=CC=C3C(=O)O", + "cid": 30441, + "name": "Compound_30441", + "mw": 317.34 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)CC2=CC=CC=C2", + "cid": 30442, + "name": "Compound_30442", + "mw": 321.34 + }, + { + "smiles": "CC(C#C)Cl", + "cid": 30443, + "name": "Compound_30443", + "mw": 88.54 + }, + { + "smiles": "CCN(CC)CCNC1(CCCCC1)CC2=CC=CC=C2", + "cid": 30445, + "name": "Compound_30445", + "mw": 288.48 + }, + { + "smiles": "CC=CCN", + "cid": 30447, + "name": "Compound_30447", + "mw": 71.12 + }, + { + "smiles": "CN1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", + "cid": 30448, + "name": "Compound_30448", + "mw": 194.19 + }, + { + "smiles": "CC(=O)N1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", + "cid": 30449, + "name": "Compound_30449", + "mw": 222.2 + }, + { + "smiles": "CCC(=O)N1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]", + "cid": 30450, + "name": "Compound_30450", + "mw": 236.23 + }, + { + "smiles": "C1C2=C(CON1CCOC(=O)N)C=C(C=C2)[N+](=O)[O-]", + "cid": 30451, + "name": "Compound_30451", + "mw": 267.24 + }, + { + "smiles": "C1C2=C(CON1CCC3=CC=[NH+]C=C3)C=C(C=C2)[N+](=O)[O-].[Cl-]", + "cid": 30452, + "name": "Compound_30452", + "mw": 321.76 + }, + { + "smiles": "C1C2=C(CON1CCC3=CC=NC=C3)C=C(C=C2)[N+](=O)[O-]", + "cid": 30453, + "name": "Compound_30453", + "mw": 285.3 + }, + { + "smiles": "CN1CC2=C(CO1)C=C(C=C2)Cl", + "cid": 30454, + "name": "Compound_30454", + "mw": 183.64 + }, + { + "smiles": "C1C2=C(CON1)C=C(C=C2)N", + "cid": 30455, + "name": "Compound_30455", + "mw": 150.18 + }, + { + "smiles": "C1C2=C(CON1C(=O)N)C=C(C=C2)Cl", + "cid": 30456, + "name": "Compound_30456", + "mw": 212.64 + }, + { + "smiles": "C1C2=C(CON1CCOC(=O)N)C=C(C=C2)Cl", + "cid": 30457, + "name": "Compound_30457", + "mw": 256.69 + }, + { + "smiles": "CC(C[NH+]1CC2CCC(C1)CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 30458, + "name": "Compound_30458", + "mw": 385.98 + }, + { + "smiles": "CC(CN1CC2CCC(C1)CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 30459, + "name": "Compound_30459", + "mw": 349.52 + }, + { + "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)N", + "cid": 30461, + "name": "Compound_30461", + "mw": 206.24 + }, + { + "smiles": "CCCN1COC2=C(C1=O)C=C(C=C2)N(C)C", + "cid": 30463, + "name": "Compound_30463", + "mw": 234.3 + }, + { + "smiles": "C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2]", + "cid": 30465, + "name": "Compound_30465", + "mw": 171.16 + }, + { + "smiles": "CCN1CCCC(C1)NC2=NC(=NC(=C2)C)N=C(N)NC3=CC(=C(C=C3)Cl)Cl", + "cid": 30466, + "name": "Compound_30466", + "mw": 422.36 + }, + { + "smiles": "C1[C@H]([C@H]1OC2=C(C=CC=C2Cl)Cl)[NH3+].[Cl-]", + "cid": 30467, + "name": "Compound_30467", + "mw": 254.54 + }, + { + "smiles": "C1[C@H]([C@H]1OC2=C(C=CC=C2Cl)Cl)N", + "cid": 30468, + "name": "Compound_30468", + "mw": 218.08 + }, + { + "smiles": "CC1=CC=C(C=C1)OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 30469, + "name": "Compound_30469", + "mw": 518.28 + }, + { + "smiles": "C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)OC1=CC=CC=C1OC.[Br-].[Br-]", + "cid": 30471, + "name": "Compound_30471", + "mw": 534.27 + }, + { + "smiles": "C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 30473, + "name": "Compound_30473", + "mw": 729.5 + }, + { + "smiles": "CC[Hg+].C(C(C(=O)O)N)[S-]", + "cid": 30475, + "name": "Compound_30475", + "mw": 349.81 + }, + { + "smiles": "CC(C)C1=NN=C(N(C1=O)N)SC", + "cid": 30478, + "name": "Compound_30478", + "mw": 200.27 + }, + { + "smiles": "CC(C)(C)C1=NN=C(N(C1=O)N)SC", + "cid": 30479, + "name": "Compound_30479", + "mw": 214.29 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCC[NH+]2CCOCC2.[Cl-]", + "cid": 30480, + "name": "Compound_30480", + "mw": 343.85 + }, + { + "smiles": "CCCC(=O)C1=C(C=C(C=C1)OC)OCCN2CCOCC2", + "cid": 30481, + "name": "Compound_30481", + "mw": 307.39 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC[NH+]2CCCCC2)O.[Cl-]", + "cid": 30482, + "name": "Compound_30482", + "mw": 299.8 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCN2CCCCC2)O", + "cid": 30483, + "name": "Compound_30483", + "mw": 263.34 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CC=C)CC=C.[Br-].[Br-]", + "cid": 30484, + "name": "Compound_30484", + "mw": 414.27 + }, + { + "smiles": "C(CCS)CN", + "cid": 30486, + "name": "Compound_30486", + "mw": 105.21 + }, + { + "smiles": "C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2", + "cid": 30487, + "name": "Compound_30487", + "mw": 191.27 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)[Hg].CC(=O)O", + "cid": 30488, + "name": "Compound_30488", + "mw": 408.87 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)[Hg]", + "cid": 30489, + "name": "Compound_30489", + "mw": 348.82 + }, + { + "smiles": "C1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 30490, + "name": "Compound_30490", + "mw": 236.36 + }, + { + "smiles": "CC1=NC(=C(N1C)Br)[N+](=O)[O-]", + "cid": 30491, + "name": "Compound_30491", + "mw": 220.03 + }, + { + "smiles": "CC1=CC=C(C=C1)NN=NC", + "cid": 30492, + "name": "Compound_30492", + "mw": 149.2 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=C(C#N)C2=CC=CC=C2)OC", + "cid": 30493, + "name": "Compound_30493", + "mw": 265.31 + }, + { + "smiles": "CCC(CC)(CC(CC)(C1=CC=CC=C1)O)O", + "cid": 30494, + "name": "Compound_30494", + "mw": 236.36 + }, + { + "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)F)O)O", + "cid": 30495, + "name": "Compound_30495", + "mw": 240.32 + }, + { + "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)Cl)O)O", + "cid": 30496, + "name": "Compound_30496", + "mw": 256.77 + }, + { + "smiles": "CCC(CC)(CC(C)(C1=CC=C(C=C1)Br)O)O", + "cid": 30497, + "name": "Compound_30497", + "mw": 301.22 + }, + { + "smiles": "CCC(CC(C)(C)O)(C1=CC=CC=C1)O", + "cid": 30498, + "name": "Compound_30498", + "mw": 208.3 + }, + { + "smiles": "CN(C)CC1=C(C=CC(=C1)C2=CC=CC=C2)O", + "cid": 30499, + "name": "Compound_30499", + "mw": 227.31 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)C(C)C", + "cid": 30500, + "name": "Compound_30500", + "mw": 326.46 + }, + { + "smiles": "CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O", + "cid": 30501, + "name": "Compound_30501", + "mw": 347.44 + }, + { + "smiles": "COC1=CC=CC=C1C=C(C2=CC=CC=C2)C(=O)O", + "cid": 30502, + "name": "Compound_30502", + "mw": 254.28 + }, + { + "smiles": "CC1C2CC3=C(C1(CCN2C)C4=CC=CC=C4)C=C(C=C3)O.Cl", + "cid": 30503, + "name": "Compound_30503", + "mw": 329.87 + }, + { + "smiles": "CC1C2CC3=C(C1(CCN2C)C4=CC=CC=C4)C=C(C=C3)O", + "cid": 30504, + "name": "Compound_30504", + "mw": 293.41 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)Br", + "cid": 30505, + "name": "Compound_30505", + "mw": 363.3 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]", + "cid": 30506, + "name": "Compound_30506", + "mw": 329.4 + }, + { + "smiles": "CC(C)(CN)C1=CN=CN1", + "cid": 30507, + "name": "Compound_30507", + "mw": 139.2 + }, + { + "smiles": "CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O", + "cid": 30508, + "name": "Compound_30508", + "mw": 903.97 + }, + { + "smiles": "C12C3C(C45C1C(C2(C34Cl)Cl)(C(C5Cl)(Cl)Cl)Cl)Cl", + "cid": 30510, + "name": "Compound_30510", + "mw": 373.32 + }, + { + "smiles": "CCN(CC)CCN1COC2=CC=CC=C2C1=O", + "cid": 30511, + "name": "Compound_30511", + "mw": 248.33 + }, + { + "smiles": "C[NH2+]CC=C(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F.[Cl-]", + "cid": 30512, + "name": "Compound_30512", + "mw": 295.76 + }, + { + "smiles": "CNCC=C(C1=CC(=CC=C1)F)C2=CC(=CC=C2)F", + "cid": 30513, + "name": "Compound_30513", + "mw": 259.3 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(CN)O", + "cid": 30514, + "name": "Compound_30514", + "mw": 205.18 + }, + { + "smiles": "CC1=CC=C(C=C1)CCOC(=O)C2=CN=CC=C2", + "cid": 30515, + "name": "Compound_30515", + "mw": 241.29 + }, + { + "smiles": "C[N+]1=C(SC2=C1CCCCC2)C3=CC=C(C=C3)N(C)C.[I-]", + "cid": 30516, + "name": "Compound_30516", + "mw": 414.36 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC2CCN(C2)C", + "cid": 30518, + "name": "Compound_30518", + "mw": 282.77 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OCC2CCCN(C2)C", + "cid": 30519, + "name": "Compound_30519", + "mw": 262.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)C(=O)O", + "cid": 30520, + "name": "Compound_30520", + "mw": 292.29 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CC4CCC3CC4.[Cl-]", + "cid": 30521, + "name": "Compound_30521", + "mw": 371.95 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)N3CC4CCC3CC4", + "cid": 30522, + "name": "Compound_30522", + "mw": 335.49 + }, + { + "smiles": "CC(=CCOC1=CC2=C(C=C1)OCO2)CCC3C(O3)(C)C", + "cid": 30523, + "name": "Compound_30523", + "mw": 290.36 + }, + { + "smiles": "CCC1(C(O1)CCC(=CCOC2=CC3=C(C=C2)OCO3)C)C", + "cid": 30524, + "name": "Compound_30524", + "mw": 304.39 + }, + { + "smiles": "C[N+](C)(C)CCCNP(=O)(NCCC[N+](C)(C)C)OC1=CC=CC=C1.[Br-].[Br-]", + "cid": 30525, + "name": "Compound_30525", + "mw": 532.3 + }, + { + "smiles": "CC1=CC=C(C=C1)OP(=O)(NCCC[N+](C)(C)CC2=CC=CC=C2)NCCC[N+](C)(C)CC3=CC=CC=C3.[Br-].[Br-]", + "cid": 30527, + "name": "Compound_30527", + "mw": 698.53 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 30529, + "name": "Compound_30529", + "mw": 227.48 + }, + { + "smiles": "CC1=NC=C(C=C1)CCN2C3=C(CN(CC3)C)C4=C2C=CC(=C4)Cl", + "cid": 30530, + "name": "Compound_30530", + "mw": 339.87 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)CCC(=O)OCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 30531, + "name": "Compound_30531", + "mw": 628.37 + }, + { + "smiles": "C1=CC(=C(C=C1N=[N+](C2=CC(=C(C=C2)Cl)Cl)[O-])Cl)Cl", + "cid": 30533, + "name": "Compound_30533", + "mw": 336.0 + }, + { + "smiles": "C[C@@H]1CC=CC=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C", + "cid": 30535, + "name": "Compound_30535", + "mw": 825.99 + }, + { + "smiles": "CNC(=O)O", + "cid": 30536, + "name": "Compound_30536", + "mw": 75.07 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC2=NCCO2)C", + "cid": 30537, + "name": "Compound_30537", + "mw": 204.27 + }, + { + "smiles": "C1C2=C(C3=C(S1)C(=CC=C3)F)NC4=CC=CC=C24", + "cid": 30538, + "name": "Compound_30538", + "mw": 255.32 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC2=NCC[NH2+]2.[Cl-]", + "cid": 30539, + "name": "Compound_30539", + "mw": 240.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC2=NCCN2", + "cid": 30540, + "name": "Compound_30540", + "mw": 204.27 + }, + { + "smiles": "CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C", + "cid": 30541, + "name": "Compound_30541", + "mw": 277.41 + }, + { + "smiles": "CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C", + "cid": 30543, + "name": "Compound_30543", + "mw": 222.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CO)C=CC5=CC=CC(=C54)C=C3", + "cid": 30544, + "name": "Compound_30544", + "mw": 282.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2Br)C=CC5=CC=CC(=C54)C=C3", + "cid": 30545, + "name": "Compound_30545", + "mw": 331.21 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"CCCCC(CC)COC(CBr)C1=CC(=CC=C1)Cl", + "cid": 30564, + "name": "Compound_30564", + "mw": 347.72 + }, + { + "smiles": "CCCCC(CC)COC(CBr)C1=CC(=C(C=C1)Cl)Cl", + "cid": 30565, + "name": "Compound_30565", + "mw": 382.17 + }, + { + "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C(C)C", + "cid": 30566, + "name": "Compound_30566", + "mw": 313.28 + }, + { + "smiles": "CCCCCCCCCCCCOC(CBr)C1=CC=C(C=C1)C(C)C", + "cid": 30567, + "name": "Compound_30567", + "mw": 411.47 + }, + { + "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C(C)(C)C", + "cid": 30568, + "name": "Compound_30568", + "mw": 369.39 + }, + { + "smiles": "CCCCCCC1=CC=C(C=C1)C(CBr)OCC(CC)CCCC", + "cid": 30569, + "name": "Compound_30569", + "mw": 397.44 + }, + { + "smiles": "CCCCCCCCC1=CC=C(C=C1)C(CBr)OCCCC", + "cid": 30570, + "name": "Compound_30570", + "mw": 369.39 + }, + { + "smiles": "CCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", + "cid": 30571, + "name": "Compound_30571", + "mw": 325.29 + }, + { + "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", + "cid": 30572, + "name": "Compound_30572", + "mw": 339.32 + }, + { + "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2", + "cid": 30573, + "name": "Compound_30573", + "mw": 381.4 + }, + { + "smiles": "CCCCC(CC)COC(CBr)C1=CC=C(C=C1)C2CCCC2", + "cid": 30574, + "name": "Compound_30574", + "mw": 381.4 + }, + { + "smiles": "CCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", + "cid": 30575, + "name": "Compound_30575", + "mw": 353.34 + }, + { + "smiles": "CCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", + "cid": 30576, + "name": "Compound_30576", + "mw": 367.37 + }, + { + "smiles": "CCCCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2", + "cid": 30577, + "name": "Compound_30577", + "mw": 395.43 + }, + { + "smiles": "CCCCC(CC)COC(CBr)C1=CC=C(C=C1)C2CCCCC2", + "cid": 30578, + "name": "Compound_30578", + "mw": 395.43 + }, + { + "smiles": "CCCCC(CC)COC(CBr)C1=CC=CC(=C1)C2CCCCC2", + "cid": 30579, + "name": "Compound_30579", + "mw": 395.43 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)C(C2=C(C=C(C=C2)O)C)C(Cl)(Cl)Cl", + "cid": 30580, + "name": "Compound_30580", + "mw": 345.65 + }, + { + "smiles": "CC(=O)CC(=O)OC(=O)C(=C)CCO", + "cid": 30581, + "name": "Compound_30581", + "mw": 200.19 + }, + { + "smiles": "CCC=C(CC)C(=CCC)CC", + "cid": 30582, + "name": "Compound_30582", + "mw": 166.31 + }, + { + "smiles": "CC1=CC(=O)CC([C@]1(C=CC(=CC(=O)O)C)O)(C)C", + "cid": 30583, + "name": "Compound_30583", + "mw": 264.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC(=C2C)C", + "cid": 30584, + "name": "Compound_30584", + "mw": 159.23 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)O)C)CO)O)O)O", + "cid": 30585, + "name": "Compound_30585", + "mw": 708.8 + }, + { + "smiles": "CCCCCCC(=O)CC=CCCCCCCCC(=O)OC", + "cid": 30587, + "name": "Compound_30587", + "mw": 310.48 + }, + { + "smiles": "CCOP(=O)(CCC#N)CCl", + "cid": 30588, + "name": "Compound_30588", + "mw": 195.59 + }, + { + "smiles": "C1CC[NH+](C1)CCCCNC2=CC=CC=C2C3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 30589, + "name": "Compound_30589", + "mw": 384.48 + }, + { + "smiles": "C1CCN(C1)CCCCNC2=CC=CC=C2C3=CC=CC=C3", + "cid": 30590, + "name": "Compound_30590", + "mw": 294.44 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)N", + "cid": 30591, + "name": "Compound_30591", + "mw": 144.56 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC)N", + "cid": 30592, + "name": "Compound_30592", + "mw": 139.16 + }, + { + "smiles": "CC1CCCCC1=C(C2=CC=C(C=C2)OC(=O)C)C3=CC=C(C=C3)OC(=O)C", + "cid": 30593, + "name": "Compound_30593", + "mw": 378.47 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)CC", + "cid": 30594, + "name": "Compound_30594", + "mw": 338.4 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)CCC", + "cid": 30595, + "name": "Compound_30595", + "mw": 352.43 + }, + { + "smiles": "CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C3=CC=CC=C3", + "cid": 30596, + "name": "Compound_30596", + "mw": 386.45 + }, + { + "smiles": "C=CC[NH+](CC=C)CC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", + "cid": 30597, + "name": "Compound_30597", + "mw": 301.22 + }, + { + "smiles": "C=CCN(CC=C)CC(=O)NC1=CC(=CC=C1)Cl", + "cid": 30598, + "name": "Compound_30598", + "mw": 264.76 + }, + { + "smiles": "C=CC[NH+](CC=C)CC(=O)NC1=CC(=CC=C1)Br.[Cl-]", + "cid": 30599, + "name": "Compound_30599", + "mw": 345.67 + }, + { + "smiles": "C=CCN(CC=C)CC(=O)NC1=CC(=CC=C1)Br", + "cid": 30600, + "name": "Compound_30600", + "mw": 309.21 + }, + { + "smiles": "C=CCN(CC=C)CC(=O)NC1=CC=C(C=C1)Br", + "cid": 30601, + "name": "Compound_30601", + "mw": 309.21 + }, + { + "smiles": "CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl", + "cid": 30602, + "name": "Compound_30602", + "mw": 304.77 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)CC(C#N)Cl", + "cid": 30603, + "name": "Compound_30603", + "mw": 214.09 + }, + { + "smiles": "C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C", + "cid": 30604, + "name": "Compound_30604", + "mw": 412.66 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCC4)OC)CC[C@@H]5[C@@]3(C[C@@H]6C(C5)S6)C", + "cid": 30605, + "name": "Compound_30605", + "mw": 404.66 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CF)C)Cl)Cl)C)F)C", + "cid": 30606, + "name": "Compound_30606", + "mw": 489.39 + }, + { + "smiles": "CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O", + "cid": 30607, + "name": "Compound_30607", + "mw": 314.47 + }, + { + "smiles": "C=C(C(=O)Cl)Cl", + "cid": 30608, + "name": "Compound_30608", + "mw": 124.95 + }, + { + "smiles": "C1CN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 30609, + "name": "Compound_30609", + "mw": 356.86 + }, + { + "smiles": "CCOC(=O)C1CN1C(=O)NC2=CC=CC3=CC=CC=C32", + "cid": 30610, + "name": "Compound_30610", + "mw": 284.32 + }, + { + "smiles": "CN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)NC3=CC=CC=C3", + "cid": 30611, + "name": "Compound_30611", + "mw": 294.31 + }, + { + "smiles": "CCC(C)OC(CBr)C1=CC=C(C=C1)Cl", + "cid": 30612, + "name": "Compound_30612", + "mw": 291.62 + }, + { + "smiles": "CCCNCC1COC2=CC=CC=C2O1", + "cid": 30613, + "name": "Compound_30613", + "mw": 207.27 + }, + { + "smiles": "CCNCC1COC2=CC=CC=C2O1", + "cid": 30614, + "name": "Compound_30614", + "mw": 193.25 + }, + { + "smiles": "C1CCC2CC3C(O3)CC2C1", + "cid": 30615, + "name": "Compound_30615", + "mw": 152.24 + }, + { + "smiles": "CC(=C(Cl)Cl)Cl", + "cid": 30616, + "name": "Compound_30616", + "mw": 145.42 + }, + { + "smiles": "CC(=O)NCC1=CC=CS1", + "cid": 30617, + "name": "Compound_30617", + "mw": 155.22 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC=C1O.[I-]", + "cid": 30618, + "name": "Compound_30618", + "mw": 279.12 + }, + { + "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)O", + "cid": 30620, + "name": "Compound_30620", + "mw": 242.27 + }, + { + "smiles": "CCCCCCCCN=C(N)N", + "cid": 30622, + "name": "Compound_30622", + "mw": 171.29 + }, + { + "smiles": "CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2", + "cid": 30623, + "name": "Compound_30623", + "mw": 268.27 + }, + { + "smiles": "COC(=O)C=CC1=CC=CC=C1S(=O)(=O)N", + "cid": 30625, + "name": "Compound_30625", + "mw": 241.27 + }, + { + "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])Br", + "cid": 30626, + "name": "Compound_30626", + "mw": 220.03 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O", + "cid": 30627, + "name": "Compound_30627", + "mw": 325.36 + }, + { + "smiles": "CC1=CC(=C(C=C1C)[NH3+])C.[Cl-]", + "cid": 30628, + "name": "Compound_30628", + "mw": 171.67 + }, + { + "smiles": "CC1(C2=CC=CC=C2NC(=O)O1)C", + "cid": 30629, + "name": "Compound_30629", + "mw": 177.2 + }, + { + "smiles": "CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C", + "cid": 30630, + "name": "Compound_30630", + "mw": 256.1 + }, + { + "smiles": "CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C", + "cid": 30631, + "name": "Compound_30631", + "mw": 211.65 + }, + { + "smiles": "CC1(C2=C(C(=CC(=C2)Cl)Cl)NC(=O)O1)C", + "cid": 30632, + "name": "Compound_30632", + "mw": 246.09 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C(=O)O1)C)C", + "cid": 30633, + "name": "Compound_30633", + "mw": 191.23 + }, + { + "smiles": "CC1(C2=C(C=CC(=C2)Br)N(C(=O)O1)C)C", + "cid": 30634, + "name": "Compound_30634", + "mw": 270.13 + }, + { + "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", + "cid": 30635, + "name": "Compound_30635", + "mw": 365.52 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)N2CC2)N(CCCl)CCCl", + "cid": 30636, + "name": "Compound_30636", + "mw": 301.22 + }, + { + "smiles": "CCCC=CCl", + "cid": 30637, + "name": "Compound_30637", + "mw": 104.58 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)[Hg])C)C.CC(=O)O", + "cid": 30638, + "name": "Compound_30638", + "mw": 393.86 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)[Hg])C)C", + "cid": 30639, + "name": "Compound_30639", + "mw": 333.8 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)C(=O)O)Cl", + "cid": 30640, + "name": "Compound_30640", + "mw": 205.04 + }, + { + "smiles": "CN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", + "cid": 30641, + "name": "Compound_30641", + "mw": 351.49 + }, + { + "smiles": "CN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", + "cid": 30642, + "name": "Compound_30642", + "mw": 337.46 + }, + { + "smiles": "CCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCC3", + "cid": 30643, + "name": "Compound_30643", + "mw": 351.49 + }, + { + "smiles": "CCCC1C[C@@H]([NH+](C1)C)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl.[Cl-]", + "cid": 30644, + "name": "Compound_30644", + "mw": 461.45 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O", + "cid": 30647, + "name": "Compound_30647", + "mw": 215.25 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Br)Br)OP(=O)(O)O)O)Br)Br", + "cid": 30652, + "name": "Compound_30652", + "mw": 581.77 + }, + { + "smiles": "CC(=C)C(=O)OC(CN(C)C)CN(C)C", + "cid": 30653, + "name": "Compound_30653", + "mw": 214.31 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)C1=CC=CC=C1C(=O)OCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 30654, + "name": "Compound_30654", + "mw": 676.42 + }, + { + "smiles": "C(C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 30656, + "name": "Compound_30656", + "mw": 368.13 + }, + { + "smiles": "COC1=C(C2=C(CC(CC2)N)C=C1)OC", + "cid": 30657, + "name": "Compound_30657", + "mw": 207.27 + }, + { + "smiles": "CNC1CCC2=C(C1)C=CC(=C2OC)OC", + "cid": 30658, + "name": "Compound_30658", + "mw": 221.3 + }, + { + "smiles": "CN(C)C1CCC2=C(C1)C=CC(=C2OC)OC", + "cid": 30659, + "name": "Compound_30659", + "mw": 235.33 + }, + { + "smiles": "C[NH2+]C1=CC2=C(C=C1)C(=C(C=C2)O)O.[Cl-]", + "cid": 30660, + "name": "Compound_30660", + "mw": 225.68 + }, + { + "smiles": "CNC1=CC2=C(C=C1)C(=C(C=C2)O)O", + "cid": 30661, + "name": "Compound_30661", + "mw": 189.21 + }, + { + "smiles": "C[NH+](C)C1=CC2=C(C=C1)C(=C(C=C2)O)O.[Cl-]", + "cid": 30662, + "name": "Compound_30662", + "mw": 239.7 + }, + { + "smiles": "CN(C)C1=CC2=C(C=C1)C(=C(C=C2)O)O", + "cid": 30663, + "name": "Compound_30663", + "mw": 203.24 + }, + { + "smiles": "C[C@H]1[C@@H](O1)C", + "cid": 30664, + "name": "Compound_30664", + "mw": 72.11 + }, + { + "smiles": "COC1=CC=CC=C1OC2CCN(C2)CCCC(=O)C3=CC=C(C=C3)F.Cl", + "cid": 30665, + "name": "Compound_30665", + "mw": 393.89 + }, + { + "smiles": "COC1=CC=CC=C1OC2CCN(C2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 30666, + "name": "Compound_30666", + "mw": 357.42 + }, + { + "smiles": "CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl", + "cid": 30667, + "name": "Compound_30667", + "mw": 295.6 + }, + { + "smiles": "CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl", + "cid": 30668, + "name": "Compound_30668", + "mw": 259.14 + }, + { + "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCCCC3", + "cid": 30669, + "name": "Compound_30669", + "mw": 379.54 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CN=CC=C6)C=O)O", + "cid": 30672, + "name": "Compound_30672", + "mw": 509.6 + }, + { + "smiles": "C1=CC=C(C=C1)OCC2=NN=C(O2)N", + "cid": 30673, + "name": "Compound_30673", + "mw": 191.19 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC2=NN=C(O2)N", + "cid": 30674, + "name": "Compound_30674", + "mw": 205.22 + }, + { + "smiles": "CC[NH+](CC)CCNC1=CC=CC=C1C2=CC=CC=C2.C(=O)(C(=O)[O-])O", + "cid": 30675, + "name": "Compound_30675", + "mw": 358.44 + }, + { + "smiles": "CCN(CC)CCNC1=CC=CC=C1C2=CC=CC=C2", + "cid": 30676, + "name": "Compound_30676", + "mw": 268.4 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CN=C(N)N)OCC", + "cid": 30678, + "name": "Compound_30678", + "mw": 237.3 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)CN=C(N)N)OCCC", + "cid": 30680, + "name": "Compound_30680", + "mw": 265.36 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)O)C=C1[NH3+].[Cl-]", + "cid": 30681, + "name": "Compound_30681", + "mw": 211.65 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)O)C=C1N", + "cid": 30682, + "name": "Compound_30682", + "mw": 175.19 + }, + { + "smiles": "CCOP(=O)(N=C1SCS1)OCC", + "cid": 30684, + "name": "Compound_30684", + "mw": 241.27 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC2=NCCO2", + "cid": 30685, + "name": "Compound_30685", + "mw": 218.3 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)N=NC2=CC=C(C=C2)N", + "cid": 30687, + "name": "Compound_30687", + "mw": 241.29 + }, + { + "smiles": "CCCC(=O)NC1=CC(=CC=C1)O", + "cid": 30688, + "name": "Compound_30688", + "mw": 179.22 + }, + { + "smiles": "CC(C)COC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC", + "cid": 30689, + "name": "Compound_30689", + "mw": 374.44 + }, + { + "smiles": "CC(C)(COC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)O", + "cid": 30690, + "name": "Compound_30690", + "mw": 390.44 + }, + { + "smiles": "COC1=C(C(=CC=C1)OC)NC2=NCCO2", + "cid": 30691, + "name": "Compound_30691", + "mw": 222.24 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)SCSC#N", + "cid": 30692, + "name": "Compound_30692", + "mw": 238.36 + }, + { + "smiles": "CC1CC2=CC=CC=C2CC1C", + "cid": 30693, + "name": "Compound_30693", + "mw": 160.26 + }, + { + "smiles": "C(C(CO)O)C(C(=O)O)O", + "cid": 30694, + "name": "Compound_30694", + "mw": 150.13 + }, + { + "smiles": "C1=CC(=CC=C1COC2=C(C=C(C=C2)Cl)Cl)Cl", + "cid": 30695, + "name": "Compound_30695", + "mw": 287.57 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=NC(=NC(=N2)C=CC3=CC=CC=C3)C=CC4=CC=CC=C4", + "cid": 30696, + "name": "Compound_30696", + "mw": 387.49 + }, + { + "smiles": "CC(=O)C1=CC2=C(O1)C=CC(=C2)OC", + "cid": 30697, + "name": "Compound_30697", + "mw": 190.2 + }, + { + "smiles": "CC1[C@H](C2C([C@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)C)OC(O2)(C)C)O", + "cid": 30698, + "name": "Compound_30698", + "mw": 570.72 + }, + { + "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O", + "cid": 30699, + "name": "Compound_30699", + "mw": 423.47 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=NN(C)C", + "cid": 30700, + "name": "Compound_30700", + "mw": 221.26 + }, + { + "smiles": "CC(C)(C)C1CCC(CC1)(C[NH2+]C)C2=CC=CC=C2.[Cl-]", + "cid": 30701, + "name": "Compound_30701", + "mw": 295.9 + }, + { + "smiles": "CC(C)(C)C1CCC(CC1)(CNC)C2=CC=CC=C2", + "cid": 30702, + "name": "Compound_30702", + "mw": 259.44 + }, + { + "smiles": "C1CCC2(CC1)CC[NH+](CC2)C3(CCCCC3)C4=CC=CC=C4.[Cl-]", + "cid": 30703, + "name": "Compound_30703", + "mw": 347.97 + }, + { + "smiles": "C1CCC2(CC1)CCN(CC2)C3(CCCCC3)C4=CC=CC=C4", + "cid": 30704, + "name": "Compound_30704", + "mw": 311.51 + }, + { + "smiles": "CC[NH+](CC)C1CCSC2=CC=CC=C2C1=O.[Cl-]", + "cid": 30705, + "name": "Compound_30705", + "mw": 285.84 + }, + { + "smiles": "CCN(CC)C1CCSC2=CC=CC=C2C1=O", + "cid": 30706, + "name": "Compound_30706", + "mw": 249.38 + }, + { + "smiles": "C1CC[NH+](CC1)CC2CCSC3=CC=CC=C3C2=O.[Cl-]", + "cid": 30707, + "name": "Compound_30707", + "mw": 311.88 + }, + { + "smiles": "C1CCN(CC1)CC2CCSC3=CC=CC=C3C2=O", + "cid": 30708, + "name": "Compound_30708", + "mw": 275.42 + }, + { + "smiles": "COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl", + "cid": 30709, + "name": "Compound_30709", + "mw": 412.07 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)N(CCO)CCO", + "cid": 30710, + "name": "Compound_30710", + "mw": 282.34 + }, + { + "smiles": "CSC1=NC(C(=O)N1CN2CCOCC2)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 30711, + "name": "Compound_30711", + "mw": 381.5 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=NC(=NC(=N2)C3=CC=CC=C3)C=CC4=CC=CC=C4", + "cid": 30712, + "name": "Compound_30712", + "mw": 361.45 + }, + { + "smiles": "CC1=C(C=NN1C2=NC3=CC=CC=C3N=C2)C(=O)C", + "cid": 30713, + "name": "Compound_30713", + "mw": 252.28 + }, + { + "smiles": "CC1=C(C=NN1C2=CC3=CC=CC=C3C=N2)C(=O)C", + "cid": 30714, + "name": "Compound_30714", + "mw": 251.29 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Fe]", + "cid": 30716, + "name": "Compound_30716", + "mw": 392.05 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3", + "cid": 30717, + "name": "Compound_30717", + "mw": 264.28 + }, + { + "smiles": "CCCCCCCCCCCCCC1=NCCN1", + "cid": 30719, + "name": "Compound_30719", + "mw": 252.45 + }, + { + "smiles": "CCC(=O)C(C(=O)OCC)C(=O)OCC", + "cid": 30720, + "name": "Compound_30720", + "mw": 216.23 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)[N+](=O)[O-]", + "cid": 30721, + "name": "Compound_30721", + "mw": 338.37 + }, + { + "smiles": "CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 30722, + "name": "Compound_30722", + "mw": 238.2 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)S(=O)(=O)Cl", + "cid": 30723, + "name": "Compound_30723", + "mw": 204.63 + }, + { + "smiles": "C12C(C(=C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 30724, + "name": "Compound_30724", + "mw": 442.21 + }, + { + "smiles": "CCCCCCC1=CC=C(C=C1)C(=O)O", + "cid": 30725, + "name": "Compound_30725", + "mw": 206.28 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)N=NC2=C(C=C(C=C2)N)C", + "cid": 30726, + "name": "Compound_30726", + "mw": 255.32 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C", + "cid": 30729, + "name": "Compound_30729", + "mw": 454.5 + }, + { + "smiles": "C[N+](C)(CCO)C[Si](C)(C)C.[I-]", + "cid": 30730, + "name": "Compound_30730", + "mw": 303.26 + }, + { + "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCO.[I-]", + "cid": 30732, + "name": "Compound_30732", + "mw": 345.34 + }, + { + "smiles": "C[NH+](CCCl)C[Si](C)(C)C.[Cl-]", + "cid": 30734, + "name": "Compound_30734", + "mw": 216.23 + }, + { + "smiles": "CN(CCCl)C[Si](C)(C)C", + "cid": 30735, + "name": "Compound_30735", + "mw": 179.77 + }, + { + "smiles": "C[N+](C)(CCCl)C[Si](C)(C)C.[I-]", + "cid": 30736, + "name": "Compound_30736", + "mw": 321.71 + }, + { + "smiles": "CC[Si](C)(CC)C[N+](C)(C)CCCl.[I-]", + "cid": 30738, + "name": "Compound_30738", + "mw": 349.76 + }, + { + "smiles": "C[N+](C)(CCI)C[Si](C)(C)C.[I-]", + "cid": 30740, + "name": "Compound_30740", + "mw": 413.16 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)C[Si](C)(C)C.[I-]", + "cid": 30742, + "name": "Compound_30742", + "mw": 345.3 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N", + "cid": 30744, + "name": "Compound_30744", + "mw": 300.27 + }, + { + "smiles": "CC[NH+](CCCl)CC1CCCCC1.[Cl-]", + "cid": 30745, + "name": "Compound_30745", + "mw": 240.22 + }, + { + "smiles": "CCN(CCCl)CC1CCCCC1", + "cid": 30746, + "name": "Compound_30746", + "mw": 203.76 + }, + { + "smiles": "CCCC=CC=CCCCO", + "cid": 30747, + "name": "Compound_30747", + "mw": 154.25 + }, + { + "smiles": "CCCCCCCC=CC=CC=O", + "cid": 30748, + "name": "Compound_30748", + "mw": 180.29 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 30749, + "name": "Compound_30749", + "mw": 282.35 + }, + { + "smiles": "CC1=NC(=C(N1C)N)[N+](=O)[O-]", + "cid": 30750, + "name": "Compound_30750", + "mw": 156.15 + }, + { + "smiles": "C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N", + "cid": 30751, + "name": "Compound_30751", + "mw": 365.21 + }, + { + "smiles": "C(CCSS(=O)(=O)O)CN", + "cid": 30752, + "name": "Compound_30752", + "mw": 185.27 + }, + { + "smiles": "C(CCCSS(=O)(=O)O)CCN", + "cid": 30753, + "name": "Compound_30753", + "mw": 213.32 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C#N", + "cid": 30754, + "name": "Compound_30754", + "mw": 252.35 + }, + { + "smiles": "CC1CCCC2=C(C=CC(=C12)C)C", + "cid": 30755, + "name": "Compound_30755", + "mw": 174.29 + }, + { + "smiles": "CN(CC#C)C1CCCSC2=CC=CC=C12", + "cid": 30757, + "name": "Compound_30757", + "mw": 231.36 + }, + { + "smiles": "CN1CCN(CC1)C2CCSC3=CC=CC=C3C2=O", + "cid": 30759, + "name": "Compound_30759", + "mw": 276.41 + }, + { + "smiles": "C1=CC(=C(C=C1NC(=O)N=C(N)N)Cl)C#N", + "cid": 30760, + "name": "Compound_30760", + "mw": 237.65 + }, + { + "smiles": "C1CC(CC2(C1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(F)(F)F", + "cid": 30761, + "name": "Compound_30761", + "mw": 385.44 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OCCCN(C)C", + "cid": 30762, + "name": "Compound_30762", + "mw": 323.31 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 30763, + "name": "Compound_30763", + "mw": 337.33 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC(C)CN(C)C", + "cid": 30764, + "name": "Compound_30764", + "mw": 323.31 + }, + { + "smiles": "CCN(CC)CC(C)OC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 30765, + "name": "Compound_30765", + "mw": 351.36 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OCC(C)(C)N(C)C", + "cid": 30766, + "name": "Compound_30766", + "mw": 337.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=O", + "cid": 30767, + "name": "Compound_30767", + "mw": 157.17 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].C(CC(=O)[O-])C(=O)O", + "cid": 30769, + "name": "Compound_30769", + "mw": 294.31 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC4=C(C=C3)OCO4)C=CC(=C2)OC)CC(=O)O", + "cid": 30770, + "name": "Compound_30770", + "mw": 367.36 + }, + { + "smiles": "CC(=O)OCCC1CCCCC1", + "cid": 30771, + "name": "Compound_30771", + "mw": 170.25 + }, + { + "smiles": "CCOP(=O)(C1=CC=CC=C1)SCC2=CC=CC=C2", + "cid": 30772, + "name": "Compound_30772", + "mw": 292.34 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N", + "cid": 30773, + "name": "Compound_30773", + "mw": 240.7 + }, + { + "smiles": "C(#N)C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", + "cid": 30774, + "name": "Compound_30774", + "mw": 305.38 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br", + "cid": 30776, + "name": "Compound_30776", + "mw": 285.09 + }, + { + "smiles": "CCC(C)C(C(=O)NC(CCC1C=CC(C=C1)N)C(=O)O)NC", + "cid": 30778, + "name": "Compound_30778", + "mw": 323.44 + }, + { + "smiles": "C1CC(=O)N(C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", + "cid": 30781, + "name": "Compound_30781", + "mw": 689.03 + }, + { + "smiles": "CCC(C1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O", + "cid": 30783, + "name": "Compound_30783", + "mw": 640.98 + }, + { + "smiles": "C1CC(=O)N(C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I", + "cid": 30785, + "name": "Compound_30785", + "mw": 596.93 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O", + "cid": 30787, + "name": "Compound_30787", + "mw": 655.01 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCCCC2=O)I)C(=O)O", + "cid": 30789, + "name": "Compound_30789", + "mw": 653.04 + }, + { + "smiles": "CCC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O", + "cid": 30790, + "name": "Compound_30790", + "mw": 556.91 + }, + { + "smiles": "CCC(C1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O", + "cid": 30792, + "name": "Compound_30792", + "mw": 624.98 + }, + { + "smiles": "C1COC(=O)CN1C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", + "cid": 30794, + "name": "Compound_30794", + "mw": 705.02 + }, + { + "smiles": "C1CCN(C(=O)C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I", + "cid": 30796, + "name": "Compound_30796", + "mw": 703.05 + }, + { + "smiles": "C1COCCN1CCN2C(=O)C3CC3C(=N2)C4=CC=CC=C4", + "cid": 30797, + "name": "Compound_30797", + "mw": 299.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2(OC3=CC=CC=C3O2)CC(=O)O", + "cid": 30798, + "name": "Compound_30798", + "mw": 256.26 + }, + { + "smiles": "C[NH2+]C(=N)N.[Cl-]", + "cid": 30799, + "name": "Compound_30799", + "mw": 109.56 + }, + { + "smiles": "CCN(CC)CCSP(=O)(C)OCC", + "cid": 30800, + "name": "Compound_30800", + "mw": 239.32 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)I)C(=O)O)I", + "cid": 30801, + "name": "Compound_30801", + "mw": 464.04 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)C(C)C", + "cid": 30803, + "name": "Compound_30803", + "mw": 176.3 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)N", + "cid": 30804, + "name": "Compound_30804", + "mw": 237.17 + }, + { + "smiles": "CCOC(=O)C1=CON=C1C2=CC=C(O2)[N+](=O)[O-]", + "cid": 30805, + "name": "Compound_30805", + "mw": 252.18 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)NC", + "cid": 30806, + "name": "Compound_30806", + "mw": 251.2 + }, + { + "smiles": "CC1=NOC(=C1C(=O)NC)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 30807, + "name": "Compound_30807", + "mw": 251.2 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC3CCN(CC3)C", + "cid": 30808, + "name": "Compound_30808", + "mw": 335.32 + }, + { + "smiles": "CCN1CCC(C1)N2C(=O)COC3=CC=CC=C32", + "cid": 30810, + "name": "Compound_30810", + "mw": 246.31 + }, + { + "smiles": "C1CN(CC1N2C(=O)COC3=CC=CC=C32)CC4=CC=CC=C4", + "cid": 30811, + "name": "Compound_30811", + "mw": 308.38 + }, + { + "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)Cl", + "cid": 30813, + "name": "Compound_30813", + "mw": 344.84 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)NC=NC", + "cid": 30814, + "name": "Compound_30814", + "mw": 182.65 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)NC=O", + "cid": 30815, + "name": "Compound_30815", + "mw": 169.61 + }, + { + "smiles": "CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O", + "cid": 30816, + "name": "Compound_30816", + "mw": 518.52 + }, + { + "smiles": "CC1=CCCC(=C)CCC(C(CC1)OC2=CC3=C(C=C2)C=CC(=O)O3)(C)C(=O)O", + "cid": 30817, + "name": "Compound_30817", + "mw": 396.48 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)C(=O)O", + "cid": 30818, + "name": "Compound_30818", + "mw": 259.14 + }, + { + "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O", + "cid": 30819, + "name": "Compound_30819", + "mw": 261.17 + }, + { + "smiles": "CN1CCC(C1)[NH+](C2=CC=CC=C2)C(=O)COC3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 30820, + "name": "Compound_30820", + "mw": 400.43 + }, + { + "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3", + "cid": 30821, + "name": "Compound_30821", + "mw": 310.4 + }, + { + "smiles": "CN1CC(OC1=O)CCN2CCC(=CC2)C3=CC=CC=C3", + "cid": 30822, + "name": "Compound_30822", + "mw": 286.37 + }, + { + "smiles": "CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)OCC(CO)O", + "cid": 30823, + "name": "Compound_30823", + "mw": 336.78 + }, + { + "smiles": "C(C(CBr)Br)N(CC(CBr)Br)C1=NC(=NC(=N1)N)N", + "cid": 30824, + "name": "Compound_30824", + "mw": 525.87 + }, + { + "smiles": "C1COCC(=O)N1C2=C(C=C(C(=C2I)CC(=O)O)I)I", + "cid": 30826, + "name": "Compound_30826", + "mw": 612.93 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O", + "cid": 30828, + "name": "Compound_30828", + "mw": 639.01 + }, + { + "smiles": "CCC(CNCC(CC)O)O", + "cid": 30829, + "name": "Compound_30829", + "mw": 161.25 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]=O", + "cid": 30830, + "name": "Compound_30830", + "mw": 292.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC=C(C=C4)Cl", + "cid": 30832, + "name": "Compound_30832", + "mw": 276.77 + }, + { + "smiles": "COC1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 30833, + "name": "Compound_30833", + "mw": 272.35 + }, + { + "smiles": "CC1C2=CC=CC=C2C3=C1C=C(C=C3)C", + "cid": 30834, + "name": "Compound_30834", + "mw": 194.28 + }, + { + "smiles": "COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC", + "cid": 30835, + "name": "Compound_30835", + "mw": 341.41 + }, + { + "smiles": "CC(CC(=O)O)SCC(C(=O)O)N", + "cid": 30836, + "name": "Compound_30836", + "mw": 207.25 + }, + { + "smiles": "C[N+](C)(C)CCCS(=O)(=O)[O-]", + "cid": 30837, + "name": "Compound_30837", + "mw": 181.26 + }, + { + "smiles": "C[C@@]1(CC2=C([C@H]([C@H]1O)O)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)O", + "cid": 30839, + "name": "Compound_30839", + "mw": 336.3 + }, + { + "smiles": "CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O", + "cid": 30840, + "name": "Compound_30840", + "mw": 574.49 + }, + { + "smiles": "C1C[NH+](CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", + "cid": 30842, + "name": "Compound_30842", + "mw": 398.93 + }, + { + "smiles": "C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 30843, + "name": "Compound_30843", + "mw": 362.47 + }, + { + "smiles": "C1CN(CCC1[C@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 30844, + "name": "Compound_30844", + "mw": 362.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(N2)C3=CC=C(C=C3)N", + "cid": 30845, + "name": "Compound_30845", + "mw": 208.26 + }, + { + "smiles": "CN1C2=CC=CC=C2OC1=O", + "cid": 30846, + "name": "Compound_30846", + "mw": 149.15 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)Cl)O.[Cl-]", + "cid": 30849, + "name": "Compound_30849", + "mw": 313.66 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=C2C=CC3=CC(=C(C=C32)OC)OC", + "cid": 30850, + "name": "Compound_30850", + "mw": 307.39 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)C", + "cid": 30851, + "name": "Compound_30851", + "mw": 295.77 + }, + { + "smiles": "C=CC[As](=O)(C1=CC=CC=C1)O", + "cid": 30852, + "name": "Compound_30852", + "mw": 226.11 + }, + { + "smiles": "C1=CC=C(C=C1)[As](=O)(CCCO)O", + "cid": 30853, + "name": "Compound_30853", + "mw": 244.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(C[As](=O)(C2=CC=CC(=C2)Cl)O)O", + "cid": 30854, + "name": "Compound_30854", + "mw": 340.64 + }, + { + "smiles": "CC1=NC=C(C(=C1O)CO)CSC(=O)C", + "cid": 30855, + "name": "Compound_30855", + "mw": 227.28 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCC2", + "cid": 30857, + "name": "Compound_30857", + "mw": 293.36 + }, + { + "smiles": "CCCP(=O)(O)OCC", + "cid": 30858, + "name": "Compound_30858", + "mw": 152.13 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl", + "cid": 30859, + "name": "Compound_30859", + "mw": 361.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)NC2=O)C(=O)NC3=CC=C(C=C3)Cl", + "cid": 30860, + "name": "Compound_30860", + "mw": 314.73 + }, + { + "smiles": "CN(C1=NC=NC2=C1NC=N2)N=O", + "cid": 30861, + "name": "Compound_30861", + "mw": 178.16 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CN=CC=C1", + "cid": 30862, + "name": "Compound_30862", + "mw": 194.23 + }, + { + "smiles": "CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC.[Cl-].[Cl-]", + "cid": 30863, + "name": "Compound_30863", + "mw": 497.72 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-].[Cl-]", + "cid": 30865, + "name": "Compound_30865", + "mw": 525.78 + }, + { + "smiles": "CCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-]", + "cid": 30867, + "name": "Compound_30867", + "mw": 557.69 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 30869, + "name": "Compound_30869", + "mw": 585.74 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 30871, + "name": "Compound_30871", + "mw": 641.85 + }, + { + "smiles": "CC=CC(OC)OC", + "cid": 30873, + "name": "Compound_30873", + "mw": 116.16 + }, + { + "smiles": "C=CCCCCCCCCCC=C", + "cid": 30874, + "name": "Compound_30874", + "mw": 180.33 + }, + { + "smiles": "C=CCCCCCCCCCCC=C", + "cid": 30875, + "name": "Compound_30875", + "mw": 194.36 + }, + { + "smiles": "C1C2=C(CON1)C=C(C=C2)[N+](=O)[O-]", + "cid": 30876, + "name": "Compound_30876", + "mw": 180.16 + }, + { + "smiles": "CC(=O)N1CC2=C(CO1)C=C(C=C2)N", + "cid": 30877, + "name": "Compound_30877", + "mw": 192.22 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 30878, + "name": "Compound_30878", + "mw": 332.27 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)Cl", + "cid": 30879, + "name": "Compound_30879", + "mw": 295.81 + }, + { + "smiles": "C1C2=C(CON1)C=C(C=C2)Cl", + "cid": 30880, + "name": "Compound_30880", + "mw": 169.61 + }, + { + "smiles": "CCC(=O)N1CC2=C(CO1)C=C(C=C2)Cl", + "cid": 30881, + "name": "Compound_30881", + "mw": 225.68 + }, + { + "smiles": "C1CC[NH+](CC1)CC[NH+]2CC3=C(CO2)C=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 30882, + "name": "Compound_30882", + "mw": 353.72 + }, + { + "smiles": "C1CCN(CC1)CCN2CC3=C(CO2)C=C(C=C3)Cl", + "cid": 30883, + "name": "Compound_30883", + "mw": 280.8 + }, + { + "smiles": "CN1CC2=C(CO1)C=CC(=C2)[N+](=O)[O-]", + "cid": 30884, + "name": "Compound_30884", + "mw": 194.19 + }, + { + "smiles": "CC(=O)N1CC2=C(CO1)C=CC(=C2)[N+](=O)[O-]", + "cid": 30885, + "name": "Compound_30885", + "mw": 222.2 + }, + { + "smiles": "C1C2=C(CON1)C=CC(=C2)Cl", + "cid": 30886, + "name": "Compound_30886", + "mw": 169.61 + }, + { + "smiles": "CN1CC2=C(CO1)C=CC(=C2)Cl", + "cid": 30887, + "name": "Compound_30887", + "mw": 183.64 + }, + { + "smiles": "CCC(=O)N1CC2=C(CO1)C=CC(=C2)Cl", + "cid": 30888, + "name": "Compound_30888", + "mw": 225.68 + }, + { + "smiles": "CC(C)(C)NC(C)(C)C", + "cid": 30889, + "name": "Compound_30889", + "mw": 129.25 + }, + { + "smiles": "C[N+](C)(C)CCOC1=CC=CC=C1.[I-]", + "cid": 30890, + "name": "Compound_30890", + "mw": 307.18 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Br)Br)O)O)Br)Br", + "cid": 30891, + "name": "Compound_30891", + "mw": 501.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 30892, + "name": "Compound_30892", + "mw": 526.73 + }, + { + "smiles": "CCOP(=O)(COC1=CC=CC=C1)COC2=CC=CC=C2", + "cid": 30893, + "name": "Compound_30893", + "mw": 306.3 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)S(=O)(=O)C", + "cid": 30894, + "name": "Compound_30894", + "mw": 371.46 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)C.[Br-].[Br-]", + "cid": 30895, + "name": "Compound_30895", + "mw": 698.84 + }, + { + "smiles": "CC1=CC=CC=C1C2=NN=C(O2)C3=CC=CC=C3C", + "cid": 30897, + "name": "Compound_30897", + "mw": 250.3 + }, + { + "smiles": "CC=CCC=CC=C", + "cid": 30898, + "name": "Compound_30898", + "mw": 108.18 + }, + { + "smiles": "C1CC2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 30899, + "name": "Compound_30899", + "mw": 300.83 + }, + { + "smiles": "C1=CC(=CC=C1SC(=O)NCCCl)Cl", + "cid": 30900, + "name": "Compound_30900", + "mw": 250.15 + }, + { + "smiles": "CCOC(=O)CCC[N+](C)(C)C.[I-]", + "cid": 30901, + "name": "Compound_30901", + "mw": 301.17 + }, + { + "smiles": "COC(=O)CN1CCCC1", + "cid": 30903, + "name": "Compound_30903", + "mw": 143.19 + }, + { + "smiles": "CCOC(=O)CCCN(C)C", + "cid": 30904, + "name": "Compound_30904", + "mw": 159.23 + }, + { + "smiles": "COC(=O)CCCN1CCCC1", + "cid": 30905, + "name": "Compound_30905", + "mw": 171.24 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OC.[I-]", + "cid": 30906, + "name": "Compound_30906", + "mw": 259.09 + }, + { + "smiles": "CC[N+](C)(C)CCC(=O)OCC.[I-]", + "cid": 30907, + "name": "Compound_30907", + "mw": 301.17 + }, + { + "smiles": "CC[N+](C)(CC)CCC(=O)OCC.[I-]", + "cid": 30909, + "name": "Compound_30909", + "mw": 315.19 + }, + { + "smiles": "C[N+](C)(C)CCCCC(=O)N.[Br-]", + "cid": 30911, + "name": "Compound_30911", + "mw": 239.16 + }, + { + "smiles": "CN(C)C(CSC(=O)N)CSC(=O)N.Cl", + "cid": 30913, + "name": "Compound_30913", + "mw": 273.81 + }, + { + "smiles": "CC(=O)C1=NC=CN=C1", + "cid": 30914, + "name": "Compound_30914", + "mw": 122.13 + }, + { + "smiles": "CC1=CN=C(C=N1)C(=O)C", + "cid": 30915, + "name": "Compound_30915", + "mw": 136.15 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC", + "cid": 30916, + "name": "Compound_30916", + "mw": 396.7 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2CO1)CCC(C)(C)[NH+](C)C.[Cl-]", + "cid": 30917, + "name": "Compound_30917", + "mw": 311.85 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2CO1)CCC(C)(C)N(C)C", + "cid": 30918, + "name": "Compound_30918", + "mw": 275.39 + }, + { + "smiles": "CC(C)(CCC1(C2=CC=CC=C2CO1)C(=O)C3=CC=CC=C3)[NH+](C)C.[Cl-]", + "cid": 30919, + "name": "Compound_30919", + "mw": 373.92 + }, + { + "smiles": "CC(C)(CCC1(C2=CC=CC=C2CO1)C(=O)C3=CC=CC=C3)N(C)C", + "cid": 30920, + "name": "Compound_30920", + "mw": 337.46 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2C(O1)(C)C)CCC[NH2+]C.[Cl-]", + "cid": 30921, + "name": "Compound_30921", + "mw": 297.83 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2C(O1)(C)C)CCCNC", + "cid": 30922, + "name": "Compound_30922", + "mw": 261.36 + }, + { + "smiles": "C1=CN(C=C1)C2=CC=C(C=C2)CC(=O)O", + "cid": 30923, + "name": "Compound_30923", + "mw": 201.22 + }, + { + "smiles": "CC1=C(C2=C(N1)CCC2)C(=O)C", + "cid": 30924, + "name": "Compound_30924", + "mw": 163.22 + }, + { + "smiles": "CC(=O)C1=CNC2=C1C(=O)CCC2", + "cid": 30925, + "name": "Compound_30925", + "mw": 177.2 + }, + { + "smiles": "CC(=NO)N", + "cid": 30926, + "name": "Compound_30926", + "mw": 74.08 + }, + { + "smiles": "C(CCSS(=O)(=O)O)CN=C(N)N", + "cid": 30927, + "name": "Compound_30927", + "mw": 227.31 + }, + { + "smiles": "CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O", + "cid": 30928, + "name": "Compound_30928", + "mw": 437.48 + }, + { + "smiles": "C[N+](C)(C)CCC[S+](C)C.[I-].[I-]", + "cid": 30929, + "name": "Compound_30929", + "mw": 417.14 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CC(=O)O", + "cid": 30931, + "name": "Compound_30931", + "mw": 240.26 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=C(N2)C)C", + "cid": 30932, + "name": "Compound_30932", + "mw": 159.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=CC=C3)S(=O)(=O)O)O", + "cid": 30935, + "name": "Compound_30935", + "mw": 328.35 + }, + { + "smiles": "CN(C)CCC(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", + "cid": 30936, + "name": "Compound_30936", + "mw": 269.39 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCC(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N", + "cid": 30937, + "name": "Compound_30937", + "mw": 331.46 + }, + { + "smiles": "CC1=CC=CC=C1CCC(=O)O", + "cid": 30938, + "name": "Compound_30938", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C=CS4", + "cid": 30939, + "name": "Compound_30939", + "mw": 234.32 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)F", + "cid": 30941, + "name": "Compound_30941", + "mw": 236.12 + }, + { + "smiles": "CCCCC#CCC#CCCCCCC(=O)O", + "cid": 30942, + "name": "Compound_30942", + "mw": 234.34 + }, + { + "smiles": "CCCCCC=CCC=CCC=CCCCCO", + "cid": 30943, + "name": "Compound_30943", + "mw": 250.43 + }, + { + "smiles": "CC1C(NC2=CC=CC=C12)C", + "cid": 30944, + "name": "Compound_30944", + "mw": 147.22 + }, + { + "smiles": "CC1=CCOC1=O", + "cid": 30945, + "name": "Compound_30945", + "mw": 98.1 + }, + { + "smiles": "CCOC1=CC=C(C=C1)[NH2+]CCN(C)C.[Cl-]", + "cid": 30946, + "name": "Compound_30946", + "mw": 244.77 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NCCN(C)C", + "cid": 30947, + "name": "Compound_30947", + "mw": 208.3 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C2(CC2(Cl)Cl)C3=CC=C(C=C3)OCC", + "cid": 30948, + "name": "Compound_30948", + "mw": 351.27 + }, + { + "smiles": "CCCCN(CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2", + "cid": 30949, + "name": "Compound_30949", + "mw": 316.45 + }, + { + "smiles": "CC1=NSC(=C1C(=O)OCCCN2CCN(CC2)C)Cl", + "cid": 30950, + "name": "Compound_30950", + "mw": 317.84 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl", + "cid": 30951, + "name": "Compound_30951", + "mw": 226.66 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC=C2CC[NH3+].[Cl-]", + "cid": 30952, + "name": "Compound_30952", + "mw": 227.69 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC=C2CCN", + "cid": 30953, + "name": "Compound_30953", + "mw": 191.23 + }, + { + "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Br-].[Br-]", + "cid": 30954, + "name": "Compound_30954", + "mw": 570.5 + }, + { + "smiles": "CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O", + "cid": 30956, + "name": "Compound_30956", + "mw": 507.63 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1C[C@H]3C4(C2[C@@H](C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O3)O", + "cid": 30957, + "name": "Compound_30957", + "mw": 418.49 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCCOC", + "cid": 30958, + "name": "Compound_30958", + "mw": 236.31 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CNCCCOC", + "cid": 30959, + "name": "Compound_30959", + "mw": 250.34 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CNCCOC)C", + "cid": 30960, + "name": "Compound_30960", + "mw": 250.34 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)NC(=O)CCl", + "cid": 30961, + "name": "Compound_30961", + "mw": 229.66 + }, + { + "smiles": "CC1=NSC(=C1C(=O)OCCN(C)C)Cl", + "cid": 30962, + "name": "Compound_30962", + "mw": 248.73 + }, + { + "smiles": "CCN(CCOC)CC(=O)NC1=C(C=C(C=C1C)C)C", + "cid": 30963, + "name": "Compound_30963", + "mw": 278.4 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=C2CCCCC2", + "cid": 30964, + "name": "Compound_30964", + "mw": 264.32 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)[NH+](C)C.[Cl-]", + "cid": 30965, + "name": "Compound_30965", + "mw": 289.85 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", + "cid": 30966, + "name": "Compound_30966", + "mw": 253.39 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)NC)Cl", + "cid": 30967, + "name": "Compound_30967", + "mw": 198.65 + }, + { + "smiles": "CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)[O-])I)I)(C(=O)[O-])N.[Na+].[Na+]", + "cid": 30969, + "name": "Compound_30969", + "mw": 708.97 + }, + { + "smiles": "CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)(C(=O)O)N", + "cid": 30970, + "name": "Compound_30970", + "mw": 665.0 + }, + { + "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl", + "cid": 30971, + "name": "Compound_30971", + "mw": 495.35 + }, + { + "smiles": "C1=CC=C(C(=C1)C2N=NN=N2)NC3=CC=CC(=C3)C(F)(F)F", + "cid": 30973, + "name": "Compound_30973", + "mw": 305.26 + }, + { + "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 30974, + "name": "Compound_30974", + "mw": 386.5 + }, + { + "smiles": "CC(C(=O)O)O.C1=NC2=NC(=NC(=C2N1)N)N", + "cid": 30975, + "name": "Compound_30975", + "mw": 240.22 + }, + { + "smiles": "C1=NC2=NC(=NC(=C2N1)N)N", + "cid": 30976, + "name": "Compound_30976", + "mw": 150.14 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CCCOCCO", + "cid": 30977, + "name": "Compound_30977", + "mw": 294.39 + }, + { + "smiles": "C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)CC=CC2=CC=CC=C2.Cl", + "cid": 30978, + "name": "Compound_30978", + "mw": 317.86 + }, + { + "smiles": "CCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H](C3C2C[C@@H](C4=CC(=O)C=CC34C)F)O)C)C)O", + "cid": 30980, + "name": "Compound_30980", + "mw": 490.61 + }, + { + "smiles": "C[N+]1(C2C[C@@H](CC1C(C2)OC)OC(=O)C3=CC(=C(C=C3)OC)OC)C.[Br-]", + "cid": 30981, + "name": "Compound_30981", + "mw": 430.34 + }, + { + "smiles": "CN1C2CC(CC1C(C2)OC)OC(=O)C3=CC=CC=C3", + "cid": 30983, + "name": "Compound_30983", + "mw": 275.35 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(COC2=CC=CC=C21)C3=CC=CC=C3", + "cid": 30984, + "name": "Compound_30984", + "mw": 339.44 + }, + { + "smiles": "CCN(CC)CCSSCCN(CC)CC.Cl.Cl", + "cid": 30985, + "name": "Compound_30985", + "mw": 337.43 + }, + { + "smiles": "CCN(CC)CCSSCCN(CC)CC", + "cid": 30986, + "name": "Compound_30986", + "mw": 264.5 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C(=O)[O-].C(C(=O)[O-])N.[Ca+2]", + "cid": 30987, + "name": "Compound_30987", + "mw": 293.29 + }, + { + "smiles": "CCCC(CC)(COC(=O)N)COC(=O)N", + "cid": 30988, + "name": "Compound_30988", + "mw": 232.28 + }, + { + "smiles": "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)O", + "cid": 30989, + "name": "Compound_30989", + "mw": 282.39 + }, + { + "smiles": "C1=CC=C(C=C1)C(CN)C2=CC=C(C=C2)N", + "cid": 30990, + "name": "Compound_30990", + "mw": 212.3 + }, + { + "smiles": "CN(C)CCOCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 30992, + "name": "Compound_30992", + "mw": 348.9 + }, + { + "smiles": "CCSCC(C(=O)O)N", + "cid": 30993, + "name": "Compound_30993", + "mw": 149.22 + }, + { + "smiles": "CC(CN(C)C)OC1=C(C=CC=C1Cl)Cl", + "cid": 30994, + "name": "Compound_30994", + "mw": 248.15 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)Cl", + "cid": 30995, + "name": "Compound_30995", + "mw": 345.91 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2OC3=C1C=C(C=C3)C(F)(F)F", + "cid": 30996, + "name": "Compound_30996", + "mw": 335.37 + }, + { + "smiles": "CC(C)C1(CC(=O)NC1)C2=CC=CC=C2", + "cid": 30997, + "name": "Compound_30997", + "mw": 203.29 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)C=CN2)N", + "cid": 30999, + "name": "Compound_30999", + "mw": 174.25 + }, + { + "smiles": "C(CCO)C[NH2+]CC[NH2+]CCCCO.[Cl-].[Cl-]", + "cid": 31000, + "name": "Compound_31000", + "mw": 277.24 + }, + { + "smiles": "C(CCO)CNCCNCCCCO", + "cid": 31001, + "name": "Compound_31001", + "mw": 204.31 + }, + { + "smiles": "CCC(COP(=O)(O)O)N", + "cid": 31002, + "name": "Compound_31002", + "mw": 169.12 + }, + { + "smiles": "CCCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3C", + "cid": 31003, + "name": "Compound_31003", + "mw": 373.45 + }, + { + "smiles": "CCNC(C)C(=O)C1=CC=C(C=C1)Cl", + "cid": 31004, + "name": "Compound_31004", + "mw": 211.69 + }, + { + "smiles": "CCCCCC1=CC(=C(C(=C1)OC)C2C=C(CCC2C(=C)C)C)OC", + "cid": 31005, + "name": "Compound_31005", + "mw": 342.52 + }, + { + "smiles": "CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 31006, + "name": "Compound_31006", + "mw": 303.36 + }, + { + "smiles": "CCCCCCCCCCCCCCNCCC(C)O.Cl", + "cid": 31007, + "name": "Compound_31007", + "mw": 321.98 + }, + { + "smiles": "CCCCCCCCCCCCCCNCCC(C)O", + "cid": 31008, + "name": "Compound_31008", + "mw": 285.52 + }, + { + "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cl.[Na+].[Na+]", + "cid": 31009, + "name": "Compound_31009", + "mw": 567.3 + }, + { + "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl", + "cid": 31010, + "name": "Compound_31010", + "mw": 523.34 + }, + { + "smiles": "C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N.[Ag]", + "cid": 31011, + "name": "Compound_31011", + "mw": 358.15 + }, + { + "smiles": "CC(CC1=C(C(=C(C=C1)OC)OC)OC)N", + "cid": 31012, + "name": "Compound_31012", + "mw": 225.29 + }, + { + "smiles": "CC(CC1=C(C=CC(=C1OC)OC)OC)N", + "cid": 31013, + "name": "Compound_31013", + "mw": 225.29 + }, + { + "smiles": "CC(CC1=CC(=C(C=C1OC)OC)OC)N", + "cid": 31014, + "name": "Compound_31014", + "mw": 225.29 + }, + { + "smiles": "CC(CC1=C(C=C(C=C1OC)OC)OC)N", + "cid": 31015, + "name": "Compound_31015", + "mw": 225.29 + }, + { + "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)N", + "cid": 31016, + "name": "Compound_31016", + "mw": 225.29 + }, + { + "smiles": "C1=CC(=CN=C1)CN.Cl.Cl", + "cid": 31017, + "name": "Compound_31017", + "mw": 181.07 + }, + { + "smiles": "C1=CC(=CN=C1)CN", + "cid": 31018, + "name": "Compound_31018", + "mw": 108.14 + }, + { + "smiles": "CN1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", + "cid": 31019, + "name": "Compound_31019", + "mw": 344.89 + }, + { + "smiles": "CN1CCC2=C(C1)C(=CC=C2)OC", + "cid": 31021, + "name": "Compound_31021", + "mw": 177.25 + }, + { + "smiles": "CN1C2C[C@@H](CC1C(C2)OC)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", 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"CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)OC(=O)C)O", + "cid": 31031, + "name": "Compound_31031", + "mw": 494.97 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NCO)C(=O)O)C", + "cid": 31033, + "name": "Compound_31033", + "mw": 379.44 + }, + { + "smiles": "CC(C1=CC(=CC=C1)Cl)(C(C2=CC=CC=C2)C3=CC=CC=N3)O", + "cid": 31034, + "name": "Compound_31034", + "mw": 323.82 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC=C2)N)S(=O)(=O)N.Cl", + "cid": 31035, + "name": "Compound_31035", + "mw": 301.76 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC=C2)N)S(=O)(=O)N", + "cid": 31036, + "name": "Compound_31036", + "mw": 265.3 + }, + { + "smiles": "CCC1C2CC3=C(C1(CCN2C)CC)C=C(C=C3)O", + "cid": 31037, + "name": "Compound_31037", + "mw": 259.39 + }, + { + "smiles": "CCCCCCCCCCCCCC1=CC=[N+](C=C1)[O-]", + "cid": 31038, + "name": "Compound_31038", + "mw": 277.45 + }, + { + "smiles": "C#CCCCCCCCCC(=O)O", + "cid": 31039, + "name": "Compound_31039", + "mw": 182.26 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"Compound_31048", + "mw": 292.46 + }, + { + "smiles": "CCC(=O)OC1CC2C3CCC4=CC(=O)CCC4(C3CCC2(C1OC(=O)CC)C)C", + "cid": 31049, + "name": "Compound_31049", + "mw": 416.56 + }, + { + "smiles": "CCC(COC(=O)C)N", + "cid": 31050, + "name": "Compound_31050", + "mw": 131.17 + }, + { + "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)C.[Na+].[Na+]", + "cid": 31051, + "name": "Compound_31051", + "mw": 496.4 + }, + { + "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2([C@]1(C(=O)COP(=O)(O)O)O)C)C", + "cid": 31052, + "name": "Compound_31052", + "mw": 452.44 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)CN(C)C", + "cid": 31053, + "name": "Compound_31053", + "mw": 328.89 + }, + { + "smiles": "CCN(CC)CCN1C=NC2=CC=CC=C2C1=S", + "cid": 31054, + "name": "Compound_31054", + "mw": 261.39 + }, + { + "smiles": "CCCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3", + "cid": 31055, + "name": "Compound_31055", + "mw": 338.41 + }, + { + "smiles": "CN(C)CCN1CCC2CCCCC2C1", + "cid": 31056, + "name": "Compound_31056", + "mw": 210.36 + }, + { + "smiles": "CC1C(OC(=NN1C)C2=CC=C(C=C2)OC)C3=CC=CC=C3", + "cid": 31057, + "name": "Compound_31057", + "mw": 296.37 + }, + { + "smiles": "CN(C)CCCN1CCN(CC1)C2=CC=C(C=C2)OC.Cl.Cl", + "cid": 31058, + "name": "Compound_31058", + "mw": 350.33 + }, + { + "smiles": "CN(C)CCCN1CCN(CC1)C2=CC=C(C=C2)OC", + "cid": 31059, + "name": "Compound_31059", + "mw": 277.41 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl", + "cid": 31060, + "name": "Compound_31060", + "mw": 410.3 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCCC3)CCC4=CN=C(C=C4)C", + "cid": 31061, + "name": "Compound_31061", + "mw": 304.44 + }, + { + "smiles": "CN1C2CC(CC1C(C2)OC)OC(=O)C3=CC(=C(C=C3)OC)OC", + "cid": 31062, + "name": "Compound_31062", + "mw": 335.4 + }, + { + "smiles": "CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)C(CC34C)OC(=O)CC)C", + "cid": 31063, + "name": "Compound_31063", + "mw": 416.56 + }, + { + "smiles": "C(C(C(=O)O)NC(=O)C(Cl)Cl)O", + "cid": 31065, + "name": "Compound_31065", + "mw": 216.02 + }, + { + "smiles": "CC(CCCC(C)(C)O)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O", + "cid": 31066, + "name": "Compound_31066", + "mw": 369.41 + }, + { + "smiles": "C1=C(C=C(C(=C1I)I)I)C(=O)Cl", + "cid": 31067, + "name": "Compound_31067", + "mw": 518.26 + }, + { + "smiles": "CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", + "cid": 31068, + "name": "Compound_31068", + "mw": 366.24 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC", + "cid": 31069, + "name": "Compound_31069", + "mw": 281.36 + }, + { + "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C", + "cid": 31070, + "name": "Compound_31070", + "mw": 303.36 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(CC3=CC=CC=C32)C=C1)O", + "cid": 31071, + "name": "Compound_31071", + "mw": 239.27 + }, + { + "smiles": "CCOC(=O)N1C=CN(C1=S)C", + "cid": 31072, + "name": "Compound_31072", + "mw": 186.24 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC)C(=O)O)C", + "cid": 31073, + "name": "Compound_31073", + "mw": 363.44 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CCCNC.Cl", + "cid": 31074, + "name": "Compound_31074", + "mw": 330.86 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CCCNC", + "cid": 31075, + "name": "Compound_31075", + "mw": 294.4 + }, + { + "smiles": "CCC(C)([N+](=O)[O-])Cl", + "cid": 31076, + "name": "Compound_31076", + "mw": 137.57 + }, + { + "smiles": "B(OC(C)CC)(OC(C)CC)OC(C)CC", + "cid": 31077, + "name": "Compound_31077", + "mw": 230.16 + }, + { + "smiles": "B(OCCCl)(OCCCl)OCCCl", + "cid": 31078, + "name": "Compound_31078", + "mw": 249.33 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)O", + "cid": 31079, + "name": "Compound_31079", + "mw": 212.29 + }, + { + "smiles": "CCOC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3OC4=CC=CC=C4.Br", + "cid": 31080, + "name": "Compound_31080", + "mw": 462.38 + }, + { + "smiles": "CCOC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3OC4=CC=CC=C4", + "cid": 31081, + "name": "Compound_31081", + "mw": 381.47 + }, + { + "smiles": "CN1C2CC(CC1C3C2O3)OC(=O)C(COC(=O)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 31082, + "name": "Compound_31082", + "mw": 407.47 + }, + { + "smiles": "CC1(N=C(N=C(N1COC2=CC(=C(C=C2)Cl)Cl)N)N)C.Cl", + "cid": 31084, + "name": "Compound_31084", + "mw": 352.65 + }, + { + "smiles": "CC1(N=C(N=C(N1COC2=CC(=C(C=C2)Cl)Cl)N)N)C", + "cid": 31085, + "name": "Compound_31085", + "mw": 316.19 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH+](C)C)C)C.[Cl-]", + "cid": 31086, + "name": "Compound_31086", + "mw": 217.78 + }, + { + "smiles": "CC1(C2CCC1(C(C2)N(C)C)C)C", + "cid": 31087, + "name": "Compound_31087", + "mw": 181.32 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC(=C(C=C3)Cl)Cl)C)C.[Cl-]", + "cid": 31088, + "name": "Compound_31088", + "mw": 348.75 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC(=C(C=C3)Cl)Cl)C)C", + "cid": 31089, + "name": "Compound_31089", + "mw": 312.28 + }, + { + "smiles": "CCOC(=O)C1CNC2=CC=CC=C2O1", + "cid": 31090, + "name": "Compound_31090", + "mw": 207.23 + }, + { + "smiles": "CCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", + "cid": 31091, + "name": "Compound_31091", + "mw": 256.73 + }, + { + "smiles": "CCCNC(=O)C1CNC2=CC=CC=C2O1", + "cid": 31092, + "name": "Compound_31092", + "mw": 220.27 + }, + { + "smiles": "CCCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", + "cid": 31093, + "name": "Compound_31093", + "mw": 270.76 + }, + { + "smiles": "CCCCNC(=O)C1CNC2=CC=CC=C2O1", + "cid": 31094, + "name": "Compound_31094", + "mw": 234.3 + }, + { + "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)[NH2+]CCC3=CC=CC=C3.[Cl-]", + "cid": 31095, + "name": "Compound_31095", + "mw": 318.8 + }, + { + "smiles": "C1C(OC2=CC=CC=C2N1)C(=O)NCCC3=CC=CC=C3", + "cid": 31096, + "name": "Compound_31096", + "mw": 282.34 + }, + { + "smiles": "CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)O", + "cid": 31097, + "name": "Compound_31097", + "mw": 239.27 + }, + { + "smiles": "CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]", + "cid": 31098, + "name": "Compound_31098", + "mw": 412.37 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)N=CN(C)C", + "cid": 31099, + "name": "Compound_31099", + "mw": 221.26 + }, + { + "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O", + "cid": 31100, + "name": "Compound_31100", + "mw": 750.71 + }, + { + "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O", + "cid": 31101, + "name": "Compound_31101", + "mw": 654.61 + }, + { + "smiles": "C[Te]C1=CC=CC=C1C(=O)O", + "cid": 31102, + "name": "Compound_31102", + "mw": 263.75 + }, + { + "smiles": "CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O", + "cid": 31105, + "name": "Compound_31105", + "mw": 335.36 + }, + { + "smiles": "CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 31107, + "name": "Compound_31107", + "mw": 474.43 + }, + { + "smiles": "CN(C)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 31108, + "name": "Compound_31108", + "mw": 292.77 + }, + { + "smiles": "CCC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 31109, + "name": "Compound_31109", + "mw": 263.72 + }, + { + "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC2=CC=CC=C2)C(=O)C)I)I", + "cid": 31110, + "name": "Compound_31110", + "mw": 733.12 + }, + { + "smiles": "CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)CCC)I)I", + "cid": 31111, + "name": "Compound_31111", + "mw": 699.11 + }, + { + "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O", + "cid": 31113, + "name": "Compound_31113", + "mw": 308.38 + }, + { + "smiles": "CCC(=C(C)C)C(=O)C", + "cid": 31114, + "name": "Compound_31114", + "mw": 126.2 + }, + { + "smiles": "CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O", + "cid": 31115, + "name": "Compound_31115", + "mw": 705.83 + }, + { + "smiles": "CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C", + "cid": 31116, + "name": "Compound_31116", + "mw": 609.73 + }, + { + "smiles": "CC1CN(CC2C1(OC3=C(C2)C4=CC=CC=C4C=C3)O)C", + "cid": 31117, + "name": "Compound_31117", + "mw": 283.37 + }, + { + "smiles": "C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", + "cid": 31118, + "name": "Compound_31118", + "mw": 334.8 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C(=NO)C3=C2C=CC(=C3)Cl", + "cid": 31119, + "name": "Compound_31119", + "mw": 264.11 + }, + { + "smiles": "C1C2=C(C3=C(S1)C=CC(=C3)F)NC4=CC=CC=C24", + "cid": 31120, + "name": "Compound_31120", + "mw": 255.32 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)NC(=O)CCl)Cl)Cl", + "cid": 31122, + "name": "Compound_31122", + "mw": 272.95 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)CCl", + "cid": 31123, + "name": "Compound_31123", + "mw": 199.64 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)C#N)Cl", + "cid": 31124, + "name": "Compound_31124", + "mw": 194.62 + }, + { + "smiles": "CC(=O)[C@]1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34)Cl)C)OC(=O)C", + "cid": 31125, + "name": "Compound_31125", + "mw": 390.91 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)CC(=N)N", + "cid": 31126, + "name": "Compound_31126", + "mw": 184.24 + }, + { + "smiles": "CCCCC[NH2+]C(=O)C1CNC2=CC=CC=C2O1.[Cl-]", + "cid": 31127, + "name": "Compound_31127", + "mw": 284.79 + }, + { + "smiles": "CCCCCNC(=O)C1CNC2=CC=CC=C2O1", + "cid": 31128, + "name": "Compound_31128", + "mw": 248.33 + }, + { + "smiles": "C1COCCN1CCNC(=O)C2CNC3=CC=CC=C3O2", + "cid": 31129, + "name": "Compound_31129", + "mw": 291.35 + }, + { + "smiles": "CCCCCCCC(C)CCCCCCC", + "cid": 31131, + "name": "Compound_31131", + "mw": 226.45 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Bi+3]", + "cid": 31132, + "name": "Compound_31132", + "mw": 386.11 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCSC3=CC=C(C=C3)Cl)OC)OC.[Cl-]", + "cid": 31133, + "name": "Compound_31133", + "mw": 414.4 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCSC3=CC=C(C=C3)Cl)OC)OC", + "cid": 31134, + "name": "Compound_31134", + "mw": 377.94 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC.[Cl-]", + "cid": 31135, + "name": "Compound_31135", + "mw": 480.84 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC", + "cid": 31136, + "name": "Compound_31136", + "mw": 444.38 + }, + { + "smiles": "C1=CC(=C(C(=C1Br)Br)Br)Br", + "cid": 31137, + "name": "Compound_31137", + "mw": 393.7 + }, + { + "smiles": "CCCC(=O)C=C(C)C", + "cid": 31138, + "name": "Compound_31138", + "mw": 126.2 + }, + { + "smiles": "CCCC(=CC(=O)C)C", + "cid": 31139, + "name": "Compound_31139", + "mw": 126.2 + }, + { + "smiles": "CCC=C(C)C(=O)CC", + "cid": 31140, + "name": "Compound_31140", + "mw": 126.2 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]C)C)C.[Cl-]", + "cid": 31141, + "name": "Compound_31141", + "mw": 203.76 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NC)C)C", + "cid": 31142, + "name": "Compound_31142", + "mw": 167.3 + }, + { + "smiles": "CCC[C@@H](C)C1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 31143, + "name": "Compound_31143", + "mw": 238.29 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC.[Cl-]", + "cid": 31144, + "name": "Compound_31144", + "mw": 464.84 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC", + "cid": 31145, + "name": "Compound_31145", + "mw": 428.38 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(CCO)CCO.[Cl-]", + "cid": 31146, + "name": "Compound_31146", + "mw": 323.95 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCC(=O)CSP(=S)(OC)OC", + "cid": 31148, + "name": "Compound_31148", + "mw": 391.45 + }, + { + "smiles": "CNC1=CC2=CC(=CC(=C2C=C1)O)S(=O)(=O)O", + "cid": 31153, + "name": "Compound_31153", + "mw": 253.28 + }, + { + "smiles": "C(CNC(=O)CCl)CNC(=O)CCl", + "cid": 31154, + "name": "Compound_31154", + "mw": 227.09 + }, + { + "smiles": "CC1=CC=CC=C1CC#N", + "cid": 31155, + "name": "Compound_31155", + "mw": 131.18 + }, + { + "smiles": "C1CCC2C(C1)CC3=CC=CC=C3N2C(=O)N", + "cid": 31156, + "name": "Compound_31156", + "mw": 230.31 + }, + { + "smiles": "CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3", + "cid": 31157, + "name": "Compound_31157", + "mw": 334.3 + }, + { + "smiles": "CC(=NC1=CC=C(C=C1)Cl)NC2=CC=C(C=C2)Cl", + "cid": 31158, + "name": "Compound_31158", + "mw": 279.17 + }, + { + "smiles": "C1=CC=C(C(=C1)CCC(=O)N)O", + "cid": 31159, + "name": "Compound_31159", + "mw": 165.19 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)N", + "cid": 31160, + "name": "Compound_31160", + "mw": 149.24 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O", + "cid": 31161, + "name": "Compound_31161", + "mw": 316.26 + }, + { + "smiles": "C1CSC(O1)C2=CC=C(C=C2)Cl", + "cid": 31162, + "name": "Compound_31162", + "mw": 200.69 + }, + { + "smiles": "C1=CC=C(C=C1)N=CC2=CNC3=CC=CC=C32", + "cid": 31163, + "name": "Compound_31163", + "mw": 220.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=C(C=C3)F", + "cid": 31164, + "name": "Compound_31164", + "mw": 238.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=C(C=C3)Cl", + "cid": 31165, + "name": "Compound_31165", + "mw": 254.72 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC(=C(C=C3)Cl)Cl", + "cid": 31166, + "name": "Compound_31166", + "mw": 289.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=CC(=C3)C(F)(F)F", + "cid": 31167, + "name": "Compound_31167", + "mw": 288.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=NC=CS3", + "cid": 31168, + "name": "Compound_31168", + "mw": 227.29 + }, + { + "smiles": "CCCC1CCNCC1", + "cid": 31169, + "name": "Compound_31169", + "mw": 127.23 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CCCCC3C4=CC(=C(C=C4CCN3)OC)OC)OC", + "cid": 31172, + "name": "Compound_31172", + "mw": 440.58 + }, + { + "smiles": "C(=C(C#N)Cl)Cl", + "cid": 31173, + "name": "Compound_31173", + "mw": 121.95 + }, + { + "smiles": "CCCCC(C(=O)O)SSC(CCCC)C(=O)O", + "cid": 31174, + "name": "Compound_31174", + "mw": 294.44 + }, + { + "smiles": "CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCCC4)C", + "cid": 31175, + "name": "Compound_31175", + "mw": 364.49 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)N=CC=C2", + "cid": 31176, + "name": "Compound_31176", + "mw": 186.21 + }, + { + "smiles": "CS(=O)(=O)C(S(=O)(=O)C)(Cl)Cl", + "cid": 31177, + "name": "Compound_31177", + "mw": 241.12 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2", + "cid": 31178, + "name": "Compound_31178", + "mw": 226.3 + }, + { + "smiles": "CC(CCC=C(C)C)N", + "cid": 31179, + "name": "Compound_31179", + "mw": 127.23 + }, + { + "smiles": "CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O", + "cid": 31181, + "name": "Compound_31181", + "mw": 520.53 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)C)C", + "cid": 31182, + "name": "Compound_31182", + "mw": 616.85 + }, + { + "smiles": "CN(C)CCOC(=O)CCN1CC1", + "cid": 31183, + "name": "Compound_31183", + "mw": 186.25 + }, + { + "smiles": "C#CCOC(=O)CCN1CC1", + "cid": 31184, + "name": "Compound_31184", + "mw": 153.18 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)C2=CC=C(C=C2)F)C(=O)O", + "cid": 31185, + "name": "Compound_31185", + "mw": 274.25 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 31186, + "name": "Compound_31186", + "mw": 292.25 + }, + { + "smiles": "CCOC(=O)N1C(=O)C2=CC=CC=C2C1=O", + "cid": 31187, + "name": "Compound_31187", + "mw": 219.2 + }, + { + "smiles": "CCC1=CC2=C(CCCC2)C=C1", + "cid": 31189, + "name": "Compound_31189", + "mw": 160.26 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 31190, + "name": "Compound_31190", + "mw": 318.54 + }, + { + "smiles": "CCCC(=O)NC(=O)C", + "cid": 31191, + "name": "Compound_31191", + "mw": 129.16 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCBr", + "cid": 31194, + "name": "Compound_31194", + "mw": 290.07 + }, + { + "smiles": "C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]", + "cid": 31195, + "name": "Compound_31195", + "mw": 288.86 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C)CC=C)Br", + "cid": 31196, + "name": "Compound_31196", + "mw": 303.16 + }, + { + "smiles": "C1=CC=C(C=C1)CSCC[NH3+].[Cl-]", + "cid": 31197, + "name": "Compound_31197", + "mw": 203.74 + }, + { + "smiles": "C1=CC=C(C=C1)CSCCN", + "cid": 31198, + "name": "Compound_31198", + "mw": 167.28 + }, + { + "smiles": "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC", + "cid": 31199, + "name": "Compound_31199", + "mw": 282.19 + }, + { + "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]", + "cid": 31200, + "name": "Compound_31200", + "mw": 277.24 + }, + { + "smiles": "CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C", + "cid": 31201, + "name": "Compound_31201", + "mw": 211.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 31202, + "name": "Compound_31202", + "mw": 396.1 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 31204, + "name": "Compound_31204", + "mw": 424.16 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]", + "cid": 31206, + "name": "Compound_31206", + "mw": 180.16 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC", + "cid": 31207, + "name": "Compound_31207", + "mw": 885.45 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)O", + "cid": 31208, + "name": "Compound_31208", + "mw": 185.23 + }, + { + "smiles": "CCCCCC(=CC1=CC=CC=C1)C=O", + "cid": 31209, + "name": "Compound_31209", + "mw": 202.3 + }, + { + "smiles": "CCCCOC(=O)CC1=CC=CC=C1", + "cid": 31210, + "name": "Compound_31210", + "mw": 192.26 + }, + { + "smiles": "CC(=O)CCC1=CC(=C(C=C1)O)OC", + "cid": 31211, + "name": "Compound_31211", + "mw": 194.23 + }, + { + "smiles": "C1=CC(=CC(=C1)NC(=O)NN)C(=O)N", + "cid": 31212, + "name": "Compound_31212", + "mw": 194.19 + }, + { + "smiles": "C1CNCCN1.C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Ca+2]", + "cid": 31213, + "name": "Compound_31213", + "mw": 416.44 + }, + { + "smiles": "CCOC(OCC)OCC", + "cid": 31214, + "name": "Compound_31214", + "mw": 148.2 + }, + { + "smiles": "CCOP(OCC)OCC", + "cid": 31215, + "name": "Compound_31215", + "mw": 166.16 + }, + { + "smiles": "B(CCCC)(CCCC)CCCC", + "cid": 31216, + "name": "Compound_31216", + "mw": 182.16 + }, + { + "smiles": "C1C(O1)COC2=CC=CC=C2", + "cid": 31217, + "name": "Compound_31217", + "mw": 150.18 + }, + { + "smiles": "CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC", + "cid": 31218, + "name": "Compound_31218", + "mw": 426.68 + }, + { + "smiles": "CCC(=O)OCC1=CC=CC=C1", + "cid": 31219, + "name": "Compound_31219", + "mw": 164.2 + }, + { + "smiles": "CC(C(=O)O)O.C1=CC=C(C=C1)[Hg]", + "cid": 31220, + "name": "Compound_31220", + "mw": 367.77 + }, + { + "smiles": "C1=CC=C(C=C1)NNC2=CC=CC=C2", + "cid": 31222, + "name": "Compound_31222", + "mw": 184.24 + }, + { + "smiles": "CC(C)COC(=O)C=CC1=CC=CC=C1", + "cid": 31223, + "name": "Compound_31223", + "mw": 204.27 + }, + { + "smiles": "C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2", + "cid": 31224, + "name": "Compound_31224", + "mw": 264.32 + }, + { + "smiles": "CCC(=O)OCCC1=CC=CC=C1", + "cid": 31225, + "name": "Compound_31225", + "mw": 178.23 + }, + { + "smiles": "CC(=O)OCCCC1=CC=CC=C1", + "cid": 31226, + "name": "Compound_31226", + "mw": 178.23 + }, + { + "smiles": "CC(C)CCOCC1=CC=CC=C1", + "cid": 31227, + "name": "Compound_31227", + "mw": 178.28 + }, + { + "smiles": "CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2", + "cid": 31228, + "name": "Compound_31228", + "mw": 360.45 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1", + "cid": 31229, + "name": "Compound_31229", + "mw": 136.15 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N", + "cid": 31230, + "name": "Compound_31230", + "mw": 150.18 + }, + { + "smiles": "CC(=O)CC1=CC=C(C=C1)OC", + "cid": 31231, + "name": "Compound_31231", + "mw": 164.2 + }, + { + "smiles": "CCC1=CN=C(C=C1)CCOC(=O)C=C", + "cid": 31232, + "name": "Compound_31232", + "mw": 205.26 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)O", + "cid": 31233, + "name": "Compound_31233", + "mw": 166.22 + }, + { + "smiles": "C1=CC=C(C=C1)CCCO", + "cid": 31234, + "name": "Compound_31234", + "mw": 136.19 + }, + { + "smiles": "C1=CC=C(C=C1)NCCO", + "cid": 31235, + "name": "Compound_31235", + "mw": 137.18 + }, + { + "smiles": "C1=CC=C(C=C1)OCCO", + "cid": 31236, + "name": "Compound_31236", + "mw": 138.17 + }, + { + "smiles": "CCCCCCCCCCCCC1=CC=CC=C1", + "cid": 31237, + "name": "Compound_31237", + "mw": 246.44 + }, + { + "smiles": "CCCCCCCCCCCCCC1=CC=CC=C1", + "cid": 31238, + "name": "Compound_31238", + "mw": 260.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", + "cid": 31239, + "name": "Compound_31239", + "mw": 339.99 + }, + { + "smiles": "CCCCC(CC)CCl", + "cid": 31240, + "name": "Compound_31240", + "mw": 148.68 + }, + { + "smiles": "CCCCC(CC)C=O", + "cid": 31241, + "name": "Compound_31241", + "mw": 128.21 + }, + { + "smiles": "CCC1=CC=C(C=C1)O", + "cid": 31242, + "name": "Compound_31242", + "mw": 122.17 + }, + { + "smiles": "CSC1=CC=C(C=C1)Cl", + "cid": 31243, + "name": "Compound_31243", + "mw": 158.65 + }, + { + "smiles": "COC1=CC=C(C=C1)C=O", + "cid": 31244, + "name": "Compound_31244", + "mw": 136.15 + }, + { + "smiles": "CCCC(C)C=O", + "cid": 31245, + "name": "Compound_31245", + "mw": 100.16 + }, + { + "smiles": "CCCC(=O)CCC", + "cid": 31246, + "name": "Compound_31246", + "mw": 114.19 + }, + { + "smiles": "CCCC(=O)OC=C", + "cid": 31247, + "name": "Compound_31247", + "mw": 114.14 + }, + { + "smiles": "C(CC(=O)OOC(=O)CCC(=O)O)C(=O)O", + "cid": 31248, + "name": "Compound_31248", + "mw": 234.16 + }, + { + "smiles": "CCOC(=O)CCC(=O)OCC", + "cid": 31249, + "name": "Compound_31249", + "mw": 174.2 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC", + "cid": 31250, + "name": "Compound_31250", + "mw": 514.86 + }, + { + "smiles": "CCCCCCCCC(=O)OCC", + "cid": 31251, + "name": "Compound_31251", + "mw": 186.29 + }, + { + "smiles": "CC1=CN=C(C=N1)C", + "cid": 31252, + "name": "Compound_31252", + "mw": 108.14 + }, + { + "smiles": "CC(=CCCC(=C)C=C)C", + "cid": 31253, + "name": "Compound_31253", + "mw": 136.24 + }, + { + "smiles": "CNC=O", + "cid": 31254, + "name": "Compound_31254", + "mw": 59.07 + }, + { + "smiles": "C[N+](C)(C)CCO.[OH-]", + "cid": 31255, + "name": "Compound_31255", + "mw": 121.18 + }, + { + "smiles": "CC(=O)CC(C)(C)O", + "cid": 31256, + "name": "Compound_31256", + "mw": 116.16 + }, + { + "smiles": "C(C(=O)O)S(=O)(=O)O", + "cid": 31257, + "name": "Compound_31257", + "mw": 140.12 + }, + { + "smiles": "CC(C)CC(C)(C)CO", + "cid": 31258, + "name": "Compound_31258", + "mw": 130.23 + }, + { + "smiles": "CC(=CC(C)(C)C)CC(C)(C)C", + "cid": 31259, + "name": "Compound_31259", + "mw": 168.32 + }, + { + "smiles": "CC(C)CCO", + "cid": 31260, + "name": "Compound_31260", + "mw": 88.15 + }, + { + "smiles": "CC(=O)CC(=O)C", + "cid": 31261, + "name": "Compound_31261", + "mw": 100.12 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C=O)N=C=O", + "cid": 31262, + "name": "Compound_31262", + "mw": 160.13 + }, + { + "smiles": "CCC(=O)OC(=O)CC", + "cid": 31263, + "name": "Compound_31263", + "mw": 130.14 + }, + { + "smiles": "CC1OC(OC(O1)C)C", + "cid": 31264, + "name": "Compound_31264", + "mw": 132.16 + }, + { + "smiles": "CCCCCC(=O)OCC", + "cid": 31265, + "name": "Compound_31265", + "mw": 144.21 + }, + { + "smiles": "CCCCCC(=O)OCC=C", + "cid": 31266, + "name": "Compound_31266", + "mw": 156.22 + }, + { + "smiles": "C1CCCCOC(=O)CCCCCC=CCCC1", + "cid": 31267, + "name": "Compound_31267", + "mw": 252.4 + }, + { + "smiles": "C1CCNC1", + "cid": 31268, + "name": "Compound_31268", + "mw": 71.12 + }, + { + "smiles": "C(=O)(N)N=NC(=O)N", + "cid": 31269, + "name": "Compound_31269", + "mw": 116.08 + }, + { + "smiles": "CCCCCCCCCCCCCC=C[C@H]([C@H](CO)N)O", + "cid": 31270, + "name": "Compound_31270", + "mw": 299.5 + }, + { + "smiles": "CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC", + "cid": 31271, + "name": "Compound_31271", + "mw": 370.57 + }, + { + "smiles": "CCCCOC(=O)C", + "cid": 31272, + "name": "Compound_31272", + "mw": 116.16 + }, + { + "smiles": "COCC[Hg+].[Cl-]", + "cid": 31273, + "name": "Compound_31273", + "mw": 295.13 + }, + { + "smiles": "C1COCCO1", + "cid": 31275, + "name": "Compound_31275", + "mw": 88.11 + }, + { + "smiles": "CC(C)CCOC(=O)C", + "cid": 31276, + "name": "Compound_31276", + "mw": 130.19 + }, + { + "smiles": "C(C(=O)O)SCC(=O)O", + "cid": 31277, + "name": "Compound_31277", + "mw": 150.16 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCC", + "cid": 31278, + "name": "Compound_31278", + "mw": 340.59 + }, + { + "smiles": "C=CCNCC=C", + "cid": 31279, + "name": "Compound_31279", + "mw": 97.16 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]", + "cid": 31280, + "name": "Compound_31280", + "mw": 378.48 + }, + { + "smiles": "C(COC(=O)Cl)OC(=O)Cl", + "cid": 31282, + "name": "Compound_31282", + "mw": 186.98 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCC", + "cid": 31283, + "name": "Compound_31283", + "mw": 256.43 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OC", + "cid": 31284, + "name": "Compound_31284", + "mw": 242.4 + }, + { + "smiles": "CCCCCCCC=C", + "cid": 31285, + "name": "Compound_31285", + "mw": 126.24 + }, + { + "smiles": "CCCCCCCC#N", + "cid": 31286, + "name": "Compound_31286", + "mw": 125.22 + }, + { + "smiles": "CCCCOCCOCC(C)O", + "cid": 31287, + "name": "Compound_31287", + "mw": 176.26 + }, + { + "smiles": "CCCCOCCOCCOC(=O)C", + "cid": 31288, + "name": "Compound_31288", + "mw": 204.27 + }, + { + "smiles": "CCCCCCCCC=O", + "cid": 31289, + "name": "Compound_31289", + "mw": 142.24 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C", + "cid": 31290, + "name": "Compound_31290", + "mw": 568.03 + }, + { + "smiles": "CCCCCCCCCCCCCC=O", + "cid": 31291, + "name": "Compound_31291", + "mw": 212.38 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)N", + "cid": 31292, + "name": "Compound_31292", + "mw": 283.5 + }, + { + "smiles": "C(=O)(N)N.OO", + "cid": 31294, + "name": "Compound_31294", + "mw": 94.07 + }, + { + "smiles": "C(=O)(N)N.[N+](=O)(O)[O-]", + "cid": 31295, + "name": "Compound_31295", + "mw": 123.07 + }, + { + "smiles": "C(Cl)(Br)Br", + "cid": 31296, + "name": "Compound_31296", + "mw": 208.28 + }, + { + "smiles": "CS(=O)(=O)Cl", + "cid": 31297, + "name": "Compound_31297", + "mw": 114.55 + }, + { + "smiles": "C(O)[P+](CO)(CO)CO.[Cl-]", + "cid": 31298, + "name": "Compound_31298", + "mw": 190.56 + }, + { + "smiles": "C[Si](C=C)(Cl)Cl", + "cid": 31299, + "name": "Compound_31299", + "mw": 141.07 + }, + { + "smiles": "C(C(F)(F)F)(F)Br", + "cid": 31300, + "name": "Compound_31300", + "mw": 180.93 + }, + { + "smiles": "C(C(F)(F)Br)(F)(F)Br", + "cid": 31301, + "name": "Compound_31301", + "mw": 259.82 + }, + { + "smiles": "CC1(C(CCC1(C)C(=O)O)C(=O)NCC(C[Hg])OC)C", + "cid": 31303, + "name": "Compound_31303", + "mw": 470.94 + }, + { + "smiles": "CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3C4[C@H](C([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O", + "cid": 31304, + "name": "Compound_31304", + "mw": 602.59 + }, + { + "smiles": "CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C", + "cid": 31306, + "name": "Compound_31306", + "mw": 292.29 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O", + "cid": 31307, + "name": "Compound_31307", + "mw": 394.44 + }, + { + "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(C(C)O)O)C)C)OC(=O)O)OC(=O)C)O)O", + "cid": 31308, + "name": "Compound_31308", + "mw": 809.95 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)O)O)C)O)O)O)(C)O", + "cid": 31309, + "name": "Compound_31309", + "mw": 509.64 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CCC4=C3)O)C7=COC(=O)C=C7)C)C)CO)O)O)O", + "cid": 31310, + "name": "Compound_31310", + "mw": 692.8 + }, + { + "smiles": "CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]", + "cid": 31311, + "name": "Compound_31311", + "mw": 484.39 + }, + { + "smiles": "CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O.Cl", + "cid": 31312, + "name": "Compound_31312", + "mw": 512.09 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O", + "cid": 31315, + "name": "Compound_31315", + "mw": 317.34 + }, + { + "smiles": "CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O", + "cid": 31316, + "name": "Compound_31316", + "mw": 430.54 + }, + { + "smiles": "CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O", + "cid": 31317, + "name": "Compound_31317", + "mw": 301.39 + }, + { + "smiles": "CCC=C(C)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 31319, + "name": "Compound_31319", + "mw": 224.26 + }, + { + "smiles": "CCN(C1=NN=CS1)P(=O)(N2CC2)N3CC3", + "cid": 31321, + "name": "Compound_31321", + "mw": 259.27 + }, + { + "smiles": "CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-]", + "cid": 31322, + "name": "Compound_31322", + "mw": 448.4 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CS3", + "cid": 31325, + "name": "Compound_31325", + "mw": 258.3 + }, + { + "smiles": "CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C", + "cid": 31326, + "name": "Compound_31326", + "mw": 378.51 + }, + { + "smiles": "C[C@@]12CCC3C(C1)(CC2=C)[C@H](C4C35C=C[C@@H]([C@@]4(C(=O)O5)C)O)C(=O)O", + "cid": 31328, + "name": "Compound_31328", + "mw": 344.41 + }, + { + "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@H]1CC4=C3C=C(C=C4)OC", + "cid": 31329, + "name": "Compound_31329", + "mw": 271.4 + }, + { + "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@H]1CC4=C3C=C(C=C4)O", + "cid": 31330, + "name": "Compound_31330", + "mw": 257.38 + }, + { + "smiles": "CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", + "cid": 31331, + "name": "Compound_31331", + "mw": 278.4 + }, + { + "smiles": "CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OCC(COC(=O)C4(CCCC5(C4CCC6=CC(CCC65)C(C)C)C)C)OC(=O)C7(CCCC8(C7CCC9=CC(CCC98)C(C)C)C)C)C", + "cid": 31333, + "name": "Compound_31333", + "mw": 951.47 + }, + { + "smiles": "CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]", + "cid": 31334, + "name": "Compound_31334", + "mw": 445.43 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1Cl)Br)C", + "cid": 31335, + "name": "Compound_31335", + "mw": 241.47 + }, + { + "smiles": "CC1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC", + "cid": 31336, + "name": "Compound_31336", + "mw": 352.77 + }, + { + "smiles": "C(C(CO)(CO)[N+](=O)[O-])O", + "cid": 31337, + "name": "Compound_31337", + "mw": 151.12 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3.Cl.Cl", + "cid": 31338, + "name": "Compound_31338", + "mw": 425.4 + }, + { + "smiles": "CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C", + "cid": 31339, + "name": "Compound_31339", + "mw": 846.92 + }, + { + "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 31340, + "name": "Compound_31340", + "mw": 678.59 + }, + { + "smiles": "C1C=CCC2C1C3CC=CCC3(O2)C=O", + "cid": 31341, + "name": "Compound_31341", + "mw": 204.27 + }, + { + "smiles": "C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1", + "cid": 31342, + "name": "Compound_31342", + "mw": 413.65 + }, + { + "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC", + "cid": 31343, + "name": "Compound_31343", + "mw": 327.53 + }, + { + "smiles": "CC(C)(CO)CO", + "cid": 31344, + "name": "Compound_31344", + "mw": 104.15 + }, + { + "smiles": "C(S(=O)(=O)O)I", + "cid": 31346, + "name": "Compound_31346", + "mw": 222.0 + }, + { + "smiles": "C1CCS(=O)(=O)C1", + "cid": 31347, + "name": "Compound_31347", + "mw": 120.17 + }, + { + "smiles": "CC(=O)C(CCC#N)(CCC#N)CCC#N", + "cid": 31349, + "name": "Compound_31349", + "mw": 217.27 + }, + { + "smiles": "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC", + "cid": 31350, + "name": "Compound_31350", + "mw": 512.77 + }, + { + "smiles": "CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC", + "cid": 31351, + "name": "Compound_31351", + "mw": 554.85 + }, + { + "smiles": "C(C(CO)(CO)COCC(CO)(CO)CO)O", + "cid": 31352, + "name": "Compound_31352", + "mw": 254.28 + }, + { + "smiles": "CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C", + "cid": 31353, + "name": "Compound_31353", + "mw": 258.36 + }, + { + "smiles": "CCOP(=S)(OCC)OCC", + "cid": 31354, + "name": "Compound_31354", + "mw": 198.22 + }, + { + "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C", + "cid": 31355, + "name": "Compound_31355", + "mw": 266.32 + }, + { + "smiles": "C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br", + "cid": 31356, + "name": "Compound_31356", + "mw": 697.61 + }, + { + "smiles": "CCCCOP(=O)(OCCCC)OCCCC", + "cid": 31357, + "name": "Compound_31357", + "mw": 266.32 + }, + { + "smiles": "CC1(CC(=O)CC(=O)C1)C", + "cid": 31358, + "name": "Compound_31358", + "mw": 140.18 + }, + { + "smiles": "C(C(CCl)O)S(=O)(=O)O", + "cid": 31360, + "name": "Compound_31360", + "mw": 174.6 + }, + { + "smiles": "CCOC(C)(C)OCC", + "cid": 31361, + "name": "Compound_31361", + "mw": 132.2 + }, + { + "smiles": "CC(C)CC(C)(C#CC(C)(CC(C)C)O)O", + "cid": 31362, + "name": "Compound_31362", + "mw": 226.36 + }, + { + "smiles": "CCCCC(CC)COS(=O)(=O)O", + "cid": 31364, + "name": "Compound_31364", + "mw": 210.29 + }, + { + "smiles": "CCCC1C(O1)(CC)C(=O)N", + "cid": 31365, + "name": "Compound_31365", + "mw": 157.21 + }, + { + "smiles": "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Ca+2].[Ca+2]", + "cid": 31366, + "name": "Compound_31366", + "mw": 448.32 + }, + { + "smiles": "CC(=C)C#N", + "cid": 31368, + "name": "Compound_31368", + "mw": 67.09 + }, + { + "smiles": "C=CC(=C)Cl", + "cid": 31369, + "name": "Compound_31369", + "mw": 88.54 + }, + 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"CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)Cl", + "cid": 31385, + "name": "Compound_31385", + "mw": 303.86 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2", + "cid": 31386, + "name": "Compound_31386", + "mw": 218.28 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCl", + "cid": 31388, + "name": "Compound_31388", + "mw": 205.67 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]", + "cid": 31389, + "name": "Compound_31389", + "mw": 225.16 + }, + { + "smiles": "C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N", + "cid": 31390, + "name": "Compound_31390", + "mw": 248.31 + }, + { + "smiles": "C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2]", + "cid": 31391, + "name": "Compound_31391", + "mw": 411.73 + }, + { + "smiles": "C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Ca+2]", + "cid": 31392, + "name": "Compound_31392", + "mw": 386.42 + }, + { + "smiles": "C(C(OC(CC(Cl)(Cl)Cl)Cl)Cl)C(Cl)(Cl)Cl", + "cid": 31393, + "name": "Compound_31393", + "mw": 377.74 + }, + { + "smiles": "CC(C(=O)O)O.[Ag]", + "cid": 31395, + "name": "Compound_31395", + "mw": 197.95 + }, + { + "smiles": "C1CC(=O)N(C1=O)Cl", + "cid": 31398, + "name": "Compound_31398", + "mw": 133.53 + }, + { + "smiles": "CC(=O)NS(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N", + "cid": 31400, + "name": "Compound_31400", + "mw": 369.42 + }, + { + "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C", + "cid": 31401, + "name": "Compound_31401", + "mw": 392.58 + }, + { + "smiles": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C", + "cid": 31402, + "name": "Compound_31402", + "mw": 318.5 + }, + { + "smiles": "CC(=O)C1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C", + "cid": 31403, + "name": "Compound_31403", + "mw": 318.5 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", + "cid": 31404, + "name": "Compound_31404", + "mw": 220.36 + }, + { + "smiles": "CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O", + "cid": 31405, + "name": "Compound_31405", + "mw": 206.33 + }, + { + "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)OC2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O", + "cid": 31406, + "name": "Compound_31406", + "mw": 583.6 + }, + { + "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2]", + "cid": 31407, + "name": "Compound_31407", + "mw": 883.23 + }, + { + "smiles": "CC1(C2CC=C(C1C2)CCO)C", + "cid": 31408, + "name": "Compound_31408", + "mw": 166.26 + }, + { + "smiles": "COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC", + "cid": 31410, + "name": "Compound_31410", + "mw": 516.55 + }, + { + "smiles": "CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3", + "cid": 31411, + "name": "Compound_31411", + "mw": 413.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O", + "cid": 31412, + "name": "Compound_31412", + "mw": 332.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)[N+](=O)[O-]", + "cid": 31413, + "name": "Compound_31413", + "mw": 297.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87", + "cid": 31414, + "name": "Compound_31414", + "mw": 406.44 + }, + { + "smiles": "COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC", + "cid": 31415, + "name": "Compound_31415", + "mw": 327.38 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C)C(=O)C5=CC=CC=C5C3=O", + "cid": 31416, + "name": "Compound_31416", + "mw": 418.5 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4NC5=CC=CC6=C5C(=O)C7=C(C6=O)C=CC=C7NC(=O)C8=CC=CC=C8", + "cid": 31417, + "name": "Compound_31417", + "mw": 667.68 + }, + { + "smiles": "CNC1=C2C(=C(C=C1)Br)C(=O)C3=CC=CC=C3C2=O", + "cid": 31418, + "name": "Compound_31418", + "mw": 316.15 + }, + { + "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)O)N)O", + "cid": 31419, + "name": "Compound_31419", + "mw": 270.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)N", + "cid": 31420, + "name": "Compound_31420", + "mw": 238.25 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])Cl", + "cid": 31421, + "name": "Compound_31421", + "mw": 322.1 + }, + { + "smiles": "C1=CC(=C2C(=CC=C(C2=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O", + "cid": 31422, + "name": "Compound_31422", + "mw": 304.21 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", + "cid": 31423, + "name": "Compound_31423", + "mw": 202.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7", + "cid": 31425, + "name": "Compound_31425", + "mw": 474.57 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", + "cid": 31426, + "name": "Compound_31426", + "mw": 267.24 + }, + { + "smiles": "COCC[Hg+].O[Si](O)(O)[O-]", + "cid": 31427, + "name": "Compound_31427", + "mw": 354.78 + }, + { + "smiles": "C=CCCCCCCCCCSC(=N)N.I", + "cid": 31429, + "name": "Compound_31429", + "mw": 356.32 + }, + { + "smiles": "C=CCCCCCCCCCSC(=N)N", + "cid": 31430, + "name": "Compound_31430", + "mw": 228.41 + }, + { + "smiles": "C=CCOC1CC2CC1CC2OCC=C", + "cid": 31431, + "name": "Compound_31431", + "mw": 208.3 + }, + { + "smiles": "CC(C)(C)C(=O)C(Cl)Cl", + "cid": 31432, + "name": "Compound_31432", + "mw": 169.05 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)O", + "cid": 31433, + "name": "Compound_31433", + "mw": 166.22 + }, + { + "smiles": "C1[C@H]2CC3CC1CC(C2)NC3=O", + "cid": 31434, + "name": "Compound_31434", + "mw": 165.24 + }, + { + "smiles": "COP(=O)(SC)SC", + "cid": 31435, + "name": "Compound_31435", + "mw": 172.21 + }, + { + "smiles": "C1C2CC(C1C=C2)C=C(C#N)C#N", + "cid": 31446, + "name": "Compound_31446", + "mw": 170.21 + }, + { + "smiles": "CCCCC1=CN=C(C=C1)C(=O)N", + "cid": 31447, + "name": "Compound_31447", + "mw": 178.23 + }, + { + "smiles": "CC1CC(OC(O1)C=C)(C)C", + "cid": 31448, + "name": "Compound_31448", + "mw": 156.22 + }, + { + "smiles": "CC(C)C1OCC(CO1)(COC)C(C)C", + "cid": 31450, + "name": "Compound_31450", + "mw": 216.32 + }, + { + "smiles": "CC(C)C1OCC(CO1)(C)COC(C)C", + "cid": 31451, + "name": "Compound_31451", + "mw": 216.32 + }, + { + "smiles": "CCC1(COC(OC1)C)C(C)OC", + "cid": 31452, + "name": "Compound_31452", + "mw": 188.27 + }, + { + "smiles": "CC(C)C1(COC(OC1)C2=CC=CC=C2)C(C)OC", + "cid": 31453, + "name": "Compound_31453", + "mw": 264.37 + }, + { + "smiles": "CC1OCC(CO1)(CC=C)C(C)OC", + "cid": 31455, + "name": "Compound_31455", + "mw": 200.28 + }, + { + "smiles": "CCCOC(C)C1(COC(OC1)C)CC=C", + "cid": 31458, + "name": "Compound_31458", + "mw": 228.33 + }, + { + "smiles": "CCCOC(C)C1(COC(OC1)C(C)C)CC=C", + "cid": 31459, + "name": "Compound_31459", + "mw": 256.39 + }, + { + "smiles": "CC1OCC(CO1)(C)CCOC", + "cid": 31460, + "name": "Compound_31460", + "mw": 174.24 + }, + { + "smiles": "CC1OCC(CO1)(CCOC)C(C)C", + "cid": 31461, + "name": "Compound_31461", + "mw": 202.29 + }, + { + "smiles": "CCOCCC1(COC(OC1)C(C)C)C", + "cid": 31462, + "name": "Compound_31462", + "mw": 216.32 + }, + { + "smiles": "CCC1COC(OC1)C(C)C", + "cid": 31463, + "name": "Compound_31463", + "mw": 158.24 + }, + { + "smiles": "CCCC1COC(OC1)C", + "cid": 31464, + "name": "Compound_31464", + "mw": 144.21 + }, + { + "smiles": "CCCCCCC1COC(OC1)C", + "cid": 31465, + "name": "Compound_31465", + "mw": 186.29 + }, + { + "smiles": "CCCCCCC1COC(OC1)C(C)C", + "cid": 31466, + "name": "Compound_31466", + "mw": 214.35 + }, + { + "smiles": "CCCC1(COC(OC1)C)COC", + "cid": 31467, + "name": "Compound_31467", + "mw": 188.27 + }, + { + "smiles": "CC1OCC(CO1)(COC)C(C)C", + "cid": 31468, + "name": "Compound_31468", + "mw": 188.27 + }, + { + "smiles": "CCCC1(COC(OC1)C(C)C)COC", + "cid": 31469, + "name": "Compound_31469", + "mw": 216.32 + }, + { + "smiles": "C1CCN(CC1)CCCC2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 31470, + "name": "Compound_31470", + "mw": 319.49 + }, + { + "smiles": "CN(C)C(=S)SCSC(=S)N(C)C", + "cid": 31471, + "name": "Compound_31471", + "mw": 254.47 + }, + { + "smiles": "CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl", + "cid": 31472, + "name": "Compound_31472", + "mw": 461.98 + }, + { + "smiles": "CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 31473, + "name": "Compound_31473", + "mw": 425.52 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(N2)C=CC3=NC4=C(N3CCCl)C=C(C=C4)C", + "cid": 31474, + "name": "Compound_31474", + "mw": 350.85 + }, + { + "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)Cl", + "cid": 31475, + "name": "Compound_31475", + "mw": 626.01 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2NCC(=O)N(C)C)C)C", + "cid": 31476, + "name": "Compound_31476", + "mw": 252.36 + }, + { + "smiles": "CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O", + "cid": 31477, + "name": "Compound_31477", + "mw": 309.41 + }, + { + "smiles": "COC1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O", + "cid": 31478, + "name": "Compound_31478", + "mw": 334.37 + }, + { + "smiles": "C[NH+](C)CCC1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", + "cid": 31479, + "name": "Compound_31479", + "mw": 285.82 + }, + { + "smiles": "CN(C)CCC1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 31480, + "name": "Compound_31480", + "mw": 249.36 + }, + { + "smiles": "CCC1=CN(C2=CC=CC=C21)CC3=NCC[NH2+]3.[Cl-]", + "cid": 31481, + "name": "Compound_31481", + "mw": 263.77 + }, + { + "smiles": "CCC1=CN(C2=CC=CC=C21)CC3=NCCN3", + "cid": 31482, + "name": "Compound_31482", + "mw": 227.31 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 31483, + "name": "Compound_31483", + "mw": 359.89 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)OCCN(CC)CC", + "cid": 31484, + "name": "Compound_31484", + "mw": 323.43 + }, + { + "smiles": "CCCC[NH2+]CCOC(=O)C1=C(C(=CC=C1)OC)OCCCC.[Cl-]", + "cid": 31485, + "name": "Compound_31485", + "mw": 359.89 + }, + { + "smiles": "CCCCNCCOC(=O)C1=C(C(=CC=C1)OC)OCCCC", + "cid": 31486, + "name": "Compound_31486", + "mw": 323.43 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCOCC2.[Cl-]", + "cid": 31487, + "name": "Compound_31487", + "mw": 345.82 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCCN2CCOCC2", + "cid": 31488, + "name": "Compound_31488", + "mw": 309.36 + }, + { + "smiles": "CCONC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C", + "cid": 31489, + "name": "Compound_31489", + "mw": 377.47 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(C(=N)N)O", + "cid": 31491, + "name": "Compound_31491", + "mw": 194.19 + }, + { + "smiles": "CC1C(=NC(O1)C)C", + "cid": 31492, + "name": "Compound_31492", + "mw": 113.16 + }, + { + "smiles": "CCC1=CC(=CC=C1)C(=O)C", + "cid": 31493, + "name": "Compound_31493", + "mw": 148.2 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2", + "cid": 31494, + "name": "Compound_31494", + "mw": 240.26 + }, + { + "smiles": "CN1C2=CC=CC=C2[N+](=N1)C.[I-]", + "cid": 31495, + "name": "Compound_31495", + "mw": 275.09 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CC2CO2)CC3CO3", + "cid": 31497, + "name": "Compound_31497", + "mw": 235.28 + }, + { + "smiles": "CCOC(=O)C(CSSCC(C(=O)OCC)[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 31498, + "name": "Compound_31498", + "mw": 369.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)NS(=O)(=O)C(F)F", + "cid": 31501, + "name": "Compound_31501", + "mw": 311.31 + }, + { + "smiles": "CNC1=C2C=CC=CC2=NC3=CC=CC=C31", + "cid": 31503, + "name": "Compound_31503", + "mw": 208.26 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3NC(=O)C", + "cid": 31504, + "name": "Compound_31504", + "mw": 280.33 + }, + { + "smiles": "C1=CC=[N+](C=C1)C2=CC=NC=C2.[Cl-]", + "cid": 31505, + "name": "Compound_31505", + "mw": 192.65 + }, + { + "smiles": "CC(=O)NNC1=NN=CC2=CC=CC=C21", + "cid": 31507, + "name": "Compound_31507", + "mw": 202.22 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3", + "cid": 31508, + "name": "Compound_31508", + "mw": 278.36 + }, + { + "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCCCC3)C", + "cid": 31509, + "name": "Compound_31509", + "mw": 274.41 + }, + { + "smiles": "C1CCC(CC1)[Sn](=O)C2CCCCC2", + "cid": 31510, + "name": "Compound_31510", + "mw": 301.02 + }, + { + "smiles": "C1CCC(CC1)[Sn](=O)O", + "cid": 31511, + "name": "Compound_31511", + "mw": 234.87 + }, + { + "smiles": "C[NH2+]CC(C1=CC(=C(C(=C1)OC)O)OC)O.[Cl-]", + "cid": 31512, + "name": "Compound_31512", + "mw": 263.72 + }, + { + "smiles": "CNCC(C1=CC(=C(C(=C1)OC)O)OC)O", + "cid": 31513, + "name": "Compound_31513", + "mw": 227.26 + }, + { + "smiles": "CCC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C", + "cid": 31514, + "name": "Compound_31514", + "mw": 237.25 + }, + { + "smiles": "C(COP(=O)(N)N(CCCl)CCCl)C(=O)O", + "cid": 31515, + "name": "Compound_31515", + "mw": 293.09 + }, + { + "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C(C)(C)C", + "cid": 31516, + "name": "Compound_31516", + "mw": 265.31 + }, + { + "smiles": "CC1=C2C(=C(C=C1)OC(=O)NC)OC(O2)(C)C", + "cid": 31517, + "name": "Compound_31517", + "mw": 237.25 + }, + { + "smiles": "CC1OC2=C(O1)C(=CC=C2)OC(=O)NC", + "cid": 31518, + "name": "Compound_31518", + "mw": 209.2 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1OCO2", + "cid": 31519, + "name": "Compound_31519", + "mw": 195.17 + }, + { + "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC#C)C", + "cid": 31520, + "name": "Compound_31520", + "mw": 247.25 + }, + { + "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NCC=C)C", + "cid": 31521, + "name": "Compound_31521", + "mw": 249.27 + }, + { + "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)N(C)C)C", + "cid": 31522, + "name": "Compound_31522", + "mw": 237.25 + }, + { + "smiles": "CC(C[NH+]1CCCC12CCCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]", + "cid": 31523, + "name": "Compound_31523", + "mw": 444.46 + }, + { + "smiles": "CC(CN1CCCC12CCCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 31524, + "name": "Compound_31524", + "mw": 363.55 + }, + { + "smiles": "CC1(C2=CC=CC=C2N=C(O1)N)C", + "cid": 31525, + "name": "Compound_31525", + "mw": 176.22 + }, + { + "smiles": "CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CCN(C)C)C", + "cid": 31527, + "name": "Compound_31527", + "mw": 387.51 + }, + { + "smiles": "CCC(C)(C#C)OC", + "cid": 31528, + "name": "Compound_31528", + "mw": 112.17 + }, + { + "smiles": "CC(C)(C)C=CC(C)(C)C", + "cid": 31529, + "name": "Compound_31529", + "mw": 140.27 + }, + { + "smiles": "CCCCCCCC1=NCCN1", + "cid": 31530, + "name": "Compound_31530", + "mw": 168.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)O", + "cid": 31532, + "name": "Compound_31532", + "mw": 195.22 + }, + { + "smiles": "C1CCN(CC1)C2=C3C=CC=NC3=C4C(=C2)C(=O)C5=CC=CC=C5C4=O", + "cid": 31533, + "name": "Compound_31533", + "mw": 342.4 + }, + { + "smiles": "C1COCCN1C2=C3C=CC=NC3=C4C(=C2)C(=O)C5=CC=CC=C5C4=O", + "cid": 31534, + "name": "Compound_31534", + "mw": 344.37 + }, + { + "smiles": "CCOC(=O)NS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]", + "cid": 31535, + "name": "Compound_31535", + "mw": 274.25 + }, + { + "smiles": "CC(C)[NH2+]CC(CC1=CC=CC2=CC=CC=C21)O.[Cl-]", + "cid": 31536, + "name": "Compound_31536", + "mw": 279.81 + }, + { + "smiles": "CC(C)NCC(CC1=CC=CC2=CC=CC=C21)O", + "cid": 31537, + "name": "Compound_31537", + "mw": 243.35 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(CC1=CC=CC2=CC=CC=C21)O.[Cl-]", + "cid": 31538, + "name": "Compound_31538", + "mw": 293.84 + }, + { + "smiles": "CC(C)(C)NCC(CC1=CC=CC2=CC=CC=C21)O", + "cid": 31539, + "name": "Compound_31539", + "mw": 257.38 + }, + { + "smiles": "CC(C)[NH2+]CC(CCC1=CC=CC=C1)O.[Cl-]", + "cid": 31540, + "name": "Compound_31540", + "mw": 243.78 + }, + { + "smiles": "CC(C)NCC(CCC1=CC=CC=C1)O", + "cid": 31541, + "name": "Compound_31541", + "mw": 207.32 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(CCC1=CC=CC=C1)O.[Cl-]", + "cid": 31542, + "name": "Compound_31542", + "mw": 257.81 + }, + { + "smiles": "CC(C)(C)NCC(CCC1=CC=CC=C1)O", + "cid": 31543, + "name": "Compound_31543", + "mw": 221.34 + }, + { + "smiles": "CCCCC=CC1CC1C=C", + "cid": 31544, + "name": "Compound_31544", + "mw": 150.26 + }, + { + "smiles": "CC1CCC(C2=C1C=CC(=C2)C)C", + "cid": 31545, + "name": "Compound_31545", + "mw": 174.29 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 31546, + "name": "Compound_31546", + "mw": 405.03 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C(C)C)C(C)C", + "cid": 31547, + "name": "Compound_31547", + "mw": 368.57 + }, + { + "smiles": "COC[Si](OC)(OC)OC", + "cid": 31548, + "name": "Compound_31548", + "mw": 166.25 + }, + { + "smiles": "CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O", + "cid": 31549, + "name": "Compound_31549", + "mw": 265.31 + }, + { + "smiles": "CNC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 31550, + "name": "Compound_31550", + "mw": 212.23 + }, + { + "smiles": "COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O", + "cid": 31553, + "name": "Compound_31553", + "mw": 482.44 + }, + { + "smiles": "C1C(OC(=O)C2=CC=CC=C2O1)CO", + "cid": 31554, + "name": "Compound_31554", + "mw": 194.19 + }, + { + "smiles": "CCCCCC1C2=CC(=C(C=C2CC[NH2+]1)OC)OC.[Cl-]", + "cid": 31555, + "name": "Compound_31555", + "mw": 299.84 + }, + { + "smiles": "CCCCCC1C2=CC(=C(C=C2CCN1)OC)OC", + "cid": 31556, + "name": "Compound_31556", + "mw": 263.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)[NH2+]C3=CC=CC=N3.[Cl-]", + "cid": 31558, + "name": "Compound_31558", + "mw": 324.81 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)NC3=CC=CC=N3", + "cid": 31559, + "name": "Compound_31559", + "mw": 288.35 + }, + { + "smiles": "CC(C)(SCCN)SCCN", + "cid": 31560, + "name": "Compound_31560", + "mw": 194.37 + }, + { + "smiles": "C(CSC(C(=O)O)SCC[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 31561, + "name": "Compound_31561", + "mw": 283.25 + }, + { + "smiles": "C(CSC(C(=O)O)SCCN)N", + "cid": 31562, + "name": "Compound_31562", + "mw": 210.32 + }, + { + "smiles": "C(CSC(SCC[NH3+])SCC[NH3+])[NH3+].[Cl-].[Cl-].[Cl-]", + "cid": 31563, + "name": "Compound_31563", + "mw": 350.83 + }, + { + "smiles": "C(CSC(SCCN)SCCN)N", + "cid": 31564, + "name": "Compound_31564", + "mw": 241.45 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)(SCC[NH3+])SCC[NH3+].[Cl-].[Cl-]", + "cid": 31565, + "name": "Compound_31565", + "mw": 383.36 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)(SCCN)SCCN", + "cid": 31566, + "name": "Compound_31566", + "mw": 310.44 + }, + { + "smiles": "CC(C)OP(=O)(OC(C)C)SC", + "cid": 31567, + "name": "Compound_31567", + "mw": 212.25 + }, + { + "smiles": "CCCCCC(=O)OCCS", + "cid": 31568, + "name": "Compound_31568", + "mw": 176.28 + }, + { + "smiles": "C[N+](C)(C)CC(=O)NC1=CC=CC=C1.[I-]", + "cid": 31569, + "name": "Compound_31569", + "mw": 320.17 + }, + { + "smiles": "C1CSC([NH2+]1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 31571, + "name": "Compound_31571", + "mw": 229.73 + }, + { + "smiles": "C1CSC(N1)C(=O)C2=CC=CC=C2", + "cid": 31572, + "name": "Compound_31572", + "mw": 193.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C", + "cid": 31573, + "name": "Compound_31573", + "mw": 255.39 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)C(=NOC(=O)NC)C", + "cid": 31574, + "name": "Compound_31574", + "mw": 360.37 + }, + { + "smiles": "CCCOCCN1C=CC2=CC=CC=C21", + "cid": 31575, + "name": "Compound_31575", + "mw": 203.28 + }, + { + "smiles": "CC(N1C=CC2=CC=CC=C21)OC", + "cid": 31576, + "name": "Compound_31576", + "mw": 175.23 + }, + { + "smiles": "C1=CC(=CC(=C1)S)N", + "cid": 31577, + "name": "Compound_31577", + "mw": 125.2 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC=C2CC[NH2+]C.[Cl-]", + "cid": 31578, + "name": "Compound_31578", + "mw": 241.79 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC=C2CCNC", + "cid": 31579, + "name": "Compound_31579", + "mw": 205.33 + }, + { + "smiles": "C[NH2+]CCC1=CSC2=C1C=C(C=C2)Br.[Cl-]", + "cid": 31580, + "name": "Compound_31580", + "mw": 306.66 + }, + { + "smiles": "CNCCC1=CSC2=C1C=C(C=C2)Br", + "cid": 31581, + "name": "Compound_31581", + "mw": 270.19 + }, + { + "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)Br.[Cl-]", + "cid": 31582, + "name": "Compound_31582", + "mw": 320.68 + }, + { + "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)Br", + "cid": 31583, + "name": "Compound_31583", + "mw": 284.22 + }, + { + "smiles": "C(CSCSCC[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 31584, + "name": "Compound_31584", + "mw": 239.24 + }, + { + "smiles": "C(CSCSCCN)N", + "cid": 31585, + "name": "Compound_31585", + "mw": 166.31 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl", + "cid": 31586, + "name": "Compound_31586", + "mw": 788.68 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC=C(C=C3)Cl)OC)OC", + "cid": 31588, + "name": "Compound_31588", + "mw": 393.94 + }, + { + "smiles": "CCCN(CCC)C=CC=CC=[N+](CCC)CCC.[O-]Cl(=O)(=O)=O", + "cid": 31589, + "name": "Compound_31589", + "mw": 364.91 + }, + { + "smiles": "CCC(CC)C1=CC=C(C=C1)C", + "cid": 31591, + "name": "Compound_31591", + "mw": 162.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC", + "cid": 31592, + "name": "Compound_31592", + "mw": 478.89 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]", + "cid": 31593, + "name": "Compound_31593", + "mw": 260.25 + }, + { + "smiles": "C1=CC(=C(C=C1N)[N+](=O)[O-])CO", + "cid": 31594, + "name": "Compound_31594", + "mw": 168.15 + }, + { + "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CO3", + "cid": 31595, + "name": "Compound_31595", + "mw": 318.24 + }, + { + "smiles": "CCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(O3)[N+](=O)[O-]", + "cid": 31596, + "name": "Compound_31596", + "mw": 363.24 + }, + { + "smiles": "CCCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 31597, + "name": "Compound_31597", + "mw": 280.24 + }, + { + "smiles": "CCCCOC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 31598, + "name": "Compound_31598", + "mw": 294.26 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)OC(C)(C)C", + "cid": 31599, + "name": "Compound_31599", + "mw": 294.26 + }, + { + "smiles": "CCN(CC)CCSC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 31600, + "name": "Compound_31600", + "mw": 353.4 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)N(C)C", + "cid": 31601, + "name": "Compound_31601", + "mw": 265.22 + }, + { + "smiles": "CC1=C(C(=NO1)C2=CC=C(O2)[N+](=O)[O-])C(=O)NN(C)C", + "cid": 31602, + "name": "Compound_31602", + "mw": 280.24 + }, + { + "smiles": "CC1=NOC(=C1C(=O)OC)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 31603, + "name": "Compound_31603", + "mw": 252.18 + }, + { + "smiles": "CCOC(=O)C1=C(ON=C1C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 31604, + "name": "Compound_31604", + "mw": 266.21 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(ON=C1C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 31605, + "name": "Compound_31605", + "mw": 337.33 + }, + { + "smiles": "CC1=NOC(=C1C(=O)N)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 31606, + "name": "Compound_31606", + "mw": 237.17 + }, + { + "smiles": "CC1=NOC(=C1C(=O)N(C)C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 31607, + "name": "Compound_31607", + "mw": 265.23 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)OC(=O)C2=CC=CC=C2C(=O)O", + "cid": 31609, + "name": "Compound_31609", + "mw": 284.31 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)O[C@@H]2C[C@H]2[NH3+].[Cl-]", + "cid": 31610, + "name": "Compound_31610", + "mw": 213.71 + }, + { + "smiles": "CC(C)C=CCl", + "cid": 31612, + "name": "Compound_31612", + "mw": 104.58 + }, + { + "smiles": "CC(CCl)C(C)Cl", + "cid": 31613, + "name": "Compound_31613", + "mw": 141.04 + }, + { + "smiles": "CCSCCSC1=NC2=CC=CC=C2N1", + "cid": 31614, + "name": "Compound_31614", + "mw": 238.38 + }, + { + "smiles": "CC(C(F)(F)F)OC(=O)C(=C)C#N", + "cid": 31615, + "name": "Compound_31615", + "mw": 193.12 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCC[NH+]2CCC(C2)OC3=CC=CC=C3OC)OC.C(=O)(C(=O)[O-])O", + "cid": 31616, + "name": "Compound_31616", + "mw": 489.52 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(C2)OC3=CC=CC=C3OC)OC", + "cid": 31617, + "name": "Compound_31617", + "mw": 399.49 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCC[NH+]2CCC(C2)OC3=CC=CC=C3OC)OC.C(=O)(C(=O)[O-])O", + "cid": 31618, + "name": "Compound_31618", + "mw": 503.55 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCCN2CCC(C2)OC3=CC=CC=C3OC)OC", + "cid": 31619, + "name": "Compound_31619", + "mw": 413.51 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.[O-]S(=O)(=O)[O-]", + "cid": 31620, + "name": "Compound_31620", + "mw": 548.66 + }, + { + "smiles": "CC1=C(C(=O)CC1OC(=O)[C@H]2[C@@H](C2(C)C)C=C(C)C)CC#C", + "cid": 31621, + "name": "Compound_31621", + "mw": 300.4 + }, + { + "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(O2)CC#C)C", + "cid": 31622, + "name": "Compound_31622", + "mw": 286.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3N)N", + "cid": 31623, + "name": "Compound_31623", + "mw": 209.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)N)N", + "cid": 31624, + "name": "Compound_31624", + "mw": 209.25 + }, + { + "smiles": "C1=CC2=C(C=C1N)C=C3C=C(C=CC3=N2)N", + "cid": 31625, + "name": "Compound_31625", + "mw": 209.25 + }, + { + "smiles": "CC1=CC=CC2=NC3=CC=CC=C3C(=C12)N", + "cid": 31626, + "name": "Compound_31626", + "mw": 208.26 + }, + { + "smiles": "CC1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", + "cid": 31627, + "name": "Compound_31627", + "mw": 208.26 + }, + { + "smiles": "CC1=CC2=NC3=CC=CC=C3C(=C2C=C1)N", + "cid": 31628, + "name": "Compound_31628", + "mw": 208.26 + }, + { + "smiles": "C1=CC2=NC3=C(C=C(C=C3)Cl)C=C2C=C1N", + "cid": 31629, + "name": "Compound_31629", + "mw": 228.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=C(C3=N2)O)N", + "cid": 31631, + "name": "Compound_31631", + "mw": 210.24 + }, + { + "smiles": "C[N+](C)(C)CCCC[N+](C)(C)C.[I-].[I-]", + "cid": 31634, + "name": "Compound_31634", + "mw": 428.14 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC2=CC=CC=C2C(=O)O", + "cid": 31635, + "name": "Compound_31635", + "mw": 241.29 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)I", + "cid": 31636, + "name": "Compound_31636", + "mw": 337.12 + }, + { + "smiles": "COC1C(=C(C(=O)O1)Cl)Cl", + "cid": 31637, + "name": "Compound_31637", + "mw": 182.99 + }, + { + "smiles": "CC(CC1=CNC2=C1C(=CC=C2)F)[NH3+].[Cl-]", + "cid": 31638, + "name": "Compound_31638", + "mw": 228.7 + }, + { + "smiles": "CC(CC1=CNC2=C1C(=CC=C2)F)N", + "cid": 31639, + "name": "Compound_31639", + "mw": 192.24 + }, + { + "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F", + "cid": 31640, + "name": "Compound_31640", + "mw": 352.74 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(COC1=CC=CC=C1C#N)O.[Cl-]", + "cid": 31641, + "name": "Compound_31641", + "mw": 284.79 + }, + { + "smiles": "CCCC(CCC)C(=O)N1CCC1", + "cid": 31642, + "name": "Compound_31642", + "mw": 183.29 + }, + { + "smiles": "CCC#CC(C)(C)CC", + "cid": 31643, + "name": "Compound_31643", + "mw": 124.23 + }, + { + "smiles": "CC(C)(CCC(=O)O)[N+](=O)[O-]", + "cid": 31644, + "name": "Compound_31644", + "mw": 161.16 + }, + { + "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", + "cid": 31645, + "name": "Compound_31645", + "mw": 238.29 + }, + { + "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=C2[C@H](CCN2C=C1)O)O", + "cid": 31646, + "name": "Compound_31646", + "mw": 311.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2CC(=O)O", + "cid": 31647, + "name": "Compound_31647", + "mw": 240.26 + }, + { + "smiles": "CCOC(=O)NCCN1CCN(CC1)CC2=CC=CC=C2", + "cid": 31648, + "name": "Compound_31648", + "mw": 291.39 + }, + { + "smiles": "C1CN=C(N1)NN=CC2=C(C=CC=C2Cl)Cl", + "cid": 31650, + "name": "Compound_31650", + "mw": 257.12 + }, + { + "smiles": "CCCCN(CCCC)CCO[Si](CC)(CC)OCCN(CCCC)CCCC", + "cid": 31654, + "name": "Compound_31654", + "mw": 430.79 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3CCC2(C4=CC=CC=C34)OCC[NH+](C)C.[Cl-]", + "cid": 31655, + "name": "Compound_31655", + "mw": 343.9 + }, + { + "smiles": "CC1=CC2=C(C=C1)C3CCC2(C4=CC=CC=C34)OCCN(C)C", + "cid": 31656, + "name": "Compound_31656", + "mw": 307.44 + }, + { + "smiles": "CNC(=O)ON=C(C(=O)N(C)C)SC", + "cid": 31657, + "name": "Compound_31657", + "mw": 219.27 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NO)C", + "cid": 31658, + "name": "Compound_31658", + "mw": 223.27 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 31659, + "name": "Compound_31659", + "mw": 243.69 + }, + { + "smiles": "CCCCCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 31660, + "name": "Compound_31660", + "mw": 271.74 + }, + { + "smiles": "C#CCOC1=CC=C(C=C1)CC(=O)NO", + "cid": 31661, + "name": "Compound_31661", + "mw": 205.21 + }, + { + "smiles": "C1C=CC=C2C1=C3CC4C=C5C=CC=CC5=CC4=C3C=C2", + "cid": 31662, + "name": "Compound_31662", + "mw": 268.36 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=C2)C=O", + "cid": 31663, + "name": "Compound_31663", + "mw": 176.17 + }, + { + "smiles": "CN1CCC(C1)N(C2=CC=CC=C2)C(=O)CC3=CC=CC=C3", + "cid": 31664, + "name": "Compound_31664", + "mw": 294.4 + }, + { + "smiles": "C1C[NH2+]CC1N2C(=O)COC3=CC=CC=C32.[Cl-]", + "cid": 31665, + "name": "Compound_31665", + "mw": 254.72 + }, + { + "smiles": "C1CNCC1N2C(=O)COC3=CC=CC=C32", + "cid": 31666, + "name": "Compound_31666", + "mw": 218.26 + }, + { + "smiles": "C1C[NH+](CC1N2C(=O)COC3=CC=CC=C32)CCC(=O)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", + "cid": 31667, + "name": "Compound_31667", + "mw": 440.45 + }, + { + "smiles": "C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC(=O)C4=CC=CC=C4", + "cid": 31668, + "name": "Compound_31668", + "mw": 350.42 + }, + { + "smiles": "C[C@H]1C(O1)P(=O)(O)O", + "cid": 31669, + "name": "Compound_31669", + "mw": 138.06 + }, + { + "smiles": "C1CCN(C1)CCCN", + "cid": 31670, + "name": "Compound_31670", + "mw": 128.22 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)C2=CC=CC=C2)[NH2+]CCO.[Cl-]", + "cid": 31671, + "name": "Compound_31671", + "mw": 291.82 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)C2=CC=CC=C2)NCCO", + "cid": 31672, + "name": "Compound_31672", + "mw": 255.36 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", + "cid": 31673, + "name": "Compound_31673", + "mw": 347.93 + }, + { + "smiles": "C[N+](C)(CCO)CCCl.[Cl-]", + "cid": 31674, + "name": "Compound_31674", + "mw": 188.1 + }, + { + "smiles": "C(CCCN)CCC#N", + "cid": 31676, + "name": "Compound_31676", + "mw": 126.2 + }, + { + "smiles": "CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl", + "cid": 31677, + "name": "Compound_31677", + "mw": 311.85 + }, + { + "smiles": "CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1", + "cid": 31678, + "name": "Compound_31678", + "mw": 573.77 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N", + "cid": 31679, + "name": "Compound_31679", + "mw": 464.89 + }, + { + "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I)C(=O)C", + "cid": 31680, + "name": "Compound_31680", + "mw": 691.04 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", + "cid": 31681, + "name": "Compound_31681", + "mw": 662.99 + }, + { + "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", + "cid": 31682, + "name": "Compound_31682", + "mw": 677.01 + }, + { + "smiles": "CCC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", + "cid": 31683, + "name": "Compound_31683", + "mw": 691.04 + }, + { + "smiles": "CCC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", + "cid": 31684, + "name": "Compound_31684", + "mw": 677.01 + }, + { + "smiles": "CCC(=O)N(CC)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I", + "cid": 31685, + "name": "Compound_31685", + "mw": 705.07 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I", + "cid": 31686, + "name": "Compound_31686", + "mw": 788.88 + }, + { + "smiles": "CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I", + "cid": 31687, + "name": "Compound_31687", + "mw": 802.91 + }, + { + "smiles": "CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)C)C(=O)O)I)C(=O)C", + "cid": 31688, + "name": "Compound_31688", + "mw": 705.07 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I", + "cid": 31689, + "name": "Compound_31689", + "mw": 677.01 + }, + { + "smiles": 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"Compound_31876", + "mw": 188.31 + }, + { + "smiles": "CC=CC(=O)N", + "cid": 31877, + "name": "Compound_31877", + "mw": 85.11 + }, + { + "smiles": "C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl", + "cid": 31878, + "name": "Compound_31878", + "mw": 433.68 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CCCN(C2)C", + "cid": 31879, + "name": "Compound_31879", + "mw": 264.76 + }, + { + "smiles": "CCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CC.[Cl-]", + "cid": 31880, + "name": "Compound_31880", + "mw": 325.84 + }, + { + "smiles": "CCS(=O)(=O)OCCNCCOS(=O)(=O)CC", + "cid": 31881, + "name": "Compound_31881", + "mw": 289.38 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 31882, + "name": "Compound_31882", + "mw": 420.98 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", + "cid": 31883, + "name": "Compound_31883", + "mw": 384.52 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 31884, + "name": "Compound_31884", + "mw": 322.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC=CC2=CC=CC=C21", + "cid": 31885, + "name": "Compound_31885", + "mw": 286.38 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 31886, + "name": "Compound_31886", + "mw": 322.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC2=CC=CC=C2C=C1", + "cid": 31887, + "name": "Compound_31887", + "mw": 286.38 + }, + { + "smiles": "CN(C)CCOC(=O)N(C1=CC=CC=C1)C2=CC(=CC=C2)OC", + "cid": 31888, + "name": "Compound_31888", + "mw": 314.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N(C1CCCCC1)C2CCCCC2.[Cl-]", + "cid": 31890, + "name": "Compound_31890", + "mw": 360.97 + }, + { + "smiles": "CCN(CC)CCOC(=O)N(C1CCCCC1)C2CCCCC2", + "cid": 31891, + "name": "Compound_31891", + "mw": 324.51 + }, + { + "smiles": "CC1=CC(=C(C=C1)SC)O", + "cid": 31892, + "name": "Compound_31892", + "mw": 154.23 + }, + { + "smiles": "CCCCCC(=O)C1=CC=NC=C1", + "cid": 31893, + "name": "Compound_31893", + "mw": 177.25 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 31894, + "name": "Compound_31894", + "mw": 239.48 + }, + { + "smiles": "CCC1=CC=CC=C1NC2=NCCO2", + "cid": 31897, + "name": "Compound_31897", + "mw": 190.25 + }, + { + "smiles": "CN(C)S(=O)(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 31898, + "name": "Compound_31898", + "mw": 292.36 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)N=CN(C)C.Cl", + "cid": 31899, + "name": "Compound_31899", + "mw": 257.72 + }, + { + "smiles": "COC(=O)NC1=[NH+]C2=CC=CC=C2N1.[Cl-]", + "cid": 31900, + "name": "Compound_31900", + "mw": 227.65 + }, + { + "smiles": "COC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)Cl.[Cl-]", + "cid": 31901, + "name": "Compound_31901", + "mw": 333.09 + }, + { + "smiles": "COC1=C(C=C(C=C1)CN(CCCl)CCCl)Cl", + "cid": 31902, + "name": "Compound_31902", + "mw": 296.62 + }, + { + "smiles": "CC(C)(C)NC1=CC(=O)C2=CC=CC=C2C1=O", + "cid": 31903, + "name": "Compound_31903", + "mw": 229.28 + }, + { + "smiles": "CC(C)COCC(C)O", + "cid": 31904, + "name": "Compound_31904", + "mw": 132.2 + }, + { + "smiles": "CC1CC2(CCCCC2(O1)O)CC=C", + "cid": 31905, + "name": "Compound_31905", + "mw": 196.29 + }, + { + "smiles": "C1C[C@@H]([C@@H](C2=CC=CC=C2C1)O)N", + "cid": 31906, + "name": "Compound_31906", + "mw": 177.25 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)NC2=O", + "cid": 31907, + "name": "Compound_31907", + "mw": 242.23 + }, + { + "smiles": "CCC(C1=CC=CC=C1)NC(=O)CCl", + "cid": 31911, + "name": "Compound_31911", + "mw": 211.69 + }, + { + "smiles": "C[NH+](C)CC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 31912, + "name": "Compound_31912", + "mw": 360.37 + }, + { + "smiles": "CN(C)CCN1C2CCCC1CN(C2)CC3=CC=CC=C3", + "cid": 31913, + "name": "Compound_31913", + "mw": 287.45 + }, + { + "smiles": "C1CC[NH+](CC1)CCN2C3CCCC2C[NH+](C3)CC4=CC=CC=C4.[Cl-].[Cl-]", + "cid": 31914, + "name": "Compound_31914", + "mw": 400.44 + }, + { + "smiles": "C1CCN(CC1)CCN2C3CCCC2CN(C3)CC4=CC=CC=C4", + "cid": 31915, + "name": "Compound_31915", + "mw": 327.52 + }, + { + "smiles": "C1CC2CN(CC(C1)N2CCN3CCOCC3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", + "cid": 31916, + "name": "Compound_31916", + "mw": 492.92 + }, + { + "smiles": "C1CC2CN(CC(C1)N2CCN3CCOCC3)CC4=CC=CC=C4", + "cid": 31917, + "name": "Compound_31917", + "mw": 329.49 + }, + { + "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.O.Cl.Cl.Cl", + "cid": 31918, + "name": "Compound_31918", + "mw": 464.91 + }, + { + "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3", + "cid": 31919, + "name": "Compound_31919", + "mw": 301.48 + }, + { + "smiles": "CC[NH+](CC)CCC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.O.[Cl-].[Cl-]", + "cid": 31920, + "name": "Compound_31920", + "mw": 456.5 + }, + { + "smiles": "CCN(CC)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3", + "cid": 31921, + "name": "Compound_31921", + "mw": 329.53 + }, + { + "smiles": "C1CCN(CC1)CCCN2C3CCCC2CN(C3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", + "cid": 31922, + "name": "Compound_31922", + "mw": 504.97 + }, + { + "smiles": "C1CCN(CC1)CCCN2C3CCCC2CN(C3)CC4=CC=CC=C4", + "cid": 31923, + "name": "Compound_31923", + "mw": 341.54 + }, + { + "smiles": "C1CC2CN(CC(C1)N2CCCN3CCOCC3)CC4=CC=CC=C4.O.O.O.Cl.Cl.Cl", + "cid": 31924, + "name": "Compound_31924", + "mw": 506.94 + }, + { + "smiles": "C1CC2CN(CC(C1)N2CCCN3CCOCC3)CC4=CC=CC=C4", + "cid": 31925, + "name": "Compound_31925", + "mw": 343.51 + }, + { + "smiles": "CN(C)CCCN1C2CCCC1CN(C2)CC3=CC=CC=C3.O.O.Cl.Cl.Cl", + "cid": 31926, + "name": "Compound_31926", + "mw": 446.89 + }, + { + "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCCCC4.O.Cl.Cl.Cl", + "cid": 31927, + "name": "Compound_31927", + "mw": 468.94 + }, + { + "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCCCC4", + "cid": 31928, + "name": "Compound_31928", + "mw": 341.54 + }, + { + "smiles": "CC(C[NH+]1C2CCCC1C[NH+](C2)CC3=CC=CC=C3)[NH+]4CCOCC4.O.O.O.[Cl-].[Cl-].[Cl-]", + "cid": 31929, + "name": "Compound_31929", + "mw": 506.94 + }, + { + "smiles": "CC(CN1C2CCCC1CN(C2)CC3=CC=CC=C3)N4CCOCC4", + "cid": 31930, + "name": "Compound_31930", + "mw": 343.52 + }, + { + "smiles": "CCN(CC)CCOC1(CCN(CC1)CCNC2=CC=CC=C2)C3=CC=CC=C3.C1CCC(CC1)NS(=O)(=O)O", + "cid": 31931, + "name": "Compound_31931", + "mw": 574.83 + }, + { + "smiles": "CCN(CC)CCOC1(CCN(CC1)CCNC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 31932, + "name": "Compound_31932", + "mw": 395.59 + }, + { + "smiles": "C(C[Hg]Br)O", + "cid": 31933, + "name": "Compound_31933", + "mw": 325.56 + }, + { + "smiles": "COC(=O)[Hg]Br", + "cid": 31934, + "name": "Compound_31934", + "mw": 339.54 + }, + { + "smiles": "C1=CC(=C(C(=C1C2(C(O2)Cl)C(=O)N)Cl)Cl)Cl", + "cid": 31935, + "name": "Compound_31935", + "mw": 300.96 + }, + { + "smiles": "C1C(O1)(C2=C(C=C(C=C2)Cl)Cl)C(=O)N", + "cid": 31936, + "name": "Compound_31936", + "mw": 232.07 + }, + { + "smiles": "C1C[N+]2(CCN1CC(CCl)O)CC[N+]3(CCN(CC3)CC(CCl)O)CC2.[Cl-].[Cl-]", + "cid": 31937, + "name": "Compound_31937", + "mw": 482.32 + }, + { + "smiles": "CC(C)CNC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 31939, + "name": "Compound_31939", + "mw": 243.82 + }, + { + "smiles": "CC(C)CNC12CC3CC(C1)CC(C3)C2", + "cid": 31940, + "name": "Compound_31940", + "mw": 207.36 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C23CC4CC(C2)CC(C4)C3.Cl", + "cid": 31941, + "name": "Compound_31941", + "mw": 297.87 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C23CC4CC(C2)CC(C4)C3", + "cid": 31942, + "name": "Compound_31942", + "mw": 261.41 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C34CC5CC(C3)CC(C5)C4.Cl", + "cid": 31943, + "name": "Compound_31943", + "mw": 404.98 + }, + { + "smiles": "COC1=CC=CC=C1N2CCN(CC2)CC(=O)C34CC5CC(C3)CC(C5)C4", + "cid": 31944, + "name": "Compound_31944", + "mw": 368.52 + }, + { + "smiles": "C[NH+](C)CCC1C2=CC=CC=C2CCC3=CC=CC=C13.[Cl-]", + "cid": 31945, + "name": "Compound_31945", + "mw": 301.86 + }, + { + "smiles": "CN(C)CCC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 31946, + "name": "Compound_31946", + "mw": 265.4 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2CCCC3=CC=CC=C13)C[NH+](C)C.[Cl-]", + "cid": 31947, + "name": "Compound_31947", + "mw": 343.94 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2CCCC3=CC=CC=C13)CN(C)C", + "cid": 31948, + "name": "Compound_31948", + "mw": 307.48 + }, + { + "smiles": "CC[As](C1=CC=CC=C1)SC(C)C", + "cid": 31949, + "name": "Compound_31949", + "mw": 256.25 + }, + { + "smiles": "CCS(=O)CCCN1CCC2=CC=CC=C2C1.Cl", + "cid": 31950, + "name": "Compound_31950", + "mw": 287.86 + }, + { + "smiles": "CCS(=O)CCCN1CCC2=CC=CC=C2C1", + "cid": 31951, + "name": "Compound_31951", + "mw": 251.39 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)Br)C)Br)Br", + "cid": 31952, + "name": "Compound_31952", + "mw": 421.75 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.Cl.Cl.Cl", + "cid": 31953, + "name": "Compound_31953", + "mw": 533.89 + }, + { + "smiles": "CCC(=O)OCCOC1=CC=CC=C1", + "cid": 31954, + "name": "Compound_31954", + "mw": 194.23 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1N(C)CC#C", + "cid": 31955, + "name": "Compound_31955", + "mw": 218.26 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C(=NO)N)Cl", + "cid": 31956, + "name": "Compound_31956", + "mw": 205.04 + }, + { + "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C", + "cid": 31957, + "name": "Compound_31957", + "mw": 333.39 + }, + { + "smiles": "CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", + "cid": 31958, + "name": "Compound_31958", + "mw": 538.69 + }, + { + "smiles": "CCC1=C(C(=CN1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C", + "cid": 31959, + "name": "Compound_31959", + "mw": 552.71 + }, + { + "smiles": "CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C", + "cid": 31960, + "name": "Compound_31960", + "mw": 552.71 + }, + { + "smiles": "CCC1=C(C(=C(N1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", + "cid": 31961, + "name": "Compound_31961", + "mw": 566.74 + }, + { + "smiles": "CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C(=O)C", + "cid": 31962, + "name": "Compound_31962", + "mw": 580.72 + }, + { + "smiles": "CC(C)(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C", + "cid": 31963, + "name": "Compound_31963", + "mw": 307.48 + }, + { + "smiles": "CCN(CC)CCCC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 31964, + "name": "Compound_31964", + "mw": 307.48 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 31965, + "name": "Compound_31965", + "mw": 234.17 + }, + { + "smiles": "CCN(CCCl)CC1=CC=CC=C1", + "cid": 31966, + "name": "Compound_31966", + "mw": 197.71 + }, + { + "smiles": "C[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 31967, + "name": "Compound_31967", + "mw": 220.14 + }, + { + "smiles": "CN(CCCl)CC1=CC=CC=C1", + "cid": 31968, + "name": "Compound_31968", + "mw": 183.68 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)C(=O)CO", + "cid": 31969, + "name": "Compound_31969", + "mw": 189.21 + }, + { + "smiles": "CN1C2=C(CCCC2)C3=C1CCCC3", + "cid": 31970, + "name": "Compound_31970", + "mw": 189.3 + }, + { + "smiles": "CC[NH+](CC)CC[NH+]1C2CCCC1CN(C2)CC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 31972, + "name": "Compound_31972", + "mw": 388.43 + }, + { + "smiles": "CCN(CC)CCN1C2CCCC1CN(C2)CC3=CC=CC=C3", + "cid": 31973, + "name": "Compound_31973", + "mw": 315.5 + }, + { + "smiles": "CCCC[Sn]CCCC.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", + "cid": 31974, + "name": "Compound_31974", + "mw": 536.86 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)I)NC(=O)CCl", + "cid": 31975, + "name": "Compound_31975", + "mw": 364.4 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)NC(=O)CCl", + "cid": 31976, + "name": "Compound_31976", + "mw": 406.3 + }, + { + "smiles": "CN(C1=CC(=C(C=C1Cl)Cl)Cl)C(=O)CCl", + "cid": 31977, + "name": "Compound_31977", + "mw": 286.97 + }, + { + "smiles": "CN(C1=CC(=C(C=C1Cl)Cl)Cl)C(=O)CBr", + "cid": 31978, + "name": "Compound_31978", + "mw": 331.42 + }, + { + "smiles": "CC1=CN(C2=CC=CC=C12)C(=O)C", + "cid": 31979, + "name": "Compound_31979", + "mw": 173.21 + }, + { + "smiles": "C(CCl)N=C(Cl)Cl", + "cid": 31980, + "name": "Compound_31980", + "mw": 160.43 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)CF", + "cid": 31981, + "name": "Compound_31981", + "mw": 243.15 + }, + { + "smiles": "COC1=CC(=C(C=C1NC(=O)CF)Cl)OC", + "cid": 31982, + "name": "Compound_31982", + "mw": 247.65 + }, + { + "smiles": "COC(=O)CN(C1=CC=CC2=CC=CC=C21)C(=O)CF", + "cid": 31983, + "name": "Compound_31983", + "mw": 275.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CN(C3=CC=CC4=CC=CC=C43)C(=O)CF", + "cid": 31984, + "name": "Compound_31984", + "mw": 343.4 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)F)NC(=O)CCl", + "cid": 31985, + "name": "Compound_31985", + "mw": 256.49 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCl", + "cid": 31987, + "name": "Compound_31987", + "mw": 254.76 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCl", + "cid": 31988, + "name": "Compound_31988", + "mw": 268.79 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC", + "cid": 31989, + "name": "Compound_31989", + "mw": 179.26 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NCCCNCCSS(=O)(=O)O", + "cid": 31990, + "name": "Compound_31990", + "mw": 362.47 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)N=C(C2=CC=NC=C2)N", + "cid": 31992, + "name": "Compound_31992", + "mw": 257.29 + }, + { + "smiles": "C1=CC(=C(C=C1N=C(C2=CC=NC=C2)N)Cl)Cl", + "cid": 31993, + "name": "Compound_31993", + "mw": 266.13 + }, + { + "smiles": "C1=CC=C(C(=C1)N=C(C2=CC=NC=C2)N)O", + "cid": 31994, + "name": "Compound_31994", + "mw": 213.24 + }, + { + "smiles": "CC1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", + "cid": 31995, + "name": "Compound_31995", + "mw": 211.27 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)N=C(C3=CC=NC=C3)N", + "cid": 31996, + "name": "Compound_31996", + "mw": 247.3 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=C(C2=CC=NC=C2)N)Cl", + "cid": 31997, + "name": "Compound_31997", + "mw": 245.71 + }, + { + "smiles": "COC1=CC=CC=C1N=C(C2=CC=CC3=CC=CC=C32)N", + "cid": 31998, + "name": "Compound_31998", + "mw": 276.34 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N", + "cid": 31999, + "name": "Compound_31999", + "mw": 276.34 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N)Cl", + "cid": 32000, + "name": "Compound_32000", + "mw": 294.79 + }, + { + "smiles": "COC1=C(C(=CC=C1)OC)N=C(C2=CC=CC3=CC=CC=C32)N", + "cid": 32001, + "name": "Compound_32001", + "mw": 306.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=NC3=CC=CC=C3O)N", + "cid": 32002, + "name": "Compound_32002", + "mw": 262.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=C(C2=CC=CC3=CC=CC=C32)N", + "cid": 32003, + "name": "Compound_32003", + "mw": 260.34 + }, + { + "smiles": "C1=CC(=CC=C1N=C(C2=CC=NC=C2)N)Cl", + "cid": 32004, + "name": "Compound_32004", + "mw": 231.69 + }, + { + "smiles": "C1=CC(=CC(=C1)F)N=C(C2=CC=NC=C2)N", + "cid": 32005, + "name": "Compound_32005", + "mw": 215.23 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C(C2=CC=NC=C2)N)C(F)(F)F", + "cid": 32006, + "name": "Compound_32006", + "mw": 265.24 + }, + { + "smiles": "COC1=CC=CC=C1N=C(C2=CC=NC=C2)N", + "cid": 32007, + "name": "Compound_32007", + "mw": 227.27 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", + "cid": 32008, + "name": "Compound_32008", + "mw": 227.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=C(C3=CC=NC=C3)N", + "cid": 32009, + "name": "Compound_32009", + "mw": 247.3 + }, + { + "smiles": "C1=CC=C(C=C1)N=C(C2=CC=NC=C2)N", + "cid": 32010, + "name": "Compound_32010", + "mw": 197.24 + }, + { + "smiles": "CN(C)C1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl", + "cid": 32011, + "name": "Compound_32011", + "mw": 317.7 + }, + { + "smiles": "C=CCCCC=CCO", + "cid": 32012, + "name": "Compound_32012", + "mw": 126.2 + }, + { + "smiles": "CCC(=C)C(=O)C1=CC2=C(C=C1C)OC(=C2)C(=O)O", + "cid": 32013, + "name": "Compound_32013", + "mw": 258.27 + }, + { + "smiles": "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O", + "cid": 32014, + "name": "Compound_32014", + "mw": 408.11 + }, + { + "smiles": "CCCC1(CN(C1)C)C2=CC(=CC=C2)OC", + "cid": 32015, + "name": "Compound_32015", + "mw": 219.33 + }, + { + "smiles": "CC(C)(C)C=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 32016, + "name": "Compound_32016", + "mw": 236.36 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CF", + "cid": 32017, + "name": "Compound_32017", + "mw": 256.49 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)CCl", + "cid": 32018, + "name": "Compound_32018", + "mw": 272.95 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COCC#C", + "cid": 32019, + "name": "Compound_32019", + "mw": 303.31 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COCC#C", + "cid": 32020, + "name": "Compound_32020", + "mw": 273.29 + }, + { + "smiles": "CC(CCNC1=NC=NC2=C1NC=N2)CO", + "cid": 32021, + "name": "Compound_32021", + "mw": 221.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN=C(N)N", + "cid": 32023, + "name": "Compound_32023", + "mw": 311.56 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O", + "cid": 32024, + "name": "Compound_32024", + "mw": 566.64 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)CI", + "cid": 32025, + "name": "Compound_32025", + "mw": 351.06 + }, + { + "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)OCCOC3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5.Cl", + "cid": 32026, + "name": "Compound_32026", + "mw": 581.16 + }, + { + "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)OCCOC3=CC=CC=C3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 32027, + "name": "Compound_32027", + "mw": 544.7 + }, + { + "smiles": "CC1=C(C=CC(=C1)OCCCC(=O)O)Cl", + "cid": 32028, + "name": "Compound_32028", + "mw": 228.67 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC(=C(C3=CC=CC=C32)O)C(=O)O", + "cid": 32029, + "name": "Compound_32029", + "mw": 322.32 + }, + { + "smiles": "CC1=CC(=NN1C2=NC3=CC=CC=C3S2)C", + "cid": 32030, + "name": "Compound_32030", + "mw": 229.31 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)OC)C", + "cid": 32031, + "name": "Compound_32031", + "mw": 164.2 + }, + { + "smiles": "C[C@H]1CC2([C@H](CCC2C3C1C4=C(CC3)C=C(C=C4)O)O)C", + "cid": 32032, + "name": "Compound_32032", + "mw": 286.41 + }, + { + "smiles": "CC1SC(SS1)C", + "cid": 32033, + "name": "Compound_32033", + "mw": 152.31 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCC2=CC=C(O2)CSC", + "cid": 32034, + "name": "Compound_32034", + "mw": 275.42 + }, + { + "smiles": "CCSCC1=CC=C(O1)CNC(C)CC2=CC=CC=C2", + "cid": 32035, + "name": "Compound_32035", + "mw": 289.44 + }, + { + "smiles": "CC1=C(C(=CC=C1)O)C(=O)OCC2([C@H](C([C@](C2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O", + "cid": 32036, + "name": "Compound_32036", + "mw": 558.63 + }, + { + "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2C1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C", + "cid": 32037, + "name": "Compound_32037", + 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"smiles": "CC(CC1=CC=C(C=C1)C2=CC=CC=C2)N", + "cid": 32056, + "name": "Compound_32056", + "mw": 211.31 + }, + { + "smiles": "CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2=CCCN(C)C", + "cid": 32058, + "name": "Compound_32058", + "mw": 309.48 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13", + "cid": 32060, + "name": "Compound_32060", + "mw": 329.47 + }, + { + "smiles": "C[NH+](C)CCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O.[Cl-]", + "cid": 32061, + "name": "Compound_32061", + "mw": 367.9 + }, + { + "smiles": "CN(C)CCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O", + "cid": 32062, + "name": "Compound_32062", + "mw": 331.44 + }, + { + "smiles": "C(CO)N(CCO)C(=S)S", + "cid": 32064, + "name": "Compound_32064", + "mw": 181.28 + }, + { + "smiles": "CC1CCC2=NC=CN=C12", + "cid": 32065, + "name": "Compound_32065", + "mw": 134.18 + }, + { + "smiles": "CC1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 32066, + "name": "Compound_32066", + "mw": 195.48 + }, + { + "smiles": 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"COC1=CC(=CC(=C1OC)OC)C(=O)CCC[NH+]2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F.[Cl-]", + "cid": 32074, + "name": "Compound_32074", + "mw": 502.96 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", + "cid": 32075, + "name": "Compound_32075", + "mw": 466.5 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Br-]", + "cid": 32076, + "name": "Compound_32076", + "mw": 424.34 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 32077, + "name": "Compound_32077", + "mw": 343.42 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)CC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 32078, + "name": "Compound_32078", + "mw": 371.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C[NH2+]C2CCCCC2.[Br-]", + "cid": 32079, + "name": "Compound_32079", + "mw": 388.3 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CNC2CCCCC2", + "cid": 32080, + "name": "Compound_32080", + "mw": 307.39 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 32081, + "name": "Compound_32081", + "mw": 357.41 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)NC2=CC=CC=N2", + "cid": 32082, + "name": "Compound_32082", + "mw": 330.34 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C[NH+]2CCOCC2.[Br-]", + "cid": 32083, + "name": "Compound_32083", + "mw": 376.25 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCOCC2", + "cid": 32084, + "name": "Compound_32084", + "mw": 295.34 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCOCC2", + "cid": 32085, + "name": "Compound_32085", + "mw": 323.35 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O.[Cl-]", + "cid": 32086, + "name": "Compound_32086", + "mw": 381.93 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O", + "cid": 32087, + "name": "Compound_32087", + "mw": 345.46 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O.[Cl-]", + "cid": 32088, + "name": 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124.23 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C=C(S2)CC[NH3+].[Cl-]", + "cid": 32098, + "name": "Compound_32098", + "mw": 292.63 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C=C(S2)CCN", + "cid": 32099, + "name": "Compound_32099", + "mw": 256.17 + }, + { + "smiles": "C1CN(CCC1(C#N)O)CCC2=CC=CC=C2", + "cid": 32100, + "name": "Compound_32100", + "mw": 230.31 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)O)N", + "cid": 32102, + "name": "Compound_32102", + "mw": 287.25 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4CC[C@@H]5CC6=C(CC5([C@]4(C(CC3([C@@]2(O1)C(=O)CO)C)O)F)C)C=NN6C7=CC=CC=C7)C", + "cid": 32103, + "name": "Compound_32103", + "mw": 538.66 + }, + { + "smiles": "CN1CC(C2=C(C1C(=O)OC)C=CC(=C2)O)O", + "cid": 32104, + "name": "Compound_32104", + "mw": 237.25 + }, + { + "smiles": "CC(C)CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", + "cid": 32105, + "name": "Compound_32105", + "mw": 293.36 + }, + { + "smiles": "CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1)O", + "cid": 32106, + "name": 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"smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32137, + "name": "Compound_32137", + "mw": 418.97 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=N2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32138, + "name": "Compound_32138", + "mw": 405.93 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32139, + "name": "Compound_32139", + "mw": 418.97 + }, + { + "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32140, + "name": "Compound_32140", + "mw": 418.97 + }, + { + "smiles": "C1CCC(CC1)CNC2=CC(=O)C3=CC=CC=C3C2=O", + "cid": 32141, + "name": "Compound_32141", + "mw": 269.34 + }, + { + "smiles": "CC1C(CC2=CC=CC=C2O1)N(C)C", + "cid": 32142, + "name": "Compound_32142", + "mw": 191.27 + }, + { + "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32143, + "name": "Compound_32143", + "mw": 433.0 + }, + { + "smiles": "CN(C)CC(C1=CC=CC2=CC=CC=C21)O", + "cid": 32144, + "name": "Compound_32144", + "mw": 215.3 + }, + { + "smiles": "C1CN(CCN1C2=NC=CS2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32145, + "name": "Compound_32145", + "mw": 411.96 + }, + { + "smiles": "CCN(CC)CCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", + "cid": 32146, + "name": "Compound_32146", + "mw": 316.88 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CC[NH2+]C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4.C(=O)(C(=O)[O-])[O-]", + "cid": 32147, + "name": "Compound_32147", + "mw": 531.05 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCNC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4", + "cid": 32148, + "name": "Compound_32148", + "mw": 441.02 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C(=CC=C2)N)OC", + "cid": 32149, + "name": "Compound_32149", + "mw": 203.24 + }, + { + "smiles": "CNC1=CC=CC2=C1C=CC(=C2OC)OC", + "cid": 32150, + "name": "Compound_32150", + "mw": 217.27 + }, + { + "smiles": "CN(C)C1=CC=CC2=C1C=CC(=C2OC)OC", + "cid": 32151, + "name": "Compound_32151", + "mw": 231.29 + }, + { + "smiles": 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32187, + "name": "Compound_32187", + "mw": 303.79 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC=C1)OC)O", + "cid": 32188, + "name": "Compound_32188", + "mw": 267.32 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=CC=C1)OC)OCC.[Cl-]", + "cid": 32189, + "name": "Compound_32189", + "mw": 331.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC=C1)OC)OCC", + "cid": 32190, + "name": "Compound_32190", + "mw": 295.38 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)O", + "cid": 32191, + "name": "Compound_32191", + "mw": 268.31 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@]([C@H]3CC2)(C)C=O)C", + "cid": 32192, + "name": "Compound_32192", + "mw": 284.44 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C(=O)CCl", + "cid": 32193, + "name": "Compound_32193", + "mw": 242.7 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2)O", + "cid": 32194, + "name": "Compound_32194", + "mw": 343.43 + }, + { + "smiles": "CC1NCCS1", + "cid": 32196, + "name": "Compound_32196", + "mw": 103.19 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 32197, + "name": "Compound_32197", + "mw": 500.04 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCNCCC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 32198, + "name": "Compound_32198", + "mw": 463.57 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N=CN(C)C", + "cid": 32199, + "name": "Compound_32199", + "mw": 176.26 + }, + { + "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 32200, + "name": "Compound_32200", + "mw": 317.81 + }, + { + "smiles": "CCCOC1=C(C=CC=C1OC)C(=O)OCCN(C)C", + "cid": 32201, + "name": "Compound_32201", + "mw": 281.35 + }, + { + "smiles": "CCOC(=O)CN=C=S", + "cid": 32202, + "name": "Compound_32202", + "mw": 145.18 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N)O", + "cid": 32204, + "name": "Compound_32204", + "mw": 151.17 + }, + { + "smiles": "CC1CCCC1O", + "cid": 32205, + "name": "Compound_32205", + "mw": 100.16 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)SC(=N2)N", + "cid": 32206, + "name": "Compound_32206", + "mw": 219.1 + }, + { + "smiles": "CCCCCC(C)(C=C)O", + "cid": 32207, + "name": "Compound_32207", + "mw": 142.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)N", + "cid": 32208, + "name": "Compound_32208", + "mw": 253.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O", + "cid": 32209, + "name": "Compound_32209", + "mw": 254.24 + }, + { + "smiles": "CCN(CC)CCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", + "cid": 32210, + "name": "Compound_32210", + "mw": 271.75 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)OCC[NH+](C)C)C(=O)OC.[Cl-]", + "cid": 32211, + "name": "Compound_32211", + "mw": 392.88 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)OCCN(C)C)C(=O)OC", + "cid": 32212, + "name": "Compound_32212", + "mw": 356.42 + }, + { + "smiles": "C1CN1CCC(=O)OCC(F)(F)F", + "cid": 32213, + "name": "Compound_32213", + "mw": 197.16 + }, + { + "smiles": "C1CCC(CC1)OC(=O)CCN2CC2", + "cid": 32214, + "name": "Compound_32214", + "mw": 197.28 + }, + { + "smiles": "C1CN1CCC(=O)OCC2=CC=CC=C2", + "cid": 32215, + "name": "Compound_32215", + "mw": 205.26 + }, + { + "smiles": "COCCOC(=O)CCN1CC1", + "cid": 32216, + "name": "Compound_32216", + "mw": 173.21 + }, + { + "smiles": "C1CN1CCC(=O)OCC(C(F)F)(F)F", + "cid": 32217, + "name": "Compound_32217", + "mw": 229.17 + }, + { + "smiles": "C1CN1CCC(=O)OCC(C(F)(F)F)(F)F", + "cid": 32218, + "name": "Compound_32218", + "mw": 247.16 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2(C(O2)(Cl)Cl)C(=O)N", + "cid": 32219, + "name": "Compound_32219", + "mw": 300.96 + }, + { + "smiles": "CCCCCCOC1=NC(=NC(=N1)N)N", + "cid": 32220, + "name": "Compound_32220", + "mw": 211.27 + }, + { + "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)N)N", + "cid": 32221, + "name": "Compound_32221", + "mw": 295.43 + }, + { + "smiles": "CCC(C)COC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC", + "cid": 32222, + "name": "Compound_32222", + "mw": 351.45 + }, + { + "smiles": "C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(=CC(=O)[O-])C(=O)O", + "cid": 32223, + "name": "Compound_32223", + "mw": 442.9 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl", + "cid": 32224, + "name": "Compound_32224", + "mw": 326.83 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC", + "cid": 32226, + "name": "Compound_32226", + "mw": 322.41 + }, + { + "smiles": "CCCOC(C)(C)C1=CC=CC=C1", + "cid": 32227, + "name": "Compound_32227", + "mw": 178.28 + }, + { + "smiles": "CC(=O)NC1C=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 32228, + "name": "Compound_32228", + "mw": 252.19 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 32229, + "name": "Compound_32229", + "mw": 900.24 + }, + { + "smiles": "CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C", + "cid": 32230, + "name": "Compound_32230", + "mw": 353.49 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)C[NH+]2C=CN=C2.[N+](=O)([O-])[O-]", + "cid": 32231, + "name": "Compound_32231", + "mw": 318.12 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)CN2C=CN=C2", + "cid": 32232, + "name": "Compound_32232", + "mw": 255.1 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C[NH+]2C=CN=C2)Cl.[N+](=O)([O-])[O-]", + "cid": 32233, + "name": "Compound_32233", + "mw": 283.67 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)CN2C=CN=C2)Cl", + "cid": 32234, + "name": "Compound_32234", + "mw": 220.66 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 32235, + "name": "Compound_32235", + "mw": 186.21 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C[NH+]2C=CN=C2.[N+](=O)([O-])[O-]", + "cid": 32236, + "name": "Compound_32236", + "mw": 279.25 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 32237, + "name": "Compound_32237", + "mw": 216.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)O", + "cid": 32238, + "name": "Compound_32238", + "mw": 257.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(CN2C=CN=C2)O", + "cid": 32239, + "name": "Compound_32239", + "mw": 188.23 + }, + { + "smiles": "CC1=CC(=O)C(C1)(C)C", + "cid": 32240, + "name": "Compound_32240", + "mw": 124.18 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C", + "cid": 32241, + "name": "Compound_32241", + "mw": 212.34 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)OC(=O)C)C)O)OC(=O)C)O)(C)O", + "cid": 32242, + "name": "Compound_32242", + "mw": 635.75 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)OC(=O)C)C)O)O)O)(C)O", + "cid": 32243, + "name": "Compound_32243", + "mw": 593.71 + }, + { + "smiles": "C1CN1CCC(=O)OCC(C(C(F)(F)F)(F)F)(F)F", + "cid": 32246, + "name": "Compound_32246", + "mw": 297.17 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=CC=CC=C4C3=N1", + "cid": 32247, + "name": "Compound_32247", + "mw": 337.49 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=CC=CC=C4C3=N1", + "cid": 32248, + "name": "Compound_32248", + "mw": 353.49 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=N1)C=CC(=C4)Cl", + "cid": 32249, + "name": "Compound_32249", + "mw": 387.94 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)Cl.[Cl-]", + "cid": 32250, + "name": "Compound_32250", + "mw": 257.12 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)Cl", + "cid": 32251, + "name": "Compound_32251", + "mw": 220.66 + }, + { + "smiles": "C1CC2CC1CC2(C(C3=CC=CC=C3)C(=O)O)O", + "cid": 32252, + "name": "Compound_32252", + "mw": 246.31 + }, + { + "smiles": "CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C", + "cid": 32253, + "name": "Compound_32253", + "mw": 274.1 + }, + { + "smiles": "CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C[N+]4=NOC(=C4)[O-])SC2)C(=O)[O-].[Na+]", + "cid": 32254, + "name": "Compound_32254", + "mw": 492.5 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)NC4=CC5=C(C=C4)C6=CC=CC=C6C5", + "cid": 32257, + "name": 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"smiles": "CC(=O)C1(CC(OC1(C)C)(C)C)O", + "cid": 32274, + "name": "Compound_32274", + "mw": 186.25 + }, + { + "smiles": "CC1=C(C=CC(=C1)F)NC(=O)C2=CC(=CC(=C2O)C3=CC=C(C=C3)Cl)Cl", + "cid": 32275, + "name": "Compound_32275", + "mw": 390.24 + }, + { + "smiles": "CCOC(=O)C(C(C)C)NN.Cl", + "cid": 32276, + "name": "Compound_32276", + "mw": 196.68 + }, + { + "smiles": "CCOC(=O)C(C(C)C)NN", + "cid": 32277, + "name": "Compound_32277", + "mw": 160.22 + }, + { + "smiles": "COC1=C(C=C(C=C1Cl)C(=O)OC)Cl", + "cid": 32278, + "name": "Compound_32278", + "mw": 235.07 + }, + { + "smiles": "CCC(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 32279, + "name": "Compound_32279", + "mw": 171.67 + }, + { + "smiles": "CCCCCCC(C)[NH3+].[Cl-]", + "cid": 32280, + "name": "Compound_32280", + "mw": 165.71 + }, + { + "smiles": "C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N", + "cid": 32281, + "name": "Compound_32281", + "mw": 362.39 + }, + { + "smiles": "CC1=CC=C(C=C1)CCCC(=O)OC", + "cid": 32282, + "name": 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"CC1=[NH+]CCC2=C1C=C(C=C2)C3=CC=CC=C3.[Cl-]", + "cid": 32403, + "name": "Compound_32403", + "mw": 257.76 + }, + { + "smiles": "CC1=NCCC2=C1C=C(C=C2)C3=CC=CC=C3", + "cid": 32404, + "name": "Compound_32404", + "mw": 221.3 + }, + { + "smiles": "C1C[NH+](CC2=C1C(=CC=C2)C3=CC=CC=C3)C(=N)N.[Cl-]", + "cid": 32405, + "name": "Compound_32405", + "mw": 287.79 + }, + { + "smiles": "C1CN(CC2=C1C(=CC=C2)C3=CC=CC=C3)C(=N)N", + "cid": 32406, + "name": "Compound_32406", + "mw": 251.33 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C=CC=C2C3=CC=CC=C3.[I-]", + "cid": 32407, + "name": "Compound_32407", + "mw": 351.23 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC=C2C3=CC=CC=C3", + "cid": 32408, + "name": "Compound_32408", + "mw": 223.32 + }, + { + "smiles": "CC1=CC2=C(C=C(C=C2)C3=CC=CC=C3)C=[N+]1C.[I-]", + "cid": 32409, + "name": "Compound_32409", + "mw": 361.23 + }, + { + "smiles": "CC1=NCCC2=C1C(=CC=C2)C3=CC=CC=C3", + "cid": 32411, + "name": "Compound_32411", + "mw": 221.3 + }, + { + "smiles": "C(CNC(=O)O)N", + "cid": 32412, + "name": "Compound_32412", + "mw": 104.11 + }, + { + "smiles": "CCOC(=O)C1(CC[NH2+]CC1)C2=CC=CC=C2.[Cl-]", + "cid": 32413, + "name": "Compound_32413", + "mw": 269.77 + }, + { + "smiles": "CCOC(=O)C1(CCNCC1)C2=CC=CC=C2", + "cid": 32414, + "name": "Compound_32414", + "mw": 233.31 + }, + { + "smiles": "CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC5=C4C3=CC=C5", + "cid": 32415, + "name": "Compound_32415", + "mw": 266.34 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[OH-].[K+].[K+]", + "cid": 32416, + "name": "Compound_32416", + "mw": 419.48 + }, + { + "smiles": "CC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32417, + "name": "Compound_32417", + "mw": 437.99 + }, + { + "smiles": "CC1=CC(=CC=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32418, + "name": "Compound_32418", + "mw": 437.99 + }, + { + "smiles": "CC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32419, + "name": "Compound_32419", + "mw": 437.99 + }, + { + "smiles": "COC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32420, + "name": "Compound_32420", + "mw": 453.99 + }, + { + "smiles": "COC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32421, + "name": "Compound_32421", + "mw": 453.99 + }, + { + "smiles": "CCOC1=CC=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32422, + "name": "Compound_32422", + "mw": 468.02 + }, + { + "smiles": "CCOC1=CC=C(C=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32423, + "name": "Compound_32423", + "mw": 468.02 + }, + { + "smiles": "C1=CC=C(C(=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 32424, + "name": "Compound_32424", + "mw": 458.41 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32425, + "name": "Compound_32425", + "mw": 458.41 + }, + { + "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 32426, + "name": "Compound_32426", + "mw": 458.41 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32427, + "name": "Compound_32427", + "mw": 492.86 + }, + { + "smiles": "C1=CC(=C(C=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl)Cl", + "cid": 32428, + "name": "Compound_32428", + "mw": 492.86 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32429, + "name": "Compound_32429", + "mw": 527.3 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32430, + "name": "Compound_32430", + "mw": 502.86 + }, + { + "smiles": "CC1=C(C=CC(=C1)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 32431, + "name": "Compound_32431", + "mw": 472.44 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32432, + "name": "Compound_32432", + "mw": 468.96 + }, + { + "smiles": "C1=CC(=C(C=C1SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-])Cl", + "cid": 32433, + "name": "Compound_32433", + "mw": 503.41 + }, + { + "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32434, + "name": "Compound_32434", + "mw": 498.99 + }, + { + "smiles": "CSC(C1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl)SC", + "cid": 32435, + "name": "Compound_32435", + "mw": 353.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 32436, + "name": "Compound_32436", + "mw": 271.53 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3Cl)Cl", + "cid": 32437, + "name": "Compound_32437", + "mw": 237.08 + }, + { + "smiles": "C1CC(CC=C1)CC=O", + "cid": 32438, + "name": "Compound_32438", + "mw": 124.18 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 32439, + "name": "Compound_32439", + "mw": 447.19 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32440, + "name": "Compound_32440", + "mw": 554.26 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32441, + "name": "Compound_32441", + "mw": 442.04 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32442, + "name": "Compound_32442", + "mw": 385.94 + }, + { + "smiles": "CC(C)CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32443, + "name": "Compound_32443", + "mw": 371.91 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32444, + "name": "Compound_32444", + "mw": 371.91 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32445, + "name": "Compound_32445", + "mw": 357.88 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32446, + "name": "Compound_32446", + "mw": 357.88 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32447, + "name": "Compound_32447", + "mw": 441.96 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32448, + "name": "Compound_32448", + "mw": 441.96 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Br", + "cid": 32449, + "name": "Compound_32449", + "mw": 470.8 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32450, + "name": "Compound_32450", + "mw": 495.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32451, + "name": "Compound_32451", + "mw": 460.79 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32452, + "name": "Compound_32452", + "mw": 426.35 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 32453, + "name": "Compound_32453", + "mw": 426.34 + }, + { + "smiles": "CC(C)SC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32454, + "name": "Compound_32454", + "mw": 389.95 + }, + { + "smiles": "CC(C)CSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32455, + "name": "Compound_32455", + "mw": 403.98 + }, + { + "smiles": "CCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32456, + "name": "Compound_32456", + "mw": 418.0 + }, + { + "smiles": "CCCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32457, + "name": "Compound_32457", + "mw": 432.03 + }, + { + "smiles": "CCCCCCCCCCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32458, + "name": "Compound_32458", + "mw": 516.19 + }, + { + "smiles": "C1=CC(=CC=C1CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 32459, + "name": "Compound_32459", + "mw": 472.44 + }, + { + "smiles": "C1=CC(=CC=C1CSC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-]", + "cid": 32460, + "name": "Compound_32460", + "mw": 482.99 + }, + { + "smiles": "C1CC[NH+](CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4O3.[Cl-]", + "cid": 32461, + "name": "Compound_32461", + "mw": 319.83 + }, + { + "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4O3", + "cid": 32462, + "name": "Compound_32462", + "mw": 283.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=NC5=CC=C4", + "cid": 32463, + "name": "Compound_32463", + "mw": 253.3 + }, + { + "smiles": "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C", + "cid": 32464, + "name": "Compound_32464", + "mw": 330.34 + }, + { + "smiles": "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C", + "cid": 32465, + "name": "Compound_32465", + "mw": 370.4 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)[NH+]=C(N)N.[Cl-]", + "cid": 32466, + "name": "Compound_32466", + "mw": 243.69 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=C(N)N", + "cid": 32467, + "name": "Compound_32467", + "mw": 207.23 + }, + { + "smiles": "C(C[NH2+]CCS)CNC(=O)C(=O)N.[Cl-]", + "cid": 32468, + "name": "Compound_32468", + "mw": 241.74 + }, + { + "smiles": "C(CNCCS)CNC(=O)C(=O)N", + "cid": 32469, + "name": "Compound_32469", + "mw": 205.28 + }, + { + "smiles": "CCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32470, + "name": "Compound_32470", + "mw": 389.95 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32471, + "name": "Compound_32471", + "mw": 403.98 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32472, + "name": "Compound_32472", + "mw": 391.9 + }, + { + "smiles": "CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Cl)Cl", + "cid": 32473, + "name": "Compound_32473", + "mw": 411.24 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)CCO", + "cid": 32474, + "name": "Compound_32474", + "mw": 231.3 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=CC=C3", + "cid": 32475, + "name": "Compound_32475", + "mw": 263.34 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=C(C=C3)O", + "cid": 32476, + "name": "Compound_32476", + "mw": 279.34 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)NC2=O", + "cid": 32477, + "name": "Compound_32477", + "mw": 187.24 + }, + { + "smiles": "CC1C(C1=C(C)C)C(C)C", + "cid": 32478, + "name": "Compound_32478", + "mw": 138.25 + }, + { + "smiles": "CCCCCCC1CC1=C(C)C", + "cid": 32479, + "name": "Compound_32479", + "mw": 166.31 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)C(CC3)C.[Cl-]", + "cid": 32480, + "name": "Compound_32480", + "mw": 334.89 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C(=O)C(CC3)C", + "cid": 32481, + "name": "Compound_32481", + "mw": 298.43 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O", + "cid": 32482, + "name": "Compound_32482", + "mw": 325.41 + }, + { + "smiles": "CC(C)C1=C(C(=CC=C1)C(C)C)N", + "cid": 32484, + "name": "Compound_32484", + "mw": 177.29 + }, + { + "smiles": "CCC1=CC=CC(=C1N)C", + "cid": 32485, + "name": "Compound_32485", + "mw": 135.21 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", + "cid": 32486, + "name": "Compound_32486", + "mw": 239.21 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)NC(=O)C(F)(F)F", + "cid": 32487, + "name": "Compound_32487", + "mw": 231.17 + }, + { + "smiles": "C1COCCN1CCO[NH+]=C2C3=CC=CC=C3C=CC4=CC=CC=C42.[Cl-]", + "cid": 32488, + "name": "Compound_32488", + "mw": 370.88 + }, + { + "smiles": "C1COCCN1CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42", + "cid": 32489, + "name": "Compound_32489", + "mw": 334.42 + }, + { + "smiles": "CCCOC(=O)NCCCN(C)C", + "cid": 32490, + "name": "Compound_32490", + "mw": 188.27 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[Hg]Cl)[N+](=O)[O-]", + "cid": 32491, + "name": "Compound_32491", + "mw": 419.14 + }, + { + "smiles": "CO[As](C1=CC=CC=C1)OC", + "cid": 32492, + "name": "Compound_32492", + "mw": 214.1 + }, + { + "smiles": "CO[As](C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 32493, + "name": "Compound_32493", + "mw": 260.17 + }, + { + "smiles": "CCO[As](C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 32494, + "name": "Compound_32494", + "mw": 274.2 + }, + { + "smiles": "CC[As](C1=CC=CC=C1)OC", + "cid": 32495, + "name": "Compound_32495", + "mw": 212.12 + }, + { + "smiles": "C1=CC=C(C=C1)S[As](C2=CC=CC=C2)SC3=CC=CC=C3", + "cid": 32496, + "name": "Compound_32496", + "mw": 370.37 + }, + { + "smiles": "CCS[As](C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 32497, + "name": "Compound_32497", + "mw": 290.26 + }, + { + "smiles": "CCCC[As](C1=CC=CC=C1)SC2=CC=CC=C2", + "cid": 32498, + "name": "Compound_32498", + "mw": 318.32 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C=O", + "cid": 32499, + "name": "Compound_32499", + "mw": 238.29 + }, + { + "smiles": "C[N+](C)(C)CCOC=C.[I-]", + "cid": 32500, + "name": "Compound_32500", + "mw": 257.12 + }, + { + "smiles": "CC1=C(COC(C1)C(=O)OC)C", + "cid": 32502, + "name": "Compound_32502", + "mw": 170.21 + }, + { + "smiles": "COC1=CC=CC=C1C2SCCCS2", + "cid": 32503, + "name": "Compound_32503", + "mw": 226.37 + }, + { + "smiles": "COC1=CC=C(C=C1)C2SCCCS2", + "cid": 32504, + "name": "Compound_32504", + "mw": 226.37 + }, + { + "smiles": "COC1=CC=CC=C1C2SCCS2", + "cid": 32505, + "name": "Compound_32505", + "mw": 212.34 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 32506, + "name": "Compound_32506", + "mw": 293.88 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCN(CC)CC", + "cid": 32507, + "name": "Compound_32507", + "mw": 257.42 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCC[NH+]1CCCCC1.[Cl-]", + "cid": 32508, + "name": "Compound_32508", + "mw": 305.89 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCN1CCCCC1", + "cid": 32509, + "name": "Compound_32509", + "mw": 269.43 + }, + { + "smiles": "CN(C(=O)C(F)(F)F)[Si](C)(C)C", + "cid": 32510, + "name": "Compound_32510", + "mw": 199.25 + }, + { + "smiles": "CCCC(C)(C)C(=O)OCC[N+](C)(CC)CC.[I-]", + "cid": 32511, + "name": "Compound_32511", + "mw": 371.3 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 32513, + "name": "Compound_32513", + "mw": 267.38 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 32514, + "name": "Compound_32514", + "mw": 281.4 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 32515, + "name": "Compound_32515", + "mw": 281.4 + }, + { + "smiles": "CN(CC1=C(C=CC(=C1)Cl)NC(=O)C2=CC=CC=C2)CC(=O)[NH+]3CCOCC3.[Cl-]", + "cid": 32516, + "name": "Compound_32516", + "mw": 438.36 + }, + { + "smiles": "CN(CC1=C(C=CC(=C1)Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3", + "cid": 32517, + "name": "Compound_32517", + "mw": 401.89 + }, + { + "smiles": "CCCCCCCCCCCCCN1CC(OC(C1)C)C", + "cid": 32518, + "name": "Compound_32518", + "mw": 297.53 + }, + { + "smiles": "C1CCC2(C1)CSCC(O2)COC(=O)N", + "cid": 32519, + "name": "Compound_32519", + "mw": 231.32 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.[I-]", + "cid": 32521, + "name": "Compound_32521", + "mw": 307.18 + }, + { + "smiles": "C[NH+]1CCC2=CC=CC=C2C3=C(C1)C=CC(=C3O)OC.[Cl-]", + "cid": 32522, + "name": "Compound_32522", + "mw": 305.8 + }, + { + "smiles": "CN1CCC2=CC=CC=C2C3=C(C1)C=CC(=C3O)OC", + "cid": 32523, + "name": "Compound_32523", + "mw": 269.34 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH3+])C)C.[Cl-]", + "cid": 32525, + "name": "Compound_32525", + "mw": 189.73 + }, + { + "smiles": "CC1(C2CCC1(C(C2)N)C)C", + "cid": 32526, + "name": "Compound_32526", + "mw": 153.27 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC#N)C)C.[Cl-]", + "cid": 32527, + "name": "Compound_32527", + "mw": 228.77 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC#N)C)C", + "cid": 32528, + "name": 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"CC1=CC(=C(C=C1)CNC2CC3CCC2(C3(C)C)C)C", + "cid": 32536, + "name": "Compound_32536", + "mw": 271.45 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC(=C(C=C3)F)Cl)C)C.[Br-]", + "cid": 32537, + "name": "Compound_32537", + "mw": 376.74 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC(=C(C=C3)F)Cl)C)C", + "cid": 32538, + "name": "Compound_32538", + "mw": 295.83 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=C(C=C(C=C3)Cl)Cl)C)C.[Cl-]", + "cid": 32539, + "name": "Compound_32539", + "mw": 348.75 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=C(C=C(C=C3)Cl)Cl)C)C", + "cid": 32540, + "name": "Compound_32540", + "mw": 312.28 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)C4=CC=CC=C4)C)C.[Cl-]", + "cid": 32541, + "name": "Compound_32541", + "mw": 355.95 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)C4=CC=CC=C4)C)C", + "cid": 32542, + "name": "Compound_32542", + "mw": 319.49 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CCC3=CC=CC=C3)C)C.[Cl-]", + "cid": 32543, + "name": 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32551, + "name": "Compound_32551", + "mw": 405.96 + }, + { + "smiles": "CC1(C2CCC1(C(C2)N(CC3=CC=C(C=C3)F)CC4=CC=C(C=C4)F)C)C", + "cid": 32552, + "name": "Compound_32552", + "mw": 369.5 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH+](CC3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC=C(C=C5)C6=CC=CC=C6)C)C.[Cl-]", + "cid": 32553, + "name": "Compound_32553", + "mw": 522.18 + }, + { + "smiles": "CC1(C2CCC1(C(C2)N(CC3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC=C(C=C5)C6=CC=CC=C6)C)C", + "cid": 32554, + "name": "Compound_32554", + "mw": 485.72 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NC=O)C)C", + "cid": 32555, + "name": "Compound_32555", + "mw": 181.28 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NC(=O)C(C(C)(C)CO)O)C)C", + "cid": 32556, + "name": "Compound_32556", + "mw": 283.41 + }, + { + "smiles": "CC1=C(C(=NO1)C)CCC(=O)N(C)C2CC3CCC2C3(C)C", + "cid": 32557, + "name": "Compound_32557", + "mw": 304.43 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CC2=CC=CC=C2.OS(=O)(=O)[O-]", + "cid": 32558, + "name": "Compound_32558", + "mw": 329.33 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"Compound_32570", + "mw": 257.42 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)Cl)C)C.[Cl-]", + "cid": 32571, + "name": "Compound_32571", + "mw": 314.3 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)Cl)C)C", + "cid": 32572, + "name": "Compound_32572", + "mw": 277.84 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)Br)C)C.[Br-]", + "cid": 32573, + "name": "Compound_32573", + "mw": 403.2 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)Br)C)C", + "cid": 32574, + "name": "Compound_32574", + "mw": 322.29 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)I)C)C.[Cl-].I", + "cid": 32575, + "name": "Compound_32575", + "mw": 533.66 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)I)C)C", + "cid": 32576, + "name": "Compound_32576", + "mw": 369.29 + }, + { + "smiles": "CC1(C2CCC1(C(C2)[NH2+]CC3=CC=C(C=C3)OC)C)C.[Cl-]", + "cid": 32577, + "name": "Compound_32577", + "mw": 309.88 + }, + { + "smiles": "CC1(C2CCC1(C(C2)NCC3=CC=C(C=C3)OC)C)C", + "cid": 32578, 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"CC(=O)NC1=CC=C(C=C1)N=CC2=C(NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 32588, + "name": "Compound_32588", + "mw": 396.45 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O", + "cid": 32589, + "name": "Compound_32589", + "mw": 400.95 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCC[NH+]2CCC(CC2)C(=O)C3=CC=C(C=C3)F)OC.[Cl-]", + "cid": 32590, + "name": "Compound_32590", + "mw": 449.95 + }, + { + "smiles": "CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)OC", + "cid": 32591, + "name": "Compound_32591", + "mw": 413.49 + }, + { + "smiles": "C1C[NH+](CCC1C(=O)C2=CC=C(C=C2)F)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 32592, + "name": "Compound_32592", + "mw": 407.89 + }, + { + "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 32593, + "name": "Compound_32593", + "mw": 371.43 + }, + { + "smiles": "CC(C)CC1=NC=CN=C1OC", + "cid": 32594, + "name": "Compound_32594", + "mw": 166.22 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 32595, + "name": "Compound_32595", + "mw": 833.22 + }, + { + "smiles": "CCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 32596, + "name": "Compound_32596", + "mw": 267.38 + }, + { + "smiles": "CC1=C(CCCO1)C(=O)NC2=CC=CC=C2", + "cid": 32597, + "name": "Compound_32597", + "mw": 217.27 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 32598, + "name": "Compound_32598", + "mw": 492.62 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Co+2]", + "cid": 32600, + "name": "Compound_32600", + "mw": 349.16 + }, + { + "smiles": "CCCCC(C1=CC=CC=C1)C(=O)O", + "cid": 32601, + "name": "Compound_32601", + "mw": 192.26 + }, + { + "smiles": "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl", + "cid": 32603, + "name": "Compound_32603", + "mw": 504.97 + }, + { + "smiles": "C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)Cl)CC2=CC=C(C=C2)Cl.[Br-].[Br-]", + "cid": 32604, + "name": "Compound_32604", + "mw": 667.44 + }, + { + "smiles": "CCC(C)OP(=O)(CCl)CCl", + "cid": 32606, + "name": "Compound_32606", + "mw": 219.05 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)N", + "cid": 32607, + "name": "Compound_32607", + "mw": 241.24 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NN", + "cid": 32608, + "name": "Compound_32608", + "mw": 256.26 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)COC1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", + "cid": 32609, + "name": "Compound_32609", + "mw": 376.88 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 32610, + "name": "Compound_32610", + "mw": 340.42 + }, + { + "smiles": "CC(CO)OCC(C)OCC(C)O", + "cid": 32611, + "name": "Compound_32611", + "mw": 192.25 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32612, + "name": "Compound_32612", + "mw": 386.92 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32613, + "name": "Compound_32613", + "mw": 386.92 + }, + { + "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32614, + "name": "Compound_32614", + "mw": 386.92 + }, + { + "smiles": "CC(C)(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32615, + "name": "Compound_32615", + "mw": 386.92 + }, + { + "smiles": "CCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32616, + "name": "Compound_32616", + "mw": 400.95 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32617, + "name": "Compound_32617", + "mw": 414.98 + }, + { + "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32618, + "name": "Compound_32618", + "mw": 443.03 + }, + { + "smiles": "CCC(C)C1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", + "cid": 32619, + "name": "Compound_32619", + "mw": 297.62 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC(C)C", + "cid": 32620, + "name": "Compound_32620", + "mw": 297.62 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NCCC)C(Cl)(Cl)Cl", + "cid": 32621, + "name": "Compound_32621", + "mw": 325.67 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", + "cid": 32622, + "name": "Compound_32622", + "mw": 367.75 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", + "cid": 32623, + "name": "Compound_32623", + "mw": 479.97 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCCl", + "cid": 32624, + "name": "Compound_32624", + "mw": 304.01 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCCl", + "cid": 32625, + "name": "Compound_32625", + "mw": 318.04 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCBr", + "cid": 32626, + "name": "Compound_32626", + "mw": 348.46 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(CCl)(Cl)Cl", + "cid": 32627, + "name": "Compound_32627", + "mw": 372.9 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC#C", + "cid": 32628, + "name": "Compound_32628", + "mw": 279.56 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32629, + "name": "Compound_32629", + "mw": 303.58 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32630, + "name": "Compound_32630", + "mw": 317.61 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32631, + "name": "Compound_32631", + "mw": 331.63 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32632, + "name": "Compound_32632", + "mw": 331.63 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32633, + "name": "Compound_32633", + "mw": 499.14 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32634, + "name": "Compound_32634", + "mw": 358.87 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32635, + "name": "Compound_32635", + "mw": 386.92 + }, + { + "smiles": "CCCN(CCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32636, + "name": "Compound_32636", + "mw": 414.98 + }, + { + "smiles": "C1CCN(CC1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32637, + "name": "Compound_32637", + "mw": 398.94 + }, + { + "smiles": "C1COCCN1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32638, + "name": "Compound_32638", + "mw": 400.91 + }, + { + "smiles": "C(CO)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32639, + "name": "Compound_32639", + "mw": 374.87 + }, + { + "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)CO", + "cid": 32640, + "name": "Compound_32640", + "mw": 388.9 + }, + { + "smiles": "COCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32641, + "name": "Compound_32641", + "mw": 388.9 + }, + { + "smiles": "CN(C)CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32642, + "name": "Compound_32642", + "mw": 401.94 + }, + { + "smiles": "C1CCC(CC1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32643, + "name": "Compound_32643", + "mw": 412.96 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32644, + "name": "Compound_32644", + "mw": 420.94 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32645, 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"CC(C)C1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 32654, + "name": "Compound_32654", + "mw": 269.56 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(C)C", + "cid": 32655, + "name": "Compound_32655", + "mw": 283.59 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", + "cid": 32656, + "name": "Compound_32656", + "mw": 297.62 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32657, + "name": "Compound_32657", + "mw": 358.87 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32658, + "name": "Compound_32658", + "mw": 372.9 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32659, + "name": "Compound_32659", + "mw": 372.9 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32660, + "name": "Compound_32660", + "mw": 255.54 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32661, + "name": "Compound_32661", + "mw": 269.56 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCC(C)C)C(Cl)(Cl)Cl", + "cid": 32662, + "name": "Compound_32662", + "mw": 283.59 + }, + { + "smiles": "CCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32663, + "name": "Compound_32663", + "mw": 297.62 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32664, + "name": "Compound_32664", + "mw": 311.64 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32665, + "name": "Compound_32665", + "mw": 395.81 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(C)C)C(Cl)(Cl)Cl", + "cid": 32666, + "name": "Compound_32666", + "mw": 255.54 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32667, + "name": "Compound_32667", + "mw": 283.59 + }, + { + "smiles": "CC1=NC(=NC(=N1)N2CCCCC2)C(Cl)(Cl)Cl", + "cid": 32668, + "name": "Compound_32668", + "mw": 295.6 + }, + { + "smiles": "CC1=NC(=NC(=N1)N2CCOCC2)C(Cl)(Cl)Cl", + "cid": 32669, + "name": "Compound_32669", + "mw": 297.57 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCO)C(Cl)(Cl)Cl", + "cid": 32670, + "name": "Compound_32670", + "mw": 271.53 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCCO)C(Cl)(Cl)Cl", + "cid": 32671, + "name": "Compound_32671", + "mw": 285.56 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCC=C)C(Cl)(Cl)Cl", + "cid": 32672, + "name": "Compound_32672", + "mw": 267.55 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32673, + "name": "Compound_32673", + "mw": 344.84 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl", + "cid": 32674, + "name": "Compound_32674", + "mw": 292.16 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1N(CCCl)CCCl.[Cl-]", + "cid": 32675, + "name": "Compound_32675", + "mw": 397.77 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1N(CCCl)CCCl", + "cid": 32676, + "name": "Compound_32676", + "mw": 361.31 + }, + { + "smiles": "CC(C)OC(=O)C1=CC(=CC=C1)N(CCCl)CCCl", + "cid": 32677, + "name": "Compound_32677", + "mw": 304.22 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)Cl", + "cid": 32678, + "name": "Compound_32678", + "mw": 280.58 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N(CCCl)CCCl", + "cid": 32679, + "name": "Compound_32679", + "mw": 263.12 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=NC=C4", + "cid": 32680, + "name": "Compound_32680", + "mw": 256.35 + }, + { + "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC", + "cid": 32681, + "name": "Compound_32681", + "mw": 634.73 + }, + { + "smiles": "C1C(O1)CCCCCC2CO2", + "cid": 32683, + "name": "Compound_32683", + "mw": 156.22 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 32684, + "name": "Compound_32684", + "mw": 241.51 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)C)C(Cl)(Cl)Cl", + "cid": 32685, + "name": "Compound_32685", + "mw": 269.56 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32686, + "name": "Compound_32686", + "mw": 283.59 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(=O)O)C)N(CCCl)CCCl", + "cid": 32687, + "name": "Compound_32687", + "mw": 290.19 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)N(CCCl)CCCl", + "cid": 32688, + "name": "Compound_32688", + "mw": 276.16 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32693, + "name": "Compound_32693", + "mw": 345.66 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 32694, + "name": "Compound_32694", + "mw": 317.61 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl", + "cid": 32695, + "name": "Compound_32695", + "mw": 352.05 + }, + { + "smiles": "C(CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C#N", + "cid": 32696, + "name": "Compound_32696", + "mw": 383.88 + }, + { + "smiles": "CN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32697, + "name": "Compound_32697", + "mw": 397.91 + }, + { + "smiles": "CCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32698, + "name": "Compound_32698", + "mw": 411.94 + }, + { + "smiles": "CCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32699, + "name": "Compound_32699", + "mw": 425.96 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCC#N)C(Cl)(Cl)Cl", + "cid": 32700, + "name": "Compound_32700", + "mw": 280.55 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", + "cid": 32701, + "name": "Compound_32701", + "mw": 294.57 + }, + { + "smiles": "CCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32702, + "name": "Compound_32702", + "mw": 308.6 + }, + { + "smiles": "CCC(C)N(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32703, + "name": "Compound_32703", + "mw": 336.65 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", + "cid": 32704, + "name": "Compound_32704", + "mw": 322.63 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N(CC)CCC#N)C(Cl)(Cl)Cl", + "cid": 32705, + "name": "Compound_32705", + "mw": 336.65 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N(CCC)CCC#N)C(Cl)(Cl)Cl", + "cid": 32706, + "name": "Compound_32706", + "mw": 350.68 + }, + { + "smiles": "CCCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)CCC", + "cid": 32707, + "name": "Compound_32707", + "mw": 364.71 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N(C)CCC#N)C(Cl)(Cl)Cl", + "cid": 32708, + "name": "Compound_32708", + "mw": 350.68 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N(CCC)CCC#N)C(Cl)(Cl)Cl", + "cid": 32709, + "name": "Compound_32709", + "mw": 378.73 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N(CCCC)CCC#N)C(Cl)(Cl)Cl", + "cid": 32710, + "name": "Compound_32710", + "mw": 392.76 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N(CCC#N)C(C)CC)C(Cl)(Cl)Cl", + "cid": 32711, + "name": "Compound_32711", + "mw": 392.76 + }, + { + "smiles": "B(OC(C)CCCCCC)(OC(C)CCCCCC)OC(C)CCCCCC", + "cid": 32712, + "name": "Compound_32712", + "mw": 398.48 + }, + { + "smiles": "CN1C2=C(N=C1SCC[NH+](C)C)N(C(=O)N(C2=O)C)C.[Cl-]", + "cid": 32713, + "name": "Compound_32713", + "mw": 333.85 + }, + { + "smiles": "CN1C2=C(N=C1SCCN(C)C)N(C(=O)N(C2=O)C)C", + "cid": 32714, + "name": "Compound_32714", + "mw": 297.38 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C.[Cl-]", + "cid": 32715, + "name": "Compound_32715", + "mw": 361.9 + }, + { + "smiles": "CCN(CC)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 32716, + "name": "Compound_32716", + "mw": 325.44 + }, + { + "smiles": "CN1C2=C(N=C1SCCC[NH+](C)C)N(C(=O)N(C2=O)C)C.[Cl-]", + "cid": 32717, + "name": "Compound_32717", + "mw": 347.87 + }, + { + "smiles": "CN1C2=C(N=C1SCCCN(C)C)N(C(=O)N(C2=O)C)C", + "cid": 32718, + "name": "Compound_32718", + "mw": 311.41 + }, + { + "smiles": "C1CN=C(C2=CC=CC=C21)CC3=CC=CC=C3", + "cid": 32719, + "name": "Compound_32719", + "mw": 221.3 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 32720, + "name": "Compound_32720", + "mw": 399.53 + }, + { + "smiles": "C1C(O1)CCCCCCC2CO2", + "cid": 32721, + "name": "Compound_32721", + "mw": 170.25 + }, + { + "smiles": "CC(C)OC1=NC(=NC(=N1)N)N", + "cid": 32722, + "name": "Compound_32722", + "mw": 169.19 + }, + { + "smiles": "C1CCN(CC1)CCC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 32723, + "name": "Compound_32723", + "mw": 323.44 + }, + { + "smiles": "C[N+]1=C(NC2=CC=CC=C21)SCCC[NH3+].C(=O)(C(=O)[O-])[O-]", + "cid": 32724, + "name": "Compound_32724", + "mw": 311.36 + }, + { + "smiles": "CCCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32726, + "name": "Compound_32726", + "mw": 439.99 + }, + { + "smiles": "CCC(C)N(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 32727, + "name": "Compound_32727", + "mw": 439.99 + }, + { + "smiles": "CCCN(CCC#N)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 32728, + "name": "Compound_32728", + "mw": 322.63 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N(CCC#N)C(C)CC)C(Cl)(Cl)Cl", + "cid": 32729, + "name": "Compound_32729", + "mw": 364.71 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N(CC)CCC#N)C(Cl)(Cl)Cl", + "cid": 32730, + "name": "Compound_32730", + "mw": 364.71 + }, + { + "smiles": "C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]", + "cid": 32731, + "name": "Compound_32731", + "mw": 336.24 + }, + { + "smiles": "CCCOC(=O)C1COC2=CC=CC=C2O1", + "cid": 32734, + "name": "Compound_32734", 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"C=CCC(=O)O", + "cid": 32743, + "name": "Compound_32743", + "mw": 86.09 + }, + { + "smiles": "CC(C)N(C(C)C)Cl", + "cid": 32745, + "name": "Compound_32745", + "mw": 135.64 + }, + { + "smiles": "CCCCCCC(=CCCCCC)C", + "cid": 32746, + "name": "Compound_32746", + "mw": 196.38 + }, + { + "smiles": "CC[Pb]CC", + "cid": 32748, + "name": "Compound_32748", + "mw": 265.32 + }, + { + "smiles": "C1C[C@H](C[C@H](C1)Cl)Cl", + "cid": 32749, + "name": "Compound_32749", + "mw": 153.05 + }, + { + "smiles": "CN(C)CCC(=O)C1=CNC2=CC=CC=C21", + "cid": 32750, + "name": "Compound_32750", + "mw": 216.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=C4)C(C(C=C25)O)O", + "cid": 32751, + "name": "Compound_32751", + "mw": 286.33 + }, + { + "smiles": "CC(=O)N1C2=CC=CC=C2OC1=O", + "cid": 32752, + "name": "Compound_32752", + "mw": 177.16 + }, + { + "smiles": "CC(=O)N1C2=C(C=CC(=C2)Cl)OC1=O", + "cid": 32753, + "name": "Compound_32753", + "mw": 211.6 + }, + { + "smiles": "C=CCN1C2=C(C=CC(=C2)Cl)OC1=O", + "cid": 32754, + "name": "Compound_32754", + "mw": 209.63 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)C)C", + "cid": 32755, + "name": "Compound_32755", + "mw": 224.3 + }, + { + "smiles": "C#CC1=CC=C(C=C1)O", + "cid": 32758, + "name": "Compound_32758", + "mw": 118.13 + }, + { + "smiles": "CCCCC(=O)C=C(C)OC", + "cid": 32760, + "name": "Compound_32760", + "mw": 156.22 + }, + { + "smiles": "CC1=C(C=C(C=C1)N(C)C)OC(=O)NC", + "cid": 32761, + "name": "Compound_32761", + "mw": 208.26 + }, + { + "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4C(CCN4C=C3)O)O.[Cl-]", + "cid": 32762, + "name": "Compound_32762", + "mw": 485.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CN=C4)C=C32", + "cid": 32764, + "name": "Compound_32764", + "mw": 229.28 + }, + { + "smiles": "COP(=O)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl", + "cid": 32765, + "name": "Compound_32765", + "mw": 396.0 + }, + { + "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)I.[Cl-]", + "cid": 32766, + "name": "Compound_32766", + "mw": 394.51 + }, + { + "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)I", + "cid": 32767, + "name": "Compound_32767", + "mw": 358.05 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCl.[Cl-]", + "cid": 32768, + "name": "Compound_32768", + "mw": 319.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCl", + "cid": 32769, + "name": "Compound_32769", + "mw": 282.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCCl.[Cl-]", + "cid": 32770, + "name": "Compound_32770", + "mw": 333.3 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCCl", + "cid": 32771, + "name": "Compound_32771", + "mw": 296.84 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCCCl.[Cl-]", + "cid": 32772, + "name": "Compound_32772", + "mw": 347.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCCCl", + "cid": 32773, + "name": "Compound_32773", + "mw": 310.87 + }, + { + "smiles": "CCCCN(CCCC)C(=O)C1=CC=CC=C1", + "cid": 32774, + "name": "Compound_32774", + "mw": 233.35 + }, + { + "smiles": "[CH]CCCCC(=O)[N]", + "cid": 32775, + "name": "Compound_32775", + "mw": 111.14 + }, + { + "smiles": "CC(C)[C@](C(C)OC)(C(=O)O)O", + "cid": 32776, + "name": "Compound_32776", + "mw": 176.21 + }, + { + "smiles": "CCC(=O)C(=C)C", + "cid": 32777, + "name": "Compound_32777", + "mw": 98.14 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3", + "cid": 32778, + "name": "Compound_32778", + "mw": 449.53 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOC(=O)C(Cl)(Cl)Cl", + "cid": 32779, + "name": "Compound_32779", + "mw": 386.87 + }, + { + "smiles": "C=CCOC(=O)NC1=CC(=CC=C1)Cl", + "cid": 32780, + "name": "Compound_32780", + "mw": 211.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)Cl", + "cid": 32781, + "name": "Compound_32781", + "mw": 202.64 + }, + { + "smiles": "CC1=CC=C(C=C1)CNC(=O)C", + "cid": 32782, + "name": "Compound_32782", + "mw": 163.22 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)(OC(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)F", + "cid": 32783, + "name": "Compound_32783", + "mw": 611.96 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)O)N=O", + "cid": 32784, + "name": "Compound_32784", + "mw": 162.1 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)O)[N+](=O)[O-]", + "cid": 32785, + "name": "Compound_32785", + "mw": 178.1 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(=O)OC)C", + "cid": 32786, + "name": "Compound_32786", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=NC=C4", + "cid": 32787, + "name": "Compound_32787", + "mw": 229.28 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCOP(O)OCCCCCCCCC=CCCCCCCCC", + "cid": 32788, + "name": "Compound_32788", + "mw": 582.94 + }, + { + "smiles": "C[C@H]1CC2([C@@H](CC[C@@]2(C(=O)C)OC(=O)C)C3[C@H]1C4CCC(=O)C=C4CC3)C", + "cid": 32789, + "name": "Compound_32789", + "mw": 372.51 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)P(=O)(C(C)(C)C)Cl", + "cid": 32790, + "name": "Compound_32790", + "mw": 272.76 + }, + { + "smiles": "CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)[S-].CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)[S-].[Zn+2]", + "cid": 32791, + "name": "Compound_32791", + "mw": 884.71 + }, + { + "smiles": "CC(C)CCCCCCCOP(=S)(OCCCCCCCC(C)C)S", + "cid": 32792, + "name": "Compound_32792", + "mw": 410.67 + }, + { + "smiles": "CC(C)C(C)(C)C(C)(C)C(C)(C)S", + "cid": 32793, + "name": "Compound_32793", + "mw": 202.41 + }, + { + "smiles": "C(CCC(=O)O)CC(=O)O.C(CCO)CO", + "cid": 32794, + "name": "Compound_32794", + "mw": 236.26 + }, + { + "smiles": "CC(C)C1NC(=O)NC(=O)N1", + "cid": 32795, + "name": "Compound_32795", + "mw": 157.17 + }, + { + "smiles": "CCCCCCCCCCC(C)CCCC", + "cid": 32796, + "name": "Compound_32796", + "mw": 226.45 + }, + { + "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C", + "cid": 32797, + "name": "Compound_32797", + "mw": 410.91 + }, + { + "smiles": "CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl", + "cid": 32798, + "name": "Compound_32798", + "mw": 466.98 + }, + { + "smiles": "C1=CC=C(C=C1)[C@@H]2[C@H](N2)C3=CC=CC=C3", + "cid": 32799, + "name": "Compound_32799", + "mw": 195.26 + }, + { + "smiles": "CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N", + "cid": 32800, + "name": "Compound_32800", + "mw": 1143.29 + }, + { + "smiles": "C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O", + "cid": 32801, + "name": "Compound_32801", + "mw": 292.46 + }, + { + "smiles": "CC12CC(C=C1)C3C2C(=O)OC3=O", + "cid": 32802, + "name": "Compound_32802", + "mw": 178.19 + }, + { + "smiles": "CC1COC(CO1)C", + "cid": 32803, + "name": "Compound_32803", + "mw": 116.16 + }, + { + "smiles": "C[C@@H]1CCC[C@H]1O", + "cid": 32804, + "name": "Compound_32804", + "mw": 100.16 + }, + { + "smiles": "C[C@H]1CCC[C@H]1O", + "cid": 32805, + "name": "Compound_32805", + "mw": 100.16 + }, + { + "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCl", + "cid": 32806, + "name": "Compound_32806", + "mw": 240.73 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1(C#N)O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)O.[Br-].[Br-]", + "cid": 32807, + "name": "Compound_32807", + "mw": 760.61 + }, + { + "smiles": "CCC=CCCOC(=O)C1=CC=CC=C1", + "cid": 32809, + "name": "Compound_32809", + "mw": 204.27 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)C.CC1=CC(=CC=C1)C(C)C.CC1=CC=CC=C1C(C)C", + "cid": 32810, + "name": "Compound_32810", + "mw": 402.67 + }, + { + "smiles": "C1=CC=C(C(=C1)O)Cl.C1=CC(=CC(=C1)Cl)O.C1=CC(=CC=C1O)Cl", + "cid": 32812, + "name": "Compound_32812", + "mw": 385.67 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)O.C1=CC(=C(C(=C1)Cl)O)Cl.C1=CC(=C(C=C1Cl)Cl)O.C1=CC(=C(C=C1Cl)O)Cl.C1=C(C=C(C=C1Cl)Cl)O", + "cid": 32813, + "name": "Compound_32813", + "mw": 815.01 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O.C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl.C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl", + "cid": 32814, + "name": "Compound_32814", + "mw": 695.68 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O", + "cid": 32816, + "name": "Compound_32816", + "mw": 213.45 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl", + "cid": 32817, + "name": "Compound_32817", + "mw": 213.45 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)O)O)Cl", + "cid": 32819, + "name": "Compound_32819", + "mw": 179.0 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Cl.C1=CC(=CC(=C1)Cl)[N+](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])Cl", + "cid": 32820, + "name": "Compound_32820", + "mw": 472.67 + }, + { + "smiles": "CC1=CC=C(C=C1)Cl.CC1=CC(=CC=C1)Cl.CC1=CC=CC=C1Cl", + "cid": 32822, + "name": "Compound_32822", + "mw": 379.76 + }, + { + "smiles": "CC(=O)C=CCCC=C", + "cid": 32826, + "name": "Compound_32826", + "mw": 124.18 + }, + { + "smiles": "C1CN(CCN1CC2=CC=CC=C2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32827, + "name": "Compound_32827", + "mw": 418.97 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 32828, + "name": "Compound_32828", + "mw": 439.39 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)C(C)C)C(C)C", + "cid": 32829, + "name": "Compound_32829", + "mw": 207.32 + }, + { + "smiles": "C1CC2=C(C1)C(=CC=C2)OCC(=O)O", + "cid": 32830, + "name": "Compound_32830", + "mw": 192.21 + }, + { + "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[I-].[I-]", + "cid": 32831, + "name": "Compound_32831", + "mw": 438.05 + }, + { + "smiles": "C(C[N+](=O)[O-])CO", + "cid": 32832, + "name": "Compound_32832", + "mw": 105.09 + }, + { + "smiles": "CC(C)NC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 32833, + "name": "Compound_32833", + "mw": 180.21 + }, + { + "smiles": "CC1=CC(=CC(=C1)Cl)Cl", + "cid": 32834, + "name": "Compound_32834", + "mw": 161.03 + }, + { + "smiles": "CC(=C)C(=O)C.C=CC1=CC=CC=C1", + "cid": 32835, + "name": "Compound_32835", + "mw": 188.27 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 32836, + "name": "Compound_32836", + "mw": 292.38 + }, + { + "smiles": "CC(CC=C)(CC=C)O", + "cid": 32837, + "name": "Compound_32837", + "mw": 126.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCCl", + "cid": 32839, + "name": "Compound_32839", + "mw": 249.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)OCCBr", + "cid": 32840, + "name": "Compound_32840", + "mw": 294.15 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OCCCl)Cl", + "cid": 32841, + "name": "Compound_32841", + "mw": 234.08 + }, + { + "smiles": "COC(=O)NC1=CC(=CC(=C1)Cl)Cl", + "cid": 32842, + "name": "Compound_32842", + "mw": 220.05 + }, + { + "smiles": "CC(=O)[NH+]1CCC(CC1)C2=CC=C(C=C2)CC[NH+]3CCOCC3.[Cl-].[Cl-]", + "cid": 32843, + "name": "Compound_32843", + "mw": 389.37 + }, + { + "smiles": "CC(=O)N1CCC(CC1)C2=CC=C(C=C2)CCN3CCOCC3", + "cid": 32844, + "name": "Compound_32844", + "mw": 316.45 + }, + { + "smiles": "CCCC(=O)C1(CCN(CC1)C2=CC=CC=C2)CCN3CCOCC3", + "cid": 32846, + "name": "Compound_32846", + "mw": 344.5 + }, + { + "smiles": "C1C[NH+](CCC1C2=CC=C(C=C2)CC[NH+]3CCOCC3)C(=O)C4=CC=CC=C4.[Cl-].[Cl-]", + "cid": 32847, + "name": "Compound_32847", + "mw": 451.44 + }, + { + "smiles": "C1CN(CCC1C2=CC=C(C=C2)CCN3CCOCC3)C(=O)C4=CC=CC=C4", + "cid": 32848, + "name": "Compound_32848", + "mw": 378.52 + }, + { + "smiles": "C1=CC=C(C=C1)C(CN=C(N)N)O", + "cid": 32850, + "name": "Compound_32850", + "mw": 179.22 + }, + { + "smiles": "CC(C(C)C(=O)C)C(=O)C", + "cid": 32851, + "name": "Compound_32851", + "mw": 142.2 + }, + { + "smiles": "C(C(C(Cl)Cl)Cl)(C(Cl)Cl)Cl", + "cid": 32852, + "name": "Compound_32852", + "mw": 264.79 + }, + { + "smiles": "C[NH+](C)C.[N+](=O)([O-])[O-]", + "cid": 32853, + "name": "Compound_32853", + "mw": 122.12 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)Br.[Br-]", + "cid": 32854, + "name": "Compound_32854", + "mw": 309.04 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)N)N", + "cid": 32856, + "name": "Compound_32856", + "mw": 183.22 + }, + { + "smiles": "C(CO)COCCCO", + "cid": 32857, + "name": "Compound_32857", + "mw": 134.18 + }, + { + "smiles": "C1=CC=C(C(=C1)N)N.C1=CC(=CC(=C1)N)N.C1=CC(=CC=C1N)N", + "cid": 32858, + "name": "Compound_32858", + "mw": 324.43 + }, + { + "smiles": "CCCCI.CCC(C)I", + "cid": 32859, + "name": "Compound_32859", + "mw": 368.04 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)[O-].C1=C(C(=CC(=C1Cl)Cl)Cl)[O-].[Cu+2]", + "cid": 32860, + "name": "Compound_32860", + "mw": 456.43 + }, + { + "smiles": "COC1=C(C=C(C=C1)NC(=O)N)Cl", + "cid": 32861, + "name": "Compound_32861", + "mw": 200.62 + }, + { + "smiles": "CCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 32862, + "name": "Compound_32862", + "mw": 285.82 + }, + { + "smiles": "CCCCCCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 32863, + "name": "Compound_32863", + "mw": 249.35 + }, + { + "smiles": "CCN(CC)C(=O)CC(C(Cl)(Cl)Cl)O", + "cid": 32864, + "name": "Compound_32864", + "mw": 262.56 + }, + { + "smiles": "CCCCCCCCNCC(CN(C)C)C1=CC=CC=N1", + "cid": 32865, + "name": "Compound_32865", + "mw": 291.48 + }, + { + "smiles": "CC1C2=C(CC[NH+]1C)C=CC(=C2)C3=CC=CC=C3.[I-]", + "cid": 32866, + "name": "Compound_32866", + "mw": 365.26 + }, + { + "smiles": "CC1C2=C(CCN1C)C=CC(=C2)C3=CC=CC=C3", + "cid": 32867, + "name": "Compound_32867", + "mw": 237.35 + }, + { + "smiles": "C(CCCCN=C(N)N)CCCN=C(N)N", + "cid": 32869, + "name": "Compound_32869", + "mw": 228.34 + }, + { + "smiles": "CS[Hg]C", + "cid": 32871, + "name": "Compound_32871", + "mw": 262.73 + }, + { + "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", + "cid": 32872, + "name": "Compound_32872", + "mw": 345.4 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2", + "cid": 32873, + "name": "Compound_32873", + "mw": 269.34 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl", + "cid": 32874, + "name": "Compound_32874", + "mw": 579.99 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", + "cid": 32875, + "name": "Compound_32875", + "mw": 543.53 + }, + { + "smiles": "CCSC(=O)COC1=C(C=C(C=C1)Cl)C", + "cid": 32876, + "name": "Compound_32876", + "mw": 244.74 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)S(=O)(=O)O", + "cid": 32878, + "name": "Compound_32878", + "mw": 186.23 + }, + { + "smiles": "CC1=CC(=CC(=C1)S(=O)(=O)O)C", + "cid": 32879, + "name": "Compound_32879", + "mw": 186.23 + }, + { + "smiles": "CCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", + "cid": 32880, + "name": "Compound_32880", + "mw": 270.39 + }, + { + "smiles": "CC(CO)OCC(C)O", + "cid": 32881, + "name": "Compound_32881", + "mw": 134.18 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)Cl", + "cid": 32883, + "name": "Compound_32883", + "mw": 140.61 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)C", + "cid": 32884, + "name": "Compound_32884", + "mw": 140.61 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)Cl", + "cid": 32885, + "name": "Compound_32885", + "mw": 140.61 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)C", + "cid": 32886, + "name": "Compound_32886", + "mw": 140.61 + }, + { + "smiles": "CC1=CC(=CC(=C1)Cl)C", + "cid": 32887, + "name": "Compound_32887", + "mw": 140.61 + }, + { + "smiles": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCC4(CC3)OCCO4)C", + "cid": 32888, + "name": "Compound_32888", + "mw": 332.44 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC2=NCCS2", + "cid": 32889, + "name": "Compound_32889", + "mw": 206.31 + }, + { + "smiles": "CCC(=NO)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C", + "cid": 32890, + "name": "Compound_32890", + "mw": 355.51 + }, + { + "smiles": "CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC(=O)CCC5CCCC5", + "cid": 32891, + "name": "Compound_32891", + "mw": 414.63 + }, + { + "smiles": "C[C@H](CC1=CC=CC=C1)N.C(C(C(=O)O)N)C(=O)O", + "cid": 32892, + "name": "Compound_32892", + "mw": 268.31 + }, + { + "smiles": "C[C@H](CC1=CC=CC=C1)N", + "cid": 32893, + "name": "Compound_32893", + "mw": 135.21 + }, + { + "smiles": "CN(C)CC1=CC=C(C=C1)O", + "cid": 32895, + "name": "Compound_32895", + "mw": 151.21 + }, + { + "smiles": "CN(C)CC1=CC(=CC=C1)O", + "cid": 32896, + "name": "Compound_32896", + "mw": 151.21 + }, + { + "smiles": "CN(C)CC1=CC=CC=C1O", + "cid": 32897, + "name": "Compound_32897", + "mw": 151.21 + }, + { + "smiles": "CC(C)CCCCCCCO", + "cid": 32898, + "name": "Compound_32898", + "mw": 158.28 + }, + { + "smiles": "CCCCCCCC=CC", + "cid": 32899, + "name": "Compound_32899", + "mw": 140.27 + }, + { + "smiles": "CCC1=CC=C(C=C1)CC.CCC1=CC(=CC=C1)CC.CCC1=CC=CC=C1CC", + "cid": 32902, + "name": "Compound_32902", + "mw": 402.67 + }, + { + "smiles": "CCC(=O)CC[N+](C)(C)C.[I-]", + "cid": 32905, + "name": "Compound_32905", + "mw": 271.14 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2C[Se]C3=CC=CC=C13", + "cid": 32908, + "name": "Compound_32908", + "mw": 344.36 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)Cl)Cl", + "cid": 32911, + "name": "Compound_32911", + "mw": 207.06 + }, + { + "smiles": "CCCCCCCCC(CCCCCC)C(=O)O", + "cid": 32912, + "name": "Compound_32912", + "mw": 256.43 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NO)OC", + "cid": 32913, + "name": "Compound_32913", + "mw": 223.23 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", + "cid": 32914, + "name": "Compound_32914", + "mw": 265.31 + }, + { + "smiles": "CCCCCOC1=C(C=CC(=C1)C=CC(=O)NO)OC", + "cid": 32915, + "name": "Compound_32915", + "mw": 279.34 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)NO", + "cid": 32916, + "name": "Compound_32916", + "mw": 193.2 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C=CC(=O)NO)Cl", + "cid": 32917, + "name": "Compound_32917", + "mw": 241.67 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", + "cid": 32918, + "name": "Compound_32918", + "mw": 279.34 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)Br", + "cid": 32919, + "name": "Compound_32919", + "mw": 314.18 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", + "cid": 32920, + "name": "Compound_32920", + "mw": 251.28 + }, + { + "smiles": "CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F", + "cid": 32921, + "name": "Compound_32921", + "mw": 240.21 + }, + { + "smiles": "CCCOP(=S)(C)OCCC", + "cid": 32924, + "name": "Compound_32924", + "mw": 196.25 + }, + { + "smiles": "C1=CC(=C(C(=C1O)Br)Br)Br", + "cid": 32928, + "name": "Compound_32928", + "mw": 330.8 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)Br)Br)O", + "cid": 32929, + "name": "Compound_32929", + "mw": 330.8 + }, + { + "smiles": "C1=C(C=C(C(=C1O)Br)Br)Br", + "cid": 32930, + "name": "Compound_32930", + "mw": 330.8 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)O", + "cid": 32931, + "name": "Compound_32931", + "mw": 330.8 + }, + { + "smiles": "CCCC=C.CCC=CC", + "cid": 32932, + "name": "Compound_32932", + "mw": 140.27 + }, + { + "smiles": "CCCCCCCCCCC=CC1CC(=O)OC1=O", + "cid": 32933, + "name": "Compound_32933", + "mw": 266.38 + }, + { + "smiles": "CCCCCCCCCCC=CC", + "cid": 32934, + "name": "Compound_32934", + "mw": 182.35 + }, + { + "smiles": "CCCCC=CCC", + "cid": 32935, + "name": "Compound_32935", + "mw": 112.22 + }, + { + "smiles": "CCCC=CCCCCCC=C", + "cid": 32936, + "name": "Compound_32936", + "mw": 166.31 + }, + { + "smiles": "CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2", + "cid": 32938, + "name": "Compound_32938", + "mw": 287.4 + }, + { + "smiles": "C1CN=C(N1)C(C2=CC=C(C=C2)Cl)(C3=CC=CC=N3)O", + "cid": 32940, + "name": "Compound_32940", + "mw": 287.75 + }, + { + "smiles": "CCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 32941, + "name": "Compound_32941", + "mw": 373.92 + }, + { + "smiles": "CCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OCCN(CC)CC", + "cid": 32942, + "name": "Compound_32942", + "mw": 337.46 + }, + { + "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O", + "cid": 32943, + "name": "Compound_32943", + "mw": 582.58 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4[C@@]5(C3CC[C@]6([C@@]5(CCC6C7=CC(=O)OC7)O)C)O4)C)OC(=O)C)OC)O", + "cid": 32944, + "name": "Compound_32944", + "mw": 590.71 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)C2=C(SN=C2C)NC(=O)C3=CC=CC=C3", + "cid": 32945, + "name": "Compound_32945", + "mw": 381.46 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 32946, + "name": "Compound_32946", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 32947, + "name": "Compound_32947", + "mw": 323.44 + }, + { + "smiles": "CCC(C)NC(=O)C=CC=CCCC=CC", + "cid": 32948, + "name": "Compound_32948", + "mw": 221.34 + }, + { + "smiles": "COC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O", + "cid": 32949, + "name": "Compound_32949", + "mw": 303.31 + }, + { + "smiles": "CC(CON=C1C2=CC=CC=C2C=CC3=CC=CC=C31)[NH+](C)C.[Cl-]", + "cid": 32951, + "name": "Compound_32951", + "mw": 342.87 + }, + { + "smiles": "CC(CON=C1C2=CC=CC=C2C=CC3=CC=CC=C31)N(C)C", + "cid": 32952, + "name": "Compound_32952", + "mw": 306.41 + }, + { + "smiles": "CC[NH+](CC)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-]", + "cid": 32955, + "name": "Compound_32955", + "mw": 356.9 + }, + { + "smiles": "CCN(CC)CCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 32956, + "name": "Compound_32956", + "mw": 320.44 + }, + { + "smiles": "C1CC[NH+](C1)CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42.[Cl-]", + "cid": 32957, + "name": "Compound_32957", + "mw": 354.88 + }, + { + "smiles": "C1CCN(C1)CCON=C2C3=CC=CC=C3C=CC4=CC=CC=C42", + "cid": 32958, + "name": "Compound_32958", + "mw": 318.42 + }, + { + "smiles": "C[NH+](C)CCCO[NH+]=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 32959, + "name": "Compound_32959", + "mw": 379.33 + }, + { + "smiles": "CN(C)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 32960, + "name": "Compound_32960", + "mw": 306.41 + }, + { + "smiles": "CC[NH+](CC)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.[O-]Cl(=O)(=O)=O", + "cid": 32961, + "name": "Compound_32961", + "mw": 434.92 + }, + { + "smiles": "CCN(CC)CCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 32962, + "name": "Compound_32962", + "mw": 334.46 + }, + { + "smiles": "CCCCN(CCC)N=O", + "cid": 32965, + "name": "Compound_32965", + "mw": 144.22 + }, + { + "smiles": "C(CCO)CN(CCCCO)N=O", + "cid": 32966, + "name": "Compound_32966", + "mw": 190.24 + }, + { + "smiles": "CCCCCOC(=O)CCC(C)C", + "cid": 32967, + "name": "Compound_32967", + "mw": 186.29 + }, + { + "smiles": "CCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCC)S(=O)(=O)O", + "cid": 32969, + "name": "Compound_32969", + "mw": 320.45 + }, + { + "smiles": "CC1CCCC2=CC=CC(=C12)C", + "cid": 32970, + "name": "Compound_32970", + "mw": 160.26 + }, + { + "smiles": "C1=CC(=C(C=C1C2=NN=C(O2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 32971, + "name": "Compound_32971", + "mw": 381.13 + }, + { + "smiles": "CCC1=CC=C(C=C1)O.CCC1=CC(=CC=C1)O.CCC1=CC=CC=C1O", + "cid": 32972, + "name": "Compound_32972", + "mw": 366.5 + }, + { + "smiles": "CC1=CC=C(O1)CCC[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 32973, + "name": "Compound_32973", + "mw": 385.29 + }, + { + "smiles": "CC(CCC1=CC=CO1)[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 32975, + "name": "Compound_32975", + "mw": 385.29 + }, + { + "smiles": "CC(CC1=CC=CO1)C[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 32977, + "name": "Compound_32977", + "mw": 385.29 + }, + { + "smiles": "CCC(CC1=CC=CO1)C[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 32979, + "name": "Compound_32979", + "mw": 399.32 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"CC(CC1=CC=CO1)C[NH+](C)C.[Cl-]", + "cid": 32991, + "name": "Compound_32991", + "mw": 203.71 + }, + { + "smiles": "CCC(CC1=CC=CO1)C[NH+](C)C.[Cl-]", + "cid": 32992, + "name": "Compound_32992", + "mw": 217.74 + }, + { + "smiles": "C[N+](C)(CCCC1=CC=CO1)CC2=CC=CC=C2.[I-]", + "cid": 32993, + "name": "Compound_32993", + "mw": 371.26 + }, + { + "smiles": "CN(C)C(=O)CNC(=O)CC1=CC=CC=C1", + "cid": 32995, + "name": "Compound_32995", + "mw": 220.27 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(C)[NH2+]C)O.[Cl-]", + "cid": 32996, + "name": "Compound_32996", + "mw": 229.75 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(C)NC)O", + "cid": 32997, + "name": "Compound_32997", + "mw": 193.29 + }, + { + "smiles": "CCCCCCC=C=O", + "cid": 32999, + "name": "Compound_32999", + "mw": 126.2 + }, + { + "smiles": "CCCCC=CCC=O", + "cid": 33000, + "name": "Compound_33000", + "mw": 126.2 + }, + { + "smiles": "CCCC=CCCC=O", + "cid": 33001, + "name": "Compound_33001", + "mw": 126.2 + }, + { + "smiles": "CC(C)CCCCCCCCCC(=O)O", 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"Compound_33013", + "mw": 347.95 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3)C", + "cid": 33014, + "name": "Compound_33014", + "mw": 311.49 + }, + { + "smiles": "CCCCCCCl.CCCCC(C)Cl.CCCC(CC)Cl", + "cid": 33015, + "name": "Compound_33015", + "mw": 361.87 + }, + { + "smiles": "CCCC(CC)Cl", + "cid": 33016, + "name": "Compound_33016", + "mw": 120.62 + }, + { + "smiles": "CCCCCCI.CCCCC(C)I.CCCC(CC)I", + "cid": 33017, + "name": "Compound_33017", + "mw": 636.22 + }, + { + "smiles": "CCCC(CC)I", + "cid": 33018, + "name": "Compound_33018", + "mw": 212.07 + }, + { + "smiles": "CCCCC(C)I", + "cid": 33019, + "name": "Compound_33019", + "mw": 212.07 + }, + { + "smiles": "CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", + "cid": 33020, + "name": "Compound_33020", + "mw": 340.53 + }, + { + "smiles": "CC1=CC=C(C=C1)F.CC1=CC(=CC=C1)F.CC1=CC=CC=C1F", + "cid": 33021, + "name": "Compound_33021", + "mw": 330.39 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O", + "cid": 33022, + "name": "Compound_33022", + "mw": 356.55 + }, + { + "smiles": "CC(CO)OC(C)COC(C)COC", + "cid": 33023, + "name": "Compound_33023", + "mw": 206.28 + }, + { + "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C)C", + "cid": 33024, + "name": "Compound_33024", + "mw": 179.18 + }, + { + "smiles": "CN1C(=O)C2=NOC=C2C(=N1)C3=CC=CC=C3", + "cid": 33025, + "name": "Compound_33025", + "mw": 227.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN(C(=O)C3=NOC=C23)C4=CC=CC=C4", + "cid": 33026, + "name": "Compound_33026", + "mw": 289.29 + }, + { + "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C)C3=CC=CC=C3", + "cid": 33027, + "name": "Compound_33027", + "mw": 241.25 + }, + { + "smiles": "CC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 33028, + "name": "Compound_33028", + "mw": 303.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NNC(=O)C3=NOC=C23", + "cid": 33029, + "name": "Compound_33029", + "mw": 213.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OC1[C@H]([C@H](C(O[C@@H]1SC)C(C(C)Cl)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O.Cl", + "cid": 33030, + "name": "Compound_33030", + "mw": 699.87 + }, + { + "smiles": "C(CC(=O)O)[C@@H](C(=O)O)N", + "cid": 33032, + "name": "Compound_33032", + "mw": 147.13 + }, + { + "smiles": "CN(C)CC1=CNC2=C1C=C(C=C2)C#N", + "cid": 33033, + "name": "Compound_33033", + "mw": 199.26 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)CCC5=C3C=CC(=C5)O", + "cid": 33034, + "name": "Compound_33034", + "mw": 434.53 + }, + { + "smiles": "C#CC(Cl)Cl", + "cid": 33035, + "name": "Compound_33035", + "mw": 108.96 + }, + { + "smiles": "CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2", + "cid": 33036, + "name": "Compound_33036", + "mw": 274.8 + }, + { + "smiles": "[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O", + "cid": 33037, + "name": "Compound_33037", + "mw": 210.14 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OCCCl", + "cid": 33038, + "name": "Compound_33038", + "mw": 342.95 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F", + "cid": 33039, + "name": "Compound_33039", + "mw": 244.22 + }, + { + "smiles": "CCCCOCCCOC(=O)CCOC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 33040, + "name": "Compound_33040", + "mw": 383.7 + }, + { + "smiles": "CN(C)C(CCC1=CC=CO1)C2=CC=CC=C2", + "cid": 33041, + "name": "Compound_33041", + "mw": 229.32 + }, + { + "smiles": "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N", + "cid": 33042, + "name": "Compound_33042", + "mw": 454.48 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C)CC.CCC1=C(C(=CC=C1)CC)C.CCC1=C(C=C(C=C1)C)CC.CCC1=CC=CC(=C1CC)C.CCC1=CC(=CC(=C1)C)CC", + "cid": 33043, + "name": "Compound_33043", + "mw": 741.24 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C)CC", + "cid": 33044, + "name": "Compound_33044", + "mw": 148.25 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)C", + "cid": 33045, + "name": "Compound_33045", + "mw": 148.25 + }, + { + "smiles": "CCC1=CC=CC(=C1CC)C", + "cid": 33046, + "name": "Compound_33046", + "mw": 148.25 + }, + { + "smiles": "CCC1=C(C=C(C=C1)C)CC", + "cid": 33047, + "name": "Compound_33047", + "mw": 148.25 + }, + { + "smiles": "CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C.CCC1=CC=CC=C1C", + "cid": 33048, + "name": "Compound_33048", + "mw": 360.59 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N=C=O", + "cid": 33050, + "name": "Compound_33050", + "mw": 188.01 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C.CC1=C(C(=CC=C1)C)C.CC1=CC(=CC(=C1)C)C", + "cid": 33051, + "name": "Compound_33051", + "mw": 360.59 + }, + { + "smiles": "CCC1CCC2CCCCC2C1.CCC1CCCC2C1CCCC2", + "cid": 33052, + "name": "Compound_33052", + "mw": 332.62 + }, + { + "smiles": "CCC1CCCC2C1CCCC2", + "cid": 33053, + "name": "Compound_33053", + "mw": 166.31 + }, + { + "smiles": "CCC1CCC2CCCCC2C1", + "cid": 33054, + "name": "Compound_33054", + "mw": 166.31 + }, + { + "smiles": "CCOC(=S)SCC(=O)O", + "cid": 33055, + "name": "Compound_33055", + "mw": 180.25 + }, + { + "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)OC", + "cid": 33056, + "name": "Compound_33056", + "mw": 206.24 + }, + { + "smiles": "CN(C)N=CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 33057, + "name": "Compound_33057", + "mw": 221.22 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCCC2", + "cid": 33059, + "name": "Compound_33059", + "mw": 216.28 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCCC2", + "cid": 33060, + "name": "Compound_33060", + "mw": 232.28 + }, + { + "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)Cl", + "cid": 33061, + "name": "Compound_33061", + "mw": 236.7 + }, + { + "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 33062, + "name": "Compound_33062", + "mw": 247.25 + }, + { + "smiles": "C1CCN(C1)N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", + "cid": 33063, + "name": "Compound_33063", + "mw": 294.35 + }, + { + "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=CC=C2", + "cid": 33064, + "name": "Compound_33064", + "mw": 216.28 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCCCC2", + "cid": 33065, + "name": "Compound_33065", + "mw": 230.31 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCCCC2", + "cid": 33066, + "name": "Compound_33066", + "mw": 246.31 + }, + { + "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)Cl", + "cid": 33067, + "name": "Compound_33067", + "mw": 250.73 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)NC(=O)C(Cl)Cl", + "cid": 33068, + "name": "Compound_33068", + "mw": 361.85 + }, + { + "smiles": "CC1CCCN(C1)CCCN", + "cid": 33069, + "name": "Compound_33069", + "mw": 156.27 + }, + { + "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 33070, + "name": "Compound_33070", + "mw": 261.28 + }, + { + "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 33071, + "name": "Compound_33071", + "mw": 292.38 + }, + { + "smiles": "C1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)SC3=CC=CC=C3", + "cid": 33072, + "name": "Compound_33072", + "mw": 324.45 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCOCC2", + "cid": 33073, + "name": "Compound_33073", + "mw": 232.28 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=NN2CCOCC2", + "cid": 33074, + "name": "Compound_33074", + "mw": 248.28 + }, + { + "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)Cl", + "cid": 33075, + "name": "Compound_33075", + "mw": 252.7 + }, + { + "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 33076, + "name": "Compound_33076", + "mw": 294.35 + }, + { + "smiles": "C1COCCN1N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", + "cid": 33077, + "name": "Compound_33077", + "mw": 310.35 + }, + { + "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=CC=C2", + "cid": 33079, + "name": "Compound_33079", + "mw": 231.3 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=NN2CCN(CC2)C", + "cid": 33080, + "name": "Compound_33080", + "mw": 245.33 + }, + { + "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", + "cid": 33082, + "name": "Compound_33082", + "mw": 323.4 + }, + { + "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)OC", + "cid": 33084, + "name": "Compound_33084", + "mw": 261.32 + }, + { + "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)Cl", + "cid": 33086, + "name": "Compound_33086", + "mw": 265.74 + }, + { + "smiles": "CN1CCN(CC1)N=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 33088, + "name": "Compound_33088", + "mw": 276.3 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)SSC2=CC=C(C=C2)Cl", + "cid": 33091, + "name": "Compound_33091", + "mw": 296.8 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)O.CC1=CC(=CC=C1)C(=O)O.CC1=CC=CC=C1C(=O)O", + "cid": 33092, + "name": "Compound_33092", + "mw": 408.45 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)OC", + "cid": 33094, + "name": "Compound_33094", + "mw": 150.18 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 33096, + "name": "Compound_33096", + "mw": 202.55 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 33097, + "name": "Compound_33097", + "mw": 202.55 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 33098, + "name": "Compound_33098", + "mw": 202.55 + }, + { + "smiles": "C(CC(=O)O)C(=O)O.C(CO)O", + "cid": 33099, + "name": "Compound_33099", + "mw": 180.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)Cl)Cl", + "cid": 33100, + "name": "Compound_33100", + "mw": 223.1 + }, + { + "smiles": "C=CC(=O)OCCCO", + "cid": 33101, + "name": "Compound_33101", + "mw": 130.14 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC=C2", + "cid": 33103, + "name": "Compound_33103", + "mw": 132.16 + }, + { + "smiles": "CC1=C2C=COC2=CC=C1", + "cid": 33104, + "name": "Compound_33104", + "mw": 132.16 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CO2", + "cid": 33105, + "name": "Compound_33105", + "mw": 132.16 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CO2)C.CC1=C2C=C(OC2=CC=C1)C.CC1=C2C=COC2=C(C=C1)C.CC1=CC2=C(C=C1C)OC=C2", + "cid": 33106, + "name": "Compound_33106", + "mw": 584.76 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CO2)C", + "cid": 33107, + "name": "Compound_33107", + "mw": 146.19 + }, + { + "smiles": "CC1=C2C=C(OC2=CC=C1)C", + "cid": 33108, + "name": "Compound_33108", + "mw": 146.19 + }, + { + "smiles": "CC1=C2C=COC2=C(C=C1)C", + "cid": 33109, + "name": "Compound_33109", + "mw": 146.19 + }, + { 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375.72 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)OC(=O)C", + "cid": 33119, + "name": "Compound_33119", + "mw": 576.73 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O", + "cid": 33120, + "name": "Compound_33120", + "mw": 621.0 + }, + { + "smiles": "C1C(CC(CC(CC(CC(CC1Br)Br)Br)Br)Br)Br", + "cid": 33121, + "name": "Compound_33121", + "mw": 641.7 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Br)C(=O)O.C1=CC(=C(C(=C1)Br)Cl)C(=O)O.C1=CC(=C(C(=C1)Br)C(=O)O)Cl.C1=CC(=C(C=C1Cl)Br)C(=O)O.C1=CC(=C(C=C1Br)C(=O)O)Cl.C1=C(C=C(C=C1Cl)Br)C(=O)O", + "cid": 33122, + "name": "Compound_33122", + "mw": 1412.78 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Br)C(=O)O", + "cid": 33123, + "name": "Compound_33123", + "mw": 235.46 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Cl)C(=O)O", + "cid": 33124, + "name": "Compound_33124", + "mw": 235.46 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)C(=O)O)Cl", + "cid": 33125, + "name": "Compound_33125", + "mw": 235.46 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Br)C(=O)O", + "cid": 33126, + "name": "Compound_33126", + "mw": 235.46 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)O)Cl", + "cid": 33127, + "name": "Compound_33127", + "mw": 235.46 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Br)C(=O)O", + "cid": 33128, + "name": "Compound_33128", + "mw": 235.46 + }, + { + "smiles": "C1=CC=C(C(=C1)C([N+](=O)[O-])[N+](=O)[O-])[O-].[Na+]", + "cid": 33129, + "name": "Compound_33129", + "mw": 220.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C([N+](=O)[O-])[N+](=O)[O-])O", + "cid": 33130, + "name": "Compound_33130", + "mw": 198.13 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC.[Cl-]", + "cid": 33131, + "name": "Compound_33131", + "mw": 347.84 + }, + { + "smiles": "CCCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 33132, + "name": "Compound_33132", + "mw": 254.29 + }, + { + "smiles": "CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C", + "cid": 33133, + "name": 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"mw": 329.45 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+]=C(N)NCC2=CC=CC=C2Cl.[I-]", + "cid": 33145, + "name": "Compound_33145", + "mw": 401.68 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(N)NCC2=CC=CC=C2Cl", + "cid": 33146, + "name": "Compound_33146", + "mw": 273.77 + }, + { + "smiles": "C=CCSC1=NC(=NC(=N1)Cl)Cl", + "cid": 33147, + "name": "Compound_33147", + "mw": 222.1 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)Cl)Cl", + "cid": 33148, + "name": "Compound_33148", + "mw": 272.16 + }, + { + "smiles": "C(CN)[NH3+].OS(=O)(=O)[O-]", + "cid": 33149, + "name": "Compound_33149", + "mw": 158.18 + }, + { + "smiles": "CC(CC(CC(OC)OC)OC)OC", + "cid": 33150, + "name": "Compound_33150", + "mw": 206.28 + }, + { + "smiles": "C=CC1CCC(OC1)C=C", + "cid": 33151, + "name": "Compound_33151", + "mw": 138.21 + }, + { + "smiles": "CCOC1CC(CCO1)C", + "cid": 33152, + "name": "Compound_33152", + "mw": 144.21 + }, + { + "smiles": "CCC(CCCCOC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2", + "cid": 33153, + "name": 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"CC1=C(C2=C(N1CC(=O)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)F", + "cid": 33177, + "name": "Compound_33177", + "mw": 341.34 + }, + { + "smiles": "C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O", + "cid": 33178, + "name": "Compound_33178", + "mw": 552.66 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O", + "cid": 33179, + "name": "Compound_33179", + "mw": 286.33 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC(=C(C=C2)N)CC3=CC=C(C=C3)N)N", + "cid": 33182, + "name": "Compound_33182", + "mw": 303.41 + }, + { + "smiles": "CCCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 33183, + "name": "Compound_33183", + "mw": 366.53 + }, + { + "smiles": "CN=[N+](C)[O-]", + "cid": 33184, + "name": "Compound_33184", + "mw": 74.08 + }, + { + "smiles": "CCCCCCC(C)OC(=O)CS[Sn](CCCC)(SCC(=O)OC(C)CCCCCC)SCC(=O)OC(C)CCCCCC", + "cid": 33185, + "name": "Compound_33185", + "mw": 785.81 + }, + { + "smiles": "CCCC[SnH]", + "cid": 33186, + "name": 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33196, + "name": "Compound_33196", + "mw": 334.21 + }, + { + "smiles": "CCCCOC(=O)C=CC(=O)OCC1CO1", + "cid": 33197, + "name": "Compound_33197", + "mw": 228.24 + }, + { + "smiles": "CCOC(=O)C=CC(=O)OCC1CO1", + "cid": 33198, + "name": "Compound_33198", + "mw": 200.19 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C3=CC=CC4=C3C2=CC=C4", + "cid": 33199, + "name": "Compound_33199", + "mw": 230.31 + }, + { + "smiles": "CCN(CC)CCOCCC1=CC=C(C=C1)N", + "cid": 33200, + "name": "Compound_33200", + "mw": 236.36 + }, + { + "smiles": "CCN(CC)CCOCCC1=CC(=CC=C1)N", + "cid": 33201, + "name": "Compound_33201", + "mw": 236.36 + }, + { + "smiles": "CCN(CC)CCOCCCC1=CC=C(C=C1)N", + "cid": 33202, + "name": "Compound_33202", + "mw": 250.39 + }, + { + "smiles": "CN(C)CCOCCC1=CC=C(C=C1)N", + "cid": 33203, + "name": "Compound_33203", + "mw": 208.31 + }, + { + "smiles": "CC(C)N(CCOCCC1=CC=C(C=C1)N)C(C)C", + "cid": 33204, + "name": "Compound_33204", + "mw": 264.41 + }, + { + "smiles": "CCN(CC)CCOC(C)CC1=CC=C(C=C1)N", + "cid": 33205, + "name": "Compound_33205", + "mw": 250.39 + }, + { + "smiles": "CCCC(C#C[Si](C)(C)C(Cl)Cl)O", + "cid": 33206, + "name": "Compound_33206", + "mw": 239.22 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33207, + "name": "Compound_33207", + "mw": 1309.98 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33208, + "name": "Compound_33208", + "mw": 1324.0 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33209, + "name": "Compound_33209", + "mw": 1338.03 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33210, + "name": "Compound_33210", + "mw": 1281.92 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33211, 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"CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", + "cid": 33217, + "name": "Compound_33217", + "mw": 1324.0 + }, + { + "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", + "cid": 33218, + "name": "Compound_33218", + "mw": 1309.98 + }, + { + "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", + "cid": 33219, + "name": "Compound_33219", + "mw": 1384.06 + }, + { + "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", + "cid": 33220, + "name": "Compound_33220", + "mw": 1352.06 + }, + { + "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", + "cid": 33221, + "name": "Compound_33221", + "mw": 1366.08 + }, + { + "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", + "cid": 33222, + "name": "Compound_33222", + "mw": 1380.11 + }, + { + "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", + "cid": 33223, + "name": "Compound_33223", + "mw": 1394.14 + }, + { + "smiles": "CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I", + "cid": 33224, + "name": "Compound_33224", + "mw": 1338.03 + }, + { + "smiles": "CN1CCC=C(C1)C2=CC3=CC=CC=C3N2CC4=CC=CC=C4", + "cid": 33225, + "name": "Compound_33225", + "mw": 302.42 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)Cl", + "cid": 33226, + "name": "Compound_33226", + "mw": 236.7 + }, + { + "smiles": "CCC(C)C(CCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 33227, + "name": "Compound_33227", + "mw": 269.43 + }, + { + "smiles": "C[NH+](C)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 33228, + "name": "Compound_33228", + "mw": 249.79 + }, + { + "smiles": "CN(C)CCCC1=CC=CC2=CC=CC=C21", + "cid": 33229, + "name": "Compound_33229", + "mw": 213.32 + }, + { + "smiles": "CCN(CC)CCC(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 33230, + "name": "Compound_33230", + "mw": 283.46 + }, + { + "smiles": "CCC(CCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 33231, + "name": "Compound_33231", + "mw": 241.38 + }, + { + "smiles": "CN(C)CCC(CCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 33232, + "name": "Compound_33232", + "mw": 284.45 + }, + { + "smiles": "CC(CCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 33233, + "name": "Compound_33233", + "mw": 227.35 + }, + { + "smiles": "CC[NH+](C)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 33234, + "name": "Compound_33234", + "mw": 263.81 + }, + { + "smiles": "CCN(C)CCCC1=CC=CC2=CC=CC=C21", + "cid": 33235, + "name": "Compound_33235", + "mw": 227.35 + }, + { + "smiles": "CC[NH+](CC)CCCC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 33236, + "name": "Compound_33236", + "mw": 277.84 + }, + { + "smiles": "CCN(CC)CCCC1=CC=CC2=CC=CC=C21", + "cid": 33237, + "name": "Compound_33237", + "mw": 241.38 + }, + { + "smiles": "C(C(F)(Cl)Cl)F", + "cid": 33239, 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"C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Cl", + "cid": 33248, + "name": "Compound_33248", + "mw": 275.69 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)Br)Br)Cl", + "cid": 33249, + "name": "Compound_33249", + "mw": 388.49 + }, + { + "smiles": "CCN(CCC[NH+](C)C)C#N.[Cl-]", + "cid": 33250, + "name": "Compound_33250", + "mw": 191.71 + }, + { + "smiles": "CCN(CCCN(C)C)C#N", + "cid": 33251, + "name": "Compound_33251", + "mw": 155.25 + }, + { + "smiles": "CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)CO)O", + "cid": 33252, + "name": "Compound_33252", + "mw": 330.47 + }, + { + "smiles": "CCN(CC)C1=CC(=C(C=C1)N=O)O.Cl", + "cid": 33253, + "name": "Compound_33253", + "mw": 230.7 + }, + { + "smiles": "CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.Cl.Cl", + "cid": 33254, + "name": "Compound_33254", + "mw": 371.31 + }, + { + "smiles": "CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O", + "cid": 33255, + "name": "Compound_33255", + "mw": 454.52 + }, + { + "smiles": "CCOP(=O)(C(=O)N)[O-].[NH4+]", + "cid": 33256, + "name": "Compound_33256", + "mw": 170.1 + }, + { + "smiles": "CCOP(=O)(C(=O)N)O", + "cid": 33257, + "name": "Compound_33257", + "mw": 153.07 + }, + { + "smiles": "CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]", + "cid": 33258, + "name": "Compound_33258", + "mw": 496.43 + }, + { + "smiles": "CC1=CC(=C(C=C1S(=O)(=O)O)OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 33259, + "name": "Compound_33259", + "mw": 452.47 + }, + { + "smiles": "C1CCC(CC1)OCCOCCO", + "cid": 33260, + "name": "Compound_33260", + "mw": 188.27 + }, + { + "smiles": "CCCCCCCOCCOCCO", + "cid": 33261, + "name": "Compound_33261", + "mw": 204.31 + }, + { + "smiles": "CN(C)C=NC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 33262, + "name": "Compound_33262", + "mw": 277.24 + }, + { + "smiles": "CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC", + "cid": 33263, + "name": "Compound_33263", + "mw": 351.49 + }, + { + "smiles": "CSC(=S)SC(Cl)(Cl)Cl", + "cid": 33264, + "name": "Compound_33264", + "mw": 241.62 + }, + { + "smiles": "CC[C@@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O", + "cid": 33266, + "name": "Compound_33266", + "mw": 590.8 + }, + { + "smiles": "C=O.C1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 33268, + "name": "Compound_33268", + "mw": 200.24 + }, + { + "smiles": "CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.[Mg+2]", + "cid": 33269, + "name": "Compound_33269", + "mw": 466.77 + }, + { + "smiles": "CC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC", + "cid": 33270, + "name": "Compound_33270", + "mw": 222.24 + }, + { + "smiles": "CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C", + "cid": 33271, + "name": "Compound_33271", + "mw": 213.24 + }, + { + "smiles": "CC1=CC=C(C=C1)[Hg]I", + "cid": 33272, + "name": "Compound_33272", + "mw": 418.63 + }, + { + "smiles": "C1CN=C(N1)CCC2=CC=CC=C2", + "cid": 33273, + "name": "Compound_33273", + "mw": 174.25 + }, + { + "smiles": "C1=C(C(=O)OC1=CC=CCO)C=CCO", + "cid": 33275, + "name": "Compound_33275", + "mw": 208.21 + }, + { + "smiles": "C1=CC(=CC=C1C=NNC2=NN=CN2N)N(CCCl)CCCl", + "cid": 33277, + "name": "Compound_33277", + "mw": 342.23 + }, + { + "smiles": "CN(CC[N+](C)(C)CCC1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Br-]", + "cid": 33278, + "name": "Compound_33278", + "mw": 503.51 + }, + { + "smiles": "CN(CC[N+](C)(C)C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", + "cid": 33280, + "name": "Compound_33280", + "mw": 413.38 + }, + { + "smiles": "CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", + "cid": 33282, + "name": "Compound_33282", + "mw": 441.44 + }, + { + "smiles": "CC[N+](C)(CC)CCNC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.[Br-]", + "cid": 33284, + "name": "Compound_33284", + "mw": 427.41 + }, + { + "smiles": "C[N+](C)(CC=C)CC=C.[Cl-]", + "cid": 33286, + "name": "Compound_33286", + "mw": 161.68 + }, + { + "smiles": "CCN(CC)CCOCCC1=C(C=CC(=C1)N)Cl", + "cid": 33288, + "name": 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"C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCOCCCOCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", + "cid": 33305, + "name": "Compound_33305", + "mw": 1408.08 + }, + { + "smiles": "CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C", + "cid": 33306, + "name": "Compound_33306", + "mw": 286.28 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[I-]", + "cid": 33307, + "name": "Compound_33307", + "mw": 554.47 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", + "cid": 33309, + "name": "Compound_33309", + "mw": 302.36 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3.[Cl-]", + "cid": 33310, + "name": "Compound_33310", + "mw": 333.93 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3", + "cid": 33311, + "name": "Compound_33311", + "mw": 297.47 + }, + { + "smiles": "C[NH2+]CCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3.[Cl-]", + "cid": 33312, + "name": "Compound_33312", + "mw": 319.9 + }, + { + "smiles": "CNCCCC1(C2=CC=CC=C2CS1)C3=CC=CC=C3", + "cid": 33313, + "name": "Compound_33313", + "mw": 283.44 + }, + { + "smiles": "CC1C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 33314, + "name": "Compound_33314", + "mw": 347.95 + }, + { + "smiles": "CC1C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3", + "cid": 33315, + "name": "Compound_33315", + "mw": 311.49 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C3=CC=CC=C3)C.[Cl-]", + "cid": 33316, + "name": "Compound_33316", + "mw": 361.98 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3)C", + "cid": 33317, + "name": "Compound_33317", + "mw": 325.52 + }, + { + "smiles": "CC1C2=CC=CC=C2C(S1)(CCC[NH2+]C)C3=CC=CC=C3.[Cl-]", + "cid": 33318, + "name": "Compound_33318", + "mw": 333.93 + }, + { + "smiles": "CC1C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3", + "cid": 33319, + "name": "Compound_33319", + "mw": 297.47 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)N)C.[Cl-]", + "cid": 33320, + "name": "Compound_33320", + "mw": 328.91 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)N)C", + "cid": 33321, + "name": "Compound_33321", + "mw": 292.45 + }, + { + "smiles": "CCOC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCC[NH+](C)C.[Cl-]", + "cid": 33322, + "name": "Compound_33322", + "mw": 357.95 + }, + { + "smiles": "CCOC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C", + "cid": 33323, + "name": "Compound_33323", + "mw": 321.49 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)OC)C.[Cl-]", + "cid": 33324, + "name": "Compound_33324", + "mw": 343.92 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)OC)C", + "cid": 33325, + "name": "Compound_33325", + "mw": 307.46 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCC[NH+](C)C)C(=O)NC3=CC=CC=C3)C.[Cl-]", + "cid": 33326, + "name": "Compound_33326", + "mw": 405.01 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)NC3=CC=CC=C3)C", + "cid": 33327, + "name": "Compound_33327", + "mw": 368.55 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCC[NH+](C)C.[Cl-]", + "cid": 33328, + "name": "Compound_33328", + "mw": 327.92 + }, + { + "smiles": "CC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C", + "cid": 33329, + "name": "Compound_33329", + "mw": 291.46 + }, + { + "smiles": "CC[NH+](CC)CCCC1(C2=CC=CC=C2C(S1)(C)C)C3=CC=CC=C3.[Cl-]", + "cid": 33330, + "name": "Compound_33330", + "mw": 390.04 + }, + { + "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2C(S1)(C)C)C3=CC=CC=C3", + "cid": 33331, + "name": "Compound_33331", + "mw": 353.58 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)Cl)Cl", + "cid": 33332, + "name": "Compound_33332", + "mw": 333.31 + }, + { + "smiles": "CCCC(C)(C)C(=O)C", + "cid": 33333, + "name": "Compound_33333", + "mw": 128.21 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3", + "cid": 33334, + "name": "Compound_33334", + "mw": 299.36 + }, + { + "smiles": "C1C(O1)COC2=CC=CO2", + "cid": 33335, + "name": "Compound_33335", + "mw": 140.14 + }, + { + "smiles": "CC=CC1=C(C(=C(C2=CC=CC=C21)C)C)C", + "cid": 33336, + "name": "Compound_33336", + "mw": 210.32 + }, + { + "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CC[NH+]2C1[C@H](CC2)O)O.[Cl-]", + "cid": 33337, + "name": "Compound_33337", + "mw": 335.83 + }, + { + "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1[C@H](CC2)O)O", + "cid": 33338, + "name": "Compound_33338", + "mw": 299.37 + }, + { + "smiles": "CC1=C(SC=C1)C=CC2=NCCCN2C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 33339, + "name": "Compound_33339", + "mw": 370.43 + }, + { + "smiles": "CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC", + "cid": 33341, + "name": "Compound_33341", + "mw": 216.28 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCC[NH+](C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", + "cid": 33342, + "name": "Compound_33342", + "mw": 471.5 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Co+2]", + "cid": 33343, + "name": "Compound_33343", + "mw": 1116.59 + }, + { + "smiles": "CN1C(=O)C=C(S1)Cl", + "cid": 33344, + "name": "Compound_33344", + "mw": 149.6 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", + "cid": 33346, + "name": "Compound_33346", + "mw": 313.31 + }, + { + "smiles": "CC1=CC=C(C=C1)CN[NH3+].[Cl-]", + "cid": 33347, + "name": "Compound_33347", + "mw": 172.66 + }, + { + "smiles": "CC1=CC=C(C=C1)CNN", + "cid": 33348, + "name": "Compound_33348", + "mw": 136.2 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2CO", + "cid": 33349, + "name": "Compound_33349", + "mw": 285.39 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC([C@H]7C8=CC(=O)OC8)OC(=O)CC(C)C)O)C)C)C)C)O)O", + "cid": 33350, + "name": "Compound_33350", + "mw": 865.07 + }, + { + "smiles": "CCCNCC(=O)NC(C)(C)C1=CC=C(C=C1)C", + "cid": 33351, + "name": "Compound_33351", + "mw": 248.37 + }, + { + "smiles": "CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC", + "cid": 33352, + "name": "Compound_33352", + "mw": 576.69 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C(F)(F)F", + "cid": 33353, + "name": "Compound_33353", + "mw": 453.41 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CF", + "cid": 33354, + "name": "Compound_33354", + "mw": 417.43 + }, + { + "smiles": "C[N+](C)(C)CCN(C1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Br-]", + "cid": 33355, + "name": "Compound_33355", + "mw": 475.45 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33357, + "name": "Compound_33357", + "mw": 1356.0 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1Br)Br)Br", + "cid": 33358, + "name": "Compound_33358", + "mw": 416.89 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.[I-]", + "cid": 33359, + "name": "Compound_33359", + "mw": 426.37 + }, + { + "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", + "cid": 33360, + "name": 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"CCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", + "cid": 33369, + "name": "Compound_33369", + "mw": 265.31 + }, + { + "smiles": "CC1=C(C=CC(=C1)C=CC(=O)NO)OC", + "cid": 33370, + "name": "Compound_33370", + "mw": 207.23 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C=CC(=O)NO)C", + "cid": 33371, + "name": "Compound_33371", + "mw": 221.26 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)C=CC(=O)NO)C", + "cid": 33372, + "name": "Compound_33372", + "mw": 235.28 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)C", + "cid": 33373, + "name": "Compound_33373", + "mw": 249.31 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)F", + "cid": 33374, + "name": "Compound_33374", + "mw": 253.27 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C=C(C)C(=O)NO", + "cid": 33375, + "name": "Compound_33375", + "mw": 263.34 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)C=CC(=O)NO)OC", + "cid": 33376, + "name": "Compound_33376", + "mw": 265.31 + }, + { + "smiles": "CCCCCCCCCCNO", + "cid": 33377, + "name": "Compound_33377", + "mw": 173.3 + }, + { 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"CCCCNC1=NC(=NC(=N1)CCC)NCCCC", + "cid": 33412, + "name": "Compound_33412", + "mw": 265.4 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", + "cid": 33413, + "name": "Compound_33413", + "mw": 265.41 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)NC)NC", + "cid": 33414, + "name": "Compound_33414", + "mw": 181.24 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(C)C)NCC", + "cid": 33415, + "name": "Compound_33415", + "mw": 209.3 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 33416, + "name": "Compound_33416", + "mw": 237.35 + }, + { + "smiles": "CC(C)CNC1=NC(=NC(=N1)C(C)C)NCC(C)C", + "cid": 33417, + "name": "Compound_33417", + "mw": 265.41 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)NCC)NCC", + "cid": 33418, + "name": "Compound_33418", + "mw": 223.32 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 33419, + "name": "Compound_33419", + "mw": 251.38 + }, + { + "smiles": "CC(C)CC1=NC(=NC(=N1)NC)NC", + "cid": 33420, + "name": "Compound_33420", + "mw": 195.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CC(C)C)NCC", + "cid": 33421, + "name": "Compound_33421", + "mw": 223.32 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)CC(C)C)NCCC", + "cid": 33422, + "name": "Compound_33422", + "mw": 251.38 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)CC(C)C)NCCCC", + "cid": 33423, + "name": "Compound_33423", + "mw": 279.43 + }, + { + "smiles": "CC(C)CC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", + "cid": 33424, + "name": "Compound_33424", + "mw": 279.43 + }, + { + "smiles": "CCC(C)C1=NC(=NC(=N1)NCC)NCC", + "cid": 33425, + "name": "Compound_33425", + "mw": 223.32 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(C)CC)NCCC", + "cid": 33426, + "name": "Compound_33426", + "mw": 251.38 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NC)NC", + "cid": 33427, + "name": "Compound_33427", + "mw": 209.3 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NCC)NCC", + "cid": 33428, + "name": "Compound_33428", + "mw": 237.35 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NCCC)NCCC", + "cid": 33429, + "name": "Compound_33429", + "mw": 265.4 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NCCCC)NCCCC", + "cid": 33430, + "name": "Compound_33430", + "mw": 293.46 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)NCC(C)C)NCC(C)C", + "cid": 33431, + "name": "Compound_33431", + "mw": 293.46 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NCC)NCC", + "cid": 33432, + "name": "Compound_33432", + "mw": 293.46 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NCC)NCC", + "cid": 33433, + "name": "Compound_33433", + "mw": 405.68 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Br)(Br)Br)NC", + "cid": 33434, + "name": "Compound_33434", + "mw": 389.88 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CCCl)NCC", + "cid": 33435, + "name": "Compound_33435", + "mw": 229.71 + }, + { + "smiles": "CC(C)NCl", + "cid": 33436, + "name": "Compound_33436", + "mw": 93.56 + }, + { + "smiles": "C1=CC=C(C(=C1)Br)Br.C1=CC(=CC(=C1)Br)Br.C1=CC(=CC=C1Br)Br", + "cid": 33438, + "name": "Compound_33438", + "mw": 707.72 + }, + { + "smiles": "CCC1CO1.CC1C(O1)C", + "cid": 33439, + "name": "Compound_33439", + "mw": 144.21 + }, + { + "smiles": "C(C(=O)[O-])O.C(C(=O)[O-])O.[Ca+2]", + "cid": 33440, + "name": "Compound_33440", + "mw": 190.16 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)[N+](=O)[O-]", + "cid": 33441, + "name": "Compound_33441", + "mw": 329.4 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)OCC)C2=CC=C(C=C2)OCC)[N+](=O)[O-]", + "cid": 33442, + "name": "Compound_33442", + "mw": 343.42 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)OC", + "cid": 33443, + "name": "Compound_33443", + "mw": 225.3 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 33444, + "name": "Compound_33444", + "mw": 209.3 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(C)C", + "cid": 33445, + "name": "Compound_33445", + "mw": 312.63 + }, + { + "smiles": "CCCCCCCCCCCCCCC=CC", + "cid": 33448, + "name": "Compound_33448", + "mw": 238.46 + }, + { + "smiles": "CCCCCCCCCCCCCC=CCC", + "cid": 33449, + "name": "Compound_33449", + "mw": 238.46 + }, + { + "smiles": "CC(C)CCC(=C)C", + "cid": 33451, + "name": "Compound_33451", + "mw": 112.22 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC(=C(C=C3)Cl)Cl)OC)OC", + "cid": 33453, + "name": "Compound_33453", + "mw": 464.35 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC.C(=CC(=O)[O-])C(=O)O", + "cid": 33454, + "name": "Compound_33454", + "mw": 541.55 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC", + "cid": 33455, + "name": "Compound_33455", + "mw": 425.48 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)F)OC)OC", + "cid": 33457, + "name": "Compound_33457", + "mw": 413.45 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(=O)C=CC4=CC=CC=C4", + "cid": 33459, + "name": "Compound_33459", + "mw": 421.49 + }, + { + "smiles": "C1=CC2=C(C=C1O)SC(=N2)N", + "cid": 33462, + "name": "Compound_33462", + "mw": 166.2 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCl", + "cid": 33463, + "name": "Compound_33463", + "mw": 433.89 + }, + { + "smiles": "CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I", + "cid": 33464, + "name": "Compound_33464", + "mw": 1295.95 + }, + { + "smiles": "COC(=O)C1CCC[NH+]=C(N1)N.[Cl-]", + "cid": 33465, + "name": "Compound_33465", + "mw": 207.66 + }, + { + "smiles": "COC(=O)C1CCCN=C(N1)N", + "cid": 33466, + "name": "Compound_33466", + "mw": 171.2 + }, + { + "smiles": "CN(C)CCOCCC1=CC=CC=C1", + "cid": 33467, + "name": "Compound_33467", + "mw": 193.29 + }, + { + "smiles": "CSC1=NC=NC=N1", + "cid": 33470, + "name": "Compound_33470", + "mw": 127.17 + }, + { + "smiles": "C1CNCC2=CC3=CC=CC=C3N2C1", + "cid": 33471, + "name": "Compound_33471", + "mw": 186.26 + }, + { + "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2", + "cid": 33472, + "name": "Compound_33472", + "mw": 264.32 + }, + { + "smiles": "C1=CC(=CC=C1N)OC2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 33473, + "name": "Compound_33473", + "mw": 288.56 + }, + { + "smiles": "CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3", + "cid": 33474, + "name": "Compound_33474", + "mw": 268.32 + }, + { + "smiles": "CCCCOCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 33476, + "name": "Compound_33476", + "mw": 370.88 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C.Cl", + "cid": 33477, + "name": "Compound_33477", + "mw": 500.02 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C", + "cid": 33478, + "name": "Compound_33478", + "mw": 463.56 + }, + { + "smiles": "CCCCCC1=CC=C(C=C1)C(=O)O", + "cid": 33479, + "name": "Compound_33479", + "mw": 192.26 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCC(C)O)NCC(C)O", + "cid": 33480, + "name": "Compound_33480", + "mw": 241.3 + }, + { + "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC(C)C", + "cid": 33481, + "name": "Compound_33481", + "mw": 340.69 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 33482, + "name": "Compound_33482", + "mw": 433.73 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C=CC(=O)NO", + "cid": 33483, + "name": "Compound_33483", + "mw": 207.23 + }, + { + "smiles": "CCCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OC", + "cid": 33484, + "name": "Compound_33484", + "mw": 279.34 + }, + { + "smiles": "CCCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC", + "cid": 33485, + "name": "Compound_33485", + "mw": 293.36 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=C(C)C(=O)NO)OC", + "cid": 33486, + "name": "Compound_33486", + "mw": 279.34 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C=C(C)C(=O)NO)OCC", + "cid": 33487, + "name": "Compound_33487", + "mw": 293.36 + }, + { + "smiles": "C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S", + "cid": 33488, + "name": "Compound_33488", + "mw": 271.3 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCCCC", + "cid": 33490, + "name": "Compound_33490", + "mw": 467.61 + }, + { + "smiles": "C[NH+](C)C1CSS(=O)C1.C(=O)(C(=O)[O-])O", + "cid": 33491, + "name": "Compound_33491", + "mw": 255.32 + }, + { + "smiles": "CN(C)C1CSS(=O)C1", + "cid": 33492, + "name": "Compound_33492", + "mw": 165.28 + }, + { + "smiles": "CC(=NNC(=O)C1=CC=CC=C1)C(=O)O", + "cid": 33493, + "name": "Compound_33493", + "mw": 206.2 + }, + { + "smiles": "C1=CC=C(C=C1)CC2(C(=O)NC(=O)NC2=O)CC3=CC=CC=C3", + "cid": 33496, + "name": "Compound_33496", + "mw": 308.34 + }, + { + "smiles": "CC1=CC(=C(C(=C1)[N+](=O)[O-])N(CCCl)CCCl)[N+](=O)[O-]", + "cid": 33497, + "name": "Compound_33497", + "mw": 322.15 + }, + { + "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O", + "cid": 33498, + "name": "Compound_33498", + "mw": 214.25 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 33499, + "name": "Compound_33499", + "mw": 644.17 + }, + { + "smiles": "CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 33500, 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"mw": 203.26 + }, + { + "smiles": "C1=COC(=C1)C(=O)O.C1=COC=C1C(=O)O", + "cid": 33513, + "name": "Compound_33513", + "mw": 224.17 + }, + { + "smiles": "CCCCC=CCC1=CC=CC=C1", + "cid": 33514, + "name": "Compound_33514", + "mw": 174.29 + }, + { + "smiles": "C1=CN=C(C=C1Cl)Cl", + "cid": 33515, + "name": "Compound_33515", + "mw": 147.99 + }, + { + "smiles": "C#CCN(CC#C)N=O", + "cid": 33516, + "name": "Compound_33516", + "mw": 122.13 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O", + "cid": 33517, + "name": "Compound_33517", + "mw": 327.77 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O", + "cid": 33518, + "name": "Compound_33518", + "mw": 348.32 + }, + { + "smiles": "CC([N+](=O)[O-])(Cl)Br", + "cid": 33519, + "name": "Compound_33519", + "mw": 188.41 + }, + { + "smiles": "C1=CC=NC(=C1)N[N+](=O)[O-]", + "cid": 33520, + "name": "Compound_33520", + "mw": 139.11 + }, + { + "smiles": "CN(C)C=NC1=CN=CC=C1", + "cid": 33521, + "name": "Compound_33521", + "mw": 149.2 + }, + { + "smiles": "C1CCC[NH+](CC1)CCCl.[Cl-]", + "cid": 33522, + "name": "Compound_33522", + "mw": 198.14 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2COS(=O)(=O)O", + "cid": 33524, + "name": "Compound_33524", + "mw": 238.26 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C2=CC=CC=C2OC1=O", + "cid": 33525, + "name": "Compound_33525", + "mw": 262.31 + }, + { + "smiles": "C(CC(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 33526, + "name": "Compound_33526", + "mw": 264.79 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)(F)(F)F.C(C(F)(Cl)Cl)(F)(F)Cl", + "cid": 33527, + "name": "Compound_33527", + "mw": 374.75 + }, + { + "smiles": "CCCCCCCCN1C(=O)C=CS1", + "cid": 33528, + "name": "Compound_33528", + "mw": 213.35 + }, + { + "smiles": "CC1(CCCC(=CC=O)C1)C", + "cid": 33529, + "name": "Compound_33529", + "mw": 152.24 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)CCOS(=O)(=O)O", + "cid": 33531, + "name": "Compound_33531", + "mw": 421.64 + }, + { + "smiles": "CCC=CCC=CCC=CCCCCCCCC=O", + "cid": 33532, + "name": "Compound_33532", + "mw": 262.44 + }, + { + "smiles": "CCCCCCOP(=S)(OCCCCCC)[S-].[Na+]", + "cid": 33533, + "name": "Compound_33533", + "mw": 320.44 + }, + { + "smiles": "C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O", + "cid": 33534, + "name": "Compound_33534", + "mw": 322.4 + }, + { + "smiles": "C1CSCCN1N=O", + "cid": 33535, + "name": "Compound_33535", + "mw": 132.19 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)OC(=O)C", + "cid": 33536, + "name": "Compound_33536", + "mw": 293.32 + }, + { + "smiles": "C[C@@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O", + "cid": 33537, + "name": "Compound_33537", + "mw": 188.18 + }, + { + "smiles": "CCCCCCCC#CCCCCCCCCC(=O)OC", + "cid": 33538, + "name": "Compound_33538", + "mw": 294.48 + }, + { + "smiles": "C[C@]12CCC3[C@@]45CC[C@@H](C[C@]4(CCC3(C1CC[C@@H]2C6=CC(=O)OC6)OC5O)O)O", + "cid": 33539, + "name": "Compound_33539", + "mw": 404.5 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C", + "cid": 33540, + "name": "Compound_33540", + "mw": 312.84 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg+])O)C(=O)O.[OH-]", + "cid": 33541, + "name": "Compound_33541", + "mw": 469.84 + }, + { + "smiles": "C(COC(=O)C=CC(=O)O)O", + "cid": 33543, + "name": "Compound_33543", + "mw": 160.12 + }, + { + "smiles": "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O.O", + "cid": 33544, + "name": "Compound_33544", + "mw": 565.73 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCOS(=O)(=O)O", + "cid": 33547, + "name": "Compound_33547", + "mw": 421.64 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=CC(CC[C@]35CO)O", + "cid": 33548, + "name": "Compound_33548", + "mw": 400.52 + }, + { + "smiles": "COC1=CC=CC2=C1C(=CN2)CC[NH3+].[Cl-]", + "cid": 33549, + "name": "Compound_33549", + "mw": 226.71 + }, + { + "smiles": "C1CCN(CC1)C2=C(C=C(C=C2)CC(=O)O)Cl", + "cid": 33550, + "name": "Compound_33550", + "mw": 253.73 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C", + "cid": 33551, + "name": "Compound_33551", + "mw": 218.3 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C", + "cid": 33552, + "name": "Compound_33552", + "mw": 309.45 + }, + { + "smiles": "CC(C(OP(=O)(OCCC(Cl)Cl)OCC(CCl)Cl)Cl)Cl", + "cid": 33553, + "name": "Compound_33553", + "mw": 430.91 + }, + { + "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O", + "cid": 33555, + "name": "Compound_33555", + "mw": 355.43 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@@H](CC[C@]35CO)O", + "cid": 33556, + "name": "Compound_33556", + "mw": 400.52 + }, + { + "smiles": "CNC1=CC=C(C=C1)CC2=CC=C(C=C2)N", + "cid": 33559, + "name": "Compound_33559", + "mw": 212.3 + }, + { + "smiles": "C1CCN(CC1)CCC2=CNC3=CC=CC=C32", + "cid": 33560, + "name": "Compound_33560", + "mw": 228.34 + }, + { + "smiles": "CCN(CC)CCC1=C(NC2=CC=CC=C21)C", + "cid": 33561, + "name": "Compound_33561", + "mw": 230.36 + }, + { + "smiles": "C1CC2CCC1C2(Br)Br", + "cid": 33562, + "name": "Compound_33562", + "mw": 253.96 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)C(=O)OC.COC(=O)C1=CC(=CC=C1)C(=O)OC.COC(=O)C1=CC=CC=C1C(=O)OC", + "cid": 33563, + "name": "Compound_33563", + "mw": 582.56 + }, + { + "smiles": "C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O", + "cid": 33565, + "name": "Compound_33565", + "mw": 434.97 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)Cl)Cl", + "cid": 33570, + "name": "Compound_33570", + "mw": 208.05 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)Cl)Cl", + "cid": 33571, + "name": "Compound_33571", + "mw": 206.03 + }, + { + "smiles": "C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O", + "cid": 33572, + "name": "Compound_33572", + "mw": 287.36 + }, + { + "smiles": "CCCCCCC(C)Cl.CCCCCC(CC)Cl.CCCCC(CCC)Cl", + "cid": 33573, + "name": "Compound_33573", + "mw": 446.03 + }, + { + "smiles": "CCCCC(CCC)Cl", + "cid": 33574, + "name": "Compound_33574", + "mw": 148.68 + }, + { + "smiles": "CCCCCC(CC)Cl", + "cid": 33575, + "name": "Compound_33575", + "mw": 148.68 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N", + "cid": 33576, + "name": "Compound_33576", + "mw": 559.32 + }, + { + "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.[I-].[I-]", + "cid": 33577, + "name": "Compound_33577", + "mw": 784.6 + }, + { + "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.[I-].[I-]", + "cid": 33579, + "name": "Compound_33579", + "mw": 752.69 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N(C(=O)C3=CC=CC=C3)O", + "cid": 33581, + "name": "Compound_33581", + "mw": 289.33 + }, + { + "smiles": "C1C2=C(CON1CCC3=CC=[NH+]C=C3)C=CC(=C2)Cl.[Cl-]", + "cid": 33582, + "name": "Compound_33582", + "mw": 311.21 + }, + { + "smiles": "C1C2=C(CON1CCC3=CC=NC=C3)C=CC(=C2)Cl", + "cid": 33583, + "name": "Compound_33583", + "mw": 274.75 + }, + { + "smiles": "CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F", + "cid": 33584, 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"cid": 33602, + "name": "Compound_33602", + "mw": 424.5 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)N", + "cid": 33603, + "name": "Compound_33603", + "mw": 212.25 + }, + { + "smiles": "CCCCCCCCCC=CCCCCCCC(=O)O", + "cid": 33604, + "name": "Compound_33604", + "mw": 282.47 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O", + "cid": 33605, + "name": "Compound_33605", + "mw": 331.2 + }, + { + "smiles": "CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C", + "cid": 33606, + "name": "Compound_33606", + "mw": 168.24 + }, + { + "smiles": "CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C", + "cid": 33607, + "name": "Compound_33607", + "mw": 168.24 + }, + { + "smiles": "C1CCN(CC1)SC2=NC3=CC=CC=C3S2", + "cid": 33608, + "name": "Compound_33608", + "mw": 250.39 + }, + { + "smiles": "CC1(SCCS1)C(C)(C)C", + "cid": 33610, + "name": "Compound_33610", + "mw": 176.35 + }, + { + "smiles": "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl.Cl", + "cid": 33611, + "name": "Compound_33611", + "mw": 455.43 + }, + { + "smiles": "COC(=O)C1=C2C(=NC3=C(N2)C(=O)C=C(C3=CO)O)C(=O)C=C1", + "cid": 33612, + "name": "Compound_33612", + "mw": 314.25 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C", + "cid": 33613, + "name": "Compound_33613", + "mw": 365.41 + }, + { + "smiles": "C[C@@H]1[C@@H](C2=C(O1)C(=CC=C2)[N+](C)(C)C)O.[I-]", + "cid": 33616, + "name": "Compound_33616", + "mw": 335.18 + }, + { + "smiles": "CCNCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 33618, + "name": "Compound_33618", + "mw": 243.82 + }, + { + "smiles": "CCNCCC12CC3CC(C1)CC(C3)C2", + "cid": 33619, + "name": "Compound_33619", + "mw": 207.36 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(CCCN1C(CCC1C)C)CCCN2C(CCC2C)C.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.[Br-]", + "cid": 33622, + "name": "Compound_33622", + "mw": 915.06 + }, + { + "smiles": "CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O", + "cid": 33624, + "name": "Compound_33624", + "mw": 316.43 + }, + { + "smiles": "C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43", + "cid": 33625, + "name": "Compound_33625", + "mw": 347.46 + }, + { + "smiles": "C1=C(C2=C(C(=N)C=C(C2=O)Br)C(=C1Br)O)N", + "cid": 33626, + "name": "Compound_33626", + "mw": 345.98 + }, + { + "smiles": "CC1(O[C@@H]2C[C@H]3C4C[C@@H](C5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CCl)C)Cl)Cl)C)F)C", + "cid": 33627, + "name": "Compound_33627", + "mw": 505.84 + }, + { + "smiles": "CCCCC#C.CCCC#CC.CCC#CCC", + "cid": 33628, + "name": "Compound_33628", + "mw": 246.44 + }, + { + "smiles": "CCCC#CC", + "cid": 33629, + "name": "Compound_33629", + "mw": 82.15 + }, + { + "smiles": "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 33630, + "name": "Compound_33630", + "mw": 523.97 + }, + { + "smiles": "C1CCC(CC1)NCCC(=O)O", + "cid": 33631, + "name": "Compound_33631", + "mw": 171.24 + }, + { + "smiles": "C1COC(=N1)NC2=CC3=C(C=C2)OCO3", + "cid": 33632, + "name": "Compound_33632", + "mw": 206.2 + }, + { + "smiles": "C1COC(=N1)NC2=C3C(=CC=C2)OCO3", + "cid": 33633, + "name": "Compound_33633", + "mw": 206.2 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 33634, + "name": "Compound_33634", + "mw": 1243.87 + }, + { + "smiles": "CC(C)CCCCCC(=O)O", + "cid": 33635, + "name": "Compound_33635", + "mw": 158.24 + }, + { + "smiles": "CC1=CC=C(C=C1)OC.CC1=CC(=CC=C1)OC.CC1=CC=CC=C1OC", + "cid": 33636, + "name": "Compound_33636", + "mw": 366.5 + }, + { + "smiles": "CC1=CC=CC=C1OC", + "cid": 33637, + "name": "Compound_33637", + "mw": 122.17 + }, + { + "smiles": "C(CCC[NH2+]CCCl)CC[NH2+]CCCl.[Cl-].[Cl-]", + "cid": 33638, + "name": "Compound_33638", + "mw": 314.13 + }, + { + "smiles": "C(CCCNCCCl)CCNCCCl", + "cid": 33639, + "name": "Compound_33639", + "mw": 241.21 + }, + { + "smiles": "CCC(C1=CC=CO1)O", + "cid": 33640, + "name": "Compound_33640", + "mw": 126.15 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@@H]2CO)OC)N4)N", + "cid": 33641, + "name": "Compound_33641", + "mw": 291.31 + }, + { + "smiles": "CCCI.CC(C)I", + "cid": 33642, + "name": "Compound_33642", + "mw": 339.99 + }, + { + "smiles": "CCCI", + "cid": 33643, + "name": "Compound_33643", + "mw": 169.99 + }, + { + "smiles": "CC(S)S.C(CS)S", + "cid": 33644, + "name": "Compound_33644", + "mw": 188.41 + }, + { + "smiles": "CC(S)S", + "cid": 33645, + "name": "Compound_33645", + "mw": 94.2 + }, + { + "smiles": "CN(CCO)N=O", + "cid": 33646, + "name": "Compound_33646", + "mw": 104.11 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O", + "cid": 33647, + "name": "Compound_33647", + "mw": 534.65 + }, + { + "smiles": "C([C@H](C(=O)O)N)[Se][Se]C[C@H](C(=O)O)N", + "cid": 33648, + "name": "Compound_33648", + "mw": 334.09 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C", + "cid": 33649, + "name": "Compound_33649", + "mw": 366.48 + }, + { + "smiles": "CCCCCCCCCCCC=CC", + "cid": 33650, + "name": "Compound_33650", + "mw": 196.38 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)NC(=O)CI", + "cid": 33652, + "name": "Compound_33652", + "mw": 321.11 + }, + { + "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)C3(CC3)C(=O)O)Cl", + "cid": 33653, + "name": "Compound_33653", + "mw": 278.78 + }, + { + "smiles": "CC(C)CC1=C(C=C(C=C1)C2(CC2)C(=O)O)Cl", + "cid": 33654, + "name": "Compound_33654", + "mw": 252.74 + }, + { + "smiles": "CN(C)CCO.C1CCC(CC1)C2=C(C=C(C=C2)C3(CC3)C(=O)O)Cl", + "cid": 33655, + "name": "Compound_33655", + "mw": 367.92 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O", + "cid": 33656, + "name": "Compound_33656", + "mw": 635.42 + }, + { + "smiles": "CCC1=CC(=C(C=C1)CC)O.CCC1=C(C(=CC=C1)O)CC.CCC1=CC(=CC(=C1)O)CC", + "cid": 33657, + "name": "Compound_33657", + "mw": 450.66 + }, + { + "smiles": "CCC1=CC(=C(C=C1)CC)O", + "cid": 33658, + "name": "Compound_33658", + "mw": 150.22 + }, + { + "smiles": "CCC1=C(C(=CC=C1)O)CC", + "cid": 33659, + "name": "Compound_33659", + "mw": 150.22 + }, + { + "smiles": "CCC1=CC(=CC(=C1)O)CC", + "cid": 33660, + "name": "Compound_33660", + "mw": 150.22 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C", + "cid": 33661, + "name": "Compound_33661", + "mw": 452.53 + }, + { + "smiles": "C(CBr)S(=O)(=O)O", + "cid": 33662, + "name": "Compound_33662", + "mw": 189.03 + }, + { + "smiles": "CCOCC[Hg].O", + "cid": 33663, + "name": "Compound_33663", + "mw": 291.72 + }, + { + "smiles": "CCOCC[Hg]", + "cid": 33664, + "name": "Compound_33664", + "mw": 273.71 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)O)O", + "cid": 33665, + "name": "Compound_33665", + "mw": 186.21 + }, + { + "smiles": "CCCCCCCC1=CC(=CC=C1)O", + "cid": 33667, + "name": "Compound_33667", + "mw": 192.3 + }, + { + "smiles": "CCCCCCCC1=CC=CC=C1O", + "cid": 33668, + "name": "Compound_33668", + "mw": 192.3 + }, + { + "smiles": "C1CC2CC3CC1CC(C2)(C3)Cl", + "cid": 33669, + "name": "Compound_33669", + "mw": 184.71 + }, + { + "smiles": "CNC(=O)N1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 33670, + "name": "Compound_33670", + "mw": 338.32 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O", + "cid": 33671, + "name": "Compound_33671", + "mw": 251.28 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C", + "cid": 33672, + "name": "Compound_33672", + "mw": 454.5 + }, + { + "smiles": "CCOC(=O)N1CCCCCC1", + "cid": 33673, + "name": "Compound_33673", + "mw": 171.24 + }, + { + "smiles": "C1NC(=O)NC(=O)N1", + "cid": 33674, + "name": "Compound_33674", + "mw": 115.09 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NO", + "cid": 33675, + "name": "Compound_33675", + "mw": 372.81 + }, + { + "smiles": "C1COP(=O)(NC1=O)N(CCCl)CCCl", + "cid": 33676, + "name": "Compound_33676", + "mw": 275.07 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 33677, + "name": "Compound_33677", + "mw": 333.09 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)CN(CCCl)CCCl", + "cid": 33678, + "name": "Compound_33678", + "mw": 296.62 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)Cl)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 33679, + "name": "Compound_33679", + "mw": 347.11 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)Cl)CN(CCCl)CCCl", + "cid": 33680, + "name": "Compound_33680", + "mw": 310.65 + }, + { + "smiles": "CC[N+](CC)(CC)C1=CC(=CC=C1)O.[Br-]", + "cid": 33681, + "name": "Compound_33681", + "mw": 274.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCC=CC", + "cid": 33684, + "name": "Compound_33684", + "mw": 252.49 + }, + { + "smiles": "CCCCCCCCCCCCC=CCCCC", + "cid": 33685, + "name": "Compound_33685", + "mw": 252.49 + }, + { + "smiles": "C1CC=CCCC=CCC=CC1", + "cid": 33686, + "name": "Compound_33686", + "mw": 162.28 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)NNS(=O)(=O)O", + "cid": 33688, + "name": "Compound_33688", + "mw": 231.28 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 33689, + "name": "Compound_33689", + "mw": 290.23 + }, + { + "smiles": "CCN(CC)CCOCC(C1=CC=CC=C1)O", + "cid": 33690, + "name": "Compound_33690", + "mw": 237.34 + }, + { + "smiles": "CCN(CC)CCCOCCC1=CC=C(C=C1)N", + "cid": 33691, + "name": "Compound_33691", + "mw": 250.39 + }, + { + "smiles": "CCN(CC)CCCOCCCC1=CC=C(C=C1)N", + "cid": 33692, + "name": "Compound_33692", + "mw": 264.41 + }, + { + "smiles": "CC[NH+](CC)CCCC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)CCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 33694, + "name": "Compound_33694", + "mw": 557.61 + }, + { + "smiles": "CCN(CC)CCCC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)CCCN(CC)CC", + "cid": 33695, + "name": "Compound_33695", + "mw": 484.68 + }, + { + "smiles": "CC1=NC2=C(N1C)CCC3=CC=CC=C3C2=CCCN(C)C", + "cid": 33696, + "name": "Compound_33696", + "mw": 295.43 + }, + { + "smiles": "CC1=NC2=C(N1)CCC3=CC=CC=C3C2=C4CCN(CC4)C", + "cid": 33698, + "name": "Compound_33698", + "mw": 293.41 + }, + { + "smiles": "CN1C2=C(C3=CC=CC=C3C=C2)C4=C1C=CC5=CC=CC=C54", + "cid": 33699, + "name": "Compound_33699", + "mw": 281.36 + }, + { + "smiles": "C(CO)[NH+](CCO)CCO.[N+](=O)([O-])[O-]", + "cid": 33700, + "name": "Compound_33700", + "mw": 212.2 + }, + { + "smiles": "CC1C(COC1O)C(=O)C", + "cid": 33701, + "name": "Compound_33701", + "mw": 144.17 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(N2)CC#N", + "cid": 33702, + "name": "Compound_33702", + "mw": 171.2 + }, + { + "smiles": "C=COC=C.C1=CC(=O)OC1=O", + "cid": 33703, + "name": "Compound_33703", + "mw": 168.15 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC(C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 33704, + "name": "Compound_33704", + "mw": 334.24 + }, + { + "smiles": "C1=CC(=C(C=C1NC2=C(C=C(C=C2)N=NC3=CC(=C(C=C3)Cl)Cl)Cl)Cl)Cl", + "cid": 33705, + "name": "Compound_33705", + "mw": 445.56 + }, + { + "smiles": "CC1=CC(=CC(=C1)CO)C", + "cid": 33706, + "name": "Compound_33706", + "mw": 136.19 + }, + { + "smiles": "CCC1=CC2=CC=CC=C2C=C1.CCC1=CC2=CC=CC=C2C=C1.CCC1=CC=CC2=CC=CC=C21", + "cid": 33709, + "name": "Compound_33709", + "mw": 468.68 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)(C)C.CC1=CC(=CC=C1)C(C)(C)C.CC1=CC=CC=C1C(C)(C)C", + "cid": 33710, + "name": "Compound_33710", + "mw": 444.75 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C)(C)C", + "cid": 33711, + "name": "Compound_33711", + "mw": 148.25 + }, + { + "smiles": "CC1=CC=CC=C1C(C)(C)C", + "cid": 33712, + "name": "Compound_33712", + "mw": 148.25 + }, + { + "smiles": "CC(COC(=O)C1=CC=CC=C1)OC(C)COC(=O)C2=CC=CC=C2", + "cid": 33713, + "name": "Compound_33713", + "mw": 342.39 + }, + { + "smiles": "C1CN1C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 33714, + "name": "Compound_33714", + "mw": 254.16 + }, + { + "smiles": "COC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", + "cid": 33715, + "name": "Compound_33715", + "mw": 274.31 + }, + { + "smiles": "CC[NH+](CC1C2CCC(C1=O)(C2(C)C)C)C3CCCCC3.[Cl-]", + "cid": 33716, + "name": "Compound_33716", + "mw": 327.94 + }, + { + "smiles": "CCN(CC1C2CCC(C1=O)(C2(C)C)C)C3CCCCC3", + "cid": 33717, + "name": "Compound_33717", + "mw": 291.48 + }, + { + "smiles": "C1COC(=N1)NC2=CC=CC=C2", + "cid": 33718, + "name": "Compound_33718", + "mw": 162.19 + }, + { + "smiles": "C1CNCCC1=O", + "cid": 33721, + "name": "Compound_33721", + "mw": 99.13 + }, + { + "smiles": "C1CC(=O)CNC1", + "cid": 33722, + "name": "Compound_33722", + "mw": 99.13 + }, + { + "smiles": "C1CC(C(C(C1Cl)(Cl)Cl)Cl)(Cl)Cl.C1C(C(C(C(C1(Cl)Cl)Cl)Cl)Cl)Cl.C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 33723, + "name": "Compound_33723", + "mw": 872.5 + }, + { + "smiles": "C1CC(C(C(C1Cl)(Cl)Cl)Cl)(Cl)Cl", + "cid": 33724, + "name": "Compound_33724", + "mw": 290.83 + }, + { + "smiles": "C1C(C(C(C(C1(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 33725, + "name": "Compound_33725", + "mw": 290.83 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2CCl)CCl", + "cid": 33726, + "name": "Compound_33726", + "mw": 225.12 + }, + { + "smiles": "CC(C1=CC=CC=C1)N=CN(C)C", + "cid": 33727, + "name": "Compound_33727", + "mw": 176.26 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCl.[Cl-]", + "cid": 33728, + "name": "Compound_33728", + "mw": 232.15 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCCl", + "cid": 33729, + "name": "Compound_33729", + "mw": 195.69 + }, + { + "smiles": "CCCCCCC#C[C@H]1CCCC1OCCCCCC(=O)O", + "cid": 33731, + "name": "Compound_33731", + "mw": 308.46 + }, + { + "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C", + "cid": 33733, + "name": "Compound_33733", + "mw": 426.68 + }, + { + "smiles": "CC(=O)N(CCC1=CC=CC=C1)C(=O)C", + "cid": 33735, + "name": "Compound_33735", + "mw": 205.26 + }, + { + "smiles": "CC1=C(C(CCC1=O)(C)C)C=CC(=O)C", + "cid": 33736, + "name": "Compound_33736", + "mw": 206.28 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3", + "cid": 33737, + "name": "Compound_33737", + "mw": 258.31 + }, + { + "smiles": "CCCCCCCCCCC(CCC)O", + "cid": 33740, + "name": "Compound_33740", + "mw": 214.39 + }, + { + "smiles": "CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O", + "cid": 33741, + "name": "Compound_33741", + "mw": 263.38 + }, + { + "smiles": "CC(C)OP(=S)(OC(C)C)[S-].[Na+]", + "cid": 33742, + "name": "Compound_33742", + "mw": 236.27 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5", + "cid": 33743, + "name": "Compound_33743", + "mw": 226.28 + }, + { + "smiles": "CCCCCCC=CC", + "cid": 33744, + "name": "Compound_33744", + "mw": 126.24 + }, + { + "smiles": "C1=CC(=CC=C1COC(CC2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Cl", + "cid": 33745, + "name": "Compound_33745", + "mw": 381.69 + }, + { + "smiles": "CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C", + "cid": 33746, + "name": "Compound_33746", + "mw": 368.82 + }, + { + "smiles": "CC1=C(C=C(O1)CC#C)COC(=O)C2C(C2(C)C)C=C(C)C", + "cid": 33747, + "name": "Compound_33747", + "mw": 300.4 + }, + { + "smiles": "CN(C)C1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl)C(=O)N", + "cid": 33749, + "name": "Compound_33749", + "mw": 441.02 + }, + { + "smiles": "COC1=CC=C(C=C1)C=NNC2=CC=C(C=C2)Br", + "cid": 33750, + "name": "Compound_33750", + "mw": 305.17 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC(=C2)C.[Cl-]", + "cid": 33751, + "name": "Compound_33751", + "mw": 346.9 + }, + { + "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC(=C2)C", + "cid": 33752, + "name": "Compound_33752", + "mw": 310.44 + }, + { + "smiles": "C[N+]1=C(NC2=CC=CC=C21)CO[NH3+].[Cl-].[Cl-]", + "cid": 33753, + "name": "Compound_33753", + "mw": 250.13 + }, + { + "smiles": "C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N", + "cid": 33755, + "name": "Compound_33755", + "mw": 213.19 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NN.Cl", + "cid": 33757, + "name": "Compound_33757", + "mw": 223.5 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NN", + "cid": 33758, + "name": "Compound_33758", + "mw": 187.04 + }, + { + "smiles": "COC1=CC=C(C=C1)C=NNC2=CC(=CC=C2)Br", + "cid": 33759, + "name": "Compound_33759", + "mw": 305.17 + }, + { + "smiles": "CCNCCNC(=O)C1=CC(=C(C=C1OC)N)Cl", + "cid": 33761, + "name": "Compound_33761", + "mw": 271.75 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 33765, + "name": "Compound_33765", + "mw": 332.88 + }, + { + "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 33766, + "name": "Compound_33766", + "mw": 296.41 + }, + { + "smiles": "CCOC(=O)CCC1(C2=CC=CC=C2C3=CC=CC=C31)CCC(=O)OCC", + "cid": 33767, + "name": "Compound_33767", + "mw": 366.46 + }, + { + "smiles": "CN1C2=CC=CC=C2C=C1SCC[NH+](C)C.[Cl-]", + "cid": 33768, + "name": "Compound_33768", + "mw": 270.83 + }, + { + "smiles": "CN1C2=CC=CC=C2C=C1SCCN(C)C", + "cid": 33769, + "name": "Compound_33769", + "mw": 234.37 + }, + { + "smiles": "CS(=O)CC(=O)C1=CC=CC=N1", + "cid": 33770, + "name": "Compound_33770", + "mw": 183.23 + }, + { + "smiles": "CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C(C)C)C3", + "cid": 33771, + "name": "Compound_33771", + "mw": 244.25 + }, + { + "smiles": "C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 33772, + "name": "Compound_33772", + "mw": 423.76 + }, + { + "smiles": "CC=CC=CCOCCO", + "cid": 33773, + "name": "Compound_33773", + "mw": 142.2 + }, + { + "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N)O", + "cid": 33774, + "name": "Compound_33774", + "mw": 349.14 + }, + { + "smiles": "CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl", + "cid": 33775, + "name": "Compound_33775", + "mw": 303.67 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)OC", + "cid": 33777, + "name": "Compound_33777", + "mw": 266.69 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)OC", + "cid": 33778, + "name": "Compound_33778", + "mw": 266.69 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)SSCC[NH3+])Cl.[Cl-]", + "cid": 33779, + "name": "Compound_33779", + "mw": 262.27 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)SSCCN)Cl", + "cid": 33780, + "name": "Compound_33780", + "mw": 225.81 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC=C2.CC1=CC2=CC=CC=C2N1", + "cid": 33781, + "name": "Compound_33781", + "mw": 262.36 + }, + { + "smiles": "CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O.C(CO)N(CCO)CCO", + "cid": 33782, + "name": "Compound_33782", + "mw": 475.69 + }, + { + "smiles": "CC(CCN1CCN(CC1)C2=CC=C(C=C2)F)NC(=O)C3=CC=C(C=C3)Cl", + "cid": 33783, + "name": "Compound_33783", + "mw": 389.9 + }, + { + "smiles": "COC1=CC=CC(=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O", + "cid": 33784, + "name": "Compound_33784", + "mw": 344.37 + }, + { + "smiles": "CC1=CC2=C(CCCC2=O)C3=C1C4=CC=CC=C4C=C3", + "cid": 33785, + "name": "Compound_33785", + "mw": 260.34 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 33786, + "name": "Compound_33786", + "mw": 562.58 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O", + "cid": 33787, + "name": "Compound_33787", + "mw": 518.61 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C=NNCCOS(=O)(=O)O)C(=O)O", + "cid": 33789, + "name": "Compound_33789", + "mw": 339.33 + }, + { + "smiles": "CC(C)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", + "cid": 33790, + "name": "Compound_33790", + "mw": 265.31 + }, + { + "smiles": "C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1", + "cid": 33791, + "name": "Compound_33791", + "mw": 271.91 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3", + "cid": 33792, + "name": "Compound_33792", + "mw": 219.29 + }, + { + "smiles": "C1=CC=C(C=C1)[Hg]C2=C(C=C(C=C2)O)O", + "cid": 33793, + "name": "Compound_33793", + "mw": 386.8 + }, + { + "smiles": "CCC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", + "cid": 33794, + "name": "Compound_33794", + "mw": 303.14 + }, + { + "smiles": "CC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", + "cid": 33795, + "name": "Compound_33795", + "mw": 289.11 + }, + { + "smiles": "C1CCC(C1)C2CC3=CC(=C(C(=C3C2=O)Cl)Cl)OCC(=O)O", + "cid": 33796, + "name": "Compound_33796", + "mw": 343.21 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCO", + "cid": 33798, + "name": "Compound_33798", + "mw": 243.28 + }, + { + "smiles": "CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O", + "cid": 33799, + "name": "Compound_33799", + "mw": 356.5 + }, + { + "smiles": "CCCC1=CC=CC2=CC=CC=C21", + "cid": 33800, + "name": "Compound_33800", + "mw": 170.25 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 33801, + "name": "Compound_33801", + "mw": 476.18 + }, + { + "smiles": "C[N+](C)(C)CCC[N+](C)(C)C.[I-].[I-]", + "cid": 33803, + "name": "Compound_33803", + "mw": 414.11 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C#N)C#N", + "cid": 33804, + "name": "Compound_33804", + "mw": 260.3 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OC(=C2C)[N+](=O)[O-]", + "cid": 33806, + "name": "Compound_33806", + "mw": 205.21 + }, + { + "smiles": "CCCCC1C(O1)CC", + "cid": 33807, + "name": "Compound_33807", + "mw": 128.21 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)NC)C", + "cid": 33808, + "name": "Compound_33808", + "mw": 167.22 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)NC)C", + "cid": 33809, + "name": "Compound_33809", + "mw": 181.24 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)C)NC", + "cid": 33810, + "name": "Compound_33810", + "mw": 181.24 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)NC)C", + "cid": 33811, + "name": "Compound_33811", + "mw": 195.27 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)NCC)C", + "cid": 33812, + "name": "Compound_33812", + "mw": 195.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)NC(C)C", + "cid": 33813, + "name": "Compound_33813", + "mw": 195.27 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)NCC)C", + "cid": 33814, + "name": "Compound_33814", + "mw": 209.3 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)C", + "cid": 33815, + "name": "Compound_33815", + "mw": 209.3 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)NC(C)(C)C", + "cid": 33816, + "name": "Compound_33816", + "mw": 209.3 + }, + { + "smiles": "CCCCCNC1=NC(=NC(=N1)NCC)C", + "cid": 33817, + "name": "Compound_33817", + "mw": 223.32 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)NCC)C", + "cid": 33818, + "name": "Compound_33818", + "mw": 237.35 + }, + { + "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)NCC)C", + "cid": 33819, + "name": "Compound_33819", + "mw": 265.41 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)NCC)C", + "cid": 33820, + "name": "Compound_33820", + "mw": 321.51 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)NCC=C", + "cid": 33821, + "name": "Compound_33821", + "mw": 193.25 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C)NC(C)C", + "cid": 33822, + "name": "Compound_33822", + "mw": 209.3 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C)NC(C)C", + "cid": 33823, + "name": "Compound_33823", + "mw": 223.32 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)C)NC(C)C", + "cid": 33824, + "name": "Compound_33824", + "mw": 251.38 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C)NC(C)C", + "cid": 33825, + "name": "Compound_33825", + "mw": 335.54 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)C)NCC=C", + "cid": 33826, + "name": "Compound_33826", + "mw": 207.28 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(C)C)NC", + "cid": 33827, + "name": "Compound_33827", + "mw": 167.22 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C)N(C)C", + "cid": 33828, + "name": "Compound_33828", + "mw": 195.27 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C)N(C)C", + "cid": 33829, + "name": "Compound_33829", + "mw": 209.3 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)N(CC)CC", + "cid": 33830, + "name": "Compound_33830", + "mw": 209.3 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C)N(CC)CC", + "cid": 33831, + "name": "Compound_33831", + "mw": 237.35 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)NCC=C)C", + "cid": 33832, + "name": "Compound_33832", + "mw": 221.31 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 33833, + "name": "Compound_33833", + "mw": 270.55 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 33834, + "name": "Compound_33834", + "mw": 284.58 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)NCC)C(Cl)(Cl)Cl", + "cid": 33835, + "name": "Compound_33835", + "mw": 298.61 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(C)C", + "cid": 33836, + "name": "Compound_33836", + "mw": 284.58 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NC(C)C)NCC", + "cid": 33837, + "name": "Compound_33837", + "mw": 209.3 + }, + { + "smiles": "CNC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 33838, + "name": "Compound_33838", + "mw": 242.5 + }, + { + "smiles": "C1COCCN1CC2=C(C=CC3=CC=CC=C32)O", + "cid": 33839, + "name": "Compound_33839", + "mw": 243.31 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CC[NH+]2CCCC2)CC3=CC=CC=N3.[Cl-]", + "cid": 33840, + "name": "Compound_33840", + "mw": 347.89 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CCN2CCCC2)CC3=CC=CC=N3", + "cid": 33841, + "name": "Compound_33841", + "mw": 311.43 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=CC=N1)C2=CC=CC=N2.[Cl-]", + "cid": 33842, + "name": "Compound_33842", + "mw": 292.81 + }, + { + "smiles": "CN(C)CCN(CC1=CC=CC=N1)C2=CC=CC=N2", + "cid": 33843, + "name": "Compound_33843", + "mw": 256.35 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C2=CC=CC=N2.[Cl-]", + "cid": 33844, + "name": "Compound_33844", + "mw": 320.87 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C2=CC=CC=N2", + "cid": 33845, + "name": "Compound_33845", + "mw": 284.41 + }, + { + "smiles": "C1CCN(C1)CC[NH+](CC2=CC=CC=N2)C3=CC=CC=N3.[Cl-]", + "cid": 33846, + "name": "Compound_33846", + "mw": 318.85 + }, + { + "smiles": "C1CCN(C1)CCN(CC2=CC=CC=N2)C3=CC=CC=N3", + "cid": 33847, + "name": "Compound_33847", + "mw": 282.39 + }, + { + "smiles": "C[NH+](C)CCN(CC1=CC=CC=N1)C2=CC=CC=C2.[Cl-]", + "cid": 33848, + "name": "Compound_33848", + "mw": 291.83 + }, + { + "smiles": "CN(C)CCN(CC1=CC=CC=N1)C2=CC=CC=C2", + "cid": 33849, + "name": "Compound_33849", + "mw": 255.37 + }, + { + "smiles": "C1CC[NH+](C1)CCN(CC2=CC=CC=N2)C3=CC=CC=C3.[Cl-]", + "cid": 33850, + "name": "Compound_33850", + "mw": 317.86 + }, + { + "smiles": "C1CCN(C1)CCN(CC2=CC=CC=N2)C3=CC=CC=C3", + "cid": 33851, + "name": "Compound_33851", + "mw": 281.4 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 33852, + "name": "Compound_33852", + "mw": 349.91 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C2=CC=C(C=C2)OC", + "cid": 33853, + "name": "Compound_33853", + "mw": 313.45 + }, + { + "smiles": "C1CCC2(CC1)OCC(O2)COC(=O)N", + "cid": 33856, + "name": "Compound_33856", + "mw": 215.25 + }, + { + "smiles": "CC1=CC=C(C=C1)N(C(=O)C)OC(=O)C", + "cid": 33857, + "name": "Compound_33857", + "mw": 207.23 + }, + { + "smiles": "CC1=CC=C(C=C1)N(C(=O)C)O", + "cid": 33858, + "name": "Compound_33858", + "mw": 165.19 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl)S(=O)(=O)N=C(N)N", + "cid": 33859, + "name": "Compound_33859", + "mw": 420.83 + }, + { + "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=O)C4=C(O3)C=CC(=C4)Cl", + "cid": 33860, + "name": "Compound_33860", + "mw": 455.88 + }, + { + "smiles": "CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=O)C4=C(O3)C=CC(=C4)Cl", + "cid": 33861, + "name": "Compound_33861", + "mw": 470.89 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl", + "cid": 33862, + "name": "Compound_33862", + "mw": 343.72 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C(=O)NCC(=O)O", + "cid": 33863, + "name": "Compound_33863", + "mw": 281.65 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C(=O)C(=CO2)C(=O)NCCCCCC(=O)O", + "cid": 33864, + "name": "Compound_33864", + "mw": 337.76 + }, + { + "smiles": "CC(C)CCCCCCCCCCO", + "cid": 33865, + "name": "Compound_33865", + "mw": 200.37 + }, + { + "smiles": "CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 33866, + "name": "Compound_33866", + "mw": 362.47 + }, + { + "smiles": "CC1=C(C2=C(N1CC=C)C=CC(=C2)OC)CC(=O)OC", + "cid": 33867, + "name": "Compound_33867", + "mw": 273.33 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1)C(=O)CO", + "cid": 33868, + "name": "Compound_33868", + "mw": 189.21 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 33869, + "name": "Compound_33869", + "mw": 484.0 + }, + { + "smiles": "C1=CC=C(C=C1)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", + "cid": 33870, + "name": "Compound_33870", + "mw": 447.54 + }, + { + "smiles": "COC1=CC=CC(=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 33871, + "name": "Compound_33871", + "mw": 544.05 + }, + { + "smiles": "COC1=CC=CC(=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", + "cid": 33872, + "name": "Compound_33872", + "mw": 507.59 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 33873, + "name": "Compound_33873", + "mw": 558.08 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", + "cid": 33874, + "name": "Compound_33874", + "mw": 521.61 + }, + { + "smiles": "CCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 33875, + "name": "Compound_33875", + "mw": 572.1 + }, + { + "smiles": "CCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", + "cid": 33876, + "name": "Compound_33876", + "mw": 535.64 + }, + { + "smiles": "CC[NH+](CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 33877, + "name": "Compound_33877", + "mw": 557.67 + }, + { + "smiles": "CCN(CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2", + "cid": 33878, + "name": "Compound_33878", + "mw": 385.46 + }, + { + "smiles": "CCCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCCC.[Cl-]", + "cid": 33879, + "name": "Compound_33879", + "mw": 415.96 + }, + { + "smiles": "CCCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCCC", + "cid": 33880, + "name": "Compound_33880", + "mw": 379.5 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCCN(CC)CC)C2=CC=C(C=C2)OC", + "cid": 33881, + "name": "Compound_33881", + "mw": 442.6 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(C2=CC=C(C=C2)OC)C(C)N3CCCCC3.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 33882, + "name": "Compound_33882", + "mw": 590.67 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(C2=CC=C(C=C2)OC)C(C)N3CCCCC3", + "cid": 33883, + "name": "Compound_33883", + "mw": 440.58 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](C)C)C2=C(C=CC(=C2)OCC)OCC.[Cl-]", + "cid": 33884, + "name": "Compound_33884", + "mw": 495.06 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(C)C)C2=C(C=CC(=C2)OCC)OCC", + "cid": 33885, + "name": "Compound_33885", + "mw": 458.6 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC=CC=C2Cl", + "cid": 33886, + "name": "Compound_33886", + "mw": 432.99 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C", + "cid": 33887, + "name": "Compound_33887", + "mw": 477.56 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)NCC(C)C", + "cid": 33888, + "name": "Compound_33888", + "mw": 209.3 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)C)NCC(C)C", + "cid": 33889, + "name": "Compound_33889", + "mw": 223.32 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NC(C)C)C", + "cid": 33890, + "name": "Compound_33890", + "mw": 223.32 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)N(C)C", + "cid": 33891, + "name": "Compound_33891", + "mw": 181.24 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C)N(CC)CC", + "cid": 33892, + "name": "Compound_33892", + "mw": 223.32 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 33893, + "name": "Compound_33893", + "mw": 284.58 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(C)C", + "cid": 33894, + "name": "Compound_33894", + "mw": 298.61 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(C)C", + "cid": 33895, + "name": "Compound_33895", + "mw": 270.55 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 33896, + "name": "Compound_33896", + "mw": 298.61 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)CC", + "cid": 33897, + "name": "Compound_33897", + "mw": 312.63 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 33898, + "name": "Compound_33898", + "mw": 256.52 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC(=O)N(CC[NH+]2CCCC2)C3=CC=CC=C3OC.[Cl-]", + "cid": 33899, + "name": "Compound_33899", + "mw": 420.94 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=CC=CC=C3OC", + "cid": 33900, + "name": "Compound_33900", + "mw": 384.48 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCC[NH+](CC)CC)C2=CC(=CC=C2)OC.[Cl-]", + "cid": 33901, + "name": "Compound_33901", + "mw": 479.06 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCCN(CC)CC)C2=CC(=CC=C2)OC", + "cid": 33902, + "name": "Compound_33902", + "mw": 442.6 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](CC)CC)C2=CC(=CC=C2)OCC.[Cl-]", + "cid": 33903, + "name": "Compound_33903", + "mw": 479.06 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC(=CC=C2)OCC", + "cid": 33904, + "name": "Compound_33904", + "mw": 442.6 + }, + { + "smiles": "CC[NH+](CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 33905, + "name": "Compound_33905", + "mw": 629.62 + }, + { + "smiles": "CCN(CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OCC", + "cid": 33906, + "name": "Compound_33906", + "mw": 400.52 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+](CC)CC)C2=CC(=CC=C2)OC.[Cl-]", + "cid": 33907, + "name": "Compound_33907", + "mw": 451.01 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=CC(=CC=C2)OC", + "cid": 33908, + "name": "Compound_33908", + "mw": 414.55 + }, + { + "smiles": "CCCNC(=O)OCC[NH+](C)CCOC(=O)NCCC.[Cl-]", + "cid": 33909, + "name": "Compound_33909", + "mw": 325.84 + }, + { + "smiles": "CCCNC(=O)OCCN(C)CCOC(=O)NCCC", + "cid": 33910, + "name": "Compound_33910", + "mw": 289.38 + }, + { + "smiles": "CCCCNC(=O)OCC[NH+](C)CCOC(=O)NCCCC.[Cl-]", + "cid": 33911, + "name": "Compound_33911", + "mw": 353.89 + }, + { + "smiles": "CCCCNC(=O)OCCN(C)CCOC(=O)NCCCC", + "cid": 33912, + "name": "Compound_33912", + "mw": 317.43 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Br)Br)Br.CC1=CC(=CC(=C1Br)Br)Br.CC1=C(C=C(C=C1Br)Br)Br", + "cid": 33913, + "name": "Compound_33913", + "mw": 986.49 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Br)Br)Br", + "cid": 33914, + "name": "Compound_33914", + "mw": 328.83 + }, + { + "smiles": "CC1=CC(=CC(=C1Br)Br)Br", + "cid": 33915, + "name": "Compound_33915", + "mw": 328.83 + }, + { + "smiles": "CC1=C(C=C(C=C1Br)Br)Br", + "cid": 33916, + "name": "Compound_33916", + "mw": 328.83 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)CC.[Cl-]", + "cid": 33917, + "name": "Compound_33917", + "mw": 368.05 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O", + "cid": 33919, + "name": "Compound_33919", + "mw": 274.3 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)C2=CC=CC=C2", + "cid": 33920, + "name": "Compound_33920", + "mw": 376.37 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)CC", + "cid": 33921, + "name": "Compound_33921", + "mw": 328.32 + }, + { + "smiles": "C1=CC(=C(C=C1C=C(C#N)C#N)[N+](=O)[O-])Cl", + "cid": 33924, + "name": "Compound_33924", + "mw": 233.61 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COC)COC)C2=CC=CC=C2", + "cid": 33925, + "name": "Compound_33925", + "mw": 320.34 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)COCC)COCC)C2=CC=CC=C2", + "cid": 33926, + "name": "Compound_33926", + "mw": 348.4 + }, + { + "smiles": "CCCCNC(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", + "cid": 33927, + "name": "Compound_33927", + "mw": 308.42 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCC(C)C", + "cid": 33928, + "name": "Compound_33928", + "mw": 312.63 + }, + { + "smiles": "CC1=CC2=C(C3=CC=CC=C3C=C2C=C1)C", + "cid": 33929, + "name": "Compound_33929", + "mw": 206.29 + }, + { + "smiles": "CC(=O)NC1=CC=CC2=C1CCN(C2)C", + "cid": 33930, + "name": "Compound_33930", + "mw": 204.27 + }, + { + "smiles": "CCC1C(=O)C(=C(O1)C)O", + "cid": 33931, + "name": "Compound_33931", + "mw": 142.15 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CC[NH+]2CCCCC2)CC3=CC=CC=N3.[Cl-]", + "cid": 33932, + "name": "Compound_33932", + "mw": 361.92 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CCN2CCCCC2)CC3=CC=CC=N3", + "cid": 33933, + "name": "Compound_33933", + "mw": 325.46 + }, + { + "smiles": "CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C", + "cid": 33934, + "name": "Compound_33934", + "mw": 390.56 + }, + { + "smiles": "CC1=C(C(=CC=C1)C=C)C", + "cid": 33936, + "name": "Compound_33936", + "mw": 132.21 + }, + { + "smiles": "CC1=C(C=C(C=C1)C=C)C", + "cid": 33937, + "name": "Compound_33937", + "mw": 132.21 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)C2=CC(=CC=C2)O", + "cid": 33938, + "name": "Compound_33938", + "mw": 212.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)CCO)C.CC1=C(C(=CC=C1)C)CCO.CC1=C(C=C(C=C1)CCO)C", + "cid": 33940, + "name": "Compound_33940", + "mw": 450.66 + }, + { + "smiles": "CC1=C(C(=CC=C1)CCO)C", + "cid": 33941, + "name": "Compound_33941", + "mw": 150.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)CCO", + "cid": 33942, + "name": "Compound_33942", + "mw": 150.22 + }, + { + "smiles": "CC1=C(C=C(C=C1)CCO)C", + "cid": 33943, + "name": "Compound_33943", + "mw": 150.22 + }, + { + "smiles": "C1CCN(CC1)CCN", + "cid": 33944, + "name": "Compound_33944", + "mw": 128.22 + }, + { + "smiles": "CC1CCC(C1O)O", + "cid": 33945, + "name": "Compound_33945", + "mw": 116.16 + }, + { + "smiles": "CC[NH+](CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OC.[Cl-]", + "cid": 33946, + "name": "Compound_33946", + "mw": 422.95 + }, + { + "smiles": "CCN(CC)CCN(C1=CC(=CC=C1)OC)C(=O)COC2=CC=C(C=C2)OC", + "cid": 33947, + "name": "Compound_33947", + "mw": 386.49 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=CC=CC=C3Cl", + "cid": 33948, + "name": "Compound_33948", + "mw": 430.98 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCCC)CCOC(=O)NCCCC", + "cid": 33950, + "name": "Compound_33950", + "mw": 509.69 + }, + { + "smiles": "CCNC(=O)OCC[NH+](C)CCOC(=O)NCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 33951, + "name": "Compound_33951", + "mw": 433.53 + }, + { + "smiles": "CCNC(=O)OCCN(C)CCOC(=O)NCC", + "cid": 33952, + "name": "Compound_33952", + "mw": 261.32 + }, + { + "smiles": "CC(=CCN=C(N)NCCCCNC(=O)C)C", + "cid": 33953, + "name": "Compound_33953", + "mw": 240.35 + }, + { + "smiles": "C1COCC[NH+]1C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 33954, + "name": "Compound_33954", + "mw": 317.82 + }, + { + "smiles": "C1COCCN1C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 33955, + "name": "Compound_33955", + "mw": 281.36 + }, + { + "smiles": "C1CC[NH+](C1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 33956, + "name": "Compound_33956", + "mw": 301.82 + }, + { + "smiles": "C1CCN(C1)C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 33957, + "name": "Compound_33957", + "mw": 265.36 + }, + { + "smiles": "CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl.Cl", + "cid": 33958, + "name": "Compound_33958", + "mw": 483.48 + }, + { + "smiles": "CCOP(=O)(OCC)OC(=CC(=O)OC(C)C1=CC=CC=C1)C", + "cid": 33959, + "name": "Compound_33959", + "mw": 342.33 + }, + { + "smiles": "CCCCCC1=CC=CC(=O)O1", + "cid": 33960, + "name": "Compound_33960", + "mw": 166.22 + }, + { + "smiles": "COC1=CC=C(C=C1)OC.COC1=CC(=CC=C1)OC.COC1=CC=CC=C1OC", + "cid": 33961, + "name": "Compound_33961", + "mw": 414.5 + }, + { + "smiles": "CC1=C2C=CC(=NC2=CC=C1)C", + "cid": 33962, + "name": "Compound_33962", + "mw": 157.22 + }, + { + "smiles": "CCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCC.[Cl-]", + "cid": 33963, + "name": "Compound_33963", + "mw": 387.91 + }, + { + "smiles": "CCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCC", + "cid": 33964, + "name": "Compound_33964", + "mw": 351.45 + }, + { + "smiles": "CCCCNC(=O)OCC[NH+](CCC1=CC=CC=C1)CCOC(=O)NCCCC.[Cl-]", + "cid": 33965, + "name": "Compound_33965", + "mw": 444.02 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCCCC", + "cid": 33966, + "name": "Compound_33966", + "mw": 407.56 + }, + { + "smiles": "CC(C)C(CCN(C)C)C1=CC=CC2=CC=CC=C21", + "cid": 33967, + "name": "Compound_33967", + "mw": 255.41 + }, + { + "smiles": "CCN(C)CCC(C1=CC=CC2=CC=CC=C21)C(C)C", + "cid": 33968, + "name": "Compound_33968", + "mw": 269.43 + }, + { + "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", + "cid": 33969, + "name": "Compound_33969", + "mw": 331.5 + }, + { + "smiles": "CCCCCCC(CCCC)C(=O)O", + "cid": 33970, + "name": "Compound_33970", + "mw": 200.32 + }, + { + "smiles": "CC1=NC(=NC=N1)N", + "cid": 33971, + "name": "Compound_33971", + "mw": 110.12 + }, + { + "smiles": "C1CC(C2=C(C1)SC=C2)NC3=NCCO3", + "cid": 33972, + "name": "Compound_33972", + "mw": 222.31 + }, + { + "smiles": "C1CCC2=C(SC=C2C1)NC3=NCCO3", + "cid": 33973, + "name": "Compound_33973", + "mw": 222.31 + }, + { + "smiles": "CCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", + "cid": 33975, + "name": "Compound_33975", + "mw": 312.48 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)I)(F)F", + "cid": 33977, + "name": "Compound_33977", + "mw": 295.92 + }, + { + "smiles": "C(C(F)(F)F)(C(F)(F)F)(F)I", + "cid": 33978, + "name": "Compound_33978", + "mw": 295.92 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC", + "cid": 33979, + "name": "Compound_33979", + "mw": 456.71 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CC[NH+]2CCCC2)C3=C(C=CC(=C3)OCC)OCC.[Cl-]", + "cid": 33980, + "name": "Compound_33980", + "mw": 521.1 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN2CCCC2)C3=C(C=CC(=C3)OCC)OCC", + "cid": 33981, + "name": "Compound_33981", + "mw": 484.64 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C(Cl)Cl)O)Cl", + "cid": 33982, + "name": "Compound_33982", + "mw": 225.5 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(C(Cl)Cl)O", + "cid": 33983, + "name": "Compound_33983", + "mw": 225.5 + }, + { + "smiles": "CCN(CCN(C)C)C1=CC=CC=C1", + "cid": 33984, + "name": "Compound_33984", + "mw": 192.31 + }, + { + "smiles": "CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Br)Br", + "cid": 33985, + "name": "Compound_33985", + "mw": 500.14 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", + "cid": 33986, + "name": "Compound_33986", + "mw": 372.64 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", + "cid": 33987, + "name": "Compound_33987", + "mw": 338.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", + "cid": 33988, + "name": "Compound_33988", + "mw": 352.22 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)C(Cl)Cl)O", + "cid": 33989, + "name": "Compound_33989", + "mw": 368.22 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", + "cid": 33990, + "name": "Compound_33990", + "mw": 430.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", + "cid": 33991, + "name": "Compound_33991", + "mw": 414.29 + }, + { + "smiles": "CC[N+](C)(C)C.[Cl-]", + "cid": 33992, + "name": "Compound_33992", + "mw": 123.63 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C(Cl)Cl)NC(C(=O)C2=CC=C(C=C2)Cl)O", + "cid": 33994, + "name": "Compound_33994", + "mw": 372.64 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)C(Cl)Cl)O", + "cid": 33995, + "name": "Compound_33995", + "mw": 446.36 + }, + { + "smiles": "CN(CCCC1=CC=CC2=CC=CC=C21)CC3=CC=CC=C3", + "cid": 33996, + "name": "Compound_33996", + "mw": 289.42 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+](C)CCC3=CC=CC=C3.[Cl-]", + "cid": 33997, + "name": "Compound_33997", + "mw": 454.01 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)CCC3=CC=CC=C3", + "cid": 33998, + "name": "Compound_33998", + "mw": 417.55 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)CC3=CC=CC=C3", + "cid": 33999, + "name": "Compound_33999", + "mw": 403.52 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC(C)N(C)C", + "cid": 34000, + "name": "Compound_34000", + "mw": 341.45 + }, + { + "smiles": "C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl", + "cid": 34001, + "name": "Compound_34001", + "mw": 341.84 + }, + { + "smiles": "CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)N=C2C=C(C(=O)C(=C2)Br)Br", + "cid": 34002, + "name": "Compound_34002", + "mw": 516.14 + }, + { + "smiles": "CN1CCCC1=NCCC2=CC(=C(C=C2)OC)OC", + "cid": 34003, + "name": "Compound_34003", + "mw": 262.35 + }, + { + "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br", + "cid": 34004, + "name": "Compound_34004", + "mw": 864.28 + }, + { + "smiles": "C1=CSC(=C1)CN", + "cid": 34005, + "name": "Compound_34005", + "mw": 113.19 + }, + { + "smiles": "CCOC(C)C(=O)C(O)O", + "cid": 34006, + "name": "Compound_34006", + "mw": 148.16 + }, + { + "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)O", + "cid": 34009, + "name": "Compound_34009", + "mw": 249.18 + }, + { + "smiles": "COC(=O)C(=CC1=CC=C(O1)[N+](=O)[O-])C2=CC=CO2", + "cid": 34010, + "name": "Compound_34010", + "mw": 263.2 + }, + { + "smiles": "CC1[C@@H]2C(C([C@H](O1)O[C@H]3C[C@H]([C@@]4(C5[C@@H](C[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)O)CO)O)O)OC(O2)(C)C", + "cid": 34011, + "name": "Compound_34011", + "mw": 624.72 + }, + { + "smiles": "CCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCC", + "cid": 34013, + "name": "Compound_34013", + "mw": 411.5 + }, + { + "smiles": "CCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCC)CCOC(=O)NCC", + "cid": 34015, + "name": "Compound_34015", + "mw": 439.55 + }, + { + "smiles": "CCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCC)CCOC(=O)NCCC", + "cid": 34017, + "name": "Compound_34017", + "mw": 467.61 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCC)CCOC(=O)NCCCC", + "cid": 34019, + "name": "Compound_34019", + "mw": 495.66 + }, + { + "smiles": "C1COCCN1C2=CC(=[N+]3CCOCC3)SS2.[Cl-]", + "cid": 34020, + "name": "Compound_34020", + "mw": 308.86 + }, + { + "smiles": "CC(CO)OC(=O)C(=C)C.CC(COC(=O)C(=C)C)O", + "cid": 34022, + "name": "Compound_34022", + "mw": 288.34 + }, + { + "smiles": "CC(CO)OC(=O)C(=C)C", + "cid": 34023, + "name": "Compound_34023", + "mw": 144.17 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)NC2=O", + "cid": 34024, + "name": "Compound_34024", + "mw": 151.16 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O", + "cid": 34025, + "name": "Compound_34025", + "mw": 454.51 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 34026, + "name": "Compound_34026", + "mw": 401.98 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 34027, + "name": "Compound_34027", + "mw": 365.52 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", + "cid": 34028, + "name": "Compound_34028", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", + "cid": 34029, + "name": "Compound_34029", + "mw": 323.44 + }, + { + "smiles": "CCCC1=NCC(COC2=CC=CC=C21)O", + "cid": 34030, + "name": "Compound_34030", + "mw": 219.28 + }, + { + "smiles": "C1C(COC2=CC=CC=C2C(=N1)CC3=CC=CC=C3)O", + "cid": 34031, + "name": "Compound_34031", + "mw": 267.33 + }, + { + "smiles": "C1C(COC2=CC=CC=C2C(=N1)CCC3=CC=CC=C3)O", + "cid": 34032, + "name": "Compound_34032", + "mw": 281.35 + }, + { + "smiles": "C1C(COC2=CC=CC=C2C(=N1)C3=CC=CC=N3)O", + "cid": 34033, + "name": "Compound_34033", + "mw": 254.29 + }, + { + "smiles": "CC1=NCC(COC2=C1C=C(C=C2Cl)Cl)O", + "cid": 34034, + "name": "Compound_34034", + "mw": 260.12 + }, + { + "smiles": "CC1=NCC(COC2=C1C=CC3=CC=CC=C32)O", + "cid": 34035, + "name": "Compound_34035", + "mw": 241.29 + }, + { + "smiles": "CC(=O)OC(C)(C#N)C(F)(F)F", + "cid": 34036, + "name": "Compound_34036", + "mw": 181.11 + }, + { + "smiles": "C1=C(C=NC=C1O)C(=O)O", + "cid": 34037, + "name": "Compound_34037", + "mw": 139.11 + }, + { + "smiles": "C[N+](C)(C)CCCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", + "cid": 34038, + "name": "Compound_34038", + "mw": 439.34 + }, + { + "smiles": "CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br", + "cid": 34040, + "name": "Compound_34040", + "mw": 484.39 + }, + { + "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)N[NH3+].[Cl-]", + "cid": 34041, + "name": "Compound_34041", + "mw": 244.72 + }, + { + "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)NN", + "cid": 34042, + "name": "Compound_34042", + "mw": 208.26 + }, + { + "smiles": "C#CCOCC1CCC(=O)O1", + "cid": 34043, + "name": "Compound_34043", + "mw": 154.16 + }, + { + "smiles": "C#CCOCC1CC(C(=O)O1)CC2=CC=CC=C2", + "cid": 34044, + "name": "Compound_34044", + "mw": 244.29 + }, + { + "smiles": "C#CCOCC1COC(=O)C1CC2=CC=C(C=C2)F", + "cid": 34045, + "name": "Compound_34045", + "mw": 262.28 + }, + { + "smiles": "CCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 34046, + "name": "Compound_34046", + "mw": 448.05 + }, + { + "smiles": "CC(C)NC1=CC=C(C=C1)CC(=O)O", + "cid": 34048, + "name": "Compound_34048", + "mw": 193.25 + }, + { + "smiles": "CCCCCCCOC(=O)C1=CC=C(C=C1)OP(=O)(O)O", + "cid": 34049, + "name": "Compound_34049", + "mw": 316.29 + }, + { + "smiles": "CCSCCOC(=O)C1=CN=CC=C1", + "cid": 34050, + "name": "Compound_34050", + "mw": 211.29 + }, + { + "smiles": "CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(CCC3)C=C2", + "cid": 34051, + "name": "Compound_34051", + "mw": 297.42 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=C(C=C1)C([CH])C([CH])C2=CC=CC=C2.[Cl-]", + "cid": 34052, + "name": "Compound_34052", + "mw": 355.95 + }, + { + "smiles": "CCOC(=O)NC(C)CC1=CC(=CC=C1)C(F)(F)F", + "cid": 34054, + "name": "Compound_34054", + "mw": 275.27 + }, + { + "smiles": "C1=CC(=CC=C1C=CC#N)[N+](=O)[O-]", + "cid": 34056, + "name": "Compound_34056", + "mw": 174.16 + }, + { + "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3]", + "cid": 34058, + "name": "Compound_34058", + "mw": 258.82 + }, + { + "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC", + "cid": 34059, + "name": "Compound_34059", + "mw": 438.43 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCCC2=O)O.[Cl-]", + "cid": 34060, + "name": "Compound_34060", + "mw": 327.85 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCC.[I-].[I-]", + "cid": 34061, + "name": "Compound_34061", + "mw": 764.79 + }, + { + "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)[NH+]2CCCCC2.[Cl-]", + "cid": 34062, + "name": "Compound_34062", + "mw": 285.79 + }, + { + "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCCCC2", + "cid": 34063, + "name": "Compound_34063", + "mw": 249.33 + }, + { + "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC=CC=C3.Cl.Cl", + "cid": 34064, + "name": "Compound_34064", + "mw": 399.34 + }, + { + "smiles": "CC(CC(=O)C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC=CC=C3", + "cid": 34065, + "name": "Compound_34065", + "mw": 326.41 + }, + { + "smiles": "CC(C)C1=NCC(COC2=CC=CC=C21)O", + "cid": 34066, + "name": "Compound_34066", + "mw": 219.28 + }, + { + "smiles": "CC1=CC(=C2C(=C1)C(=NCC(CO2)O)C)C", + "cid": 34067, + "name": "Compound_34067", + "mw": 219.28 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O.[Cl-]", + "cid": 34068, + "name": "Compound_34068", + "mw": 361.87 + }, + { + "smiles": "CCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OC)CCOC(=O)NCCC", + "cid": 34070, + "name": "Compound_34070", + "mw": 439.55 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CCl", + "cid": 34071, + "name": "Compound_34071", + "mw": 212.63 + }, + { + "smiles": "CC(C)CC(C)C=O", + "cid": 34072, + "name": "Compound_34072", + "mw": 114.19 + }, + { + "smiles": "C[N+](C)(C)CCCC1=CC=CC=C1OC.[I-]", + "cid": 34073, + "name": "Compound_34073", + "mw": 335.23 + }, + { + "smiles": "C(C(Br)Br)Cl", + "cid": 34075, + "name": "Compound_34075", + "mw": 222.31 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)[NH3+])C.[Cl-].[Cl-]", + "cid": 34076, + "name": "Compound_34076", + "mw": 322.28 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1C)N)C", + "cid": 34077, + "name": "Compound_34077", + "mw": 249.36 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(C)C", + "cid": 34078, + "name": "Compound_34078", + "mw": 312.45 + }, + { + "smiles": "C[N+](C)(C)CCCC1=CC=C(C=C1)O.[I-]", + "cid": 34079, + "name": "Compound_34079", + "mw": 321.2 + }, + { + "smiles": "C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5", + "cid": 34081, + "name": "Compound_34081", + "mw": 640.65 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 34082, + "name": "Compound_34082", + "mw": 358.38 + }, + { + "smiles": "CC(C)COC1=NC(=NC(=N1)N)N", + "cid": 34083, + "name": "Compound_34083", + "mw": 183.22 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 34084, + "name": "Compound_34084", + "mw": 507.49 + }, + { + "smiles": "CCC[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O", + "cid": 34085, + "name": "Compound_34085", + "mw": 316.49 + }, + { + "smiles": "CCC1=C(N=CC=C1)C", + "cid": 34087, + "name": "Compound_34087", + "mw": 121.18 + }, + { + "smiles": "CCC1=C(C=NC=C1)C", + "cid": 34088, + "name": "Compound_34088", + "mw": 121.18 + }, + { + "smiles": "CCC1=NC=CC(=C1)C", + "cid": 34089, + "name": "Compound_34089", + "mw": 121.18 + }, + { + "smiles": "CC(C)C(C(=O)[O-])N.CC(C)C(C(=O)[O-])N.O.O.O.[Co+2]", + "cid": 34090, + "name": "Compound_34090", + "mw": 345.26 + }, + { + "smiles": "CC(=O)OC1(CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C)C#N.[Br-].[Br-]", + "cid": 34091, + "name": "Compound_34091", + "mw": 844.69 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5(C#N)OC(=O)C6=CC=CC=C6.[Br-].[Br-]", + "cid": 34093, + "name": "Compound_34093", + "mw": 968.83 + }, + { + "smiles": "CC(=O)OC1CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4OC(=O)C.[Br-].[Br-]", + "cid": 34095, + "name": "Compound_34095", + "mw": 794.67 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5OC(=O)C6=CC=CC=C6.[Br-].[Br-]", + "cid": 34097, + "name": "Compound_34097", + "mw": 918.81 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1(C#N)O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)O.[Br-].[Br-]", + "cid": 34099, + "name": "Compound_34099", + "mw": 684.51 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C5=CC=CC=C5.[Br-].[Br-]", + "cid": 34101, + "name": "Compound_34101", + "mw": 892.73 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4OC(=O)C5=CC=CC=C5.[Br-].[Br-]", + "cid": 34103, + "name": "Compound_34103", + "mw": 842.71 + }, + { + "smiles": "C[N+](C)(CCOC(=O)C1=CC=CC=C1)C[Si](C)(C)C.[I-]", + "cid": 34105, + "name": "Compound_34105", + "mw": 407.37 + }, + { + "smiles": "C[N+](C)(C)CCO[Si](C)(C)C.[I-]", + "cid": 34107, + "name": "Compound_34107", + "mw": 303.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C2=CC=CC=C2)C", + "cid": 34109, + "name": "Compound_34109", + "mw": 182.27 + }, + { + "smiles": "C1=CC(=C(C(=C1F)F)F)F.C1=C(C=C(C(=C1F)F)F)F.C1=C(C(=CC(=C1F)F)F)F", + "cid": 34110, + "name": "Compound_34110", + "mw": 450.22 + }, + { + "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N.[Cl-].[Cl-]", + "cid": 34111, + "name": "Compound_34111", + "mw": 517.55 + }, + { + "smiles": "C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N", + "cid": 34112, + "name": "Compound_34112", + "mw": 444.62 + }, + { + "smiles": "C[NH+](C)C1(CC[NH+](CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)C(=O)N.[Cl-].[Cl-]", + "cid": 34113, + "name": "Compound_34113", + "mw": 477.48 + }, + { + "smiles": "CN(C)C1(CCN(CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)C(=O)N", + "cid": 34114, + "name": "Compound_34114", + "mw": 404.56 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)(C(=O)N)[NH+](C)C)C.[Cl-].[Cl-]", + "cid": 34115, + "name": "Compound_34115", + "mw": 493.52 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C(=O)N)N(C)C)C", + "cid": 34116, + "name": "Compound_34116", + "mw": 420.6 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)[NH+]5CC[NH+](CC5)C)C.[Cl-].[Cl-].[Cl-]", + "cid": 34117, + "name": "Compound_34117", + "mw": 542.04 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)N5CCN(CC5)C)C", + "cid": 34118, + "name": "Compound_34118", + "mw": 432.66 + }, + { + "smiles": "CC(=O)OC1(CCCCC1C[N+](C)(C)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)OC(=O)C)C#N.[Br-].[Br-]", + "cid": 34119, + "name": "Compound_34119", + "mw": 768.59 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3O.[Br-].[Br-]", + "cid": 34121, + "name": "Compound_34121", + "mw": 634.49 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1OC(=S)C", + "cid": 34123, + "name": "Compound_34123", + "mw": 209.27 + }, + { + "smiles": "C=CCOC1=C(C=CC(=C1)Cl)C(=O)NCCN2CCOCC2", + "cid": 34124, + "name": "Compound_34124", + "mw": 324.81 + }, + { + "smiles": "CN1CCN(CC1)CCNC(=O)C2=C(C=C(C=C2)Cl)OCC=C", + "cid": 34125, + "name": "Compound_34125", + "mw": 337.85 + }, + { + "smiles": "C=CCOC1=C(C=CC(=C1)Cl)C(=O)NCCN2CCCC2", + "cid": 34126, + "name": "Compound_34126", + "mw": 308.81 + }, + { + "smiles": "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 34127, + "name": "Compound_34127", + "mw": 514.45 + }, + { + "smiles": "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O", + "cid": 34128, + "name": "Compound_34128", + "mw": 470.49 + }, + { + "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N.[Cl-].[Cl-]", + "cid": 34129, + "name": "Compound_34129", + "mw": 554.01 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)C.[Cl-].[Cl-]", + "cid": 34130, + "name": "Compound_34130", + "mw": 533.59 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C(=O)N)N5CCCCC5)C", + "cid": 34131, + "name": "Compound_34131", + "mw": 460.67 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O", + "cid": 34132, + "name": "Compound_34132", + "mw": 287.31 + }, + { + "smiles": "CCCCCCCCCCCCC(C1=CC=CC=C1)Cl", + "cid": 34133, + "name": "Compound_34133", + "mw": 294.91 + }, + { + "smiles": "CCC=CCCC=CCO", + "cid": 34134, + "name": "Compound_34134", + "mw": 140.23 + }, + { + "smiles": "CC(COC(=O)C1=CC=CC=C1OC)[NH2+]C2CCCCC2.[Cl-]", + "cid": 34136, + "name": "Compound_34136", + "mw": 327.85 + }, + { + "smiles": "CC(COC(=O)C1=CC=CC=C1OC)NC2CCCCC2", + "cid": 34137, + "name": "Compound_34137", + "mw": 291.39 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC(C)[NH2+]C2CCCCC2.[Cl-]", + "cid": 34138, + "name": "Compound_34138", + "mw": 341.88 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC(C)NC2CCCCC2", + "cid": 34139, + "name": "Compound_34139", + "mw": 305.42 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 34140, + "name": "Compound_34140", + "mw": 307.99 + }, + { + "smiles": "CCC(C)(C)CC1=CC=CC=C1", + "cid": 34141, + "name": "Compound_34141", + "mw": 162.28 + }, + { + "smiles": "CC1=C(C2=C(O1)C=CC(=C2)OC)CC[NH3+].[Cl-]", + "cid": 34142, + "name": "Compound_34142", + "mw": 241.72 + }, + { + "smiles": "CC1=C(C2=C(O1)C=CC(=C2)OC)CCN", + "cid": 34143, + "name": "Compound_34143", + "mw": 205.26 + }, + { + "smiles": 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"mw": 370.67 + }, + { + "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O", + "cid": 34217, + "name": "Compound_34217", + "mw": 247.47 + }, + { + "smiles": "CCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", + "cid": 34219, + "name": "Compound_34219", + "mw": 354.56 + }, + { + "smiles": "CC(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O", + "cid": 34221, + "name": "Compound_34221", + "mw": 250.32 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CC=N2)C", + "cid": 34222, + "name": "Compound_34222", + "mw": 157.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)C=O)C", + "cid": 34224, + "name": "Compound_34224", + "mw": 134.18 + }, + { + "smiles": "CC1=CC(=CC(=C1)C=O)C", + "cid": 34225, + "name": "Compound_34225", + "mw": 134.18 + }, + { + "smiles": "CC1=CC(=CC=C1)NCC#N", + "cid": 34226, + "name": "Compound_34226", + "mw": 146.19 + }, + { + "smiles": "COC1=CC=CC=C1NCC#N", + "cid": 34227, + "name": "Compound_34227", + "mw": 162.19 + }, + { + "smiles": "C1=CN=CC=C1CC(=O)O", + "cid": 34228, + "name": "Compound_34228", + "mw": 137.14 + }, + 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"C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu]", + "cid": 34237, + "name": "Compound_34237", + "mw": 1091.86 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O", + "cid": 34238, + "name": "Compound_34238", + "mw": 876.84 + }, + { + "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2)N)Cl)Cl)N", + "cid": 34239, + "name": "Compound_34239", + "mw": 269.13 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC#N", + "cid": 34240, + "name": "Compound_34240", + "mw": 159.19 + }, + { + "smiles": "COC1=CC=CC(=C1)C=CC#N", + "cid": 34241, + "name": "Compound_34241", + "mw": 159.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C=CC#N", + "cid": 34242, + "name": "Compound_34242", + "mw": 143.19 + }, + { + "smiles": "C1=CC(=CC=C1C=CC#N)Cl", + "cid": 34243, + "name": "Compound_34243", + "mw": 163.61 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)OC1=CC=CC(=C1)C(C)(C)C", + "cid": 34244, + "name": "Compound_34244", + "mw": 277.41 + }, + { + "smiles": "CCCCCN(CCCCC)C(=O)OC1=CC=CC(=C1)C(C)(C)C", + "cid": 34245, + "name": "Compound_34245", + "mw": 333.52 + }, + { + "smiles": "CCCCCCN(CCCCCC)C(=O)OC1=CC=CC(=C1)C(C)(C)C", + "cid": 34246, + "name": "Compound_34246", + "mw": 361.57 + }, + { + "smiles": "CC(=O)NCCC1=CSC2=C1C=C(C=C2)OC", + "cid": 34247, + "name": "Compound_34247", + "mw": 249.33 + }, + { + "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)O.[Cl-]", + "cid": 34248, + "name": "Compound_34248", + "mw": 257.79 + }, + { + "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)O", + "cid": 34249, + "name": "Compound_34249", + "mw": 221.32 + }, + { + "smiles": "C[NH+](C)CCC1=CSC2=C1C=C(C=C2)OC.[Cl-]", + "cid": 34250, + "name": "Compound_34250", + "mw": 271.81 + }, + { + "smiles": "CN(C)CCC1=CSC2=C1C=C(C=C2)OC", + "cid": 34251, + "name": "Compound_34251", + "mw": 235.35 + }, + { + "smiles": "C1CNC(N1)C(C(F)(F)F)(F)F", + "cid": 34252, + "name": "Compound_34252", + "mw": 190.11 + }, + { + "smiles": "CCNC1=CN(N=C1)C2=NC3=CC=CC=C3S2", + "cid": 34253, + "name": "Compound_34253", + "mw": 244.32 + }, + { + "smiles": "C=CC1=C(C=CC=C1Cl)Cl", + "cid": 34254, + "name": "Compound_34254", + "mw": 173.04 + }, + { + "smiles": "CCCC(=O)C[N+](C)(C)C.[I-]", + "cid": 34255, + "name": "Compound_34255", + "mw": 271.14 + }, + { + "smiles": "CCCCCC(C)CC(C)CC(C)C(=O)O", + "cid": 34257, + "name": "Compound_34257", + "mw": 228.38 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)CCBr.[Br-]", + "cid": 34258, + "name": "Compound_34258", + "mw": 401.97 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCBr)CCBr", + "cid": 34259, + "name": "Compound_34259", + "mw": 321.06 + }, + { + "smiles": "CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC", + "cid": 34260, + "name": "Compound_34260", + "mw": 356.55 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Br)O.C1=CC(=C(C(=C1)Br)O)Br.C1=CC(=C(C=C1O)Br)Br.C1=CC(=C(C=C1Br)Br)O.C1=C(C=C(C=C1Br)Br)O", + "cid": 34263, + "name": "Compound_34263", + "mw": 1259.53 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Br)O", + "cid": 34264, + "name": "Compound_34264", + "mw": 251.9 + }, + { + "smiles": "CCCCCCCCCCCl.CCCCCCCCC(C)Cl.CCCCCCCC(CC)Cl", + "cid": 34265, + "name": "Compound_34265", + "mw": 530.19 + }, + { + "smiles": "CCCCCCCCC(C)Cl", + "cid": 34266, + "name": "Compound_34266", + "mw": 176.73 + }, + { + "smiles": "CCCCCCCCCCCCCl.CCCCCCCCCCC(C)Cl.CCCCCCCCCC(CC)Cl", + "cid": 34267, + "name": "Compound_34267", + "mw": 614.36 + }, + { + "smiles": "CCCCCCCCCC(CC)Cl", + "cid": 34268, + "name": "Compound_34268", + "mw": 204.78 + }, + { + "smiles": "CCCCCC(=O)N(CC(C)C)CC(C)C", + "cid": 34269, + "name": "Compound_34269", + "mw": 227.39 + }, + { + "smiles": "COP(=S)([O-])OC.[K+]", + "cid": 34270, + "name": "Compound_34270", + "mw": 180.21 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 34271, + "name": "Compound_34271", + "mw": 256.26 + }, + { + "smiles": "C1=CC=C(C=C1)CCCON=O", + "cid": 34272, + "name": "Compound_34272", + "mw": 165.19 + }, + { + "smiles": "CCCCCCN(C)N=O", + "cid": 34273, + "name": "Compound_34273", + "mw": 144.22 + }, + { + "smiles": "C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl", + "cid": 34274, + "name": "Compound_34274", + "mw": 360.24 + }, + { + "smiles": "C12C3C(C(C1=O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 34275, + "name": "Compound_34275", + "mw": 394.9 + }, + { + "smiles": "C12C3C(C(C1O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 34276, + "name": "Compound_34276", + "mw": 396.91 + }, + { + "smiles": "CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C", + "cid": 34277, + "name": "Compound_34277", + "mw": 418.62 + }, + { + "smiles": "C1CC[NH+](CC1)CCNC(=O)OCCC2=CC=CC=C2.[Cl-]", + "cid": 34278, + "name": "Compound_34278", + "mw": 312.84 + }, + { + "smiles": "C1CCN(CC1)CCNC(=O)OCCC2=CC=CC=C2", + "cid": 34279, + "name": "Compound_34279", + "mw": 276.38 + }, + { + "smiles": "COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCCCCC#N", + "cid": 34280, + "name": "Compound_34280", + "mw": 329.36 + }, + { + "smiles": "CC1=CC(=C(O1)C)C(=O)NC2=CC=CC=C2", + "cid": 34281, + "name": "Compound_34281", + "mw": 215.25 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCC4=CC=CC=C4", + "cid": 34282, + "name": "Compound_34282", + "mw": 400.48 + }, + { + "smiles": "C=CC(=CCl)Cl", + "cid": 34284, + "name": "Compound_34284", + "mw": 122.98 + }, + { + "smiles": "C(=C/Cl)\\C=C\\Cl", + "cid": 34285, + "name": "Compound_34285", + "mw": 122.98 + }, + { + "smiles": "CC1=C(C=CO1)S", + "cid": 34286, + "name": "Compound_34286", + "mw": 114.17 + }, + { + "smiles": "CN(C)C1=CC=CC(=C1)C=O", + "cid": 34288, + "name": "Compound_34288", + "mw": 149.19 + }, + { + "smiles": "CN(C)C1=CC=CC=C1C=O", + "cid": 34289, + "name": "Compound_34289", + "mw": 149.19 + }, + { + "smiles": "CC1=CCC2CC1(C2(C)C)S", + "cid": 34290, + "name": "Compound_34290", + "mw": 168.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC(=O)C4=CC5=C3C2=CC=C5", + "cid": 34291, + "name": "Compound_34291", + "mw": 280.33 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)O", + "cid": 34292, + "name": "Compound_34292", + "mw": 286.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(C(C5=CC=C4)O)O", + "cid": 34293, + "name": "Compound_34293", + "mw": 286.33 + }, + { + "smiles": "CC1=C(SC=C1)C.CC1=CC(=CS1)C", + "cid": 34294, + "name": "Compound_34294", + "mw": 224.39 + }, + { + "smiles": "CC1=C(SC=C1)C", + "cid": 34295, + "name": "Compound_34295", + "mw": 112.2 + }, + { + "smiles": "CC1=CC(=CS1)C", + "cid": 34296, + "name": "Compound_34296", + "mw": 112.2 + }, + { + "smiles": "C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC", + "cid": 34298, + "name": "Compound_34298", + "mw": 724.97 + }, + { + "smiles": "CC1CC(C2C1CCC2)C(=O)O", + "cid": 34299, + "name": "Compound_34299", + "mw": 168.24 + }, + { + "smiles": "CCNC(CC(=O)OC)C(=O)O", + "cid": 34300, + "name": "Compound_34300", + "mw": 175.18 + }, + { + "smiles": "CCNC(CC(=O)N(CC)CC)C(=O)O", + "cid": 34301, + "name": "Compound_34301", + "mw": 216.28 + }, + { + "smiles": "CCN(CC)C(=O)CC(C(=O)O)NCCC1=CC=CC=C1", + "cid": 34302, + "name": "Compound_34302", + "mw": 292.38 + }, + { + "smiles": "CCCCCC1=CC(=C(C=C1)O)CCCCC", + "cid": 34303, + "name": "Compound_34303", + "mw": 234.38 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl", + "cid": 34304, + "name": "Compound_34304", + "mw": 239.1 + }, + { + "smiles": "CC(C)CCCCCOC(=O)CS", + "cid": 34306, + "name": "Compound_34306", + "mw": 204.34 + }, + { + "smiles": "CCCCCCCCCC1=CC(=CC=C1)OCC", + "cid": 34307, + "name": "Compound_34307", + "mw": 248.41 + }, + { + "smiles": "C1=C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 34308, + "name": "Compound_34308", + "mw": 335.27 + }, + { + "smiles": "CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", + "cid": 34309, + "name": "Compound_34309", + "mw": 327.38 + }, + { + "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)C8=CC=CC=C8", + "cid": 34310, + "name": "Compound_34310", + "mw": 622.76 + }, + { + "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C8=CC=CC=C8", + "cid": 34311, + "name": "Compound_34311", + "mw": 636.78 + }, + { + "smiles": "C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N", + "cid": 34312, + "name": "Compound_34312", + "mw": 252.27 + }, + { + "smiles": "CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C", + "cid": 34313, + "name": "Compound_34313", + "mw": 229.28 + }, + { + "smiles": "C[NH+](C)C1=CC=CC2=NC3=C(C=C21)C(=CC=C3)[N+](=O)[O-].[Cl-]", + "cid": 34314, + "name": "Compound_34314", + "mw": 303.75 + }, + { + "smiles": "CN(C)C1=CC=CC2=NC3=C(C=C21)C(=CC=C3)[N+](=O)[O-]", + "cid": 34315, + "name": "Compound_34315", + "mw": 267.29 + }, + { + "smiles": "C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl", + "cid": 34316, + "name": "Compound_34316", + "mw": 490.88 + }, + { + "smiles": "C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", + "cid": 34317, + "name": "Compound_34317", + "mw": 417.96 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N", + "cid": 34318, + "name": "Compound_34318", + "mw": 222.16 + }, + { + "smiles": "CNCC(C1=CNC2=CC=CC=C21)O", + "cid": 34319, + "name": "Compound_34319", + "mw": 190.25 + }, + { + "smiles": "CCCCCCCCC=CC", + "cid": 34320, + "name": "Compound_34320", + "mw": 154.3 + }, + { + "smiles": "C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=C(C1=C43)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 34321, + "name": "Compound_34321", + "mw": 382.24 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Br)Br.C1=CC(=C(C=C1Br)Br)Br.C1=C(C=C(C=C1Br)Br)Br", + "cid": 34325, + "name": "Compound_34325", + "mw": 944.41 + }, + { + "smiles": "C1CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", + "cid": 34327, + "name": "Compound_34327", + "mw": 204.27 + }, + { + "smiles": "C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 34328, + "name": "Compound_34328", + "mw": 424.54 + }, + { + "smiles": "CN(C(=O)OC1=CC=CC2=CC=CC=C21)P(=S)(OC)OC", + "cid": 34329, + "name": "Compound_34329", + "mw": 325.33 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)P(=S)(OC)OC", + "cid": 34330, + "name": "Compound_34330", + "mw": 317.35 + }, + { + "smiles": "CCOP(=S)(N(C)C(=O)OC1=CC=CC(=C1)C(C)C)OCC", + "cid": 34331, + "name": "Compound_34331", + "mw": 345.4 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)P(=S)(OC)OC", + "cid": 34332, + "name": "Compound_34332", + "mw": 333.35 + }, + { + "smiles": "CCOP(=S)(N(C)C(=O)OC1=CC=CC=C1OC(C)C)OCC", + "cid": 34333, + "name": "Compound_34333", + "mw": 361.4 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)P(=S)(OC)OC)C", + "cid": 34334, + "name": "Compound_34334", + "mw": 345.36 + }, + { + "smiles": "CC1CC(=O)C(=C1C)C", + "cid": 34335, + "name": "Compound_34335", + "mw": 124.18 + }, + { + "smiles": "CC1=C(OC=C1)C.CC1=CC=C(O1)C.CC1=CC(=CO1)C.CC1=COC=C1C", + "cid": 34336, + "name": "Compound_34336", + "mw": 384.52 + }, + { + "smiles": "CC1=C(OC=C1)C", + "cid": 34337, + "name": "Compound_34337", + "mw": 96.13 + }, + { + "smiles": "CC1=COC=C1C", + "cid": 34338, + "name": "Compound_34338", + "mw": 96.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C(=C(C=C3)Cl)Cl", + "cid": 34339, + "name": "Compound_34339", + "mw": 236.1 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC(=C2)C#N", + "cid": 34340, + "name": "Compound_34340", + "mw": 179.22 + }, + { + "smiles": "C1=CC=C2C=C3C=C(C=CC3=CC2=C1)C#N", + "cid": 34341, + "name": "Compound_34341", + "mw": 203.24 + }, + { + "smiles": "CC1=C(C(=C(C=C1)Br)Br)C", + "cid": 34343, + "name": "Compound_34343", + "mw": 263.96 + }, + { + "smiles": "CC1=C(C(=C(C=C1)Br)C)Br", + "cid": 34344, + "name": "Compound_34344", + "mw": 263.96 + }, + { + "smiles": "CC1=CC(=C(C(=C1)Br)Br)C", + "cid": 34345, + "name": "Compound_34345", + "mw": 263.96 + }, + { + "smiles": "CC1=CC(=CC(=C1C)Br)Br", + "cid": 34346, + "name": "Compound_34346", + "mw": 263.96 + }, + { + "smiles": "CC1=CC(=C(C=C1C)Br)Br", + "cid": 34347, + "name": "Compound_34347", + "mw": 263.96 + }, + { + "smiles": "C1CCC[NH+](CC1)C2CSSC2.C(=O)(C(=O)[O-])O", + "cid": 34349, + "name": "Compound_34349", + "mw": 293.41 + }, + { + "smiles": "C1CCCN(CC1)C2CSSC2", + "cid": 34350, + "name": "Compound_34350", + "mw": 203.38 + }, + { + "smiles": "CN1C(=O)C2=C(C1=O)CCCC2", + "cid": 34357, + "name": "Compound_34357", + "mw": 165.19 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=CC=C2C", + "cid": 34358, + "name": "Compound_34358", + "mw": 210.28 + }, + { + "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN", + "cid": 34359, + "name": "Compound_34359", + "mw": 226.23 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)I)I", + "cid": 34360, + "name": "Compound_34360", + "mw": 422.0 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N[C@H]2C(C([C@H](CO2)O)O)O", + "cid": 34361, + "name": "Compound_34361", + "mw": 267.28 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)Cl)C(=O)C3=C1N=CC=C3.[Cl-]", + "cid": 34363, + "name": "Compound_34363", + "mw": 352.27 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C(=O)C3=C1N=CC=C3", + "cid": 34364, + "name": "Compound_34364", + "mw": 315.8 + }, + { + "smiles": "C1CCN=C(NC1)N[N+](=O)[O-]", + "cid": 34366, + "name": "Compound_34366", + "mw": 158.16 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl", + "cid": 34367, + "name": "Compound_34367", + "mw": 258.7 + }, + { + "smiles": "CCCCCCCCCC1CC(=O)OC1=O", + "cid": 34369, + "name": "Compound_34369", + "mw": 226.32 + }, + { + "smiles": "CCCCCCC1=NCCN1", + "cid": 34370, + "name": "Compound_34370", + "mw": 154.26 + }, + { + "smiles": "CC1C2CCC(C2)C1CN(C)C(=O)C3=CC=C(C=C3)Cl", + "cid": 34371, + "name": "Compound_34371", + "mw": 291.82 + }, + { + "smiles": "CCCC[NH2+]CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", + "cid": 34372, + "name": "Compound_34372", + "mw": 273.85 + }, + { + "smiles": "CCCCNCC1C2CCC(C1=O)(C2(C)C)C", + "cid": 34373, + "name": "Compound_34373", + "mw": 237.39 + }, + { + "smiles": "CCC[NH2+]CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", + "cid": 34374, + "name": "Compound_34374", + "mw": 259.82 + }, + { + "smiles": "CCCNCC1C2CCC(C1=O)(C2(C)C)C", + "cid": 34375, + "name": "Compound_34375", + "mw": 223.36 + }, + { + "smiles": "CC[NH+](CC)CC1C2CCC(C1=O)(C2(C)C)C.[Cl-]", + "cid": 34376, + "name": "Compound_34376", + "mw": 273.85 + }, + { + "smiles": "CCN(CC)CC1C2CCC(C1=O)(C2(C)C)C", + "cid": 34377, + "name": "Compound_34377", + "mw": 237.39 + }, + { + "smiles": "CC1(CCC([C@@]23C1[C@@H](C([C@@]45C2CC[C@H](C4O)C(=C)C5=O)(OC3)O)O)O)C", + "cid": 34378, + "name": "Compound_34378", + "mw": 364.44 + }, + { + "smiles": "C[N+](C)(CC1CCCCC1O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4O.[Br-].[Br-]", + "cid": 34379, + "name": "Compound_34379", + "mw": 710.59 + }, + { + "smiles": "C(C(C(Cl)(Cl)Cl)(F)F)(C(F)(F)F)(F)F", + "cid": 34382, + "name": "Compound_34382", + "mw": 287.39 + }, + { + "smiles": "C(C(C(F)(F)Cl)(F)Cl)(C(F)(F)Cl)(F)F", + "cid": 34383, + "name": "Compound_34383", + "mw": 287.39 + }, + { + "smiles": "C(C(C(F)(F)Cl)(F)Cl)(C(F)(F)F)(F)Cl", + "cid": 34384, + "name": "Compound_34384", + "mw": 287.39 + }, + { + "smiles": "C1=C2C=C(C=C(C2=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 34385, + "name": "Compound_34385", + "mw": 308.16 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", + "cid": 34386, + "name": "Compound_34386", + "mw": 370.36 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34388, + "name": "Compound_34388", + "mw": 350.33 + }, + { + "smiles": "COC1=CC=CC=C1C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34389, + "name": "Compound_34389", + "mw": 350.33 + }, + { + "smiles": "CCOC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34390, + "name": "Compound_34390", + "mw": 338.32 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34391, + "name": "Compound_34391", + "mw": 338.32 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C=CC3=CC=C(C=C3)Cl)N=C1", + "cid": 34396, + "name": "Compound_34396", + "mw": 354.75 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C=CC3=CC(=C(C=C3)Cl)Cl)N=C1", + "cid": 34397, + "name": "Compound_34397", + "mw": 389.19 + }, + { + "smiles": "COC1=CC=CC(=C1)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34398, + "name": "Compound_34398", + "mw": 350.33 + }, + { + "smiles": "COC1=CC=CC(=C1OC)C=CC(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34399, + "name": "Compound_34399", + "mw": 380.36 + }, + { + "smiles": "CC(=CC1=CC(=CC=C1)Cl)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34401, + "name": "Compound_34401", + "mw": 368.78 + }, + { + "smiles": "CC(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34404, + "name": "Compound_34404", + "mw": 379.33 + }, + { + "smiles": "CC(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34405, + "name": "Compound_34405", + "mw": 379.33 + }, + { + "smiles": "CC(=CC1=CC=CC=C1OC)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34406, + "name": "Compound_34406", + "mw": 364.36 + }, + { + "smiles": "CC(C)OC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34408, + "name": "Compound_34408", + "mw": 352.35 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34409, + "name": "Compound_34409", + "mw": 352.35 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34410, + "name": "Compound_34410", + "mw": 366.37 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34411, + "name": "Compound_34411", + "mw": 366.37 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", + "cid": 34412, + "name": "Compound_34412", + "mw": 400.39 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"cid": 34420, + "name": "Compound_34420", + "mw": 373.16 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34421, + "name": "Compound_34421", + "mw": 373.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])Br", + "cid": 34422, + "name": "Compound_34422", + "mw": 373.16 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC(=C(C=C3)Cl)Cl)N=C1", + "cid": 34423, + "name": "Compound_34423", + "mw": 363.16 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])N=C1", + "cid": 34424, + "name": "Compound_34424", + "mw": 373.71 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34425, + "name": "Compound_34425", + "mw": 324.29 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34426, + "name": "Compound_34426", + "mw": 324.29 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34427, + "name": "Compound_34427", + "mw": 324.29 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34428, + "name": "Compound_34428", + "mw": 338.32 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34429, + "name": "Compound_34429", + "mw": 334.33 + }, + { + "smiles": "C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=CO3)N=C1", + "cid": 34430, + "name": "Compound_34430", + "mw": 284.23 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", + "cid": 34431, + "name": "Compound_34431", + "mw": 344.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]", + "cid": 34432, + "name": "Compound_34432", + "mw": 362.3 + }, + { + "smiles": "COC1=CC(=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])OC", + "cid": 34433, + "name": "Compound_34433", + "mw": 354.32 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]", + "cid": 34434, + "name": "Compound_34434", + "mw": 354.32 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)C(=O)O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O", + "cid": 34435, + "name": "Compound_34435", + "mw": 498.4 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1N", + "cid": 34436, + "name": "Compound_34436", + "mw": 151.21 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C2)C[NH3+].[Cl-]", + "cid": 34437, + "name": "Compound_34437", + "mw": 215.68 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C2)CN", + "cid": 34438, + "name": "Compound_34438", + "mw": 179.22 + }, + { + "smiles": "C1C(OC2=C1C=C(C=C2)Cl)C[NH3+].[Cl-]", + "cid": 34439, + "name": "Compound_34439", + "mw": 220.1 + }, + { + "smiles": "C1C(OC2=C1C=C(C=C2)Cl)CN", + "cid": 34440, + "name": "Compound_34440", + "mw": 183.64 + }, + { + "smiles": "CC1=C2C=CCC2=CC=C1", + "cid": 34442, + "name": "Compound_34442", + "mw": 130.19 + }, + { + "smiles": "C1CON2C1OC3=C(C2=O)C=C(C=C3)Cl", + "cid": 34443, + "name": "Compound_34443", + "mw": 225.63 + }, + { + "smiles": "C1=CC(=CC=C1N=NC2=CC(=O)NC(=O)N2)O", + "cid": 34444, + "name": "Compound_34444", + "mw": 232.2 + }, + { + "smiles": "CC1CC2N(O1)C(=O)C3=C(O2)C=CC(=C3)Cl", + "cid": 34445, + "name": "Compound_34445", + "mw": 239.66 + }, + { + "smiles": "CCN1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)CC", + "cid": 34446, + "name": "Compound_34446", + "mw": 378.66 + }, + { + "smiles": "CC(C)N1CCN(CC1)C(=S)SSC(=S)N2CCN(CC2)C(C)C", + "cid": 34447, + "name": "Compound_34447", + "mw": 406.71 + }, + { + "smiles": "CC(C)N1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C(C)C", + "cid": 34448, + "name": "Compound_34448", + "mw": 434.77 + }, + { + "smiles": "C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)OC1=CC=CC=C1.[Br-].[Br-]", + "cid": 34451, + "name": "Compound_34451", + "mw": 504.25 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCC(C)O", + "cid": 34453, + "name": "Compound_34453", + "mw": 286.46 + }, + { + "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=CC=C1)C", + "cid": 34454, + "name": "Compound_34454", + "mw": 206.29 + }, + { + "smiles": "CC1=C(C2=CC3=CC=CC=C3C=C2C=C1)C", + "cid": 34455, + "name": "Compound_34455", + "mw": 206.29 + }, + { + "smiles": "CCCC(=O)NC1=C(C=C(C(=C1I)C(CC)C(=O)O)I)I", + "cid": 34456, + "name": "Compound_34456", + "mw": 627.0 + }, + { + "smiles": "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O", + "cid": 34457, + "name": "Compound_34457", + "mw": 646.65 + }, + { + "smiles": "COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC", + "cid": 34458, + "name": "Compound_34458", + "mw": 339.39 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OC", + "cid": 34459, + "name": "Compound_34459", + "mw": 265.36 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OCC", + "cid": 34460, + "name": "Compound_34460", + "mw": 279.38 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)CC(=O)NN)CN(CC)CC", + "cid": 34461, + "name": "Compound_34461", + "mw": 293.41 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)CC(=O)NN)OC(C)C", + "cid": 34462, + "name": "Compound_34462", 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"CC1=CN=C(C=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3", + "cid": 34470, + "name": "Compound_34470", + "mw": 444.56 + }, + { + "smiles": "CN(C)C(=O)C(=O)C1=CNC2=CC=CC=C21", + "cid": 34471, + "name": "Compound_34471", + "mw": 216.24 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CCNN=C(N)N)Cl", + "cid": 34472, + "name": "Compound_34472", + "mw": 247.13 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CCCNN=C(N)N)Cl", + "cid": 34473, + "name": "Compound_34473", + "mw": 261.16 + }, + { + "smiles": "CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br", + "cid": 34474, + "name": "Compound_34474", + "mw": 322.0 + }, + { + "smiles": "CCN(C(=O)C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", + "cid": 34475, + "name": "Compound_34475", + "mw": 363.8 + }, + { + "smiles": "CC(=NOC(=O)NC)SCCC#N", + "cid": 34476, + "name": "Compound_34476", + "mw": 201.25 + }, + { + "smiles": "CCC(C)C(CN1CCCCCC1)C2=C(C=CC(=C2)Cl)OCC", + "cid": 34477, + "name": "Compound_34477", + "mw": 337.94 + }, + { + "smiles": "CCOC(=O)COC1=C(C2=C(C=C1)SN=N2)Cl", 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"CN(C)N=NC1=CC=C(C=C1)C(=O)OC", + "cid": 34487, + "name": "Compound_34487", + "mw": 207.23 + }, + { + "smiles": "CN(C(=O)CSP(=S)(C)OC)C(=O)OC", + "cid": 34488, + "name": "Compound_34488", + "mw": 271.3 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC=C1OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 34489, + "name": "Compound_34489", + "mw": 424.37 + }, + { + "smiles": "CN(C)CC1=C(C=CC=C1OC)OC", + "cid": 34490, + "name": "Compound_34490", + "mw": 195.26 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC=C1OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 34491, + "name": "Compound_34491", + "mw": 452.42 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC=C1OC)OC", + "cid": 34492, + "name": "Compound_34492", + "mw": 223.32 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(F)(F)F)C(F)(F)F", + "cid": 34493, + "name": "Compound_34493", + "mw": 232.09 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", + "cid": 34494, + "name": "Compound_34494", + "mw": 246.11 + }, + 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"CCCC(=O)N(CC)C1=C(C=C(C(=C1I)CC(=O)O)I)I", + "cid": 34503, + "name": "Compound_34503", + "mw": 627.0 + }, + { + "smiles": "CCCC(=O)N(CCC)C1=C(C=C(C(=C1I)CC(=O)O)I)I", + "cid": 34504, + "name": "Compound_34504", + "mw": 641.03 + }, + { + "smiles": "CCCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)CCC", + "cid": 34505, + "name": "Compound_34505", + "mw": 655.05 + }, + { + "smiles": "CCCC(=O)N(CC1=CC=CC=C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I", + "cid": 34506, + "name": "Compound_34506", + "mw": 689.07 + }, + { + "smiles": "CC(C)N(C1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O", + "cid": 34507, + "name": "Compound_34507", + "mw": 385.42 + }, + { + "smiles": "C1CCC(C(C1)[NH+]2CCOCC2)OC(=O)NC3=CC=CC=C3Cl.[Cl-]", + "cid": 34508, + "name": "Compound_34508", + "mw": 375.3 + }, + { + "smiles": "C1CCC(C(C1)N2CCOCC2)OC(=O)NC3=CC=CC=C3Cl", + "cid": 34509, + "name": "Compound_34509", + "mw": 338.84 + }, + { + "smiles": "C1CCC(C(C1)[NH+]2CCOCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl.[Cl-]", + "cid": 34510, + "name": "Compound_34510", + "mw": 409.74 + }, + { + "smiles": "C1CCC(C(C1)N2CCOCC2)OC(=O)NC3=C(C=CC=C3Cl)Cl", + "cid": 34511, + "name": "Compound_34511", + "mw": 373.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", + "cid": 34512, + "name": "Compound_34512", + "mw": 389.32 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCCC2N3CCOCC3", + "cid": 34513, + "name": "Compound_34513", + "mw": 352.86 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", + "cid": 34514, + "name": "Compound_34514", + "mw": 368.91 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCCC2N3CCOCC3", + "cid": 34515, + "name": "Compound_34515", + "mw": 332.44 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2[NH+]3CCOCC3)C.[Cl-]", + "cid": 34516, + "name": "Compound_34516", + "mw": 382.93 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2N3CCOCC3)C", + "cid": 34517, + "name": "Compound_34517", + "mw": 346.47 + }, + { + "smiles": "C[C@]12CC[C@@H]3C4=C(CCN3[C@@H]1CC[C@@]2(C#C)O)C=C(C=C4)OC5CCCC5", + "cid": 34518, + "name": "Compound_34518", + "mw": 365.52 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)N=C(N)N=C(N)N", + "cid": 34519, + "name": "Compound_34519", + "mw": 205.26 + }, + { + "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[N+](C)(C)[O-]", + "cid": 34520, + "name": "Compound_34520", + "mw": 285.39 + }, + { + "smiles": "CC1=CC(=CC=C1)N2CC(OC2=O)CO", + "cid": 34521, + "name": "Compound_34521", + "mw": 207.23 + }, + { + "smiles": "CC(=O)CCCC(=O)C1=CC=C(C=C1)F", + "cid": 34523, + "name": "Compound_34523", + "mw": 208.23 + }, + { + "smiles": "C#CCCC(C[NH+]1CCOCC1)C(=O)C2=CC=C(C=C2)F.[Cl-]", + "cid": 34524, + "name": "Compound_34524", + "mw": 325.81 + }, + { + "smiles": "C#CCCC(CN1CCOCC1)C(=O)C2=CC=C(C=C2)F", + "cid": 34525, + "name": "Compound_34525", + "mw": 289.35 + }, + { + "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C", + "cid": 34526, + "name": "Compound_34526", + "mw": 305.34 + }, + { + "smiles": 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"CC1=CC=C(C=C1)N=NC2=CC=CC=C2C", + "cid": 34546, + "name": "Compound_34546", + "mw": 210.28 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=CC=CC=C2C)C", + "cid": 34547, + "name": "Compound_34547", + "mw": 224.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C)C", + "cid": 34548, + "name": "Compound_34548", + "mw": 224.31 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)C)C)C", + "cid": 34549, + "name": "Compound_34549", + "mw": 238.33 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)N=NC2=CC=CC=C2)C", + "cid": 34550, + "name": "Compound_34550", + "mw": 224.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC=C2C)C", + "cid": 34551, + "name": "Compound_34551", + "mw": 224.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2C)C)C", + "cid": 34552, + "name": "Compound_34552", + "mw": 238.33 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=C(C=C(C=C2C)C)C", + "cid": 34553, + "name": "Compound_34553", + "mw": 238.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N=NC2=C(C=CC=C2C)C", + "cid": 34554, + 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"CC1=CC=CC=C1N=NC2=C(C=C(C=C2)OC)C", + "cid": 34563, + "name": "Compound_34563", + "mw": 240.31 + }, + { + "smiles": "COC1=CC(=C(C=C1)N=NC2=CC=CC=C2)OC", + "cid": 34564, + "name": "Compound_34564", + "mw": 242.28 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC=CC=C2OC", + "cid": 34565, + "name": "Compound_34565", + "mw": 242.28 + }, + { + "smiles": "COC1=C(C(=CC=C1)OC)N=NC2=CC=CC=C2", + "cid": 34566, + "name": "Compound_34566", + "mw": 242.28 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=C(C=C(C=C2)OC)OC", + "cid": 34567, + "name": "Compound_34567", + "mw": 256.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)OC)OC", + "cid": 34568, + "name": "Compound_34568", + "mw": 256.31 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=C(C=CC=C2OC)OC", + "cid": 34569, + "name": "Compound_34569", + "mw": 256.31 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=C(C=CC=C2OC)OC", + "cid": 34570, + "name": "Compound_34570", + "mw": 256.31 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=CC=C(C=C2)OC", + "cid": 34571, + "name": "Compound_34571", + "mw": 256.3 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=C(C=C(C=C2)OC)C", + "cid": 34572, + "name": "Compound_34572", + "mw": 270.33 + }, + { + "smiles": "COC1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)OC)OC)OC", + "cid": 34573, + "name": "Compound_34573", + "mw": 302.33 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=CC=C2", + "cid": 34574, + "name": "Compound_34574", + "mw": 241.25 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 34575, + "name": "Compound_34575", + "mw": 241.25 + }, + { + "smiles": "COC1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 34576, + "name": "Compound_34576", + "mw": 257.25 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 34577, + "name": "Compound_34577", + "mw": 271.28 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)OC", + "cid": 34578, + "name": "Compound_34578", + "mw": 271.28 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N", + "cid": 34580, + "name": "Compound_34580", + "mw": 335.48 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1C3=CC=CC=C3", + "cid": 34581, + "name": "Compound_34581", + "mw": 208.3 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2C[NH+]3CCC2CC3.[Cl-]", + "cid": 34582, + "name": "Compound_34582", + "mw": 331.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CN3CCC2CC3", + "cid": 34583, + "name": "Compound_34583", + "mw": 294.78 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CN3CCC2CC3", + "cid": 34584, + "name": "Compound_34584", + "mw": 260.34 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CN3CCC2CC3", + "cid": 34585, + "name": "Compound_34585", + "mw": 274.36 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)Cl)Cl", + "cid": 34586, + "name": "Compound_34586", + "mw": 253.08 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1C)N)C", + "cid": 34587, + "name": "Compound_34587", + "mw": 264.37 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(=O)N1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]", + "cid": 34588, + "name": "Compound_34588", + "mw": 344.89 + }, + { + "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 34589, + "name": "Compound_34589", + "mw": 308.43 + }, + { + "smiles": "CC(C)C1=NC=CN=C1", + "cid": 34590, + "name": "Compound_34590", + "mw": 122.17 + }, + { + "smiles": "CC(C)CC1=NC=CN=C1", + "cid": 34591, + "name": "Compound_34591", + "mw": 136.2 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F.[Cl-]", + "cid": 34593, + "name": "Compound_34593", + "mw": 360.85 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F", + "cid": 34594, + "name": "Compound_34594", + "mw": 324.39 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F.[Cl-]", + "cid": 34595, + "name": "Compound_34595", + "mw": 346.82 + }, + { + "smiles": "CN(C)CCN1C2=C(CCCC2)C3=C(C=CC=C31)C(F)(F)F", + "cid": 34596, + "name": "Compound_34596", + "mw": 310.36 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=C(CCCC3)C4=C(C=CC=C42)C(F)(F)F.Cl.Cl", + "cid": 34597, + "name": "Compound_34597", + "mw": 452.39 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=C(CCCC3)C4=C(C=CC=C42)C(F)(F)F", + "cid": 34598, + "name": "Compound_34598", + "mw": 379.47 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3C4=C2C5=CC=CC=C5SC4C(F)(F)F.Cl.Cl", + "cid": 34599, + "name": "Compound_34599", + "mw": 518.48 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C3=CC=CC=C3C4=C2C5=CC=CC=C5SC4C(F)(F)F", + "cid": 34600, + "name": "Compound_34600", + "mw": 445.55 + }, + { + "smiles": "C1CC=C(CCC(=C1)Cl)Cl", + "cid": 34601, + "name": "Compound_34601", + "mw": 177.07 + }, + { + "smiles": "CCOC(=O)CNC(C)CC1=CC(=CC=C1)C(F)(F)F", + "cid": 34602, + "name": "Compound_34602", + "mw": 289.3 + }, + { + "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Al+3]", + "cid": 34603, + "name": "Compound_34603", + "mw": 338.18 + }, + { + "smiles": "CC1=C[N+](=C(N1C2=CC(=C(C=C2)Cl)Cl)Cl)C(C)C.[Cl-]", + "cid": 34604, + "name": "Compound_34604", + "mw": 340.08 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCI)CCI", + "cid": 34607, + "name": "Compound_34607", + "mw": 401.03 + }, + { + "smiles": "C1CC(CCC1O)Cl", + "cid": 34609, + "name": "Compound_34609", + "mw": 134.61 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=CC=C3)O.[Cl-]", + "cid": 34610, + "name": "Compound_34610", + "mw": 331.8 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=CC=C3)O", + "cid": 34611, + "name": "Compound_34611", + "mw": 295.34 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)C[NH+](C)C.[Cl-]", + "cid": 34612, + "name": "Compound_34612", + "mw": 345.83 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)CN(C)C", + "cid": 34613, + "name": "Compound_34613", + "mw": 309.37 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)Cl)O.[Cl-]", + "cid": 34614, + "name": "Compound_34614", + "mw": 366.24 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)Cl)O", + "cid": 34615, + "name": "Compound_34615", + "mw": 329.78 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)OC)O.[Cl-]", + "cid": 34616, + "name": "Compound_34616", + "mw": 361.83 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)OC)O", + "cid": 34617, + "name": "Compound_34617", + "mw": 325.36 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC(=C(C=C3)OC)OC)O.[Cl-]", + "cid": 34618, + "name": "Compound_34618", + "mw": 391.85 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC(=C(C=C3)OC)OC)O", + "cid": 34619, + "name": "Compound_34619", + "mw": 355.39 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=C(C=C(C=C3)OC)OC)O.[Cl-]", + "cid": 34620, + "name": "Compound_34620", + "mw": 391.85 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=C(C=C(C=C3)OC)OC)O", + "cid": 34621, + "name": "Compound_34621", + "mw": 355.39 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=CO2)C(C3=CC=CC=C3)O)O.[Cl-]", + "cid": 34622, + "name": "Compound_34622", + "mw": 333.82 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=CO2)C(C3=CC=CC=C3)O)O", + "cid": 34623, + "name": "Compound_34623", + "mw": 297.35 + }, + { + "smiles": "CN(C)C(=O)COC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 34624, + "name": "Compound_34624", + "mw": 295.38 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(C)(C1CC2CC1C=C2)C3=CC=CC=C3.[Br-]", + "cid": 34625, + "name": "Compound_34625", + "mw": 408.42 + }, + { + "smiles": "C=C1CCC(CC1)C(=C)CO", + "cid": 34627, + "name": "Compound_34627", + "mw": 152.24 + }, + { + "smiles": "CC(C)(C(C(F)F)(F)F)O", + "cid": 34628, + "name": "Compound_34628", + "mw": 160.11 + }, + { + "smiles": "CC1CCC(=O)NC1=O", + "cid": 34629, + "name": "Compound_34629", + "mw": 127.14 + }, + { + "smiles": "CCOC(=O)C(CC1COC2=CC=CC=C2O1)C(=O)OCC", + "cid": 34630, + "name": "Compound_34630", + "mw": 308.33 + }, + { + "smiles": "C=CCC1CCCCNC1=O", + "cid": 34631, + "name": "Compound_34631", + "mw": 153.22 + }, + { + "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4.Cl", + "cid": 34632, + "name": "Compound_34632", + "mw": 463.99 + }, + { + "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4", + "cid": 34633, + "name": "Compound_34633", + "mw": 427.53 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)CCO.Cl.Cl", + "cid": 34634, + "name": "Compound_34634", + "mw": 438.4 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)CCO", + "cid": 34635, + "name": "Compound_34635", + "mw": 365.48 + }, + { + "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl", + "cid": 34636, + "name": "Compound_34636", + "mw": 442.41 + }, + { + "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42", + "cid": 34637, + "name": "Compound_34637", + "mw": 369.49 + }, + { + "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl.Cl", + "cid": 34638, + "name": "Compound_34638", + "mw": 476.86 + }, + { + "smiles": "C1CN(CCN1CCO)CC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 34639, + "name": "Compound_34639", + "mw": 403.94 + }, + { + "smiles": "CCC1=CC(=CC(=C1)C(C)(C)C)CC", + "cid": 34640, + "name": "Compound_34640", + "mw": 190.33 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]([C@@H]3C(O2)OC(O3)(C)C)OCC4=CC=CC=C4", + "cid": 34641, + "name": "Compound_34641", + "mw": 434.51 + }, + { + "smiles": "C([C@@H](C=O)NC(=O)O)SSC[C@@H](C(=O)O)NC=O", + "cid": 34642, + "name": "Compound_34642", + "mw": 296.33 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CC(=O)O)Cl", + "cid": 34643, + "name": "Compound_34643", + "mw": 210.62 + }, + { + "smiles": "C(CCNCCCN)CNCCC[NH3+].[Cl-]", + "cid": 34644, + "name": "Compound_34644", + "mw": 238.81 + }, + { + "smiles": "CC1CCC(C(=O)C1)C(=C)C", + "cid": 34645, + "name": "Compound_34645", + "mw": 152.24 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)OC)NC(C)C", + "cid": 34647, + "name": "Compound_34647", + "mw": 239.32 + }, + { + "smiles": "CC(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", + "cid": 34648, + "name": "Compound_34648", + "mw": 255.79 + }, + { + "smiles": "CC(C)NCC(C1=CC=C(C=C1)C2CC2)O", + "cid": 34649, + "name": "Compound_34649", + "mw": 219.33 + }, + { + "smiles": "CCC(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", + "cid": 34650, + "name": "Compound_34650", + "mw": 269.82 + }, + { + "smiles": "CCC(C)NCC(C1=CC=C(C=C1)C2CC2)O", + "cid": 34651, + "name": "Compound_34651", + "mw": 233.35 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.[Cl-]", + "cid": 34652, + "name": "Compound_34652", + "mw": 269.82 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC=C(C=C1)C2CC2)O", + "cid": 34653, + "name": "Compound_34653", + "mw": 233.35 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)N)C(=O)O", + "cid": 34655, + "name": "Compound_34655", + "mw": 179.22 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)O)C(=O)O", + "cid": 34656, + "name": "Compound_34656", + "mw": 180.2 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)OC)C(=O)O", + "cid": 34657, + "name": "Compound_34657", + "mw": 194.23 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)Cl)C(=O)O", + "cid": 34658, + "name": "Compound_34658", + "mw": 198.65 + }, + { + "smiles": "C[NH+](C)CCN(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 34659, + "name": "Compound_34659", + "mw": 276.81 + }, + { + "smiles": "CN(C)CCN(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 34660, + "name": "Compound_34660", + "mw": 240.35 + }, + { + "smiles": "C1=C(C=C(C=C1O)O)CO", + "cid": 34661, + "name": "Compound_34661", + "mw": 140.14 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)[NH3+].[Cl-]", + "cid": 34662, + "name": "Compound_34662", + "mw": 220.7 + }, + { + "smiles": "CCCC(CCCC(=O)O)O", + "cid": 34663, + "name": "Compound_34663", + "mw": 160.21 + }, + { + "smiles": "CN[NH3+].[N+](=O)([O-])[O-]", + "cid": 34664, + "name": "Compound_34664", + "mw": 109.08 + }, + { + "smiles": "C1=C(N=C(S1)N)CC(=O)O", + "cid": 34665, + "name": "Compound_34665", + "mw": 158.18 + }, + { + "smiles": "CC(C)COCCOCCOCCO", + "cid": 34666, + "name": "Compound_34666", + "mw": 206.28 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)Br", + "cid": 34667, + "name": "Compound_34667", + "mw": 236.45 + }, + { + "smiles": "CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)O", + "cid": 34668, + "name": "Compound_34668", + "mw": 422.58 + }, + { + "smiles": "C(N)(P(=O)(O)O)P(=O)(O)O", + "cid": 34669, + "name": "Compound_34669", + "mw": 191.02 + }, + { + "smiles": "CC=C(C)C=CCC(=C)C", + "cid": 34671, + "name": "Compound_34671", + "mw": 136.24 + }, + { + "smiles": "CCC(=CC=CC(=C)C)C", + "cid": 34672, + "name": "Compound_34672", + "mw": 136.24 + }, + { + "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.Cl", + "cid": 34673, + "name": "Compound_34673", + "mw": 348.9 + }, + { + "smiles": "CC(C)(C)NCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", + "cid": 34674, + "name": "Compound_34674", + "mw": 312.44 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2CS(=O)(=O)O)N)C=C1S(=O)(=O)O", + "cid": 34675, + "name": "Compound_34675", + "mw": 317.34 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1[NH3+].[Cl-]", + "cid": 34676, + "name": "Compound_34676", + "mw": 183.68 + }, + { + "smiles": "C1CC2=CC=CC=C2CC1N", + "cid": 34677, + "name": "Compound_34677", + "mw": 147.22 + }, + { + "smiles": "CC1=CC(=C(C=C1)Br)Br.CC1=C(C(=CC=C1)Br)Br.CC1=CC(=CC(=C1)Br)Br.CC1=C(C=CC(=C1)Br)Br.CC1=C(C=CC=C1Br)Br", + "cid": 34678, + "name": "Compound_34678", + "mw": 1249.66 + }, + { + "smiles": "CC1=CC(=C(C=C1)Br)Br", + "cid": 34679, + "name": "Compound_34679", + "mw": 249.93 + }, + { + "smiles": "CC1=C(C(=CC=C1)Br)Br", + "cid": 34680, + "name": "Compound_34680", + "mw": 249.93 + }, + { + "smiles": "CC1=C(C=CC=C1Br)Br", + "cid": 34681, + "name": "Compound_34681", + "mw": 249.93 + }, + { + "smiles": "CO[C@@H]1C[C@@]23C(CC[NH+]2CCC4=C3CC(=O)OC4)C=C1.[Br-]", + "cid": 34682, + "name": "Compound_34682", + "mw": 356.26 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)CC", + "cid": 34683, + "name": "Compound_34683", + "mw": 281.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=NC=C3", + "cid": 34684, + "name": "Compound_34684", + "mw": 265.32 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=C2CC[NH3+])C3=CC=CC=C3.[Cl-]", + "cid": 34685, + "name": "Compound_34685", + "mw": 303.79 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=C2CCN)C3=CC=CC=C3", + "cid": 34686, + "name": "Compound_34686", + "mw": 267.33 + }, + { + "smiles": "C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O", + "cid": 34687, + "name": "Compound_34687", + "mw": 292.29 + }, + { + "smiles": "CCCCCCCCl.CCCCCC(C)Cl.CCCCC(CC)Cl.CCCC(CCC)Cl", + "cid": 34688, + "name": "Compound_34688", + "mw": 538.6 + }, + { + "smiles": "CCCC(CCC)Cl", + "cid": 34689, + "name": "Compound_34689", + "mw": 134.65 + }, + { + "smiles": "CCCCC(CC)Cl", + "cid": 34690, + "name": "Compound_34690", + "mw": 134.65 + }, + { + "smiles": "CCCCCC(C)Cl", + "cid": 34691, + "name": "Compound_34691", + "mw": 134.65 + }, + { + "smiles": "CC1=CC=C(C=C1)[N+](=O)[O-].C1=CC=C(C(=C1)N)[N+](=O)[O-].C1=CC(=CC(=C1)[N+](=O)[O-])N.N", + "cid": 34692, + "name": "Compound_34692", + "mw": 430.42 + }, + { + "smiles": "C1CC=CC=CC=C1", + "cid": 34695, + "name": "Compound_34695", + "mw": 106.17 + }, + { + "smiles": "C1C=CCC=CC=C1", + "cid": 34696, + "name": "Compound_34696", + "mw": 106.17 + }, + { + "smiles": "CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 34697, + "name": "Compound_34697", + "mw": 390.46 + }, + { + "smiles": "COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O", + "cid": 34698, + "name": "Compound_34698", + "mw": 656.66 + }, + { + "smiles": "C1CC=C=CC1.C1CC=CC=C1.C1C=CCC=C1", + "cid": 34699, + "name": "Compound_34699", + "mw": 240.39 + }, + { + "smiles": "C1CC=C=CC1", + "cid": 34700, + "name": "Compound_34700", + "mw": 80.13 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)Cl", + "cid": 34702, + "name": "Compound_34702", + "mw": 161.03 + }, + { + "smiles": "C(C(Cl)(Cl)Cl)OC1=NC(=NC(=N1)OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl", + "cid": 34703, + "name": "Compound_34703", + "mw": 523.24 + }, + { + "smiles": "CCCCCCCCCCON", + "cid": 34704, + "name": "Compound_34704", + "mw": 173.3 + }, + { + "smiles": "COC1=CC=CC=C1OC(C(=O)O)OC2=CC=CC=C2OC", + "cid": 34705, + "name": "Compound_34705", + "mw": 304.3 + }, + { + "smiles": "C1=CC(=CC=C1OC(C(=O)O)OC2=CC=C(C=C2)Cl)Cl", + "cid": 34706, + "name": "Compound_34706", + "mw": 313.14 + }, + { + "smiles": "CCC1(CC(CO1)O)CC", + "cid": 34707, + "name": "Compound_34707", + "mw": 144.21 + }, + { + "smiles": "CC(C)CC1(CC(CO1)O)C", + "cid": 34708, + "name": "Compound_34708", + "mw": 158.24 + }, + { + "smiles": "CCCC1(CC(CO1)O)C", + "cid": 34709, + "name": "Compound_34709", + "mw": 144.21 + }, + { + "smiles": "CCCCC1(CC(CO1)O)C", + "cid": 34710, + "name": "Compound_34710", + "mw": 158.24 + }, + { + "smiles": "CCCC1(CC(CO1)O)CCC", + "cid": 34711, + "name": "Compound_34711", + "mw": 172.27 + }, + { + "smiles": "CC(C)C1(CC(CO1)O)C(C)C", + "cid": 34712, + "name": "Compound_34712", + "mw": 172.27 + }, + { + "smiles": "CCCCCCCCCC1(CC(CO1)O)C", + "cid": 34713, + "name": "Compound_34713", + "mw": 228.38 + }, + { + "smiles": "CC1C(CC(O1)(C)C)O", + "cid": 34714, + "name": "Compound_34714", + "mw": 130.19 + }, + { + "smiles": "CCC1(CC(OC1(C)C)C)O", + "cid": 34715, + "name": "Compound_34715", + "mw": 158.24 + }, + { + "smiles": "CCC1C(CC(O1)(C)C)O", + "cid": 34716, + "name": "Compound_34716", + "mw": 144.21 + }, + { + "smiles": "CCC1(CC(C(O1)C)O)C", + "cid": 34717, + "name": "Compound_34717", + "mw": 144.21 + }, + { + "smiles": "C1CCC2(C1)CCC(CO2)O", + "cid": 34718, + "name": "Compound_34718", + "mw": 156.22 + }, + { + "smiles": "CC1C(CC2(O1)CCCC2)O", + "cid": 34719, + "name": "Compound_34719", + "mw": 156.22 + }, + { + "smiles": "CCC1CC(C(O1)(C)CC)O", + "cid": 34720, + "name": "Compound_34720", + "mw": 158.24 + }, + { + "smiles": "CCCC1C(CC(O1)(C)C)O", + "cid": 34721, + "name": "Compound_34721", + "mw": 158.24 + }, + { + "smiles": "CC(C)C1C(CC(O1)(C)C)O", + "cid": 34722, + "name": "Compound_34722", + "mw": 158.24 + }, + { + "smiles": "CC1(C(C(C(O1)(C)C)O)O)C", + "cid": 34723, + "name": "Compound_34723", + "mw": 160.21 + }, + { + "smiles": "CC1(C(C(C(O1)(C)C)(O)O)C(=O)N)C", + "cid": 34724, + "name": "Compound_34724", + "mw": 203.24 + }, + { + "smiles": "CC1(C(C(C(O1)(C)C)O)CO)C", + "cid": 34725, + "name": "Compound_34725", + "mw": 174.24 + }, + { + "smiles": "CCC1C(CC(O1)(CC)CC)O", + "cid": 34726, + "name": "Compound_34726", + "mw": 172.27 + }, + { + "smiles": "CCCCC1C(CC(O1)(C)C)O", + "cid": 34727, + "name": "Compound_34727", + "mw": 172.27 + }, + { + "smiles": "CCCC1C(CC(O1)(C)CC)O", + "cid": 34728, + "name": "Compound_34728", + "mw": 172.27 + }, + { + "smiles": "CCCC1(CC(C(O1)CC)O)C", + "cid": 34729, + "name": "Compound_34729", + "mw": 172.27 + }, + { + "smiles": "CC1(CC(C(O1)(C)C)O)C", + "cid": 34730, + "name": "Compound_34730", + "mw": 144.21 + }, + { + "smiles": "CC1(CC(C(O1)(C)C)(C)O)C", + "cid": 34731, + "name": "Compound_34731", + "mw": 158.24 + }, + { + "smiles": "CC1C(C(OC1(C)C)(C)C)O", + "cid": 34732, + "name": "Compound_34732", + "mw": 158.24 + }, + { + "smiles": "CCC1(CC(C(O1)(C)C)O)CC", + "cid": 34733, + "name": "Compound_34733", + "mw": 172.27 + }, + { + "smiles": "CCC1(CC(C(O1)(CC)CC)O)CC", + "cid": 34734, + "name": "Compound_34734", + "mw": 200.32 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=C(C=CC(=C2)Cl)C=CC(=O)O", + "cid": 34735, + "name": "Compound_34735", + "mw": 369.73 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2[NH+]3CCCC3)C.[Cl-]", + "cid": 34736, + "name": "Compound_34736", + "mw": 366.93 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)OC2CCCCC2N3CCCC3)C", + "cid": 34737, + "name": "Compound_34737", + "mw": 330.47 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]", + "cid": 34738, + "name": "Compound_34738", + "mw": 354.88 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCCC2N3CCOCC3", + "cid": 34739, + "name": "Compound_34739", + "mw": 318.42 + }, + { + "smiles": "CC1COCC1O", + "cid": 34740, + "name": "Compound_34740", + "mw": 102.13 + }, + { + "smiles": "CC1CC(CO1)O", + "cid": 34741, + "name": "Compound_34741", + "mw": 102.13 + }, + { + "smiles": "CC1C(CCO1)O", + "cid": 34742, + "name": "Compound_34742", + "mw": 102.13 + }, + { + "smiles": "CCCCCC1C(CC(O1)C)O", + "cid": 34743, + "name": "Compound_34743", + "mw": 172.27 + }, + { + "smiles": "CC1(CC(CO1)O)C", + "cid": 34744, + "name": "Compound_34744", + "mw": 116.16 + }, + { + "smiles": "C1=CC(=C(C=C1N)[NH3+])O.[Cl-]", + "cid": 34745, + "name": "Compound_34745", + "mw": 160.6 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)CCl", + "cid": 34746, + "name": "Compound_34746", + "mw": 300.79 + }, + { + "smiles": "CC(C(C(C(C(C=O)O)O)O)O)O", + "cid": 34747, + "name": "Compound_34747", + "mw": 194.18 + }, + { + "smiles": "CCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC.[I-].[I-]", + "cid": 34748, + "name": "Compound_34748", + "mw": 496.17 + }, + { + "smiles": "COC(=N)CCCCCCC(=N)OC", + "cid": 34750, + "name": "Compound_34750", + "mw": 200.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O", + "cid": 34751, + "name": "Compound_34751", + "mw": 457.43 + }, + { + "smiles": "CCCC=CCC(=O)O", + "cid": 34752, + "name": "Compound_34752", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)OOC(=O)C3=CC=CC4=CC=CC=C43", + "cid": 34753, + "name": "Compound_34753", + "mw": 342.35 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CCC3=CC=CC=C3)OC", + "cid": 34754, + "name": "Compound_34754", + "mw": 297.4 + }, + { + "smiles": "C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O", + "cid": 34755, + "name": "Compound_34755", + "mw": 398.45 + }, + { + "smiles": "CC1=CC2=C(C=C1C)SC(=N2)N", + "cid": 34757, + "name": "Compound_34757", + "mw": 178.26 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCCC2", + "cid": 34758, + "name": "Compound_34758", + "mw": 275.35 + }, + { + "smiles": "C1COCCN1C(=O)COC2=CC=C(C=C2)C=NO", + "cid": 34759, + "name": "Compound_34759", + "mw": 264.28 + }, + { + "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCOCC2", + "cid": 34760, + "name": "Compound_34760", + "mw": 278.31 + }, + { + "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCCCCC2", + "cid": 34761, + "name": "Compound_34761", + "mw": 290.36 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCOCC2", + "cid": 34762, + "name": "Compound_34762", + "mw": 263.29 + }, + { + "smiles": "CC(C)CCCCCCCOC(=O)C(=C)C", + "cid": 34763, + "name": "Compound_34763", + "mw": 226.36 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C(=CC=C3)N(C(=O)C4=CC=CC=C4)O", + "cid": 34764, + "name": "Compound_34764", + "mw": 301.35 + }, + { + "smiles": "CC(=O)ON(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C4=CC=CC=C4", + "cid": 34765, + "name": "Compound_34765", + "mw": 343.38 + }, + { + "smiles": "CCSCC1=CC=CC=C1OC(=O)NC", + "cid": 34766, + "name": "Compound_34766", + "mw": 225.31 + }, + { + "smiles": "CCOC(=O)N1CCC(=O)CC1", + "cid": 34767, + "name": "Compound_34767", + "mw": 171.2 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N", + "cid": 34768, + "name": "Compound_34768", + "mw": 347.22 + }, + { + "smiles": "CC1CC(C(O1)C)O", + "cid": 34769, + "name": "Compound_34769", + "mw": 116.16 + }, + { + "smiles": "CCCC1CC(C(O1)CCC)O", + "cid": 34770, + "name": "Compound_34770", + "mw": 172.27 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1C[NH2+]CCC3=CC=C(C=C3)O.[Cl-]", + "cid": 34771, + "name": "Compound_34771", + "mw": 331.84 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O", + "cid": 34772, + "name": "Compound_34772", + "mw": 295.38 + }, + { + "smiles": "CCC1(CC(CO1)O)C", + "cid": 34773, + "name": "Compound_34773", + "mw": 130.19 + }, + { + "smiles": "CCC1(CC(C(O1)(C)CC)O)C", + "cid": 34774, + "name": "Compound_34774", + "mw": 172.27 + }, + { + "smiles": "C[NH2+]CC(C1=CC=C(C=C1)C2CC2)O.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 34775, + "name": "Compound_34775", + "mw": 370.52 + }, + { + "smiles": "CNCC(C1=CC=C(C=C1)C2CC2)O", + "cid": 34776, + "name": "Compound_34776", + "mw": 191.27 + }, + { + "smiles": "C1=CC(=CC(=C1)C=O)C=O", + "cid": 34777, + "name": "Compound_34777", + "mw": 134.13 + }, + { + "smiles": "CC1=C2C(=CSC2=CC=C1)C", + "cid": 34778, + "name": "Compound_34778", + "mw": 162.26 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=CC=C4)O)SC2)C(=O)O", + "cid": 34780, + "name": "Compound_34780", + "mw": 462.51 + }, + { + "smiles": "COC1=C2CCC[C@@H](C2=C(C=C1)Cl)[NH3+].[Cl-]", + "cid": 34782, + "name": "Compound_34782", + "mw": 248.15 + }, + { + "smiles": "COC1=C2CCC[C@@H](C2=C(C=C1)Cl)N", + "cid": 34783, + "name": "Compound_34783", + "mw": 211.69 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)[NH3+].[Cl-]", + "cid": 34784, + "name": "Compound_34784", + "mw": 248.15 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)N", + "cid": 34785, + "name": "Compound_34785", + "mw": 211.69 + }, + { + "smiles": "C[NH+](C)[C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34786, + "name": "Compound_34786", + "mw": 276.21 + }, + { + "smiles": "CN(C)[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34787, + "name": "Compound_34787", + "mw": 239.75 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34788, + "name": "Compound_34788", + "mw": 276.21 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34789, + "name": "Compound_34789", + "mw": 239.75 + }, + { + "smiles": "C[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34790, + "name": "Compound_34790", + "mw": 262.18 + }, + { + "smiles": "CN[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34791, + "name": "Compound_34791", + "mw": 225.72 + }, + { + "smiles": "C[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34792, + "name": "Compound_34792", + "mw": 262.18 + }, + { + "smiles": "CNC1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34793, + "name": "Compound_34793", + "mw": 225.72 + }, + { + "smiles": "CC[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34794, + "name": "Compound_34794", + "mw": 276.21 + }, + { + "smiles": "CCN[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34795, + "name": "Compound_34795", + "mw": 239.75 + }, + { + "smiles": "CC[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 34796, + "name": "Compound_34796", + "mw": 276.21 + }, + { + "smiles": "CCNC1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 34797, + "name": "Compound_34797", + "mw": 239.75 + }, + { + "smiles": "CC[NH2+]C1CCCC2=C1C=CC=C2OC.[Cl-]", + "cid": 34798, + "name": "Compound_34798", + "mw": 241.76 + }, + { + "smiles": "CCNC1CCCC2=C1C=CC=C2OC", + "cid": 34799, + "name": "Compound_34799", + "mw": 205.3 + }, + { + "smiles": "CC[NH2+][C@H]1CCCC2=C1C=CC=C2OC.[Cl-]", + "cid": 34800, + "name": "Compound_34800", + "mw": 241.76 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC", + "cid": 34801, + "name": "Compound_34801", + "mw": 321.33 + }, + { + "smiles": "C(C[As](Cl)Cl)Cl", + "cid": 34802, + "name": "Compound_34802", + "mw": 209.34 + }, + { + "smiles": "C(CNC1=NC(=NC(=N1)Cl)NCCCO)CO", + "cid": 34803, + "name": "Compound_34803", + "mw": 261.71 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C=O", + "cid": 34804, + "name": "Compound_34804", + "mw": 194.23 + }, + { + "smiles": "CC=CCC=CC(=O)C", + "cid": 34805, + "name": "Compound_34805", + "mw": 124.18 + }, + { + "smiles": "CCOCC(=O)NC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C", + "cid": 34806, + "name": "Compound_34806", + "mw": 297.35 + }, + { + "smiles": "C[NH+](C)CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 34807, + "name": "Compound_34807", + "mw": 319.83 + }, + { + "smiles": "CN(C)CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2", + "cid": 34808, + "name": "Compound_34808", + "mw": 283.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C(C3=C2O)O", + "cid": 34809, + "name": "Compound_34809", + "mw": 210.23 + }, + { + "smiles": "CCC1=CC(=CC(=C1)OC(=O)NC)CC", + "cid": 34810, + "name": "Compound_34810", + "mw": 207.27 + }, + { + "smiles": "CCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCC.[Cl-].[Cl-]", + "cid": 34811, + "name": "Compound_34811", + "mw": 585.74 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 34813, + "name": "Compound_34813", + "mw": 694.1 + }, + { + "smiles": "CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC.[I-].[I-]", + "cid": 34815, + "name": "Compound_34815", + "mw": 680.63 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCC.[I-].[I-]", + "cid": 34816, + "name": "Compound_34816", + "mw": 708.68 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCN(C)C.[Cl-]", + "cid": 34817, + "name": "Compound_34817", + "mw": 379.03 + }, + { + "smiles": "CCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCC.[I-].[I-]", + "cid": 34819, + "name": "Compound_34819", + "mw": 624.52 + }, + { + "smiles": "CCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCC.[I-].[I-]", + "cid": 34821, + "name": "Compound_34821", + "mw": 652.57 + }, + { + "smiles": "CC[NH+](CC)CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1.[Cl-]", + "cid": 34823, + "name": "Compound_34823", + "mw": 358.96 + }, + { + "smiles": "CCN(CC)CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", + "cid": 34824, + "name": "Compound_34824", + "mw": 322.5 + }, + { + "smiles": "CC(CN1CC2=CC=CC=C2CCC3=CC=CC=C3C1)[NH+](C)C.[Cl-]", + "cid": 34825, + "name": "Compound_34825", + "mw": 344.93 + }, + { + "smiles": "CC(CN1CC2=CC=CC=C2CCC3=CC=CC=C3C1)N(C)C", + "cid": 34826, + "name": "Compound_34826", + "mw": 308.47 + }, + { + "smiles": "C=CCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", + "cid": 34827, + "name": "Compound_34827", + "mw": 263.38 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC=C2CC[NH3+].[Cl-]", + "cid": 34828, + "name": "Compound_34828", + "mw": 243.76 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC=C2CCN", + "cid": 34829, + "name": "Compound_34829", + "mw": 207.3 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC=C2CC(=O)O", + "cid": 34830, + "name": "Compound_34830", + "mw": 222.26 + }, + { + "smiles": "CC(C)(C)C1=C(SC=C1)C(C)(C)C.CC(C)(C)C1=CC=C(S1)C(C)(C)C.CC(C)(C)C1=CSC=C1C(C)(C)C", + "cid": 34831, + "name": "Compound_34831", + "mw": 589.08 + }, + { + "smiles": "CC(C)(C)C1=C(SC=C1)C(C)(C)C", + "cid": 34832, + "name": "Compound_34832", + "mw": 196.36 + }, + { + "smiles": "CC(C)(C)C1=CC=C(S1)C(C)(C)C", + "cid": 34833, + "name": "Compound_34833", + "mw": 196.36 + }, + { + "smiles": "CC(C)(C)C1=CSC=C1C(C)(C)C", + "cid": 34834, + "name": "Compound_34834", + "mw": 196.36 + }, + { + "smiles": "C1CCN(CC1)C2=NC(=NC(=N2)N)CN3CCC4=CC=CC=C4C3", + "cid": 34835, + "name": "Compound_34835", + "mw": 324.43 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CC3=NC(=NC(=N3)N4CCOCC4)N", + "cid": 34836, + "name": "Compound_34836", + "mw": 326.4 + }, + { + "smiles": "C1CCN(CC1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", + "cid": 34837, + "name": "Compound_34837", + "mw": 324.43 + }, + { + "smiles": "C1CCN(C1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", + "cid": 34838, + "name": "Compound_34838", + "mw": 310.41 + }, + { + "smiles": "CN1CCN(CC1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N", + "cid": 34839, + "name": "Compound_34839", + "mw": 339.45 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)C3=NC(=NC(=N3)N)CN4CCN(CC4)C5=CC=CC=C5", + "cid": 34840, + "name": "Compound_34840", + "mw": 401.52 + }, + { + "smiles": "CN(C)CCCN1CC2=CC=CC=C2CCC3=CC=CC=C3C1", + "cid": 34842, + "name": "Compound_34842", + "mw": 308.47 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)CC3=CC4=C(C=C3)OCO4.Cl.Cl.Cl", + "cid": 34843, + "name": "Compound_34843", + "mw": 491.85 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)CC3=CC4=C(C=C3)OCO4", + "cid": 34844, + "name": "Compound_34844", + "mw": 382.46 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)C3=NC=CC=N3", + "cid": 34845, + "name": "Compound_34845", + "mw": 326.4 + }, + { + "smiles": "C1C[NH+](CC[NH+]1CC[NH2+]C(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4.[Cl-].[Cl-].[Cl-]", + "cid": 34846, + "name": "Compound_34846", + "mw": 526.29 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4", + "cid": 34847, + "name": "Compound_34847", + "mw": 416.91 + }, + { + "smiles": "C1C(=O)NC(=O)N1OCC2=CC=CC=C2", + "cid": 34850, + "name": "Compound_34850", + "mw": 206.2 + }, + { + "smiles": "CC1C(=O)NC(=O)N1OCC2=CC=CC=C2", + "cid": 34851, + "name": "Compound_34851", + "mw": 220.23 + }, + { + "smiles": "CN1C(=O)CN(C1=O)OCC2=CC=C(C=C2)Cl", + "cid": 34852, + "name": "Compound_34852", + "mw": 254.67 + }, + { + "smiles": "C1C(=O)NC(=O)N1OCCOC2=C(C=C(C=C2)Cl)Cl", + "cid": 34853, + "name": "Compound_34853", + "mw": 305.12 + }, + { + "smiles": "C1C(=O)N(C(=O)N1)OCC2=CC=CC=C2", + "cid": 34854, + "name": "Compound_34854", + "mw": 206.2 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC=C2CN(C)C", + "cid": 34855, + "name": "Compound_34855", + "mw": 188.27 + }, + { + "smiles": "CCC1=CC(=C(C=C1)O)C.CCC1=C(C(=CC=C1)O)C.CCC1=C(C=C(C=C1)C)O", + "cid": 34856, + "name": "Compound_34856", + "mw": 408.58 + }, + { + "smiles": "CCC1=CC(=C(C=C1)O)C", + "cid": 34857, + "name": "Compound_34857", + "mw": 136.19 + }, + { + "smiles": "CCC1=C(C(=CC=C1)O)C", + "cid": 34858, + "name": "Compound_34858", + "mw": 136.19 + }, + { + "smiles": "CC1=C2C=C(C3=CC=CC(=C3C2=CC=C1)C)C", + "cid": 34859, + "name": "Compound_34859", + "mw": 220.31 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[I-].[I-]", + "cid": 34860, + "name": "Compound_34860", + "mw": 877.0 + }, + { + "smiles": "CC1=NN=C(S1)SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O", + "cid": 34862, + "name": "Compound_34862", + "mw": 344.44 + }, + { + "smiles": "CN(C)CC(=O)C1=CNC2=CC=CC=C21", + "cid": 34863, + "name": "Compound_34863", + "mw": 202.26 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=CNC3=CC=CC=C32", + "cid": 34864, + "name": "Compound_34864", + "mw": 242.32 + }, + { + "smiles": "C1COCCN1CC(=O)C2=CNC3=CC=CC=C32", + "cid": 34865, + "name": "Compound_34865", + "mw": 244.29 + }, + { + "smiles": "CC(C)(C)C(=O)C(Br)Br", + "cid": 34866, + "name": "Compound_34866", + "mw": 257.95 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].[Cl-]", + "cid": 34867, + "name": "Compound_34867", + "mw": 754.07 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)[NH2+]CCCCCCC(=O)O.[Cl-]", + "cid": 34869, + "name": "Compound_34869", + "mw": 373.92 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O", + "cid": 34870, + "name": "Compound_34870", + "mw": 337.46 + }, + { + "smiles": "CCC1=C(C=CC(=C1)Cl)N", + "cid": 34871, + "name": "Compound_34871", + "mw": 155.63 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)CC(C)CC(=O)O", + "cid": 34872, + "name": "Compound_34872", + "mw": 206.28 + }, + { + "smiles": "CC1=CC2=C(C=CC3=CC=CC=C32)C4=C1C5=CC=CC=C5C=C4", + "cid": 34873, + "name": "Compound_34873", + "mw": 292.38 + }, + { + "smiles": "CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]", + "cid": 34875, + "name": "Compound_34875", + "mw": 412.32 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)N2CCCO2)OC", + "cid": 34876, + "name": "Compound_34876", + "mw": 237.25 + }, + { + "smiles": "C1CC2CCC(C(C1)C2(C3=CC=CC=C3)O)N4CCN(CC4)C5=CC=CC=C5", + "cid": 34877, + "name": "Compound_34877", + "mw": 376.54 + }, + { + "smiles": "C1CCC(CC1)N=C(N)NC2C[NH2+]C2.OS(=O)(=O)[O-]", + "cid": 34878, + "name": "Compound_34878", + "mw": 294.38 + }, + { + "smiles": "C1CCC(CC1)N=C(N)NC2CNC2", + "cid": 34879, + "name": "Compound_34879", + "mw": 196.3 + }, + { + "smiles": "CCOC(=O)C(=CC1=CC=CS1)C(=O)OCC", + "cid": 34880, + "name": "Compound_34880", + "mw": 254.31 + }, + { + "smiles": "CC(C)(C)C(=O)C1=CC(=C(C=C1)OC)OC", + "cid": 34881, + "name": "Compound_34881", + "mw": 222.28 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)CCC(C)C(=O)O", + "cid": 34882, + "name": "Compound_34882", + "mw": 206.28 + }, + { + "smiles": "CC1=CCC2=C(C=CC(=C2C1)C)C", + "cid": 34883, + "name": "Compound_34883", + "mw": 172.27 + }, + { + "smiles": "CC1CC2=C(C=CC(=C2C=C1)C)C", + "cid": 34884, + "name": "Compound_34884", + "mw": 172.27 + }, + { + "smiles": "CC1=CC(=NN(C1=O)CC[N+](C)(C)C)C2=CC=CC=C2.[I-]", + "cid": 34885, + "name": "Compound_34885", + "mw": 399.28 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=C2)[N+](=O)[O-]", + "cid": 34887, + "name": "Compound_34887", + "mw": 193.16 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Br)Br)C(Br)Br", + "cid": 34888, + "name": "Compound_34888", + "mw": 467.78 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)C(Br)(Br)Br", + "cid": 34889, + "name": "Compound_34889", + "mw": 360.83 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Br)(Br)Br)C", + "cid": 34890, + "name": "Compound_34890", + "mw": 388.89 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 34891, + "name": "Compound_34891", + "mw": 597.52 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 34892, + "name": "Compound_34892", + "mw": 611.55 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 34893, + "name": "Compound_34893", + "mw": 625.58 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 34894, + "name": "Compound_34894", + "mw": 673.62 + }, + { + "smiles": "CCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34895, + "name": "Compound_34895", + "mw": 241.51 + }, + { + "smiles": "C(CCl)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34896, + "name": "Compound_34896", + "mw": 275.95 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 34897, + "name": "Compound_34897", + "mw": 344.84 + }, + { + "smiles": "C(CBr)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34898, + "name": "Compound_34898", + "mw": 320.4 + }, + { + "smiles": "C=CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34899, + "name": "Compound_34899", + "mw": 239.49 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NC)CC", + "cid": 34900, + "name": "Compound_34900", + "mw": 166.23 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)N)C(C)(Cl)Cl)(Cl)Cl", + "cid": 34901, + "name": "Compound_34901", + "mw": 289.98 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)NC)C(C)(Cl)Cl)(Cl)Cl", + "cid": 34902, + "name": "Compound_34902", + "mw": 304.01 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(C)(Cl)Cl)C(C)(Cl)Cl", + "cid": 34903, + "name": "Compound_34903", + "mw": 318.03 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)N)C(CCl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 34904, + "name": "Compound_34904", + "mw": 358.87 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34905, + "name": "Compound_34905", + "mw": 255.54 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34906, + "name": "Compound_34906", + "mw": 269.56 + }, + { + "smiles": "CCC(C)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34907, + "name": "Compound_34907", + "mw": 269.56 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34908, + "name": "Compound_34908", + "mw": 283.59 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Br)(Br)Br)C(Br)(Br)Br)Cl", + "cid": 34909, + "name": "Compound_34909", + "mw": 708.07 + }, + { + "smiles": "CC(C)CC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34910, + "name": "Compound_34910", + "mw": 269.56 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34911, + "name": "Compound_34911", + "mw": 255.54 + }, + { + "smiles": "BC#N.CN(C)C", + "cid": 34912, + "name": "Compound_34912", + "mw": 97.96 + }, + { + "smiles": "CC(C)(C1=NC(=NC(=N1)N)N)Cl", + "cid": 34915, + "name": "Compound_34915", + "mw": 187.63 + }, + { + "smiles": "CC(C)CC1=NC(=NC(=N1)N)N", + "cid": 34916, + "name": "Compound_34916", + "mw": 167.22 + }, + { + "smiles": "CCC(C)C1=NC(=NC(=N1)N)N", + "cid": 34917, + "name": "Compound_34917", + "mw": 167.22 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 34918, + "name": "Compound_34918", + "mw": 321.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C1=NC(=NC(=N1)N)N)(Cl)Cl", + "cid": 34919, + "name": "Compound_34919", + "mw": 418.46 + }, + { + "smiles": "C1=CC(=C(C=C1C2=NC(=NC(=N2)N)N)Cl)Cl", + "cid": 34920, + "name": "Compound_34920", + "mw": 256.1 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)N)N", + "cid": 34921, + "name": "Compound_34921", + "mw": 217.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC(=N3)N)N", + "cid": 34922, + "name": "Compound_34922", + "mw": 237.27 + }, + { + "smiles": "CCOCCC1=NC(=NC(=N1)N)N", + "cid": 34923, + "name": "Compound_34923", + "mw": 183.22 + }, + { + "smiles": "CC(=O)CC1=NC(=NC(=N1)N)N", + "cid": 34924, + "name": "Compound_34924", + "mw": 167.17 + }, + { + "smiles": "CCC(=O)CC1=NC(=NC(=N1)N)N", + "cid": 34925, + "name": "Compound_34925", + "mw": 181.2 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)F)NC(C)C", + "cid": 34926, + "name": "Compound_34926", + "mw": 213.26 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)N)Cl", + "cid": 34927, + "name": "Compound_34927", + "mw": 185.62 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)Cl)NCCCCCC", + "cid": 34928, + "name": "Compound_34928", + "mw": 313.88 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)Cl)NCCCCCCCCCCCC", + "cid": 34929, + "name": "Compound_34929", + "mw": 482.2 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)Cl)NCC3=CC=CC=C3", + "cid": 34930, + "name": "Compound_34930", + "mw": 325.8 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)Cl", + "cid": 34931, + "name": "Compound_34931", + "mw": 298.18 + }, + { + "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)Cl)Cl)Cl)Cl", + "cid": 34932, + "name": "Compound_34932", + "mw": 435.53 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)NC3=NC(=NC(=N3)Cl)NC4=CC=CC5=CC=CC=C54", + "cid": 34933, + "name": "Compound_34933", + "mw": 397.87 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(CCC#N)CCC#N)N(CCC#N)CCC#N", + "cid": 34934, + "name": "Compound_34934", + "mw": 337.39 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)C)N", + "cid": 34935, + "name": "Compound_34935", + "mw": 167.17 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)C)NC(=O)C", + "cid": 34936, + "name": "Compound_34936", + "mw": 209.21 + }, + { + "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)N)N", + "cid": 34938, + "name": "Compound_34938", + "mw": 151.13 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C=[N+]=[N-])NCC", + "cid": 34939, + "name": "Compound_34939", + "mw": 207.24 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C(F)(F)F", + "cid": 34940, + "name": "Compound_34940", + "mw": 207.16 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)CCl", + "cid": 34941, + "name": "Compound_34941", + "mw": 187.63 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CCl", + "cid": 34942, + "name": "Compound_34942", + "mw": 235.68 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)CCl)Cl", + "cid": 34943, + "name": "Compound_34943", + "mw": 270.12 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CCl)NCC", + "cid": 34944, + "name": "Compound_34944", + "mw": 215.69 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(Cl)Cl", + "cid": 34945, + "name": "Compound_34945", + "mw": 194.03 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C(Cl)Cl", + "cid": 34946, + "name": "Compound_34946", + "mw": 222.08 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Cl)Cl", + "cid": 34947, + "name": "Compound_34947", + "mw": 270.12 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)Cl)NCC", + "cid": 34948, + "name": "Compound_34948", + "mw": 250.13 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 34949, + "name": "Compound_34949", + "mw": 304.57 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)NN)C(Cl)(Cl)Cl", + "cid": 34950, + "name": "Compound_34950", + "mw": 271.54 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", + "cid": 34951, + "name": "Compound_34951", + "mw": 339.01 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3", + "cid": 34952, + "name": "Compound_34952", + "mw": 380.67 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)Cl)Cl", + "cid": 34953, + "name": "Compound_34953", + "mw": 449.56 + }, + { + "smiles": "CCC(=O)NC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 34954, + "name": "Compound_34954", + "mw": 284.53 + }, + { + "smiles": "CCCCN(CCCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34955, + "name": "Compound_34955", + "mw": 443.03 + }, + { + "smiles": "CC(C)CN(CC(C)C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34956, + "name": "Compound_34956", + "mw": 443.03 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34957, + "name": "Compound_34957", + "mw": 406.91 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 34958, + "name": "Compound_34958", + "mw": 441.36 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34959, + "name": "Compound_34959", + "mw": 441.36 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 34960, + "name": "Compound_34960", + "mw": 475.8 + }, + { + "smiles": "C1=CC(=C(C=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl)Cl", + "cid": 34961, + "name": "Compound_34961", + "mw": 475.8 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34962, + "name": "Compound_34962", + "mw": 510.25 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34963, + "name": "Compound_34963", + "mw": 579.14 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34964, + "name": "Compound_34964", + "mw": 485.81 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Br", + "cid": 34965, + "name": "Compound_34965", + "mw": 485.81 + }, + { + "smiles": "CC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34966, + "name": "Compound_34966", + "mw": 420.94 + }, + { + "smiles": "CC1=CC(=CC=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34967, + "name": "Compound_34967", + "mw": 420.94 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34968, + "name": "Compound_34968", + "mw": 420.94 + }, + { + "smiles": "COC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34969, + "name": "Compound_34969", + "mw": 436.94 + }, + { + "smiles": "COC1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34970, + "name": "Compound_34970", + "mw": 436.94 + }, + { + "smiles": "CCOC1=CC=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34971, + "name": "Compound_34971", + "mw": 450.97 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)[N+](=O)[O-]", + "cid": 34972, + "name": "Compound_34972", + "mw": 451.91 + }, + { + "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34973, + "name": "Compound_34973", + "mw": 420.94 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34974, + "name": "Compound_34974", + "mw": 456.97 + }, + { + "smiles": "C1=CSC(=N1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34975, + "name": "Compound_34975", + "mw": 413.93 + }, + { + "smiles": "C1=CC=NC(=C1)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34976, + "name": "Compound_34976", + "mw": 407.9 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34977, + "name": "Compound_34977", + "mw": 485.01 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34978, + "name": "Compound_34978", + "mw": 500.02 + }, + { + "smiles": "C1(=NC(=NC(=N1)NSC(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34979, + "name": "Compound_34979", + "mw": 480.25 + }, + { + "smiles": "CCCCN(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)SC(Cl)(Cl)Cl", + "cid": 34980, + "name": "Compound_34980", + "mw": 536.35 + }, + { + "smiles": "CC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34981, + "name": "Compound_34981", + "mw": 372.85 + }, + { + "smiles": "CCC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34982, + "name": "Compound_34982", + "mw": 386.88 + }, + { + "smiles": "CC1=NC(=NC(=N1)N)C(Br)Br", + "cid": 34983, + "name": "Compound_34983", + "mw": 281.94 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(Br)Br)C(Br)Br", + "cid": 34984, + "name": "Compound_34984", + "mw": 439.73 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)(C)C)C(Cl)(Cl)Cl", + "cid": 34985, + "name": "Compound_34985", + "mw": 283.59 + }, + { + "smiles": "CCCCCC(CC)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 34986, + "name": "Compound_34986", + "mw": 339.7 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C)(C)CC(C)(C)C)C(Cl)(Cl)Cl", + "cid": 34987, + "name": "Compound_34987", + "mw": 339.7 + }, + { + "smiles": "CCCN(CCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 34988, + "name": "Compound_34988", + "mw": 311.64 + }, + { + "smiles": "CCCCN(CCCC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 34989, + "name": "Compound_34989", + "mw": 339.7 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)C(Cl)(Cl)Cl", + "cid": 34990, + "name": "Compound_34990", + "mw": 303.58 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(CCC#N)CCC#N)C(Cl)(Cl)Cl", + "cid": 34991, + "name": "Compound_34991", + "mw": 333.61 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC=O)C(Cl)(Cl)Cl", + "cid": 34992, + "name": "Compound_34992", + "mw": 255.49 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)C)C(Cl)(Cl)Cl", + "cid": 34993, + "name": "Compound_34993", + "mw": 269.52 + }, + { + "smiles": "CCC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 34994, + "name": "Compound_34994", + "mw": 283.55 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)C(C)C)C(Cl)(Cl)Cl", + "cid": 34995, + "name": "Compound_34995", + "mw": 297.57 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(Cl)(Cl)Cl)C(Cl)Cl", + "cid": 34996, + "name": "Compound_34996", + "mw": 296.37 + }, + { + "smiles": "C1(=NC(=NC(=N1)NO)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34997, + "name": "Compound_34997", + "mw": 346.82 + }, + { + "smiles": "CC(C)(C)CC(C)(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34998, + "name": "Compound_34998", + "mw": 443.03 + }, + { + "smiles": "CC1=NC(=NC(=N1)NSC(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 34999, + "name": "Compound_34999", + "mw": 376.91 + }, + { + "smiles": "C(C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl)Cl", + "cid": 35000, + "name": "Compound_35000", + "mw": 261.93 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 35001, + "name": "Compound_35001", + "mw": 354.61 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC(=NC(=N2)Cl)Cl", + "cid": 35002, + "name": "Compound_35002", + "mw": 334.19 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Br)Br", + "cid": 35003, + "name": "Compound_35003", + "mw": 281.94 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)Br)Br", + "cid": 35004, + "name": "Compound_35004", + "mw": 329.98 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)Br)Br)Cl", + "cid": 35005, + "name": "Compound_35005", + "mw": 364.43 + }, + { + "smiles": "CCCCCCNC1=NC(=NC(=N1)Cl)OC", + "cid": 35006, + "name": "Compound_35006", + "mw": 244.73 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)Cl", + "cid": 35007, + "name": "Compound_35007", + "mw": 236.66 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)OCC(C)C", + "cid": 35008, + "name": "Compound_35008", + "mw": 230.7 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)F", + "cid": 35009, + "name": "Compound_35009", + "mw": 206.18 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)Cl", + "cid": 35010, + "name": "Compound_35010", + "mw": 222.63 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)OC2=CC=CC=C2", + "cid": 35011, + "name": "Compound_35011", + "mw": 250.69 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)N)Br", + "cid": 35012, + "name": "Compound_35012", + "mw": 267.09 + }, + { + "smiles": "CSC1=NC(=NC(=N1)N)Cl", + "cid": 35013, + "name": "Compound_35013", + "mw": 176.63 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)SC", + "cid": 35014, + "name": "Compound_35014", + "mw": 204.69 + }, + { + "smiles": "CSC1=NC(=NC(=N1)NC2=CC=CC=C2)Cl", + "cid": 35015, + "name": "Compound_35015", + "mw": 252.73 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)Cl", + "cid": 35016, + "name": "Compound_35016", + "mw": 238.7 + }, + { + "smiles": "CNC1=NC(=NC(=N1)OC)OC", + "cid": 35017, + "name": "Compound_35017", + "mw": 170.17 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)OC)OC", + "cid": 35018, + "name": "Compound_35018", + "mw": 212.25 + }, + { + "smiles": "COC1=NC(=NC(=N1)NCC2=CC=CC=C2)OC", + "cid": 35019, + "name": "Compound_35019", + "mw": 246.27 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)OC", + "cid": 35020, + "name": "Compound_35020", + "mw": 232.24 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)Br)OC", + "cid": 35021, + "name": "Compound_35021", + "mw": 311.14 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])OC", + "cid": 35022, + "name": "Compound_35022", + "mw": 277.24 + }, + { + "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)OC)OC", + "cid": 35023, + "name": "Compound_35023", + "mw": 246.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCC)OCC", + "cid": 35024, + "name": "Compound_35024", + "mw": 212.25 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)NC2=CC=CC=C2)OCC", + "cid": 35025, + "name": "Compound_35025", + "mw": 260.3 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)OCC", + "cid": 35026, + "name": "Compound_35026", + "mw": 294.74 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)N)OCCC", + "cid": 35027, + "name": "Compound_35027", + "mw": 212.25 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)N)OCC=C", + "cid": 35028, + "name": "Compound_35028", + "mw": 208.22 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCC=C)OCC=C", + "cid": 35029, + "name": "Compound_35029", + "mw": 236.27 + }, + { + "smiles": "CC(C)OC1=NC(=NC(=N1)N)OC(C)C", + "cid": 35030, + "name": "Compound_35030", + "mw": 212.25 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)N)OC3=CC=CC=C3Cl)Cl", + "cid": 35031, + "name": "Compound_35031", + "mw": 349.18 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3Cl)OC4=CC=CC=C4Cl", + "cid": 35032, + "name": "Compound_35032", + "mw": 425.28 + }, + { + "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)N)OC3=CC=C(C=C3)Cl)Cl", + "cid": 35033, + "name": "Compound_35033", + "mw": 349.18 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl", + "cid": 35034, + "name": "Compound_35034", + "mw": 425.28 + }, + { + "smiles": "COC1=NC(=NC(=N1)N)SC", + "cid": 35035, + "name": "Compound_35035", + "mw": 172.21 + }, + { + "smiles": "CSC1=NC(=NC(=N1)N)SC", + "cid": 35036, + "name": "Compound_35036", + "mw": 188.28 + }, + { + "smiles": "CC(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NC(=O)C", + "cid": 35037, + "name": "Compound_35037", + "mw": 312.54 + }, + { + "smiles": "CCN(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)C(=O)C)C(=O)C", + "cid": 35038, + "name": "Compound_35038", + "mw": 368.65 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CBr", + "cid": 35041, + "name": "Compound_35041", + "mw": 280.13 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CBr)NCC", + "cid": 35042, + "name": "Compound_35042", + "mw": 260.14 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(Br)Br", + "cid": 35043, + "name": "Compound_35043", + "mw": 282.93 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C(Br)Br", + "cid": 35044, + "name": "Compound_35044", + "mw": 310.98 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Br)Br)NCC", + "cid": 35045, + "name": "Compound_35045", + "mw": 339.04 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C(Br)(Br)Br", + "cid": 35046, + "name": "Compound_35046", + "mw": 389.88 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)C(Br)(Br)Br", + "cid": 35047, + "name": "Compound_35047", + "mw": 437.92 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Br)(Br)Br)NC3=CC=CC=C3", + "cid": 35048, + "name": "Compound_35048", + "mw": 514.02 + }, + { + "smiles": "C(C1=NC(=NC(=N1)N)N)I", + "cid": 35049, + "name": "Compound_35049", + "mw": 251.03 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CI)NCC", + "cid": 35050, + "name": "Compound_35050", + "mw": 307.14 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(I)I", + "cid": 35051, + "name": "Compound_35051", + "mw": 376.93 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(I)I)NCC", + "cid": 35052, + "name": "Compound_35052", + "mw": 433.04 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NC2=CC=CC=C2)N", + "cid": 35053, + "name": "Compound_35053", + "mw": 215.26 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)N)N)Cl", + "cid": 35054, + "name": "Compound_35054", + "mw": 173.61 + }, + { + "smiles": "C(CCl)C1=NC(=NC(=N1)N)N", + "cid": 35055, + "name": "Compound_35055", + "mw": 173.61 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)N)N)(Cl)Cl", + "cid": 35056, + "name": "Compound_35056", + "mw": 208.05 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)N)N)Cl)Cl", + "cid": 35057, + "name": "Compound_35057", + "mw": 208.05 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)N)N)(Cl)Cl)Cl", + "cid": 35058, + "name": "Compound_35058", + "mw": 242.5 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(C(Cl)Cl)(Cl)Cl", + "cid": 35059, + "name": "Compound_35059", + "mw": 276.94 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)N)C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 35060, + "name": "Compound_35060", + "mw": 311.39 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)N)N)Br)Br", + "cid": 35061, + "name": "Compound_35061", + "mw": 296.95 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)NC2=CC=CC=C2)N", + "cid": 35062, + "name": "Compound_35062", + "mw": 229.29 + }, + { + "smiles": "CC(C(C1=NC(=NC(=N1)N)N)(Cl)Cl)Cl", + "cid": 35063, + "name": "Compound_35063", + "mw": 256.52 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)SC#N)NCC=C", + "cid": 35064, + "name": "Compound_35064", + "mw": 248.31 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)SC#N)NC3=CC=CC=C3", + "cid": 35065, + "name": "Compound_35065", + "mw": 320.38 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N=C=S)NCC", + "cid": 35066, + "name": "Compound_35066", + "mw": 224.29 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)N=C=S)NC(C)C", + "cid": 35067, + "name": "Compound_35067", + "mw": 252.35 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C#N)NC3=CC=CC=C3", + "cid": 35068, + "name": "Compound_35068", + "mw": 288.31 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N)N)Cl", + "cid": 35071, + "name": "Compound_35071", + "mw": 236.67 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)Cl", + "cid": 35072, + "name": "Compound_35072", + "mw": 236.67 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[N+](=O)[O-]", + "cid": 35073, + "name": "Compound_35073", + "mw": 247.22 + }, + { + "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)N", + "cid": 35074, + "name": "Compound_35074", + "mw": 216.25 + }, 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}, + { + "smiles": "C(C(=O)NC1=NC(=NC(=N1)NC(=O)CCl)NC(=O)CCl)Cl", + "cid": 35083, + "name": "Compound_35083", + "mw": 355.57 + }, + { + "smiles": "C1(=NC(=NC(=N1)NC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl", + "cid": 35084, + "name": "Compound_35084", + "mw": 458.9 + }, + { + "smiles": "C1(=NC(=NC(=N1)NC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl", + "cid": 35085, + "name": "Compound_35085", + "mw": 562.24 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC=NC=N2)Cl", + "cid": 35086, + "name": "Compound_35086", + "mw": 206.64 + }, + { + "smiles": "CCNC1=NC=NC(=N1)C", + "cid": 35087, + "name": "Compound_35087", + "mw": 138.17 + }, + { + "smiles": "C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35088, + "name": "Compound_35088", + "mw": 213.46 + }, + { + "smiles": "CCC1=NC(=NC=N1)N", + "cid": 35089, + "name": "Compound_35089", + "mw": 124.15 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=CC=C2)C", + "cid": 35090, + "name": "Compound_35090", + "mw": 200.25 + }, + { + "smiles": "C(C1=NC(=NC(=N1)N)CCl)Cl", + "cid": 35091, + "name": "Compound_35091", + "mw": 193.04 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)CCl)CCl", + "cid": 35092, + "name": "Compound_35092", + "mw": 221.09 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)CCl)CCl", + "cid": 35093, + "name": "Compound_35093", + "mw": 221.09 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)CCl)CCl", + "cid": 35094, + "name": "Compound_35094", + "mw": 269.13 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)CCl)CCl)Cl", + "cid": 35095, + "name": "Compound_35095", + "mw": 303.58 + }, + { + "smiles": "C1(=NC(=NC(=N1)N)C(Cl)Cl)C(Cl)Cl", + "cid": 35096, + "name": "Compound_35096", + "mw": 261.93 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", + "cid": 35097, + "name": "Compound_35097", + "mw": 289.98 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)C(Cl)Cl)C(Cl)Cl", + "cid": 35098, + "name": "Compound_35098", + "mw": 289.98 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)C(Cl)Cl)C(Cl)Cl", + "cid": 35099, + "name": "Compound_35099", + "mw": 338.02 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)C", + "cid": 35100, + "name": "Compound_35100", + "mw": 234.69 + }, + { + "smiles": "CC(C)NC1=NC=NC=N1", + "cid": 35101, + "name": "Compound_35101", + "mw": 138.17 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)NCC)Br", + "cid": 35102, + "name": "Compound_35102", + "mw": 260.14 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Br)NCC=C", + "cid": 35103, + "name": "Compound_35103", + "mw": 258.12 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Br)NC(C)C", + "cid": 35104, + "name": "Compound_35104", + "mw": 260.14 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)Br)NC(C)C", + "cid": 35105, + "name": "Compound_35105", + "mw": 274.17 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Br)N(CC)CC", + "cid": 35106, + "name": "Compound_35106", + "mw": 274.17 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)OC", + "cid": 35107, + "name": "Compound_35107", + "mw": 169.19 + }, + { + "smiles": "CNC1=NC(=NC(=N1)OC)NC", + "cid": 35108, + "name": "Compound_35108", + "mw": 169.19 + }, + { + "smiles": "COC1=NC(=NC(=N1)NC2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 35109, + "name": "Compound_35109", + "mw": 293.33 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCC)NCC", + "cid": 35110, + "name": "Compound_35110", + "mw": 211.27 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)OCC)N(CC)CC", + "cid": 35111, + "name": "Compound_35111", + "mw": 267.38 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)NCC)NCC", + "cid": 35112, + "name": "Compound_35112", + "mw": 225.3 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)OC(C)C)NC(C)C", + "cid": 35113, + "name": "Compound_35113", + "mw": 253.35 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)OC(C)C)N(CC)CC", + "cid": 35114, + "name": "Compound_35114", + "mw": 281.4 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)NCC)NCC", + "cid": 35115, + "name": "Compound_35115", + "mw": 239.32 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCC=C)NCC", + "cid": 35116, + "name": "Compound_35116", + "mw": 223.28 + }, + { + "smiles": "CCCCCOC1=NC(=NC(=N1)N)N", + "cid": 35117, + "name": "Compound_35117", + "mw": 197.24 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCCOCC)NCC", + "cid": 35118, + "name": "Compound_35118", + "mw": 255.32 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=NC(=NC(=N2)N)N", + "cid": 35119, + "name": "Compound_35119", + "mw": 217.23 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)OC3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 35120, + "name": "Compound_35120", + "mw": 355.4 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)N)N)Cl", + "cid": 35121, + "name": "Compound_35121", + "mw": 237.65 + }, + { + "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)N)N)Cl", + "cid": 35122, + "name": "Compound_35122", + "mw": 237.65 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)N)N", + "cid": 35123, + "name": "Compound_35123", + "mw": 248.2 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)SC)N(CC)CC", + "cid": 35124, + "name": "Compound_35124", + "mw": 269.42 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)N)N", + "cid": 35125, + "name": "Compound_35125", + "mw": 171.23 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SCC)NCC", + "cid": 35126, + "name": "Compound_35126", + "mw": 227.34 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)N)N", + "cid": 35127, + "name": "Compound_35127", + "mw": 199.28 + }, + { + "smiles": "C=CCSC1=NC(=NC(=N1)N)N", + "cid": 35128, + "name": "Compound_35128", + "mw": 183.24 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=NC(=NC(=N2)N)N", + "cid": 35129, + "name": "Compound_35129", + "mw": 233.3 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)N", + "cid": 35130, + "name": "Compound_35130", + "mw": 219.27 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)SC3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 35131, + "name": "Compound_35131", + "mw": 371.47 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SCC#N)NCC", + "cid": 35132, + "name": "Compound_35132", + "mw": 238.32 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SCC#N)NC(C)C", + "cid": 35133, + "name": "Compound_35133", + "mw": 252.35 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)SC#N)NC(C)C", + "cid": 35135, + "name": "Compound_35135", + "mw": 252.35 + }, + { + "smiles": "C(#N)SC1=NC(=NC(=N1)N)N", + "cid": 35136, + "name": "Compound_35136", + "mw": 168.19 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC#N)NCC", + "cid": 35137, + "name": "Compound_35137", + "mw": 224.29 + }, + { + "smiles": "C1=NC=NC(=N1)CCl", + "cid": 35138, + "name": "Compound_35138", + "mw": 129.55 + }, + { + "smiles": "C1=NC=NC(=N1)C(Cl)(Cl)Cl", + "cid": 35139, + "name": "Compound_35139", + "mw": 198.44 + }, + { + "smiles": "C1=NC=NC(=N1)CBr", + "cid": 35140, + "name": "Compound_35140", + "mw": 174.0 + }, + { + "smiles": "CC(C1=NC=NC=N1)Cl", + "cid": 35141, + "name": "Compound_35141", + "mw": 143.58 + }, + { + "smiles": "CC(C1=NC=NC=N1)(Cl)Cl", + "cid": 35142, + "name": "Compound_35142", + "mw": 178.02 + }, + { + "smiles": "CC(C)C1=NC=NC=N1", + "cid": 35143, + "name": "Compound_35143", + "mw": 123.16 + }, + { + "smiles": "CC(C)(C1=NC=NC=N1)Cl", + "cid": 35144, + "name": "Compound_35144", + "mw": 157.6 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC=NC=N2", + "cid": 35145, + "name": "Compound_35145", + "mw": 171.2 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC=NC=N2", + "cid": 35146, + "name": "Compound_35146", + "mw": 202.17 + }, + { + "smiles": "CC1=NC(=NC=N1)C(Cl)(Cl)Cl", + "cid": 35147, + "name": "Compound_35147", + "mw": 212.47 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC(=NC=N2)CC3=CC=CC=C3", + "cid": 35148, + "name": "Compound_35148", + "mw": 261.33 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", + "cid": 35149, + "name": "Compound_35149", + "mw": 231.1 + }, + { + "smiles": "C(C1=NC(=NC(=N1)C(Cl)Cl)CCl)Cl", + "cid": 35150, + "name": "Compound_35150", + "mw": 260.94 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)Cl)C(SC)SC", + "cid": 35151, + "name": "Compound_35151", + "mw": 284.24 + }, + { + "smiles": "C(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 35152, + "name": "Compound_35152", + "mw": 364.27 + }, + { + "smiles": "CC1=NC(=NC(=N1)CBr)C", + "cid": 35153, + "name": "Compound_35153", + "mw": 202.05 + }, + { + "smiles": "C(C1=NC(=NC(=N1)CBr)CBr)Br", + "cid": 35154, + "name": "Compound_35154", + "mw": 359.85 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Br)Br)C(Br)Br", + "cid": 35155, + "name": "Compound_35155", + "mw": 438.74 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(Br)Br)C(Br)Br)C(Br)Br", + "cid": 35156, + "name": "Compound_35156", + "mw": 596.53 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 35157, + "name": "Compound_35157", + "mw": 596.54 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C)C", + "cid": 35158, + "name": "Compound_35158", + "mw": 137.19 + }, + { + "smiles": "CC1=NC(=NC(=N1)CCCCl)C", + "cid": 35159, + "name": "Compound_35159", + "mw": 185.66 + }, + { + "smiles": "CCCCC1=NC(=NC(=N1)C)C", + "cid": 35160, + "name": "Compound_35160", + "mw": 165.24 + }, + { + "smiles": "CC1=NC(=NC(=N1)CC(C)C)C", + "cid": 35161, + "name": "Compound_35161", + "mw": 165.24 + }, + { + "smiles": "CC1=NC(=NC(=N1)CCC2=CC=CC=C2)C", + "cid": 35162, + "name": "Compound_35162", + "mw": 213.28 + }, + { + "smiles": "CC1=NC(=NC(=N1)C2=CC=C(C=C2)Cl)C", + "cid": 35163, + "name": "Compound_35163", + "mw": 219.68 + }, + { + "smiles": "CC1=NC(=NC(=N1)C2=CC(=CC=C2)[N+](=O)[O-])C", + "cid": 35164, + "name": "Compound_35164", + "mw": 230.23 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(F)(F)F)C(F)(F)F", + "cid": 35165, + "name": "Compound_35165", + "mw": 245.13 + }, + { + "smiles": "CNC1=NC(=NC(=N1)SC)SC", + "cid": 35166, + "name": "Compound_35166", + "mw": 202.31 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)SC", + "cid": 35167, + "name": "Compound_35167", + "mw": 216.34 + }, + { + "smiles": "CSC1=NC(=NC(=N1)NC2=CC=CC=C2)SC", + "cid": 35168, + "name": "Compound_35168", + "mw": 264.38 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)N)SCC", + "cid": 35169, + "name": "Compound_35169", + "mw": 216.33 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)N)SCCCC", + "cid": 35170, + "name": "Compound_35170", + "mw": 272.44 + }, + { + "smiles": "CCOC(=O)C1=NC(=NC(=N1)N)C(=O)OCC", + "cid": 35172, + "name": "Compound_35172", + "mw": 240.22 + }, + { + "smiles": "CCOC(=O)C1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35173, + "name": "Compound_35173", + "mw": 285.52 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(=O)N", + "cid": 35174, + "name": "Compound_35174", + "mw": 255.49 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N=C=S)N=C=S)Cl", + "cid": 35176, + "name": "Compound_35176", + "mw": 320.79 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)N=C=S)N=C=S)Cl", + "cid": 35177, + "name": "Compound_35177", + "mw": 320.79 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)SC#N)SC#N)Cl", + "cid": 35178, + "name": "Compound_35178", + "mw": 320.79 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)Cl", + "cid": 35187, + "name": "Compound_35187", + "mw": 398.72 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(F)(F)F)C(F)(F)F", + "cid": 35188, + "name": "Compound_35188", + "mw": 293.17 + }, + { + "smiles": "CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 35189, + "name": "Compound_35189", + "mw": 288.56 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 35190, + "name": "Compound_35190", + "mw": 516.08 + }, + { + "smiles": "CC(=O)OCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35191, + "name": "Compound_35191", + "mw": 387.87 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)OC(=O)C", + "cid": 35192, + "name": "Compound_35192", + "mw": 401.89 + }, + { + "smiles": "CC(=O)OC(C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35193, + "name": "Compound_35193", + "mw": 505.23 + }, + { + "smiles": "CC(=O)OC(C)(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35194, + "name": "Compound_35194", + "mw": 415.92 + }, + { + "smiles": "C1CCC(CC1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35195, + "name": "Compound_35195", + "mw": 397.95 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35196, + "name": "Compound_35196", + "mw": 564.12 + }, + { + "smiles": "C1=CC(=CN=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35197, + "name": "Compound_35197", + "mw": 392.89 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C)CC", + "cid": 35198, + "name": "Compound_35198", + "mw": 151.21 + }, + { + "smiles": "CC1=NC(=NC(=N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]", + "cid": 35199, + "name": "Compound_35199", + "mw": 337.3 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(Cl)(Cl)Cl)CC", + "cid": 35200, + "name": "Compound_35200", + "mw": 254.55 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=CC=C3", + "cid": 35201, + "name": "Compound_35201", + "mw": 350.64 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)Cl)Cl", + "cid": 35202, + "name": "Compound_35202", + "mw": 419.53 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)C", + "cid": 35203, + "name": "Compound_35203", + "mw": 378.69 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(C)Br)CC", + "cid": 35204, + "name": "Compound_35204", + "mw": 244.14 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C=C)CC", + "cid": 35205, + "name": "Compound_35205", + "mw": 163.22 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C2=CC=CC=C2)CC", + "cid": 35206, + "name": "Compound_35206", + "mw": 213.28 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(C)OC(=O)C)CC", + "cid": 35207, + "name": "Compound_35207", + "mw": 223.28 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 35208, + "name": "Compound_35208", + "mw": 261.33 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C(C)Cl)C(C)Cl)Cl", + "cid": 35209, + "name": "Compound_35209", + "mw": 268.58 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)Cl", + "cid": 35210, + "name": "Compound_35210", + "mw": 295.77 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C(C)(Cl)Cl)C(C)(Cl)Cl)(Cl)Cl", + "cid": 35211, + "name": "Compound_35211", + "mw": 371.91 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 35212, + "name": "Compound_35212", + "mw": 475.24 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(C(Cl)Cl)(Cl)Cl)C(C(Cl)Cl)(Cl)Cl)C(C(Cl)Cl)(Cl)Cl", + "cid": 35213, + "name": "Compound_35213", + "mw": 578.58 + }, + { + "smiles": "C1(=NC(=NC(=N1)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 35214, + "name": "Compound_35214", + "mw": 681.91 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C(C)Br)C(C)Br)Br", + "cid": 35215, + "name": "Compound_35215", + "mw": 401.93 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)Br", + "cid": 35216, + "name": "Compound_35216", + "mw": 340.22 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)C(C)(Br)Br)C(C)(Br)Br)(Br)Br", + "cid": 35217, + "name": "Compound_35217", + "mw": 638.62 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 35218, + "name": "Compound_35218", + "mw": 275.36 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)CCCCCCCCC)CCCCCCCCC", + "cid": 35219, + "name": "Compound_35219", + "mw": 459.81 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)N)C4=CC=CC=C4", + "cid": 35221, + "name": "Compound_35221", + "mw": 324.39 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]", + "cid": 35222, + "name": "Compound_35222", + "mw": 399.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 35223, + "name": "Compound_35223", + "mw": 399.37 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br)Br", + "cid": 35224, + "name": "Compound_35224", + "mw": 546.06 + }, + { + "smiles": "C1=CC=C(C(=C1)C(CC2=NC(=NC(=N2)CC(C3=CC=CC=C3Cl)O)CC(C4=CC=CC=C4Cl)O)O)Cl", + "cid": 35225, + "name": "Compound_35225", + "mw": 544.87 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CC2=NC(=NC(=N2)CC(C3=C(C=C(C=C3)Cl)Cl)O)CC(C4=C(C=C(C=C4)Cl)Cl)O)O", + "cid": 35226, + "name": "Compound_35226", + "mw": 648.2 + }, + { + "smiles": "CCCCOP(=S)(OCCCC)[S-].CCCCOP(=S)(OCCCC)[S-].[Hg+2]", + "cid": 35227, + "name": "Compound_35227", + "mw": 683.27 + }, + { + "smiles": "CCCCOP(=S)(OCCCC)S", + "cid": 35228, + "name": "Compound_35228", + "mw": 242.35 + }, + { + "smiles": "CCNC1=NC=NC(=N1)N", + "cid": 35229, + "name": "Compound_35229", + "mw": 139.16 + }, + { + "smiles": "CNC1=NC(=NC=N1)NC", + "cid": 35230, + "name": "Compound_35230", + "mw": 139.16 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)C", + "cid": 35231, + "name": "Compound_35231", + "mw": 153.19 + }, + { + "smiles": "CC1=NC(=NC(=N1)NN)NC", + "cid": 35232, + "name": "Compound_35232", + "mw": 154.18 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)N(C)C)C", + "cid": 35233, + "name": "Compound_35233", + "mw": 209.3 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl", + "cid": 35234, + "name": "Compound_35234", + "mw": 346.22 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCOC)NCCOC", + "cid": 35235, + "name": "Compound_35235", + "mw": 241.29 + }, + { + "smiles": "CC1=NC(=NC(=N1)NCCC#N)NCCC#N", + "cid": 35236, + "name": "Compound_35236", + "mw": 231.26 + }, + { + "smiles": "CCCCCC1=NC(=NC(=N1)N)CCCCC", + "cid": 35237, + "name": "Compound_35237", + "mw": 236.36 + }, + { + "smiles": "CCCCCCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35238, + "name": "Compound_35238", + "mw": 339.7 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35239, + "name": "Compound_35239", + "mw": 451.91 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35240, + "name": "Compound_35240", + "mw": 289.55 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35241, + "name": "Compound_35241", + "mw": 358.44 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35242, + "name": "Compound_35242", + "mw": 303.58 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35243, + "name": "Compound_35243", + "mw": 319.58 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35244, + "name": "Compound_35244", + "mw": 334.55 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)NC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 35245, + "name": "Compound_35245", + "mw": 324.39 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)C3=CC=C(C=C3)Cl)Cl", + "cid": 35246, + "name": "Compound_35246", + "mw": 317.18 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)Cl", + "cid": 35247, + "name": "Compound_35247", + "mw": 172.62 + }, + { + "smiles": "C(=[N+]=[N-])C1=NC(=NC(=N1)Cl)N", + "cid": 35248, + "name": "Compound_35248", + "mw": 170.56 + }, + { + "smiles": "CCC1=NC(=NC(=N1)Cl)N", + "cid": 35249, + "name": "Compound_35249", + "mw": 158.59 + }, + { + "smiles": "CCC1=NC(=NC(=N1)Cl)NCC", + "cid": 35250, + "name": "Compound_35250", + "mw": 186.65 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)Cl)N", + "cid": 35251, + "name": "Compound_35251", + "mw": 172.62 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)N)Cl", + "cid": 35252, + "name": "Compound_35252", + "mw": 241.08 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)NC2=CC=CC=C2", + "cid": 35253, + "name": "Compound_35253", + "mw": 216.24 + }, + { + "smiles": "COC1=NC(=NC(=N1)N)C2=CC=CC=C2", + "cid": 35254, + "name": "Compound_35254", + "mw": 202.22 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C2=CC=CC=C2)OC", + "cid": 35255, + "name": "Compound_35255", + "mw": 230.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)OC2=CC=CC=C2", + "cid": 35256, + "name": "Compound_35256", + "mw": 230.27 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35257, + "name": "Compound_35257", + "mw": 287.6 + }, + { + "smiles": "CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35258, + "name": "Compound_35258", + "mw": 301.63 + }, + { + "smiles": "CSC1=NC(=NC(=N1)NCC=C)C(Cl)(Cl)Cl", + "cid": 35259, + "name": "Compound_35259", + "mw": 299.61 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35260, + "name": "Compound_35260", + "mw": 301.63 + }, + { + "smiles": "CCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35261, + "name": "Compound_35261", + "mw": 315.66 + }, + { + "smiles": "CC(C)CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35262, + "name": "Compound_35262", + "mw": 315.66 + }, + { + "smiles": "CCCCCCCCCCCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35263, + "name": "Compound_35263", + "mw": 427.87 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35264, + "name": "Compound_35264", + "mw": 315.66 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35265, + "name": "Compound_35265", + "mw": 273.58 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 35266, + "name": "Compound_35266", + "mw": 287.6 + }, + { + "smiles": "CC(C)SC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 35267, + "name": "Compound_35267", + "mw": 301.63 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35268, + "name": "Compound_35268", + "mw": 301.63 + }, + { + "smiles": "CC(C)CSC1=NC(=NC(=N1)N)C(Cl)(Cl)Cl", + "cid": 35269, + "name": "Compound_35269", + "mw": 301.63 + }, + { + "smiles": "CCCCCCSC1=NC(=NC(=N1)NC)C(Cl)(Cl)Cl", + "cid": 35270, + "name": "Compound_35270", + "mw": 343.71 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35271, + "name": "Compound_35271", + "mw": 321.62 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=CC=C2", + "cid": 35272, + "name": "Compound_35272", + "mw": 335.65 + }, + { + "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", + "cid": 35273, + "name": "Compound_35273", + "mw": 356.06 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", + "cid": 35274, + "name": "Compound_35274", + "mw": 370.09 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", + "cid": 35275, + "name": "Compound_35275", + "mw": 384.12 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl", + "cid": 35276, + "name": "Compound_35276", + "mw": 398.15 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=C(C=C(C=C2)Cl)Cl", + "cid": 35277, + "name": "Compound_35277", + "mw": 404.54 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)SC2=NC(=NC(=N2)N)C(Cl)(Cl)Cl", + "cid": 35278, + "name": "Compound_35278", + "mw": 424.96 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 35279, + "name": "Compound_35279", + "mw": 438.98 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)F)F", + "cid": 35292, + "name": "Compound_35292", + "mw": 160.13 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)F)F)Cl", + "cid": 35293, + "name": "Compound_35293", + "mw": 242.62 + }, + { + "smiles": "C=CCNC1=NC(=NC(=N1)Cl)Cl", + "cid": 35294, + "name": "Compound_35294", + "mw": 205.05 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=NC(=NC(=N2)Cl)Cl", + "cid": 35295, + "name": "Compound_35295", + "mw": 255.11 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Br", + "cid": 35296, + "name": "Compound_35296", + "mw": 319.98 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 35297, + "name": "Compound_35297", + "mw": 319.98 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)Cl)Cl", + "cid": 35298, + "name": "Compound_35298", + "mw": 317.18 + }, + { + "smiles": "COC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)Cl", + "cid": 35299, + "name": "Compound_35299", + "mw": 271.11 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=N3)Cl)Cl", + "cid": 35300, + "name": "Compound_35300", + "mw": 291.14 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 35301, + "name": "Compound_35301", + "mw": 305.15 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC(=NC(=N2)C)C3=CC=C(C=C3)C", + "cid": 35302, + "name": "Compound_35302", + "mw": 275.36 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)N(CC)SC(Cl)(Cl)Cl", + "cid": 35303, + "name": "Compound_35303", + "mw": 434.01 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)N)CBr", + "cid": 35304, + "name": "Compound_35304", + "mw": 232.08 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC(=NC(=N2)C(Br)(Br)Br)NC3=CC=C(C=C3)Cl)Cl", + "cid": 35305, + "name": "Compound_35305", + "mw": 582.91 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)NC(C)C)NC(C)C", + "cid": 35306, + "name": "Compound_35306", + "mw": 239.32 + }, + { + "smiles": "CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)N(C)C3=CC=CC=C3", + "cid": 35307, + "name": "Compound_35307", + "mw": 306.37 + }, + { + "smiles": "CC1=NC(=NC=N1)NCC2=CC=CC=C2", + "cid": 35308, + "name": "Compound_35308", + "mw": 200.25 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)C)C", + "cid": 35309, + "name": "Compound_35309", + "mw": 152.2 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)N)C(Cl)(Cl)Cl)Cl", + "cid": 35310, + "name": "Compound_35310", + "mw": 324.0 + }, + { + "smiles": "CNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)SC", + "cid": 35311, + "name": "Compound_35311", + "mw": 273.58 + }, + { + "smiles": "COC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)Cl", + "cid": 35312, + "name": "Compound_35312", + "mw": 271.11 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)CN(CCCl)CCCl)C", + "cid": 35313, + "name": "Compound_35313", + "mw": 274.23 + }, + { + "smiles": "CC1=CC=CC=C1CN(CCCl)CCCl", + "cid": 35314, + "name": "Compound_35314", + "mw": 246.18 + }, + { + "smiles": "C1CN(CC1CN(CCC2=CC=CC=C2)C(=O)CC3=CC=CC=C3)CCC4=CC=CC=C4", + "cid": 35315, + "name": "Compound_35315", + "mw": 426.6 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)NC2=CC=CC=C2)OCC=C", + "cid": 35316, + "name": "Compound_35316", + "mw": 284.32 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)N)OCCCC", + "cid": 35317, + "name": "Compound_35317", + "mw": 240.31 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 35318, + "name": "Compound_35318", + "mw": 308.34 + }, + { + "smiles": "CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C", + "cid": 35319, + "name": "Compound_35319", + "mw": 212.2 + }, + { + "smiles": "COCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)NCCOC", + "cid": 35320, + "name": "Compound_35320", + "mw": 344.63 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)F)NCCCOC", + "cid": 35321, + "name": "Compound_35321", + "mw": 229.26 + }, + { + "smiles": "CC1=NC(=NC(=N1)N(CC#N)CC#N)C(Cl)(Cl)Cl", + "cid": 35322, + "name": "Compound_35322", + "mw": 305.56 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35323, + "name": "Compound_35323", + "mw": 372.85 + }, + { + "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Br)Br)Cl", + "cid": 35324, + "name": "Compound_35324", + "mw": 364.43 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)Cl)SCC", + "cid": 35325, + "name": "Compound_35325", + "mw": 218.71 + }, + { + "smiles": "CC1=CC(=CC=C1)CN(CCCl)CCCl", + "cid": 35326, + "name": "Compound_35326", + "mw": 246.18 + }, + { + "smiles": "CCC1=CC=C(C=C1)CN(CCCl)CCCl", + "cid": 35327, + "name": "Compound_35327", + "mw": 260.21 + }, + { + "smiles": "CC1=CC(=C(C=C1C)CN(CCCl)CCCl)C", + "cid": 35328, + "name": "Compound_35328", + "mw": 274.23 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)O", + "cid": 35329, + "name": "Compound_35329", + "mw": 557.67 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C", + "cid": 35330, + "name": "Compound_35330", + "mw": 461.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 35331, + "name": "Compound_35331", + "mw": 305.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl", + "cid": 35332, + "name": "Compound_35332", + "mw": 340.42 + }, + { + "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", + "cid": 35333, + "name": "Compound_35333", + "mw": 376.97 + }, + { + "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", + "cid": 35334, + "name": "Compound_35334", + "mw": 340.51 + }, + { + "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])CNC(=O)C", + "cid": 35335, + "name": "Compound_35335", + "mw": 295.26 + }, + { + "smiles": "CC(=NOC(=O)N(C)C(=O)C)SCCC#N", + "cid": 35339, + "name": "Compound_35339", + "mw": 243.29 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-].[Br-]", + "cid": 35341, + "name": "Compound_35341", + "mw": 666.59 + }, + { + "smiles": "C(C(=C(CBr)CBr)CBr)Br", + "cid": 35343, + "name": "Compound_35343", + "mw": 399.75 + }, + { + "smiles": "CC1(C2CCCC1C(CC2)[NH+]3CCN(CC3)C4=CC=CC=C4)O.[Cl-]", + "cid": 35344, + "name": "Compound_35344", + "mw": 350.93 + }, + { + "smiles": "CC1(C2CCCC1C(CC2)N3CCN(CC3)C4=CC=CC=C4)O", + "cid": 35345, + "name": "Compound_35345", + "mw": 314.47 + }, + { + "smiles": "C1C=CCC2=CN(C=C21)C3=CC=CC=C3", + "cid": 35346, + "name": "Compound_35346", + "mw": 195.27 + }, + { + "smiles": "CC1=CCC2=CN(C=C2C1)C3=CC=CC=C3", + "cid": 35347, + "name": "Compound_35347", + "mw": 209.29 + }, + { + "smiles": "CC1CCC2=CN(C=C2C1)C3=CC=CC=C3", + "cid": 35348, + "name": "Compound_35348", + "mw": 211.31 + }, + { + "smiles": "CCCSSCC", + "cid": 35349, + "name": "Compound_35349", + "mw": 136.28 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=C(C=C(C=C1C)N)C", + "cid": 35350, + "name": "Compound_35350", + "mw": 263.38 + }, + { + "smiles": "CC(C)CCCC(C)C1CCC2C1CCC3C2CC=C4C3(CCC(C4)O)CI", + "cid": 35351, + "name": "Compound_35351", + "mw": 498.53 + }, + { + "smiles": "CC(=O)CC1(C(=O)N(C(=O)N(C1=O)C)C)CC=C", + "cid": 35352, + "name": "Compound_35352", + "mw": 252.27 + }, + { + "smiles": "C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 35353, + "name": "Compound_35353", + "mw": 477.43 + }, + { + "smiles": "CCCCC1=CC2=C(C=C1)N=C(N2)N", + "cid": 35354, + "name": "Compound_35354", + "mw": 189.26 + }, + { + "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C=C2Br)O)Br", + "cid": 35355, + "name": "Compound_35355", + "mw": 543.88 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)O)C(=O)O.CC1=C(C(=CC=C1)C(=O)O)C(=O)O", + "cid": 35356, + "name": "Compound_35356", + "mw": 360.32 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)O)C(=O)O", + "cid": 35357, + "name": "Compound_35357", + "mw": 180.16 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C(F)(F)F)Cl.C1=CC(=C(C=C1C(F)(F)F)Cl)Cl.C1=CC(=C(C=C1Cl)Cl)C(F)(F)F.C1=CC(=C(C=C1Cl)C(F)(F)F)Cl.C1=C(C=C(C=C1Cl)Cl)C(F)(F)F", + "cid": 35358, + "name": "Compound_35358", + "mw": 1075.01 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C(F)(F)F)Cl", + "cid": 35359, + "name": "Compound_35359", + "mw": 215.0 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C(F)(F)F)Cl", + "cid": 35360, + "name": "Compound_35360", + "mw": 215.0 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C(F)(F)F", + "cid": 35361, + "name": "Compound_35361", + "mw": 215.0 + }, + { + "smiles": "CC1CCCCC1(C)C", + "cid": 35363, + "name": "Compound_35363", + "mw": 126.24 + }, + { + "smiles": "CC1CC(CC(C1)C)C", + "cid": 35364, + "name": "Compound_35364", + "mw": 126.24 + }, + { + "smiles": "CC1CCC(CC1)(C)C", + "cid": 35365, + "name": "Compound_35365", + "mw": 126.24 + }, + { + "smiles": "CC1CCCC1(C)C", + "cid": 35367, + "name": "Compound_35367", + "mw": 112.22 + }, + { + "smiles": "CC1CCC(C1C)C", + "cid": 35368, + "name": "Compound_35368", + "mw": 112.22 + }, + { + "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]", + "cid": 35370, + "name": "Compound_35370", + "mw": 267.25 + }, + { + "smiles": "CCCCNC(=O)C1=CC(=C(C=C1OCC#C)Cl)N", + "cid": 35371, + "name": "Compound_35371", + "mw": 280.75 + }, + { + "smiles": "C1CN(CCN1)C23CC4CC(C2)CC(C4)C3.Cl.Cl", + "cid": 35372, + "name": "Compound_35372", + "mw": 293.28 + }, + { + "smiles": "C1CN(CCN1)C23CC4CC(C2)CC(C4)C3", + "cid": 35373, + "name": "Compound_35373", + "mw": 220.36 + }, + { + "smiles": "CC(=O)CCSC(=S)N(C)C", + "cid": 35374, + "name": "Compound_35374", + "mw": 191.32 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F", + "cid": 35375, + "name": "Compound_35375", + "mw": 369.34 + }, + { + "smiles": "CC(=O)N(CCCC(=O)O)C1=CC=CC(=C1)C(F)(F)F", + "cid": 35376, + "name": "Compound_35376", + "mw": 289.25 + }, + { + "smiles": "CC(=O)N(CCCC(=O)O)C1=CC(=CC=C1)Cl", + "cid": 35377, + "name": "Compound_35377", + "mw": 255.7 + }, + { + "smiles": "COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", + "cid": 35378, + "name": "Compound_35378", + "mw": 347.8 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", + "cid": 35379, + "name": "Compound_35379", + "mw": 361.82 + }, + { + "smiles": "COC1=CC(=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl)OC", + "cid": 35380, + "name": "Compound_35380", + "mw": 377.82 + }, + { + "smiles": "COC1=C(C=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl)OC", + "cid": 35381, + "name": "Compound_35381", + "mw": 377.82 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)C2=CC=CC=C2Cl", + "cid": 35382, + "name": "Compound_35382", + "mw": 345.83 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", + "cid": 35383, + "name": "Compound_35383", + "mw": 345.83 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCC(=O)O)C(=O)C2=CC=C(C=C2)Cl", + "cid": 35384, + "name": "Compound_35384", + "mw": 331.8 + }, + { + "smiles": "C1CCC2=CC3=CC=CC=C3C=C2C1.C1CC2=CC3=C(CCC=C3)C=C2C=C1", + "cid": 35385, + "name": "Compound_35385", + "mw": 364.53 + }, + { + "smiles": "C1CCC2=CC3=CC=CC=C3C=C2C1", + "cid": 35386, + "name": "Compound_35386", + "mw": 182.27 + }, + { + "smiles": "C1CC2=CC3=C(CCC=C3)C=C2C=C1", + "cid": 35387, + "name": "Compound_35387", + "mw": 182.27 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"CC1=CC(=C(C(=C1)Cl)Cl)Cl", + "cid": 35397, + "name": "Compound_35397", + "mw": 195.48 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)O)C.CC1=C(C(=CC=C1)C(=O)O)C.CC1=CC(=CC(=C1)C(=O)O)C", + "cid": 35398, + "name": "Compound_35398", + "mw": 450.53 + }, + { + "smiles": "CCOC(=O)C1=COC=C1C(=O)OCC", + "cid": 35399, + "name": "Compound_35399", + "mw": 212.2 + }, + { + "smiles": "C1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl", + "cid": 35400, + "name": "Compound_35400", + "mw": 395.28 + }, + { + "smiles": "CC1=C2C(=CNC2=C(C=C1)C)C.CC1=CC(=C2C=CNC2=C1C)C", + "cid": 35401, + "name": "Compound_35401", + "mw": 318.46 + }, + { + "smiles": "CC1=C2C(=CNC2=C(C=C1)C)C", + "cid": 35402, + "name": "Compound_35402", + "mw": 159.23 + }, + { + "smiles": "CC1=CC(=C2C=CNC2=C1C)C", + "cid": 35403, + "name": "Compound_35403", + "mw": 159.23 + }, + { + "smiles": "CN(C)CCCC(=O)NC12CC3CC(C1)CC(C3)C2", + "cid": 35404, + "name": "Compound_35404", + "mw": 264.41 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C2=CC=CC=C2OC)C(Cl)(Cl)Cl", + "cid": 35405, + "name": "Compound_35405", + "mw": 345.65 + }, + { + "smiles": "CN(C)C(=S)SCCC(=O)C1=CC=CC=C1", + "cid": 35406, + "name": "Compound_35406", + "mw": 253.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=N2)CC3=C4C=CC=CC4=NC5=CC=CC=C53", + "cid": 35407, + "name": "Compound_35407", + "mw": 320.4 + }, + { + "smiles": "CCCCCCCCCC(=O)OCCCC", + "cid": 35408, + "name": "Compound_35408", + "mw": 228.38 + }, + { + "smiles": "CC(=C)C(=O)OCCN=C=O", + "cid": 35409, + "name": "Compound_35409", + "mw": 155.15 + }, + { + "smiles": "CCC1(CCCCC1)C", + "cid": 35411, + "name": "Compound_35411", + "mw": 126.24 + }, + { + "smiles": "CCC1CCCC(C1)C", + "cid": 35412, + "name": "Compound_35412", + "mw": 126.24 + }, + { + "smiles": "CCC1CCCCC1C", + "cid": 35413, + "name": "Compound_35413", + "mw": 126.24 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C=O.C1=CC=C2C(=C1)C=CC=C2C=O", + "cid": 35414, + "name": "Compound_35414", + "mw": 312.37 + }, + { + "smiles": "C1=CC=C(C=C1)CCC[NH3+].[Cl-]", + "cid": 35415, + "name": "Compound_35415", + "mw": 171.67 + }, + { + "smiles": "C[NH2+]CCCC1=CC=CC=C1.[Cl-]", + "cid": 35416, + "name": "Compound_35416", + "mw": 185.7 + }, + { + "smiles": "CNCCCC1=CC=CC=C1", + "cid": 35417, + "name": "Compound_35417", + "mw": 149.24 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC", + "cid": 35418, + "name": "Compound_35418", + "mw": 794.98 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NCCCl", + "cid": 35419, + "name": "Compound_35419", + "mw": 209.68 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)Cl", + "cid": 35420, + "name": "Compound_35420", + "mw": 225.67 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)NCCO", + "cid": 35422, + "name": "Compound_35422", + "mw": 221.26 + }, + { + "smiles": "CC(C)(CO)NC(=O)C=CC1=CC=CC=C1", + "cid": 35424, + "name": 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"C1=CC=C(C=C1)C=CC(=O)N(CCO)CCO", + "cid": 35433, + "name": "Compound_35433", + "mw": 235.28 + }, + { + "smiles": "CC(CO)NC(=O)C=CC1=CC=CC=C1", + "cid": 35434, + "name": "Compound_35434", + "mw": 205.26 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NC(CO)CO", + "cid": 35435, + "name": "Compound_35435", + "mw": 221.26 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CC(=O)N(CCO)CCO", + "cid": 35436, + "name": "Compound_35436", + "mw": 265.31 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)N(CCO)CCO)Cl", + "cid": 35437, + "name": "Compound_35437", + "mw": 269.73 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=CC(=O)NCCO)OC", + "cid": 35438, + "name": "Compound_35438", + "mw": 251.28 + }, + { + "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)C=CC1=CC=CC=C1", + "cid": 35439, + "name": "Compound_35439", + "mw": 377.44 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NC(CO)(CO)CO", + "cid": 35441, + "name": "Compound_35441", + "mw": 251.28 + }, + { + "smiles": "CN(CCO)C(=O)C=CC1=CC=C(C=C1)Cl", + "cid": 35442, + "name": "Compound_35442", + "mw": 239.7 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)NCC(CO)O", + "cid": 35443, + "name": "Compound_35443", + "mw": 221.26 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)N(CCO)C2=CC=CC=C2", + "cid": 35444, + "name": "Compound_35444", + "mw": 267.33 + }, + { + "smiles": "CC(=CC(=O)NCCO)C1=CC=CC=C1", + "cid": 35446, + "name": "Compound_35446", + "mw": 205.26 + }, + { + "smiles": "CC1=CC=C(C=C1)C=CC(=O)NCCO", + "cid": 35447, + "name": "Compound_35447", + "mw": 205.26 + }, + { + "smiles": "CC1=CC=CC=C1C=CC(=O)NCCO", + "cid": 35448, + "name": "Compound_35448", + "mw": 205.26 + }, + { + "smiles": "COC1=C(C=C(C(=C1)C(=O)OC)Cl)OC", + "cid": 35449, + "name": "Compound_35449", + "mw": 230.65 + }, + { + "smiles": "CC1=CC2=C(C(=C(C(=C2C(C)C)OC(=O)C)OC(=O)C)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)OC(=O)C)OC(=O)C)C(C)C)OC(=O)C)OC(=O)C", + "cid": 35450, + "name": "Compound_35450", + "mw": 770.78 + }, + { + "smiles": "CCCCCCCCOC(C(F)F)(F)F", + "cid": 35451, + "name": "Compound_35451", 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{ + "smiles": "CCCCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", + "cid": 35460, + "name": "Compound_35460", + "mw": 354.56 + }, + { + "smiles": "CC[NH+](CC)CC=C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 35461, + "name": "Compound_35461", + "mw": 301.86 + }, + { + "smiles": "CCN(CC)CC=C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 35462, + "name": "Compound_35462", + "mw": 265.4 + }, + { + "smiles": "C1=CC2=C3C(=C1)SC4=CC=CC(=C43)C=C2", + "cid": 35463, + "name": "Compound_35463", + "mw": 208.28 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 35464, + "name": "Compound_35464", + "mw": 419.05 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C(C)C)C(C)C", + "cid": 35465, + "name": "Compound_35465", + "mw": 382.59 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", + "cid": 35466, + "name": "Compound_35466", + "mw": 447.11 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 35467, + "name": "Compound_35467", + "mw": 410.65 + }, + { + "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", + "cid": 35468, + "name": "Compound_35468", + "mw": 433.08 + }, + { + "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", + "cid": 35469, + "name": "Compound_35469", + "mw": 396.62 + }, + { + "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", + "cid": 35470, + "name": "Compound_35470", + "mw": 461.13 + }, + { + "smiles": "CCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 35471, + "name": "Compound_35471", + "mw": 424.67 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", + "cid": 35472, + "name": "Compound_35472", + "mw": 475.16 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 35473, + "name": "Compound_35473", + "mw": 438.7 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", + "cid": 35474, + "name": "Compound_35474", + "mw": 405.03 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", + "cid": 35475, + "name": "Compound_35475", + "mw": 368.57 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCCC)CCCC.[Cl-]", + "cid": 35476, + "name": "Compound_35476", + "mw": 433.08 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCCC)CCCC", + "cid": 35477, + "name": "Compound_35477", + "mw": 396.62 + }, + { + "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC.[Cl-]", + "cid": 35478, + "name": "Compound_35478", + "mw": 517.24 + }, + { + "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC", + "cid": 35479, + "name": "Compound_35479", + "mw": 480.78 + }, + { + "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC.[Cl-]", + "cid": 35480, + "name": "Compound_35480", + "mw": 545.3 + }, + { + "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCCCCC", + "cid": 35481, + "name": "Compound_35481", + "mw": 508.84 + }, + { + "smiles": "CCCC(=CCO)C", + "cid": 35482, + "name": "Compound_35482", + "mw": 114.19 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)N(C)C)C(Cl)(Cl)Cl", + "cid": 35483, + "name": "Compound_35483", + "mw": 298.56 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)C(Cl)(Cl)Cl", + "cid": 35484, + "name": "Compound_35484", + "mw": 346.61 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2Cl)C(Cl)(Cl)Cl", + "cid": 35485, + "name": "Compound_35485", + "mw": 381.05 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC(=CC=C2)Cl)C(Cl)(Cl)Cl", + "cid": 35486, + "name": "Compound_35486", + "mw": 381.05 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl", + "cid": 35487, + "name": "Compound_35487", + "mw": 381.05 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=C(C=C(C=C2)Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35488, + "name": "Compound_35488", + "mw": 415.5 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C", + "cid": 35489, + "name": "Compound_35489", + "mw": 360.63 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C(Cl)(Cl)Cl", + "cid": 35490, + "name": "Compound_35490", + "mw": 391.6 + }, + { + "smiles": "CN(C)C(=O)NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35491, + "name": "Compound_35491", + "mw": 401.9 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35492, + "name": "Compound_35492", + "mw": 449.94 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)NC(=O)NC3=CC=CC=C3", + "cid": 35493, + "name": "Compound_35493", + "mw": 363.38 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)C(Cl)(Cl)Cl)NC(=O)NC3=CC=CC=C3", + "cid": 35494, + "name": "Compound_35494", + "mw": 466.72 + }, + { + "smiles": "CCC1=NC(=NC(=N1)NC(=O)NC2=CC=CC=C2)NC(=O)NC3=CC=CC=C3", + "cid": 35495, + "name": "Compound_35495", + "mw": 377.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)NC(=O)NC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4", + "cid": 35496, + "name": "Compound_35496", + "mw": 425.45 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)NC(=O)NC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4", + "cid": 35497, + "name": "Compound_35497", + "mw": 483.49 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)N=[N+]=[N-]", + "cid": 35498, + "name": "Compound_35498", + "mw": 190.98 + }, + { + "smiles": "COC1=NC(=NC(=N1)N=[N+]=[N-])OC", + "cid": 35499, + "name": "Compound_35499", + "mw": 182.14 + }, + { + "smiles": "CC1=NC(=NC(=N1)N=[N+]=[N-])C", + "cid": 35500, + "name": "Compound_35500", + "mw": 150.15 + }, + { + "smiles": "C1(=NC(=NC(=N1)N=[N+]=[N-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35501, + "name": "Compound_35501", + "mw": 356.81 + }, + { + "smiles": "C1(=NC(=N)N(C(=N1)N)O)C(Cl)(Cl)Cl", + "cid": 35502, + "name": "Compound_35502", + "mw": 244.47 + }, + { + "smiles": "CC1=NC(=NC(=N)N1O)C(Cl)(Cl)Cl", + "cid": 35503, + "name": "Compound_35503", + "mw": 243.48 + }, + { + "smiles": "C1N(CN(CN1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", + "cid": 35504, + "name": "Compound_35504", + "mw": 418.75 + }, + { + "smiles": "C1N(CN(CN1C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl", + "cid": 35505, + "name": "Compound_35505", + "mw": 523.24 + }, + { + "smiles": "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC", + "cid": 35506, + "name": "Compound_35506", + "mw": 255.32 + }, + { + "smiles": "C1N(CN(CN1C(=O)C(CCl)(Cl)Cl)C(=O)C(CCl)(Cl)Cl)C(=O)C(CCl)(Cl)Cl", + "cid": 35507, + "name": "Compound_35507", + "mw": 565.32 + }, + { + "smiles": "C1N(CN(CN1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35508, + "name": "Compound_35508", + "mw": 439.21 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(N=C(N2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 35509, + "name": "Compound_35509", + "mw": 387.49 + }, + { + "smiles": "CC1N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N", + "cid": 35510, + "name": "Compound_35510", + "mw": 237.69 + }, + { + "smiles": "CC(C)C1N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N", + "cid": 35511, + "name": "Compound_35511", + "mw": 265.75 + }, + { + "smiles": "CC(C)C1N=C(N=C(N1C2=CC(=C(C=C2)Cl)Cl)N)N", + "cid": 35512, + "name": "Compound_35512", + "mw": 300.19 + }, + { + "smiles": "CC1(N=C(N=C(N1C2=CC(=CC=C2)[N+](=O)[O-])N)N)C", + "cid": 35513, + "name": "Compound_35513", + "mw": 262.27 + }, + { + "smiles": "CCN1C(=O)NC(=O)NC1=O", + "cid": 35514, + "name": "Compound_35514", + "mw": 157.13 + }, + { + "smiles": "C1=CC=C(C=C1)C2NC(=O)NC(=O)N2", + "cid": 35515, + "name": "Compound_35515", + "mw": 191.19 + }, + { + "smiles": "C1=CC=C(C=C1)C2NC(=O)NC(=N2)N", + "cid": 35516, + "name": "Compound_35516", + "mw": 190.21 + }, + { + "smiles": "CC1NC(NC(=O)N1)C", + "cid": 35518, + "name": "Compound_35518", + "mw": 129.16 + }, + { + "smiles": "CC1NC(N=C(N1)N)C", + "cid": 35519, + "name": "Compound_35519", + "mw": 128.18 + }, + { + "smiles": "C1(NC(NC(=O)N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35520, + "name": "Compound_35520", + "mw": 335.83 + }, + { + "smiles": "CC(C)C1NC(NC(=O)N1)C(C)C", + "cid": 35522, + "name": "Compound_35522", + "mw": 185.27 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)O)N4C)N(C)C", + "cid": 35523, + "name": "Compound_35523", + "mw": 362.39 + }, + { + "smiles": "CC1CCCC2(C1CC(CC2)C(C)C)C", + "cid": 35524, + "name": "Compound_35524", + "mw": 208.39 + }, + { + "smiles": "CC=CN1CCN(C1=O)C=CC", + "cid": 35525, + "name": "Compound_35525", + "mw": 166.22 + }, + { + "smiles": "CCN1CCN(C1=S)CC", + "cid": 35526, + "name": "Compound_35526", + "mw": 158.27 + }, + { + "smiles": "CCCCN1CCN(C1=S)CCCC", + "cid": 35527, + "name": "Compound_35527", + "mw": 214.38 + }, + { + "smiles": "CCOC(=O)N1CSC2=CC=CC=C21", + "cid": 35528, + "name": "Compound_35528", + "mw": 209.27 + }, + { + "smiles": "CCOC(=O)N1C(OC2=CC=CC=C21)OC", + "cid": 35529, + "name": "Compound_35529", + "mw": 223.23 + }, + { + "smiles": "CCCCCCCC[NH+](CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC.[Cl-]", + "cid": 35530, + "name": "Compound_35530", + "mw": 503.22 + }, + { + "smiles": "CCCCCCCCN(CCCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCCC", + "cid": 35531, + "name": "Compound_35531", + "mw": 466.75 + }, + { + "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", + "cid": 35532, + "name": "Compound_35532", + "mw": 447.11 + }, + { + "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", + "cid": 35533, + "name": "Compound_35533", + "mw": 410.65 + }, + { + "smiles": "CCCCCCC[NH+](CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCC.[Cl-]", + "cid": 35534, + "name": "Compound_35534", + "mw": 461.13 + }, + { + "smiles": "CCCCCCCN(CCCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCCC", + "cid": 35535, + "name": "Compound_35535", + "mw": 424.67 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)SC)C(C)(Cl)Cl)(Cl)Cl", + "cid": 35536, + "name": "Compound_35536", + "mw": 321.06 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)C(CCl)(Cl)Cl)C(CCl)(Cl)Cl", + "cid": 35537, + "name": "Compound_35537", + "mw": 452.02 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C(C(Cl)(Cl)Cl)(Cl)Cl)C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 35538, + "name": "Compound_35538", + "mw": 527.73 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)SC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 35539, + "name": "Compound_35539", + "mw": 341.44 + }, + { + "smiles": "CN(C)C(=S)SC1=NC(=NC(=N1)Cl)SC(=S)N(C)C", + "cid": 35540, + "name": "Compound_35540", + "mw": 353.95 + }, + { + "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)Cl)SC(=S)N(CC)CC", + "cid": 35541, + "name": "Compound_35541", + "mw": 410.06 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)SC(=S)N(C)C)SC(=S)N(C)C", + "cid": 35545, + "name": "Compound_35545", + "mw": 362.58 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)SC(=S)N(CC)CC)SC(=S)N(CC)CC", + "cid": 35546, + "name": "Compound_35546", + "mw": 446.74 + }, + { + "smiles": "CCN(CC)C(=S)SC1=NC(=NC(=N1)SC(=S)N(CC)CC)SC(=S)N(CC)CC", + "cid": 35547, + "name": "Compound_35547", + "mw": 522.88 + }, + { + "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)OC)OC", + "cid": 35548, + "name": "Compound_35548", + "mw": 325.35 + }, + { + "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)C)C", + "cid": 35549, + "name": "Compound_35549", + "mw": 293.35 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl", + "cid": 35550, + "name": "Compound_35550", + "mw": 374.87 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O", + "cid": 35551, + "name": "Compound_35551", + "mw": 419.91 + }, + { + "smiles": "C1(=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl", + "cid": 35552, + "name": "Compound_35552", + "mw": 523.25 + }, + { + "smiles": "CC(C)COC(=O)C1=NC(=NC(=N1)C(=O)OCC(C)C)C(=O)OCC(C)C", + "cid": 35553, + "name": "Compound_35553", + "mw": 381.43 + }, + { + "smiles": "CNC(=O)C1=NC(=NC(=N1)C(=O)NC)C(=O)NC", + "cid": 35554, + "name": "Compound_35554", + "mw": 252.23 + }, + { + "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(=O)OCC", + "cid": 35555, + "name": "Compound_35555", + "mw": 342.57 + }, + { + "smiles": "CCOC(=O)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35556, + "name": "Compound_35556", + "mw": 387.87 + }, + { + "smiles": "C(#N)SC1=NC(=NC(=N1)SC#N)SC#N", + "cid": 35557, + "name": "Compound_35557", + "mw": 252.31 + }, + { + "smiles": "C(=NC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)=S", + "cid": 35558, + "name": "Compound_35558", + "mw": 372.88 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)N=C(Cl)Cl)N=C(Cl)Cl", + "cid": 35561, + "name": "Compound_35561", + "mw": 307.36 + }, + { + "smiles": "CC1=NC(=NC(=N1)NC(=O)NC(C)C)C(Cl)(Cl)Cl", + "cid": 35562, + "name": "Compound_35562", + "mw": 312.59 + }, + { + "smiles": "COC(=O)C1=NC(=NC(=N1)C(=O)OC)C(=O)OC", + "cid": 35563, + "name": "Compound_35563", + "mw": 255.19 + }, + { + "smiles": "CCOP(=S)(OCC)SC1=NC(=NC(=N1)N)N", + "cid": 35564, + "name": "Compound_35564", + "mw": 295.33 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)SCC)SCC", + "cid": 35565, + "name": "Compound_35565", + "mw": 261.44 + }, + { + "smiles": "C=CCSC1=NC(=NC(=N1)SCC=C)SCC=C", + "cid": 35566, + "name": "Compound_35566", + "mw": 297.47 + }, + { + "smiles": "COC1=NC(=NC(=N1)CCl)OC", + "cid": 35567, + "name": "Compound_35567", + "mw": 189.6 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCC", + "cid": 35568, + "name": "Compound_35568", + "mw": 286.55 + }, + { + "smiles": "CC(C)OC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OC(C)C", + "cid": 35569, + "name": "Compound_35569", + "mw": 314.6 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCCCC", + "cid": 35570, + "name": "Compound_35570", + "mw": 342.65 + }, + { + "smiles": "COC1=NC(=NC(=N1)CBr)OC", + "cid": 35571, + "name": "Compound_35571", + "mw": 234.05 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Br)Br)OC", + "cid": 35572, + "name": "Compound_35572", + "mw": 312.95 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)C(Cl)(Cl)Cl", + "cid": 35573, + "name": "Compound_35573", + "mw": 242.49 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 35574, + "name": "Compound_35574", + "mw": 256.52 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC(C)C)C(Cl)(Cl)Cl", + "cid": 35575, + "name": "Compound_35575", + "mw": 270.55 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 35576, + "name": "Compound_35576", + "mw": 284.57 + }, + { + "smiles": "CCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C", + "cid": 35577, + "name": "Compound_35577", + "mw": 312.63 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35578, + "name": "Compound_35578", + "mw": 345.83 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35579, + "name": "Compound_35579", + "mw": 359.86 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35580, + "name": "Compound_35580", + "mw": 373.88 + }, + { + "smiles": "C=CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35581, + "name": "Compound_35581", + "mw": 371.87 + }, + { + "smiles": "CC(C)OC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35582, + "name": "Compound_35582", + "mw": 373.88 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35583, + "name": "Compound_35583", + "mw": 387.91 + }, + { + "smiles": "CCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35584, + "name": "Compound_35584", + "mw": 401.94 + }, + { + "smiles": "CCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35585, + "name": "Compound_35585", + "mw": 415.96 + }, + { + "smiles": "CCCCCCCCCCCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35586, + "name": "Compound_35586", + "mw": 500.12 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 35587, + "name": "Compound_35587", + "mw": 304.56 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=CC=C2", + "cid": 35588, + "name": "Compound_35588", + "mw": 318.59 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl", + "cid": 35589, + "name": "Compound_35589", + "mw": 339.01 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(Br)(Br)Br)C(Br)(Br)Br", + "cid": 35590, + "name": "Compound_35590", + "mw": 612.53 + }, + { + "smiles": "CSC1=NC(=NC(=N1)C=[N+]=[N-])SC", + "cid": 35591, + "name": "Compound_35591", + "mw": 213.29 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)SC3=CC=CC=C3)SC4=CC=CC=C4", + "cid": 35592, + "name": "Compound_35592", + "mw": 405.57 + }, + { + "smiles": "CCCOC1=NC(=NC(=N1)C(Cl)(Cl)Cl)OCCC", + "cid": 35593, + "name": "Compound_35593", + "mw": 314.6 + }, + { + "smiles": "COC1=NC(=O)NC(=O)N1", + "cid": 35596, + "name": "Compound_35596", + "mw": 143.1 + }, + { + "smiles": "CC(C)C1=NC(=O)NC(=O)N1", + "cid": 35597, + "name": "Compound_35597", + "mw": 155.16 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=O)NC(=O)N2)Cl", + "cid": 35598, + "name": "Compound_35598", + "mw": 223.62 + }, + { + "smiles": "C(C(=N)N)Cl", + "cid": 35602, + "name": "Compound_35602", + "mw": 92.53 + }, + { + "smiles": "C(C(=N)N)(Cl)Cl", + "cid": 35605, + "name": "Compound_35605", + "mw": 126.97 + }, + { + "smiles": "C(=N)(C(Cl)(Cl)Cl)N", + "cid": 35608, + "name": "Compound_35608", + "mw": 161.42 + }, + { + "smiles": "CC(C(=N)N)(Cl)Cl", + "cid": 35612, + "name": "Compound_35612", + "mw": 141.0 + }, + { + "smiles": "C(C(C(=N)N)(Cl)Cl)Cl", + "cid": 35615, + "name": "Compound_35615", + "mw": 175.45 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)F)F", + "cid": 35624, + "name": "Compound_35624", + "mw": 209.15 + }, + { + "smiles": "CC(C)COC1=NC(=NC(=N1)Cl)Cl", + "cid": 35625, + "name": "Compound_35625", + "mw": 222.08 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=NC(=NC(=N2)Cl)Cl", + "cid": 35626, + "name": "Compound_35626", + "mw": 256.09 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 35627, + "name": "Compound_35627", + "mw": 276.51 + }, + { + "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 35628, + "name": "Compound_35628", + "mw": 276.51 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC2=NC(=NC(=N2)Cl)Cl", + "cid": 35629, + "name": "Compound_35629", + "mw": 345.4 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)Cl)Cl", + "cid": 35630, + "name": "Compound_35630", + "mw": 287.06 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OC3=NC(=NC(=N3)Cl)Cl", + "cid": 35631, + "name": "Compound_35631", + "mw": 292.12 + }, + { + "smiles": "CCC[N+](C)(C)CCOC(=O)C.[I-]", + "cid": 35632, + "name": "Compound_35632", + "mw": 301.17 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)C(C)(C)C)O", + "cid": 35634, + "name": "Compound_35634", + "mw": 198.69 + }, + { + "smiles": "CCCSC1=NC(=NC(=N1)Cl)Cl", + "cid": 35635, + "name": "Compound_35635", + "mw": 224.12 + }, + { + "smiles": "CC(C)SC1=NC(=NC(=N1)Cl)Cl", + "cid": 35636, + "name": "Compound_35636", + "mw": 224.12 + }, + { + "smiles": "CCCCSC1=NC(=NC(=N1)Cl)Cl", + "cid": 35637, + "name": "Compound_35637", + "mw": 238.14 + }, + { + "smiles": "C1=CC(=CC=C1SC2=NC(=NC(=N2)Cl)Cl)Cl", + "cid": 35638, + "name": "Compound_35638", + "mw": 292.58 + }, + { + "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)Cl", + "cid": 35639, + "name": "Compound_35639", + "mw": 198.44 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Cl)Cl", + "cid": 35640, + "name": "Compound_35640", + "mw": 232.89 + }, + { + "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)Br", + "cid": 35641, + "name": "Compound_35641", + "mw": 242.89 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(Br)Br", + "cid": 35642, + "name": "Compound_35642", + "mw": 321.79 + }, + { + "smiles": "C(C1=NC(=NC(=N1)Cl)Cl)I", + "cid": 35643, + "name": "Compound_35643", + "mw": 289.89 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)Cl)C(I)I", + "cid": 35644, + "name": "Compound_35644", + "mw": 415.79 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)Cl)Cl)(Cl)Cl", + "cid": 35645, + "name": "Compound_35645", + "mw": 246.91 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)Cl)Cl)(Cl)Cl)Cl", + "cid": 35646, + "name": "Compound_35646", + "mw": 281.36 + }, + { + "smiles": "CCCC1=NC(=NC(=N1)Cl)Cl", + "cid": 35647, + "name": "Compound_35647", + "mw": 192.05 + }, + { + "smiles": "CC(C)C1=NC(=NC(=N1)Cl)Cl", + "cid": 35648, + "name": "Compound_35648", + "mw": 192.05 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)Cl)OCC", + "cid": 35649, + "name": "Compound_35649", + "mw": 203.63 + }, + { + "smiles": "CC(C)OC1=NC(=NC(=N1)Cl)OC(C)C", + "cid": 35650, + "name": "Compound_35650", + "mw": 231.68 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=CC=C3Cl)Cl", + "cid": 35651, + "name": "Compound_35651", + "mw": 368.61 + }, + { + "smiles": "C1=CC(=CC=C1OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)Cl)Cl", + "cid": 35652, + "name": "Compound_35652", + "mw": 368.61 + }, + { + "smiles": "CC1=CC=C(C=C1)OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)C", + "cid": 35653, + "name": "Compound_35653", + "mw": 327.77 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 35654, + "name": "Compound_35654", + "mw": 389.71 + }, + { + "smiles": "CCOC1=NC(=NC(=N1)Cl)SCC", + "cid": 35655, + "name": "Compound_35655", + "mw": 219.7 + }, + { + "smiles": "CCCCOC1=NC(=NC(=N1)Cl)SCCCC", + "cid": 35656, + "name": "Compound_35656", + "mw": 275.81 + }, + { + "smiles": "CCSC1=NC(=NC(=N1)Cl)SCC", + "cid": 35657, + "name": "Compound_35657", + "mw": 235.76 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)C", + "cid": 35658, + "name": "Compound_35658", + "mw": 143.58 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)C(Cl)(Cl)Cl", + "cid": 35659, + "name": "Compound_35659", + "mw": 246.91 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)C=[N+]=[N-]", + "cid": 35660, + "name": "Compound_35660", + "mw": 169.58 + }, + { + "smiles": "C(C1=NC(=NC(=N1)Cl)CCl)Cl", + "cid": 35661, + "name": "Compound_35661", + "mw": 212.47 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)C(Cl)Cl)C(Cl)Cl", + "cid": 35662, + "name": "Compound_35662", + "mw": 281.36 + }, + { + "smiles": "C1(=NC(=NC(=N1)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35663, + "name": "Compound_35663", + "mw": 350.25 + }, + { + "smiles": "CC(C1=NC(=NC(=N1)Cl)C(C)(Cl)Cl)(Cl)Cl", + "cid": 35664, + "name": "Compound_35664", + "mw": 309.41 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)Cl)C(CCl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 35665, + "name": "Compound_35665", + "mw": 378.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)C=[N+]=[N-])Cl", + "cid": 35666, + "name": "Compound_35666", + "mw": 231.65 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)Cl", + "cid": 35667, + "name": "Compound_35667", + "mw": 302.16 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)Cl)Cl", + "cid": 35668, + "name": "Compound_35668", + "mw": 336.61 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)Cl)C3=CC(=CC=C3)[N+](=O)[O-]", + "cid": 35669, + "name": "Compound_35669", + "mw": 357.71 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=NC(=NC(=N2)Br)Br", + "cid": 35670, + "name": "Compound_35670", + "mw": 330.97 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=NC(=NC(=N2)Br)Br", + "cid": 35671, + "name": "Compound_35671", + "mw": 347.03 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)Br)Br)(Cl)Cl)Cl", + "cid": 35672, + "name": "Compound_35672", + "mw": 370.26 + }, + { + "smiles": "C(C(C1=NC(=NC(=N1)Br)C(CCl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 35673, + "name": "Compound_35673", + "mw": 422.75 + }, + { + "smiles": "C(C(C(Cl)(Cl)Cl)(Cl)Cl)OC1=NC(=NC(=N1)OCC(C(Cl)(Cl)Cl)(Cl)Cl)OCC(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 35674, + "name": "Compound_35674", + "mw": 771.99 + }, + { + "smiles": "CC(C)COC1=NC(=NC(=N1)OCC(C)C)OCC(C)C", + "cid": 35675, + "name": "Compound_35675", + "mw": 297.4 + }, + { + "smiles": "C(C(C(=O)[O-])NC(=O)N)C(=O)[O-].[Ca+2]", + "cid": 35676, + "name": "Compound_35676", + "mw": 214.19 + }, + { + "smiles": "COC(=O)C1OC2=C(CC3=C(O1)C=CC(=C3)Cl)C=C(C=C2)Cl", + "cid": 35678, + "name": "Compound_35678", + "mw": 339.17 + }, + { + "smiles": "CC(C)N1CNC(=O)NC1", + "cid": 35679, + "name": "Compound_35679", + "mw": 143.19 + }, + { + "smiles": "CC1(CC=CC(N1CCC2=C(C=CC=C2Cl)C(=O)O)(C)C)C", + "cid": 35680, + "name": "Compound_35680", + "mw": 321.85 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)O.C1=CC(=CC(=C1)O)CCl.C1=CC(=CC=C1CCl)O", + "cid": 35681, + "name": "Compound_35681", + "mw": 427.76 + }, + { + "smiles": "C1=CC=C(C(=C1)CCl)O", + "cid": 35682, + "name": "Compound_35682", + "mw": 142.59 + }, + { + "smiles": "C1=CC(=CC(=C1)O)CCl", + "cid": 35683, + "name": "Compound_35683", + "mw": 142.58 + }, + { + "smiles": "C1=CC(=CC=C1CCl)O", + "cid": 35684, + "name": "Compound_35684", + "mw": 142.59 + }, + { + "smiles": "CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C", + "cid": 35685, + "name": "Compound_35685", + "mw": 267.29 + }, + { + "smiles": "CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3", + "cid": 35686, + "name": "Compound_35686", + "mw": 322.32 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC.[NH4+].[NH4+]", + "cid": 35687, + "name": "Compound_35687", + "mw": 548.69 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC", + "cid": 35688, + "name": "Compound_35688", + "mw": 514.63 + }, + { + "smiles": "CC1=NC(=NC(=N1)Cl)C2=CC=CC=C2", + "cid": 35689, + "name": "Compound_35689", + "mw": 205.65 + }, + { + "smiles": "C1=CN=C(N=C1N=C(N)N)N=C(N)N.Cl.Cl", + "cid": 35690, + "name": "Compound_35690", + "mw": 267.12 + }, + { + "smiles": "C1=CN=C(N=C1N=C(N)N)N=C(N)N", + "cid": 35691, + "name": "Compound_35691", + "mw": 194.2 + }, + { + "smiles": "C1=CC=NC(=C1)NC(=NCCNC(=NCC[NH3+])N)N.OS(=O)(=O)[O-]", + "cid": 35692, + "name": "Compound_35692", + "mw": 362.42 + }, + { + "smiles": "C1=CC=NC(=C1)NC(=NCCNC(=NCCN)N)N", + "cid": 35693, + "name": "Compound_35693", + "mw": 264.34 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)CCNN", + "cid": 35694, + "name": "Compound_35694", + "mw": 164.25 + }, + { + "smiles": "CCCCCC(C)OC(=O)CC(C)O", + "cid": 35695, + "name": "Compound_35695", + "mw": 202.29 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C", + "cid": 35696, + "name": "Compound_35696", + "mw": 421.5 + }, + { + "smiles": "CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C", + "cid": 35697, + "name": "Compound_35697", + "mw": 279.3 + }, + { + "smiles": "C#CCCCCCCC(=O)O", + "cid": 35698, + "name": "Compound_35698", + "mw": 154.21 + }, + { + "smiles": "CC(C)CNC(=O)N1CCNC1=O", + "cid": 35699, + "name": "Compound_35699", + "mw": 185.23 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=CC=CC=C32", + "cid": 35700, + "name": "Compound_35700", + "mw": 198.29 + }, + { + "smiles": "CCC1=C2C=CC3=CC=CC=C3C2=CC=C1", + "cid": 35701, + "name": "Compound_35701", + "mw": 206.29 + }, + { + "smiles": "CC1=CC2=C3C(=CC=C2)C4=CC=CC=C4C3=C1", + "cid": 35702, + "name": "Compound_35702", + "mw": 216.28 + }, + { + "smiles": "CCOC1=CC2=C(C=C1)C=CC(=O)O2", + "cid": 35703, + "name": "Compound_35703", + "mw": 190.2 + }, + { + "smiles": "CC[NH+](CC)C1CSSC1.C(=O)(C(=O)[O-])O", + "cid": 35704, + "name": "Compound_35704", + "mw": 267.37 + }, + { + "smiles": "CCN(CC)C1CSSC1", + "cid": 35705, + "name": "Compound_35705", + "mw": 177.34 + }, + { + "smiles": "CC[N+](C)(CC)C1CSSC1.[I-]", + "cid": 35706, + "name": "Compound_35706", + "mw": 319.28 + }, + { + "smiles": "CCCC[NH+](CCCC)C1CSSC1.C(=O)(C(=O)[O-])O", + "cid": 35708, + "name": "Compound_35708", + "mw": 323.48 + }, + { + "smiles": "CCCCN(CCCC)C1CSSC1", + "cid": 35709, + "name": "Compound_35709", + "mw": 233.45 + }, + { + "smiles": "CCCC[N+](C)(CCCC)C1CSSC1.[I-]", + "cid": 35710, + "name": "Compound_35710", + "mw": 375.38 + }, + { + "smiles": "C[N+]1(CCCCCC1)C2CSSC2.[I-]", + "cid": 35712, + "name": "Compound_35712", + "mw": 345.31 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 35714, + "name": "Compound_35714", + "mw": 596.19 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC)CCC.[Cl-]", + "cid": 35715, + "name": "Compound_35715", + "mw": 419.05 + }, + { + "smiles": "CCCCCCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC)CCC", + "cid": 35716, + "name": "Compound_35716", + "mw": 382.59 + }, + { + "smiles": "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O", + "cid": 35717, + "name": "Compound_35717", + "mw": 221.21 + }, + { + "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 35718, + "name": "Compound_35718", + "mw": 257.76 + }, + { + "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)N", + "cid": 35719, + "name": "Compound_35719", + "mw": 221.3 + }, + { + "smiles": "CC(=O)CC[N+](C)(C)C.[I-]", + "cid": 35720, + "name": "Compound_35720", + "mw": 257.12 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[Ag+].[Ag+]", + "cid": 35723, + "name": "Compound_35723", + "mw": 642.21 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)O)S(=O)(=O)O", + "cid": 35724, + "name": "Compound_35724", + "mw": 428.49 + }, + { + "smiles": "C1CC2CC3CC1CC(C2)(C3)O", + "cid": 35725, + "name": "Compound_35725", + "mw": 166.26 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.CBr", + "cid": 35726, + "name": "Compound_35726", + "mw": 350.3 + }, + { + "smiles": "CCCCC(C)(CCC)C(=O)O", + "cid": 35727, + "name": "Compound_35727", + "mw": 172.27 + }, + { + "smiles": "CCCCCC(CCC)C(=O)O", + "cid": 35728, + "name": "Compound_35728", + "mw": 172.27 + }, + { + "smiles": "COC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 35729, + "name": "Compound_35729", + "mw": 183.59 + }, + { + "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O", + "cid": 35730, + "name": "Compound_35730", + "mw": 518.69 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O", + "cid": 35731, + "name": "Compound_35731", + "mw": 481.63 + }, + { + "smiles": "C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 35733, + "name": "Compound_35733", + "mw": 613.62 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2[C@H](OC([C@H](C2O)O)CO)O)I)N(C)C(=O)C)I", + "cid": 35734, + "name": "Compound_35734", + "mw": 789.1 + }, + { + "smiles": "COC1=NC(=NC(=N1)C(CCl)(Cl)Cl)OC", + "cid": 35735, + "name": "Compound_35735", + "mw": 272.52 + }, + { + "smiles": "CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", + "cid": 35736, + "name": "Compound_35736", + "mw": 329.33 + }, + { + "smiles": "C1CCC(CC1)NCCCO", + "cid": 35737, + "name": "Compound_35737", + "mw": 157.26 + }, + { + "smiles": "C1COCC[NH+]1CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C[NH+]5CCOCC5)O.[Cl-].[Cl-]", + "cid": 35738, + "name": "Compound_35738", + "mw": 573.43 + }, + { + "smiles": "C1COCCN1CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)CN5CCOCC5)O", + "cid": 35739, + "name": "Compound_35739", + "mw": 500.5 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 35740, + "name": "Compound_35740", + "mw": 1287.92 + }, + { + "smiles": "C1C(=O)NC(=O)N1OCC2=CC=C(C=C2)Cl", + "cid": 35742, + "name": "Compound_35742", + "mw": 240.65 + }, + { + "smiles": "CCCC1=C(C=C(C=C1)C)O", + "cid": 35743, + "name": "Compound_35743", + "mw": 150.22 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C=O", + "cid": 35745, + "name": "Compound_35745", + "mw": 175.01 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C=O", + "cid": 35746, + "name": "Compound_35746", + "mw": 175.01 + }, + { + "smiles": "CCCC(C)C1(C(=O)N(C(=O)N(C1=O)COC)COC)CC=C", + "cid": 35747, + "name": "Compound_35747", + "mw": 326.39 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCO", + "cid": 35748, + "name": "Compound_35748", + "mw": 247.26 + }, + { + "smiles": "C1CNC(N1)C(C(C(F)(F)F)(F)F)(F)F", + "cid": 35749, + "name": "Compound_35749", + "mw": 240.12 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC=C2)N", + "cid": 35750, + "name": "Compound_35750", + "mw": 230.23 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", + "cid": 35751, + "name": "Compound_35751", + "mw": 261.32 + }, + { + "smiles": "CC1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C", + "cid": 35752, + "name": "Compound_35752", + "mw": 275.35 + }, + { + "smiles": "CCN1C(=O)C=C(C1=O)C", + "cid": 35753, + "name": "Compound_35753", + "mw": 139.15 + }, + { + "smiles": "CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C", + "cid": 35754, + "name": "Compound_35754", + "mw": 281.31 + }, + { + "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", + "cid": 35755, + "name": "Compound_35755", + "mw": 276.34 + }, + { + "smiles": "CC1CCCC2C1(CC(C2)(C)C(C)C)C", + "cid": 35756, + "name": "Compound_35756", + "mw": 208.39 + }, + { + "smiles": "CC(=O)NC1=CC=C(O1)C(=O)OC", + "cid": 35757, + "name": "Compound_35757", + "mw": 183.16 + }, + { + "smiles": "CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1", + "cid": 35758, + "name": "Compound_35758", + "mw": 291.39 + }, + { + "smiles": "C[NH+]1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1.[Cl-]", + "cid": 35759, + "name": "Compound_35759", + "mw": 327.86 + }, + { + "smiles": "C1CCCCCC(=O)C(CCCC1)Br", + "cid": 35760, + "name": "Compound_35760", + "mw": 261.2 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 35761, + "name": "Compound_35761", + "mw": 376.88 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 35762, + "name": "Compound_35762", + "mw": 307.99 + }, + { + "smiles": "CCCN1C(=C(N=C1Br)Br)Br", + "cid": 35763, + "name": "Compound_35763", + "mw": 346.85 + }, + { + "smiles": "COC1=CC=C(C=C1)OC(=O)C=CC(=O)OC2=CC=C(C=C2)OC", + "cid": 35764, + "name": "Compound_35764", + "mw": 328.32 + }, + { + "smiles": "CC1=NN(C(=C1C(=O)C2=CC=CC=C2F)N)C", + "cid": 35765, + "name": "Compound_35765", + "mw": 233.25 + }, + { + "smiles": "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N", + "cid": 35766, + "name": "Compound_35766", + "mw": 527.52 + }, + { + "smiles": "CC1CCCC2=CC=CC=C12.CC1=C2CCCCC2=CC=C1", + "cid": 35767, + "name": "Compound_35767", + "mw": 292.47 + }, + { + "smiles": "CC(C)CCCCC(C)CCCC(C)C", + "cid": 35768, + "name": "Compound_35768", + "mw": 212.42 + }, + { + "smiles": "COP(=O)(O)OC1=CC=C(C=C1)C#N", + "cid": 35771, + "name": "Compound_35771", + "mw": 213.13 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@]5(CC4C3CN2C1)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O", + "cid": 35772, + "name": "Compound_35772", + "mw": 657.8 + }, + { + "smiles": "CC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2", + "cid": 35773, + "name": "Compound_35773", + "mw": 286.33 + }, + { + "smiles": "CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C", + "cid": 35775, + "name": "Compound_35775", + "mw": 286.31 + }, + { + "smiles": "C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C)C)C)C)OC", + "cid": 35776, + "name": "Compound_35776", + "mw": 708.97 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2SCCS2", + "cid": 35777, + "name": "Compound_35777", + "mw": 225.38 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 35778, + "name": "Compound_35778", + "mw": 344.88 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN(CC)CC", + "cid": 35779, + "name": "Compound_35779", + "mw": 308.42 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC3=C(C=C2)NC=C3CCN", + "cid": 35780, + "name": "Compound_35780", + "mw": 252.32 + }, + { + "smiles": "C1=C(C=C(C2=C1C(=CN2)CCN)O)O", + "cid": 35781, + "name": "Compound_35781", + "mw": 192.22 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCC[NH+]1CCN(CC1)C.[Cl-]", + "cid": 35782, + "name": "Compound_35782", + "mw": 334.93 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCCN1CCN(CC1)C", + "cid": 35783, + "name": "Compound_35783", + "mw": 298.47 + }, + { + "smiles": "CCCCC(C)C(C)O", + "cid": 35784, + "name": "Compound_35784", + "mw": 130.23 + }, + { + "smiles": "CCC(=O)C1CC(CC=C1C)C(C)C", + "cid": 35785, + "name": "Compound_35785", + "mw": 194.32 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)N[N+]2=CC3=CC=CC=C3C=C2.[Cl-]", + "cid": 35787, + "name": "Compound_35787", + "mw": 284.75 + }, + { + "smiles": "C(C(C(C(Cl)Cl)Cl)Cl)Cl", + "cid": 35789, + "name": "Compound_35789", + "mw": 230.35 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CS2", + "cid": 35790, + "name": "Compound_35790", + "mw": 148.23 + }, + { + "smiles": "CC1CCCCC12SCCS2", + "cid": 35791, + "name": "Compound_35791", + "mw": 188.36 + }, + { + "smiles": "C1CSC(S1)C2=CC=CS2", + "cid": 35792, + "name": "Compound_35792", + "mw": 188.34 + }, + { + "smiles": "CCN1C(=NNC1=O)C2=CC=C(C=C2)Cl", + "cid": 35793, + "name": "Compound_35793", + "mw": 223.66 + }, + { + "smiles": "C=CCN1C=CN=C1", + "cid": 35794, + "name": "Compound_35794", + "mw": 108.14 + }, + { + "smiles": "CC1=CN=C(N=C1N=C(N)N)N=C(N)N", + "cid": 35795, + "name": "Compound_35795", + "mw": 208.23 + }, + { + "smiles": "C1=CN=C(N=C1NN=C(N)N)NN=C(N)N", + "cid": 35796, + "name": "Compound_35796", + "mw": 224.23 + }, + { + "smiles": "CC1=CN=C(N=C1NN=C(N)N)NN=C(N)N", + "cid": 35797, + "name": "Compound_35797", + "mw": 238.26 + }, + { + "smiles": "CC1=CC(=NC(=N1)N)NN=C(N)N", + "cid": 35798, + "name": "Compound_35798", + "mw": 181.2 + }, + { + "smiles": "C1=CC(=CC(=C1)F)C(C[NH3+])O.[Br-]", + "cid": 35799, + "name": "Compound_35799", + "mw": 236.08 + }, + { + "smiles": "C1=CC(=CC(=C1)F)C(CN)O", + "cid": 35800, + "name": "Compound_35800", + "mw": 155.17 + }, + { + "smiles": "C(CCl)C=CCl", + "cid": 35801, + "name": "Compound_35801", + "mw": 125.0 + }, + { + "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F", + "cid": 35802, + "name": "Compound_35802", + "mw": 313.29 + }, + { + "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3", + "cid": 35803, + "name": "Compound_35803", + "mw": 259.27 + }, + { + "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C", + "cid": 35804, + "name": "Compound_35804", + "mw": 398.63 + }, + { + "smiles": "CC1([C@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C", + "cid": 35805, + "name": "Compound_35805", + "mw": 457.61 + }, + { + "smiles": "CC1=CC(=NC(=N1)NN=C(N)N)NN=C(N)N", + "cid": 35806, + "name": "Compound_35806", + "mw": 238.26 + }, + { + "smiles": "CC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35807, + "name": "Compound_35807", + "mw": 369.33 + }, + { + "smiles": "CCC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35809, + "name": "Compound_35809", + "mw": 383.36 + }, + { + "smiles": "CCCCC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])[O-]", + "cid": 35811, + "name": "Compound_35811", + "mw": 321.38 + }, + { + "smiles": "CC(C)CC[NH2+]CC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])[O-]", + "cid": 35813, + "name": "Compound_35813", + "mw": 321.38 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35815, + "name": "Compound_35815", + "mw": 431.4 + }, + { + "smiles": "COC1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35817, + "name": "Compound_35817", + "mw": 461.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35819, + "name": "Compound_35819", + "mw": 521.48 + }, + { + "smiles": "CC1=CCCC(C1CCC(=O)C)(C)C", + "cid": 35821, + "name": "Compound_35821", + "mw": 194.32 + }, + { + "smiles": "CCC=CCCCCC(=O)O", + "cid": 35822, + "name": "Compound_35822", + "mw": 156.23 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 35823, + "name": "Compound_35823", + "mw": 326.44 + }, + { + "smiles": "C[C@@H]1[C@@H](C2=C(O1)C=CC(=C2)[N+](C)(C)C)O.[I-]", + "cid": 35824, + "name": "Compound_35824", + "mw": 335.18 + }, + { + "smiles": "C[C@@H]1[C@H](C2=C(O1)C=CC(=C2)[N+](C)(C)C)O.[I-]", + "cid": 35826, + "name": "Compound_35826", + "mw": 335.18 + }, + { + "smiles": "C[C@@H]1[C@H](C2=C(O1)C(=CC=C2)[N+](C)(C)C)O.[I-]", + "cid": 35828, + "name": "Compound_35828", + "mw": 335.18 + }, + { + "smiles": "CC1C(=O)C2=C(O1)C=CC(=C2)[N+](C)(C)C.[I-]", + "cid": 35830, + "name": "Compound_35830", + "mw": 333.17 + }, + { + "smiles": "CC1C(=O)C2=C(O1)C(=CC=C2)[N+](C)(C)C.[I-]", + "cid": 35832, + "name": "Compound_35832", + "mw": 333.17 + }, + { + "smiles": "COC(=O)C1=CN2CCC1CC2", + "cid": 35834, + "name": "Compound_35834", + "mw": 167.21 + }, + { + "smiles": "C1C[NH+](CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 35835, + "name": "Compound_35835", + "mw": 390.86 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"C1C2CC3CC1CC(C2)N=C3NN.Cl", + "cid": 35845, + "name": "Compound_35845", + "mw": 215.73 + }, + { + "smiles": "C1C2CC3CC1CC(C2)N=C3NN", + "cid": 35846, + "name": "Compound_35846", + "mw": 179.27 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC", + "cid": 35847, + "name": "Compound_35847", + "mw": 466.84 + }, + { + "smiles": "C(COCCOCCN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]", + "cid": 35848, + "name": "Compound_35848", + "mw": 424.31 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)SC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", + "cid": 35849, + "name": "Compound_35849", + "mw": 403.5 + }, + { + "smiles": "COC1=CC=CC=C1C=CC(=O)C2=C(C=CC(=C2)Cl)OCCCC(=O)O", + "cid": 35850, + "name": "Compound_35850", + "mw": 374.82 + }, + { + "smiles": "CC1=CC=C(C=C1)C[NH2+]CC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 35851, + "name": "Compound_35851", + "mw": 445.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)CCl)CCl", + "cid": 35853, + "name": "Compound_35853", + "mw": 255.1 + }, + { + "smiles": "COCCOCC1=CC=CC=C1", + "cid": 35855, + "name": "Compound_35855", + "mw": 166.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CC#N", + "cid": 35856, + "name": "Compound_35856", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C(Cl)Cl", + "cid": 35857, + "name": "Compound_35857", + "mw": 204.06 + }, + { + "smiles": "CC(C)C1CCCC(C1)C2CCCCC2", + "cid": 35858, + "name": "Compound_35858", + "mw": 208.39 + }, + { + "smiles": "CCCCCCCCCCCCC=CCCCCC(=O)O", + "cid": 35859, + "name": "Compound_35859", + "mw": 296.49 + }, + { + "smiles": "C=CCCCCCCC(=O)O", + "cid": 35860, + "name": "Compound_35860", + "mw": 156.22 + }, + { + "smiles": "CC1=CC2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C14", + "cid": 35861, + "name": "Compound_35861", + "mw": 266.34 + }, + { + "smiles": "CSC(C#N)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 35862, + "name": "Compound_35862", + "mw": 251.27 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)NC(C#N)SC", + "cid": 35863, + "name": "Compound_35863", + "mw": 236.3 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=O", + "cid": 35864, + "name": "Compound_35864", + "mw": 206.24 + }, + { + "smiles": "CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C=NN5C6=CC=C(C=C6)F)C", + "cid": 35865, + "name": "Compound_35865", + "mw": 506.62 + }, + { + "smiles": "CNCCOC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 35868, + "name": "Compound_35868", + "mw": 267.37 + }, + { + "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)COC(=O)C", + "cid": 35869, + "name": "Compound_35869", + "mw": 264.32 + }, + { + "smiles": "CC(=O)OC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1", + "cid": 35870, + "name": "Compound_35870", + "mw": 284.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCC[NH3+].C(CCC(=O)[O-])CC(=O)O", + "cid": 35871, + "name": "Compound_35871", + "mw": 348.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCN", + "cid": 35872, + "name": "Compound_35872", + "mw": 202.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCCC[NH3+].C(CCC(=O)[O-])CC(=O)O", + "cid": 35873, + "name": "Compound_35873", + "mw": 376.5 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCCCCCN", + "cid": 35874, + "name": "Compound_35874", + "mw": 230.35 + }, + { + "smiles": "CC(=C(Cl)Cl)CCl", + "cid": 35875, + "name": "Compound_35875", + "mw": 159.44 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 35876, + "name": "Compound_35876", + "mw": 514.66 + }, + { + "smiles": "CC(C)CNCCCCNCC(C)C", + "cid": 35877, + "name": "Compound_35877", + "mw": 200.37 + }, + { + "smiles": "CCOC(=O)NC1CC2=CC=CC=C2CC3=CC=CC=C13", + "cid": 35878, + "name": "Compound_35878", + "mw": 281.36 + }, + { + "smiles": "CNC(=O)ON=C1C2=C(CCC3=CC=CC=C31)N=CC=C2", + "cid": 35879, + "name": "Compound_35879", + "mw": 281.31 + }, + { + "smiles": "C[NH+](C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 35880, + "name": "Compound_35880", + "mw": 305.8 + }, + { + "smiles": "C#CC1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O", + "cid": 35881, + "name": "Compound_35881", + "mw": 235.29 + }, + { + "smiles": "C1CC2=C(C=CC=N2)C(=O)C3=C1C=CC(=C3)Cl", + "cid": 35882, + "name": "Compound_35882", + "mw": 243.69 + }, + { + "smiles": "CCN(CC)CCC(=NOC(=O)NC1=CC=C(C=C1)OC)C2=CC=CC=C2.Cl", + "cid": 35883, + "name": "Compound_35883", + "mw": 405.93 + }, + { + "smiles": "CCN(CC)CCC(=NOC(=O)NC1=CC=C(C=C1)OC)C2=CC=CC=C2", + "cid": 35884, + "name": "Compound_35884", + "mw": 369.47 + }, + { + "smiles": "CCCCC1(OCC(=O)[C@@]2(O1)[C@@H](C[C@@H]3C2(C[C@@H](C4C3C[C@@H](C5=CC(=O)C=CC45C)F)O)C)C)O", + "cid": 35885, + "name": "Compound_35885", + "mw": 476.59 + }, + { + "smiles": "C[C@H]1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2([C@]1(C(=O)CO)O)C)O)C)C=NN5C6=CC=C(C=C6)F)C", + "cid": 35886, + "name": "Compound_35886", + "mw": 506.62 + }, + { + "smiles": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3", + "cid": 35887, + "name": "Compound_35887", + "mw": 357.5 + }, + { + "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)C", + "cid": 35888, + "name": "Compound_35888", + "mw": 346.61 + }, + { + "smiles": "CN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31", + "cid": 35890, + "name": "Compound_35890", + "mw": 297.42 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)OC)O)O", + "cid": 35891, + "name": "Compound_35891", + "mw": 366.5 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C(C)(C)C", + "cid": 35892, + "name": "Compound_35892", + "mw": 310.83 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 35893, + "name": "Compound_35893", + "mw": 262.35 + }, + { + "smiles": "CCCN1CCC(C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 35894, + "name": "Compound_35894", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C(C)C", + "cid": 35895, + "name": "Compound_35895", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C", + "cid": 35896, + "name": "Compound_35896", + "mw": 262.35 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C", + "cid": 35897, + "name": "Compound_35897", + "mw": 282.77 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 35898, + "name": "Compound_35898", + "mw": 276.38 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 35899, + "name": "Compound_35899", + "mw": 296.8 + }, + { + "smiles": "CCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 35900, + "name": "Compound_35900", + "mw": 290.41 + }, + { + "smiles": "CCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 35901, + "name": "Compound_35901", + "mw": 310.82 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCC[NH+](C2)C(C)C.[Cl-]", + "cid": 35902, + "name": "Compound_35902", + "mw": 326.87 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C(C)C", + "cid": 35903, + "name": "Compound_35903", + "mw": 290.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCC[NH+](C2)C(C)C.[Cl-]", + "cid": 35904, + "name": "Compound_35904", + "mw": 347.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C(C)C", + "cid": 35905, + "name": "Compound_35905", + "mw": 310.83 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCCN(C2)C(C)(C)C", + "cid": 35906, + "name": "Compound_35906", + "mw": 304.43 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCC[NH+](C2)C(C)(C)C.[Cl-]", + "cid": 35907, + "name": "Compound_35907", + "mw": 361.31 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCCN(C2)C(C)(C)C", + "cid": 35908, + "name": "Compound_35908", + "mw": 324.85 + }, + { + "smiles": "CCCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 35909, + "name": "Compound_35909", + "mw": 324.85 + }, + { + "smiles": "CCCC[NH+]1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C.[Cl-]", + "cid": 35910, + "name": "Compound_35910", + "mw": 340.9 + }, + { + "smiles": "CCCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 35911, + "name": "Compound_35911", + "mw": 304.43 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCCN(C2)C", + "cid": 35912, + "name": "Compound_35912", + "mw": 248.33 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3)OC.[Br-]", + "cid": 35913, + "name": "Compound_35913", + "mw": 364.28 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3)OC", + "cid": 35914, + "name": "Compound_35914", + "mw": 283.37 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=C(C=C3)Cl)OC.[Br-]", + "cid": 35915, + "name": "Compound_35915", + "mw": 398.73 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)Cl)OC", + "cid": 35916, + "name": "Compound_35916", + "mw": 317.82 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3F)OC.[Br-]", + "cid": 35917, + "name": "Compound_35917", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3F)OC", + "cid": 35918, + "name": "Compound_35918", + "mw": 301.36 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC(=CC=C3)F)OC.[Br-]", + "cid": 35919, + "name": "Compound_35919", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC(=CC=C3)F)OC", + "cid": 35920, + "name": "Compound_35920", + "mw": 301.36 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=C(C=C3)F)OC.[Br-]", + "cid": 35921, + "name": "Compound_35921", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)F)OC", + "cid": 35922, + "name": "Compound_35922", + "mw": 301.36 + }, + { + "smiles": "CN(C)CCC1=C(C2=CC=CC=C2SC3=CC=CC=C31)OCCN(C)C", + "cid": 35924, + "name": "Compound_35924", + "mw": 368.55 + }, + { + "smiles": "CN(C)CCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1", + "cid": 35926, + "name": "Compound_35926", + "mw": 297.42 + }, + { + "smiles": "CN(C)CCCC1=C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)OCCCN(C)C", + "cid": 35928, + "name": "Compound_35928", + "mw": 431.05 + }, + { + "smiles": "CCCN1CCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 35929, + "name": "Compound_35929", + "mw": 296.8 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C(C)C", + "cid": 35930, + "name": "Compound_35930", + "mw": 296.8 + }, + { + "smiles": "CC1=NC1C(=O)O", + "cid": 35931, + "name": "Compound_35931", + "mw": 99.09 + }, + { + "smiles": "COC1=C(C=C2C[NH+](CCC2=C1)CC3=CC=CC=C3Cl)OC.[Br-]", + "cid": 35932, + "name": "Compound_35932", + "mw": 398.73 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CC3=CC=CC=C3Cl)OC", + "cid": 35933, + "name": "Compound_35933", + "mw": 317.82 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C6=CC=CC=C6)C(=O)CO)C)O)F", + "cid": 35934, + "name": "Compound_35934", + "mw": 498.59 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O", + "cid": 35935, + "name": "Compound_35935", + "mw": 251.71 + }, + { + "smiles": "C1CN(CCN1C2C3=CC=CC=C3CC4=CC=CC=C4C2=O)C5=CC=CC=C5", + "cid": 35936, + "name": "Compound_35936", + "mw": 368.48 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)C2=CC=CC=C2.[Br-]", + "cid": 35938, + "name": "Compound_35938", + "mw": 284.2 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=CC=CC=C2", + "cid": 35939, + "name": "Compound_35939", + "mw": 203.29 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)OC", + "cid": 35940, + "name": "Compound_35940", + "mw": 396.56 + }, + { + "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N.[Cl-]", + "cid": 35941, + "name": "Compound_35941", + "mw": 374.87 + }, + { + "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N", + "cid": 35942, + "name": "Compound_35942", + "mw": 338.41 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(C2=CC(=CC=C2)C(F)(F)F)OC", + "cid": 35943, + "name": "Compound_35943", + "mw": 323.36 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 35944, + "name": "Compound_35944", + "mw": 214.22 + }, + { + "smiles": "CCC=CBr", + "cid": 35945, + "name": "Compound_35945", + "mw": 135.0 + }, + { + "smiles": "C#CCN1C(=O)C2=CC=CC=C2CS1(=O)=O", + "cid": 35946, + "name": "Compound_35946", + "mw": 235.26 + }, + { + "smiles": "COC1=CC(=CC(=C1OCC[NH+]2CCOCC2)OC)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 35947, + "name": "Compound_35947", + "mw": 407.89 + }, + { + "smiles": "COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C(=O)C3=CC=CC=C3", + "cid": 35948, + "name": "Compound_35948", + "mw": 371.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl", + "cid": 35949, + "name": "Compound_35949", + "mw": 405.88 + }, + { + "smiles": "COC1=CC(=CC(=C1OCC[NH+]2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 35950, + "name": "Compound_35950", + "mw": 442.34 + }, + { + "smiles": "COC1=CC(=CC(=C1OCCOCC[NH+]2CCOCC2)OC)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 35951, + "name": "Compound_35951", + "mw": 451.95 + }, + { + "smiles": "COC1=CC(=CC(=C1OCCOCCN2CCOCC2)OC)C(=O)C3=CC=CC=C3", + "cid": 35952, + "name": "Compound_35952", + "mw": 415.49 + }, + { + "smiles": "CN(C)C(=S)SCN1CCOCC1", + "cid": 35953, + "name": "Compound_35953", + "mw": 220.36 + }, + { + "smiles": "CCCN1C(=O)CC2=CC=CC=C2S1(=O)=O", + "cid": 35954, + "name": "Compound_35954", + "mw": 239.3 + }, + { + "smiles": "C#CCN1C(=O)CC2=CC=CC=C2S1(=O)=O", + "cid": 35955, + "name": "Compound_35955", + "mw": 235.26 + }, + { + "smiles": "CCC1=NC(=NC(=N1)C(C)Cl)CC", + "cid": 35956, + "name": "Compound_35956", + "mw": 199.68 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OCCOC)NCC", + "cid": 35957, + "name": "Compound_35957", + "mw": 241.29 + }, + { + "smiles": "COC1=CC(=CC(=C1OCCOCCN2CCOCC2)OC)C(=O)C3=CC=C(C=C3)Cl", + "cid": 35958, + "name": "Compound_35958", + "mw": 449.93 + }, + { + "smiles": "CC(C)(C)C1CCC(CC1)NC(=O)C2=CC=CC=C2", + "cid": 35959, + "name": "Compound_35959", + "mw": 259.39 + }, + { + "smiles": "COC1=CC(=CC(=C1O)OC)C=C", + "cid": 35960, + "name": "Compound_35960", + "mw": 180.2 + }, + { + "smiles": "C1=COC(=C1)C2=CSC(=N2)NNC=O", + "cid": 35961, + "name": "Compound_35961", + "mw": 209.23 + }, + { + "smiles": "CC(CCN(CCCl)C1=CC=C(C=C1)N)C2=CC=C(C=C2)N", + "cid": 35962, + "name": "Compound_35962", + "mw": 317.86 + }, + { + "smiles": "CN(C)CCC(C12CC3CC(C1)CC(C3)C2)O.Cl", + "cid": 35963, + "name": "Compound_35963", + "mw": 273.85 + }, + { + "smiles": "CN(C)CCC(C12CC3CC(C1)CC(C3)C2)O", + "cid": 35964, + "name": "Compound_35964", + "mw": 237.39 + }, + { + "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2Cl.Cl", + "cid": 35965, + "name": "Compound_35965", + "mw": 306.32 + }, + { + "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2Cl", + "cid": 35966, + "name": "Compound_35966", + "mw": 269.86 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)O.C1=CC(=CC=C1N)S(=O)(=O)O.[Zn]", + "cid": 35967, + "name": "Compound_35967", + "mw": 411.78 + }, + { + "smiles": "CCC1(C(C(C(O1)C)O)O)CC", + "cid": 35968, + "name": "Compound_35968", + "mw": 174.24 + }, + { + "smiles": "CN(C)C1CSSSC1.C(=O)(C(=O)O)O", + "cid": 35969, + "name": "Compound_35969", + "mw": 271.38 + }, + { + "smiles": "CN(C)C1CSSSC1", + "cid": 35970, + "name": "Compound_35970", + "mw": 181.35 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)NC.Cl", + "cid": 35971, + "name": "Compound_35971", + "mw": 285.9 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)NC", + "cid": 35972, + "name": "Compound_35972", + "mw": 249.44 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4)NC.Cl", + "cid": 35973, + "name": "Compound_35973", + "mw": 319.92 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4)NC", + "cid": 35974, + "name": "Compound_35974", + "mw": 283.46 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)N(C)C.Cl", + "cid": 35975, + "name": "Compound_35975", + "mw": 292.29 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Cl)N(C)C", + "cid": 35976, + "name": "Compound_35976", + "mw": 255.83 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)N(C)C.Cl", + "cid": 35977, + "name": "Compound_35977", + "mw": 299.93 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2)C)C)C)N(C)C", + "cid": 35978, + "name": "Compound_35978", + "mw": 263.47 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)N(C)C.Cl", + "cid": 35979, + "name": "Compound_35979", + "mw": 334.37 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)N(C)C", + "cid": 35980, + "name": "Compound_35980", + "mw": 297.91 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)C.Cl", + "cid": 35981, + "name": "Compound_35981", + "mw": 257.85 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)C", + "cid": 35982, + "name": "Compound_35982", + "mw": 221.39 + }, + { + "smiles": "CC(C)N(C)C(C)CC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 35983, + "name": "Compound_35983", + "mw": 285.9 + }, + { + "smiles": "CC(C)N(C)C(C)CC12CC3CC(C1)CC(C3)C2", + "cid": 35984, + "name": "Compound_35984", + "mw": 249.44 + }, + { + "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 35985, + "name": "Compound_35985", + "mw": 271.88 + }, + { + "smiles": "CC(C)NC(C)CC12CC3CC(C1)CC(C3)C2", + "cid": 35986, + "name": "Compound_35986", + "mw": 235.41 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCCNCC4=CC=CC=C4.Cl", + "cid": 35987, + "name": "Compound_35987", + "mw": 319.92 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCCNCC4=CC=CC=C4", + "cid": 35988, + "name": "Compound_35988", + "mw": 283.46 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CC4=CC=CC=C4.Cl", + "cid": 35989, + "name": "Compound_35989", + "mw": 333.95 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CC4=CC=CC=C4", + "cid": 35990, + "name": "Compound_35990", + "mw": 297.49 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Br)NC.Cl", + "cid": 35991, + "name": "Compound_35991", + "mw": 322.72 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2Br)NC", + "cid": 35992, + "name": "Compound_35992", + "mw": 286.26 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 35993, + "name": "Compound_35993", + "mw": 243.82 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2", + "cid": 35994, + "name": "Compound_35994", + "mw": 207.36 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 35995, + "name": "Compound_35995", + "mw": 229.79 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2", + "cid": 35996, + "name": "Compound_35996", + "mw": 193.33 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCCN.Cl", + "cid": 35997, + "name": "Compound_35997", + "mw": 229.79 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCCN", + "cid": 35998, + "name": "Compound_35998", + "mw": 193.33 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4CCCCC4)NC.Cl", + "cid": 35999, + "name": "Compound_35999", + "mw": 325.97 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2C4CCCCC4)NC", + "cid": 36000, + "name": "Compound_36000", + "mw": 289.51 + }, + { + "smiles": "CC(CC12CC3CC(C1Cl)CC(C3)C2Cl)NC.Cl", + "cid": 36001, + "name": "Compound_36001", + "mw": 312.71 + }, + { + "smiles": "CC(CC12CC3CC(C1Cl)CC(C3)C2Cl)NC", + "cid": 36002, + "name": "Compound_36002", + "mw": 276.25 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 36003, + "name": "Compound_36003", + "mw": 243.82 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2", + "cid": 36004, + "name": "Compound_36004", + "mw": 207.36 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 36005, + "name": "Compound_36005", + "mw": 257.85 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2", + "cid": 36006, + "name": "Compound_36006", + "mw": 221.39 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCCC4.Cl", + "cid": 36007, + "name": "Compound_36007", + "mw": 283.89 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N4CCCC4", + "cid": 36008, + "name": "Compound_36008", + "mw": 247.43 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CCO.Cl", + "cid": 36009, + "name": "Compound_36009", + "mw": 287.87 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N(C)CCO", + "cid": 36010, + "name": "Compound_36010", + "mw": 251.41 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NCCO.Cl", + "cid": 36011, + "name": "Compound_36011", + "mw": 273.85 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)NCCO", + "cid": 36012, + "name": "Compound_36012", + "mw": 237.39 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)Br)NC.Cl", + "cid": 36013, + "name": "Compound_36013", + "mw": 322.72 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)Br)NC", + "cid": 36014, + "name": "Compound_36014", + "mw": 286.26 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)O)NC.Cl", + "cid": 36015, + "name": "Compound_36015", + "mw": 259.82 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)O)NC", + "cid": 36016, + "name": "Compound_36016", + "mw": 223.36 + }, + { + "smiles": "C1=NC2=C(N1)C(=NC=N2)NCCCCCC(=O)O", + "cid": 36017, + "name": "Compound_36017", + "mw": 249.27 + }, + { + "smiles": "CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3CC4=CC=CC=C24)O", + "cid": 36018, + "name": "Compound_36018", + "mw": 308.43 + }, + { + "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)CC[NH3+].[Cl-]", + "cid": 36019, + "name": "Compound_36019", + "mw": 289.81 + }, + { + "smiles": "C1C2=CC=CC=C2[C@@H]([C@@H](C3=CC=CC=C31)O)CCN", + "cid": 36020, + "name": "Compound_36020", + "mw": 253.34 + }, + { + "smiles": "CC1CC(C(=O)O1)(CC=C)C2=NC3=CC=CC=C3N2", + "cid": 36021, + "name": "Compound_36021", + "mw": 256.31 + }, + { + "smiles": "CC1=CC(=CC(=C1O)O)Cl", + "cid": 36022, + "name": "Compound_36022", + "mw": 158.58 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)CC#N", + "cid": 36023, + "name": "Compound_36023", + "mw": 196.05 + }, + { + "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)NC.Cl", + "cid": 36025, + "name": "Compound_36025", + "mw": 257.85 + }, + { + "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)NC", + "cid": 36026, + "name": "Compound_36026", + "mw": 221.39 + }, + { + "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)C)C", + "cid": 36027, + "name": "Compound_36027", + "mw": 319.36 + }, + { + "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C", + "cid": 36028, + "name": "Compound_36028", + "mw": 335.36 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CC[NH+](C2)C(C)(C)C.[Cl-]", + "cid": 36029, + "name": "Compound_36029", + "mw": 326.87 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C(C)(C)C", + "cid": 36030, + "name": "Compound_36030", + "mw": 290.41 + }, + { + "smiles": "C1CC2C3C(C4CCCC4=C2C1)C(=O)CCC3=O", + "cid": 36031, + "name": "Compound_36031", + "mw": 244.33 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 36032, + "name": "Compound_36032", + "mw": 257.25 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2NC(=O)C3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 36033, + "name": "Compound_36033", + "mw": 366.29 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2NC(=O)C3=C1C=C(C=C3)Cl", + "cid": 36034, + "name": "Compound_36034", + "mw": 329.83 + }, + { + "smiles": "CCN(CC)CCCN1C2=CC=CC=C2CNC3=CC=CC=C31", + "cid": 36035, + "name": "Compound_36035", + "mw": 309.46 + }, + { + "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C[NH2+]C3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 36036, + "name": "Compound_36036", + "mw": 340.3 + }, + { + "smiles": "CNCCCN1C2=CC=CC=C2CNC3=CC=CC=C31", + "cid": 36037, + "name": "Compound_36037", + "mw": 267.38 + }, + { + "smiles": "C[NH2+]CCC[NH+]1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 36038, + "name": "Compound_36038", + "mw": 340.3 + }, + { + "smiles": "CNCCCN1CC2=CC=CC=C2NC3=CC=CC=C31", + "cid": 36039, + "name": "Compound_36039", + "mw": 267.38 + }, + { + "smiles": "C[NH+](C)CCC[NH+]1CC2=C(C=C(C=C2)Cl)NC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 36040, + "name": "Compound_36040", + "mw": 388.77 + }, + { + "smiles": "CN(C)CCCN1CC2=C(C=C(C=C2)Cl)NC3=CC=CC=C31", + "cid": 36041, + "name": "Compound_36041", + "mw": 315.85 + }, + { + "smiles": "CN1C2=CC=CC=C2NC3=CC=CC=C3C1=O", + "cid": 36042, + "name": "Compound_36042", + "mw": 224.26 + }, + { + "smiles": "CC[NH+](CC)CCN1CC2=CC=CC=C2NC3=CC=CC=C31.[Cl-]", + "cid": 36043, + "name": "Compound_36043", + "mw": 331.89 + }, + { + "smiles": "CCN(CC)CCN1CC2=CC=CC=C2NC3=CC=CC=C31", + "cid": 36044, + "name": "Compound_36044", + "mw": 295.43 + }, + { + "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C3[NH2+]1.[Cl-]", + "cid": 36045, + "name": "Compound_36045", + "mw": 232.71 + }, + { + "smiles": "C1C2=CC=CC=C2NC3=CC=CC=C3N1", + "cid": 36046, + "name": "Compound_36046", + "mw": 196.25 + }, + { + "smiles": "CN1CC2=CC=CC=C2N(C3=CC=CC=C31)C", + "cid": 36047, + "name": "Compound_36047", + "mw": 224.31 + }, + { + "smiles": "CC(=O)N(C1=CC=CC=C1)C2=CC=C(C=C2)OC", + "cid": 36049, + "name": "Compound_36049", + "mw": 241.29 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCCN(CC)CC", + "cid": 36050, + "name": "Compound_36050", + "mw": 271.44 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCCCN1CCCCC1", + "cid": 36051, + "name": "Compound_36051", + "mw": 283.46 + }, + { + "smiles": "CC(=O)OCC(COC(=O)O)O", + "cid": 36052, + "name": "Compound_36052", + "mw": 178.14 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C", + "cid": 36053, + "name": "Compound_36053", + "mw": 394.43 + }, + { + "smiles": "C1CCCNC(CC1)CN=C(N)N", + "cid": 36054, + "name": "Compound_36054", + "mw": 184.29 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OC", + "cid": 36055, + "name": "Compound_36055", + "mw": 321.38 + }, + { + "smiles": "CCCCC(=CCC)C(=O)C", + "cid": 36056, + "name": "Compound_36056", + "mw": 154.25 + }, + { + "smiles": "CCN(CC)CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 36057, + "name": "Compound_36057", + "mw": 339.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH3+].[Cl-]", + "cid": 36059, + "name": "Compound_36059", + "mw": 263.77 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN", + "cid": 36060, + "name": "Compound_36060", + "mw": 227.31 + }, + { + "smiles": "CC1=CC=CC=C1C(C)(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", + "cid": 36061, + "name": "Compound_36061", + "mw": 319.88 + }, + { + "smiles": "CC1=CC=CC=C1C(C)(C2=CC=CC=C2)OCCN(C)C", + "cid": 36062, + "name": "Compound_36062", + "mw": 283.42 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2SC)OCC[NH+](C)C.[Cl-]", + "cid": 36063, + "name": "Compound_36063", + "mw": 351.94 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2SC)OCCN(C)C", + "cid": 36064, + "name": "Compound_36064", + "mw": 315.48 + }, + { + "smiles": "CC(=O)C1=CC(=CN1)[N+](=O)[O-]", + "cid": 36065, + "name": "Compound_36065", + "mw": 154.12 + }, + { + "smiles": "CC(=O)C1=CC=C(N1)[N+](=O)[O-]", + "cid": 36066, + "name": "Compound_36066", + "mw": 154.12 + }, + { + "smiles": "C1=CC(=C(C=C1N=C=S)Cl)Br", + "cid": 36067, + "name": "Compound_36067", + "mw": 248.53 + }, + { + "smiles": "[CH]CCCCCNC(=O)CCCCC(=O)[N]", + "cid": 36070, + "name": "Compound_36070", + "mw": 224.3 + }, + { + "smiles": "CCCCC(C(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)C(=O)O", + "cid": 36072, + "name": "Compound_36072", + "mw": 352.39 + }, + { + "smiles": "CCCCN1CCC[C@@H](C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 36073, + "name": "Compound_36073", + "mw": 324.85 + }, + { + "smiles": "CC1=CC=CC=C1SCC(=O)N", + "cid": 36074, + "name": "Compound_36074", + "mw": 181.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2CC3=CC=C(C=C3)Cl)(C[NH3+])O.[Cl-]", + "cid": 36075, + "name": "Compound_36075", + "mw": 339.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2CC3=CC=C(C=C3)Cl)(CN)O", + "cid": 36076, + "name": "Compound_36076", + "mw": 302.76 + }, + { + "smiles": "C[N+]1(CCC2=C1C=CC(=C2)Cl)C.[Br-]", + "cid": 36077, + "name": "Compound_36077", + "mw": 262.58 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)CC1=CC=CC=C1.[Br-]", + "cid": 36079, + "name": "Compound_36079", + "mw": 302.21 + }, + { + "smiles": "CC(=O)OC1CCC(CC1)C(C)(C)C", + "cid": 36081, + "name": "Compound_36081", + "mw": 198.31 + }, + { + "smiles": "CN(C)C1CCC2=C(C1)C3=CC=CC=C3N2", + "cid": 36082, + "name": "Compound_36082", + "mw": 214.31 + }, + { + "smiles": "CC(CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@H](CC(C3=C)O)O)C", + "cid": 36083, + "name": "Compound_36083", + "mw": 416.65 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 36084, + "name": "Compound_36084", + "mw": 344.88 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN(CC)CC", + "cid": 36085, + "name": "Compound_36085", + "mw": 308.42 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 36086, + "name": "Compound_36086", + "mw": 344.88 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN(CC)CC", + "cid": 36087, + "name": "Compound_36087", + "mw": 308.42 + }, + { + "smiles": "CC1=CCC(C[C@@H]1O)C(C)(C)O", + "cid": 36089, + "name": "Compound_36089", + "mw": 170.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CSC5=C(C4=N3)C=C(C=C5)Cl", + "cid": 36090, + "name": "Compound_36090", + "mw": 319.82 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC4=CC=CC=C4", + "cid": 36091, + "name": "Compound_36091", + "mw": 257.34 + }, + { + "smiles": "CCCCN1CCC[C@H](C1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 36092, + "name": "Compound_36092", + "mw": 324.85 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 36093, + "name": "Compound_36093", + "mw": 369.29 + }, + { + "smiles": "C1=CC(=C(C=C1C(C[NH2+]CCCCCC[NH2+]CC(C2=CC(=C(C=C2)O)O)O)O)O)O.[O-]S(=O)(=O)[O-]", + "cid": 36094, + "name": "Compound_36094", + "mw": 518.59 + }, + { + "smiles": "CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)[O-].CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)[O-].[Ca+2]", + "cid": 36096, + "name": "Compound_36096", + "mw": 668.88 + }, + { + "smiles": "CCCC(C(CC)CNC(=O)CCC)OC(=O)CCC(=O)O", + "cid": 36097, + "name": "Compound_36097", + "mw": 315.41 + }, + { + "smiles": "CCC1=C(SC(=N1)C)C", + "cid": 36098, + "name": "Compound_36098", + "mw": 141.24 + }, + { + "smiles": "CC1CCC2C1CCC2", + "cid": 36099, + "name": "Compound_36099", + "mw": 124.23 + }, + { + "smiles": "CC1CCC(C2=CC(=CC(=C12)C)C)O", + "cid": 36100, + "name": "Compound_36100", + "mw": 190.29 + }, + { + "smiles": "CCOP(=O)(C)OP(=O)(C)OCC", + "cid": 36101, + "name": "Compound_36101", + "mw": 230.14 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H](C)CC2=CC=CC=C2", + "cid": 36102, + "name": "Compound_36102", + "mw": 332.43 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C2=CC=C(C=C2)N", + "cid": 36104, + "name": "Compound_36104", + "mw": 184.24 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=C(C=C2)O", + "cid": 36105, + "name": "Compound_36105", + "mw": 269.3 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC=CC=C1", + "cid": 36106, + "name": "Compound_36106", + "mw": 246.27 + }, + { + "smiles": "CCCCOCCOC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl", + "cid": 36107, + "name": "Compound_36107", + "mw": 349.25 + }, + { + "smiles": "CCCCCCOCCCCC", + "cid": 36108, + "name": "Compound_36108", + "mw": 172.31 + }, + { + "smiles": "CN(C)CC(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 36109, + "name": "Compound_36109", + "mw": 257.33 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3SC2=C(C4=CC=CC=C14)C", + "cid": 36110, + "name": "Compound_36110", + "mw": 262.38 + }, + { + "smiles": "CCC1CCC2=CC=CC=C2C1", + "cid": 36111, + "name": "Compound_36111", + "mw": 160.26 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OO[N+](=O)[O-]", + "cid": 36112, + "name": "Compound_36112", + "mw": 183.12 + }, + { + "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C4=C(C=CC=C24)C#N", + "cid": 36113, + "name": "Compound_36113", + "mw": 267.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C25", + "cid": 36114, + "name": "Compound_36114", + "mw": 292.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC(=CC=C4)Cl", + "cid": 36115, + "name": "Compound_36115", + "mw": 276.77 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F", + "cid": 36116, + "name": "Compound_36116", + "mw": 310.32 + }, + { + "smiles": "COC1=CC=CC(=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 36117, + "name": "Compound_36117", + "mw": 272.35 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 36118, + "name": "Compound_36118", + "mw": 285.39 + }, + { + "smiles": "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O", + "cid": 36119, + "name": "Compound_36119", + "mw": 447.53 + }, + { + "smiles": "C1CC(CCC1O)Br", + "cid": 36120, + "name": "Compound_36120", + "mw": 179.06 + }, + { + "smiles": "C1CCCCCC(CCCCC1)OCCO", + "cid": 36121, + "name": "Compound_36121", + "mw": 228.38 + }, + { + "smiles": "C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O.[Cl-]", + "cid": 36122, + "name": "Compound_36122", + "mw": 377.87 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCOC2=CC=CC=C2)CCCl.[Cl-]", + "cid": 36124, + "name": "Compound_36124", + "mw": 326.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCOC2=CC=CC=C2)CCCl", + "cid": 36125, + "name": "Compound_36125", + "mw": 289.81 + }, + { + "smiles": "CC(C)N(C(C)C)C(C)C1=NN=CO1", + "cid": 36127, + "name": "Compound_36127", + "mw": 197.28 + }, + { + "smiles": "CC(CC1=NN=CO1)N2CCCCC2", + "cid": 36128, + "name": "Compound_36128", + "mw": 195.27 + }, + { + "smiles": "CCC(C1=NN=CO1)N2CCCCC2", + "cid": 36129, + "name": "Compound_36129", + "mw": 195.27 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 36130, + "name": "Compound_36130", + "mw": 270.38 + }, + { + "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C21", + "cid": 36131, + "name": "Compound_36131", + "mw": 326.48 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=CC2=C1C=CC(=C2)Cl", + "cid": 36132, + "name": "Compound_36132", + "mw": 304.82 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1CCCC2=CC=CC=C12", + "cid": 36133, + "name": "Compound_36133", + "mw": 274.41 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1CC2=CC=CC=C2CN1", + "cid": 36134, + "name": "Compound_36134", + "mw": 275.4 + }, + { + "smiles": "CC(C)NCCNC(=O)C1CC2=CC=CC=C2CN1", + "cid": 36135, + "name": "Compound_36135", + "mw": 261.37 + }, + { + "smiles": "C1CN=C(N1)CN(C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43", + "cid": 36136, + "name": "Compound_36136", + "mw": 329.4 + }, + { + "smiles": "CC(=CC(=O)OCC1=C(C=C(C=C1)Cl)Cl)OP(=O)(OC)OC", + "cid": 36137, + "name": "Compound_36137", + "mw": 369.14 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)[N+](CCC7=CC(=C6OC)OC)(C)C)OC)C.[I-].[I-]", + "cid": 36138, + "name": "Compound_36138", + "mw": 904.62 + }, + { + "smiles": "C1=CC(=CC=C1[C@@H](C(=O)O)N)O", + "cid": 36143, + "name": "Compound_36143", + "mw": 167.16 + }, + { + "smiles": "CC1=C(NC=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C", + "cid": 36144, + "name": "Compound_36144", + "mw": 538.69 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O", + "cid": 36145, + "name": "Compound_36145", + "mw": 534.69 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)N)N=C(N)N", + "cid": 36147, + "name": "Compound_36147", + "mw": 208.23 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)N=C(N)N", + "cid": 36149, + "name": "Compound_36149", + "mw": 175.19 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)NC(=O)OCC#C", + "cid": 36150, + "name": "Compound_36150", + "mw": 223.66 + }, + { + "smiles": "CCC(C)(C#C)OC(=O)NC1=CC=CC=C1", + "cid": 36151, + "name": "Compound_36151", + "mw": 217.27 + }, + { + "smiles": "CC1=CC(=CC=C1)CCNN", + "cid": 36152, + "name": "Compound_36152", + "mw": 150.22 + }, + { + "smiles": "CC(=CC1C(C1(C)C)[14C](=O)O)C", + "cid": 36153, + "name": "Compound_36153", + "mw": 170.23 + }, + { + "smiles": "CC(CC1=NN=CO1)C2CCCN2", + "cid": 36154, + "name": "Compound_36154", + "mw": 181.24 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)C2=CC=C(C=C2)C", + "cid": 36155, + "name": "Compound_36155", + "mw": 418.49 + }, + { + "smiles": "CC(C[NH+]1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O)O.[Cl-]", + "cid": 36156, + "name": "Compound_36156", + "mw": 406.34 + }, + { + "smiles": "CC(CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O)O", + "cid": 36157, + "name": "Compound_36157", + "mw": 369.87 + }, + { + "smiles": "CSP(=O)(O)SC", + "cid": 36158, + "name": "Compound_36158", + "mw": 158.18 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br", + "cid": 36159, + "name": "Compound_36159", + "mw": 564.69 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", + "cid": 36160, + "name": "Compound_36160", + "mw": 801.38 + }, + { + "smiles": "C1C2CC3CC1CC(C2)NC3CCN=C(N)N.Cl.Cl", + "cid": 36161, + "name": "Compound_36161", + "mw": 309.28 + }, + { + "smiles": "C1C2CC3CC1CC(C2)NC3CCN=C(N)N", + "cid": 36162, + "name": "Compound_36162", + "mw": 236.36 + }, + { + "smiles": "C1C2CC3CC1CC(C2)N=C3N.[N+](=O)(O)[O-]", + "cid": 36163, + "name": "Compound_36163", + "mw": 227.26 + }, + { + "smiles": "C1C2CC3CC1CC(C2)N=C3N", + "cid": 36164, + "name": "Compound_36164", + "mw": 164.25 + }, + { + "smiles": "C1C2CC3CC1CC(C2)N=C3NNC4=CC=CC=C4", + "cid": 36166, + "name": "Compound_36166", + "mw": 255.37 + }, + { + "smiles": "COC1=CC=C(C=C1)NNC2=NC3CC4CC(C3)CC2C4", + "cid": 36168, + "name": "Compound_36168", + "mw": 285.39 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(C2)C", + "cid": 36179, + "name": "Compound_36179", + "mw": 248.33 + }, + { + "smiles": "CC1=NON=C1C(=O)N", + "cid": 36180, + "name": "Compound_36180", + "mw": 127.1 + }, + { + "smiles": "CC1=NON=C1C(=O)NN", + "cid": 36181, + "name": "Compound_36181", + "mw": 142.12 + }, + { + "smiles": "CCOC(=O)C=CC1=CC(=CC(=C1)C(C)C)C(C)C", + "cid": 36182, + "name": "Compound_36182", + "mw": 260.38 + }, + { + "smiles": "C(CN1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br)N3C(=O)C4=C(C3=O)C(=C(C(=C4Br)Br)Br)Br", + "cid": 36183, + "name": "Compound_36183", + "mw": 951.47 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 36185, + "name": "Compound_36185", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl", + "cid": 36186, + "name": "Compound_36186", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 36187, + "name": "Compound_36187", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl", + "cid": 36188, + "name": "Compound_36188", + "mw": 326.44 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1OC.[Cl-]", + "cid": 36189, + "name": "Compound_36189", + "mw": 259.78 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1OC", + "cid": 36190, + "name": "Compound_36190", + "mw": 223.32 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N(C1=O)C)OC", + "cid": 36192, + "name": "Compound_36192", + "mw": 203.24 + }, + { + "smiles": "C1=CC=C(C(=C1)CCNN)F", + "cid": 36193, + "name": "Compound_36193", + "mw": 154.19 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CC4=CC=C(C=C4)NC5=CC=CC=C5C(=O)O", + "cid": 36194, + "name": "Compound_36194", + "mw": 361.49 + }, + { + "smiles": "CC1=CN=[N+](C2=CC=CC=C12)C.[I-]", + "cid": 36195, + "name": "Compound_36195", + "mw": 286.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NOC(=O)C2=COC=C2", + "cid": 36197, + "name": "Compound_36197", + "mw": 231.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)C(=O)O)O", + "cid": 36198, + "name": "Compound_36198", + "mw": 292.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC(=C3)C(=O)O)O", + "cid": 36199, + "name": "Compound_36199", + "mw": 292.29 + }, + { + "smiles": "CC(=O)NC1=CC(=CC(=C1)C(=O)O)CC(=O)NC", + "cid": 36200, + "name": "Compound_36200", + "mw": 250.25 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC4=CC=CC=C4C(=O)O", + "cid": 36201, + "name": "Compound_36201", + "mw": 271.36 + }, + { + "smiles": "COC(=O)C(O)SCC[NH3+].[Cl-]", + "cid": 36202, + "name": "Compound_36202", + "mw": 201.67 + }, + { + "smiles": "COC(=O)C(O)SCCN", + "cid": 36203, + "name": "Compound_36203", + "mw": 165.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCC(=O)O", + "cid": 36205, + "name": "Compound_36205", + "mw": 202.21 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)C2=CC=CC=C2C(=O)O", + "cid": 36206, + "name": "Compound_36206", + "mw": 246.29 + }, + { + "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C.C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 36207, + "name": "Compound_36207", + "mw": 544.76 + }, + { + "smiles": "CCCC[N+](C)(CCCC)CCCC.[OH-]", + "cid": 36208, + "name": "Compound_36208", + "mw": 217.4 + }, + { + "smiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.[Co]", + "cid": 36210, + "name": "Compound_36210", + "mw": 421.32 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O", + "cid": 36211, + "name": "Compound_36211", + "mw": 323.35 + }, + { + "smiles": "CC1=CC(=NC(=N1)N=C(N)NN)N=C(N)NN", + "cid": 36213, + "name": "Compound_36213", + "mw": 238.26 + }, + { + "smiles": "CC1=CN=C(N=C1N=C(N)NN)N=C(N)NN", + "cid": 36215, + "name": "Compound_36215", + "mw": 238.26 + }, + { + "smiles": "C1=CN=C(N=C1N=C(N)NN)N=C(N)NN", + "cid": 36217, + "name": "Compound_36217", + "mw": 224.23 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 36218, + "name": "Compound_36218", + "mw": 291.99 + }, + { + "smiles": "C1CNC2=C1C=C(C=C2)[N+](=O)[O-]", + "cid": 36219, + "name": "Compound_36219", + "mw": 164.16 + }, + { + "smiles": "C(C(C(Cl)Cl)(Cl)Cl)(C(Cl)(Cl)Cl)Cl", + "cid": 36220, + "name": "Compound_36220", + "mw": 333.68 + }, + { + "smiles": "CCCCC[Hg].CCCCC[Hg+].[SH-]", + "cid": 36221, + "name": "Compound_36221", + "mw": 576.54 + }, + { + "smiles": "CCCCC[Hg]", + "cid": 36223, + "name": "Compound_36223", + "mw": 271.73 + }, + { + "smiles": "CCC1=CN=CC(=N1)C=C", + "cid": 36224, + "name": "Compound_36224", + "mw": 134.18 + }, + { + "smiles": "CCC1=CN=C(C(=N1)C)CC", + "cid": 36225, + "name": "Compound_36225", + "mw": 150.22 + }, + { + "smiles": "CC1=[NH+]C2=C(S1)C=CC(=C2)[NH3+].[Cl-].[Cl-]", + "cid": 36228, + "name": "Compound_36228", + "mw": 237.16 + }, + { + "smiles": "CC1=NC2=C(S1)C=CC(=C2)N", + "cid": 36229, + "name": "Compound_36229", + "mw": 164.23 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC(=O)C2=CC=CC=C2O1", + "cid": 36230, + "name": "Compound_36230", + "mw": 245.28 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", + "cid": 36231, + "name": "Compound_36231", + "mw": 360.88 + }, + { + "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.OS(=O)(=O)[O-]", + "cid": 36232, + "name": "Compound_36232", + "mw": 396.53 + }, + { + "smiles": "CCOC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36233, + "name": "Compound_36233", + "mw": 311.16 + }, + { + "smiles": "CCOC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 36234, + "name": "Compound_36234", + "mw": 300.61 + }, + { + "smiles": "C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]", + "cid": 36235, + "name": "Compound_36235", + "mw": 272.56 + }, + { + "smiles": "C[Hg].OP(=O)(O)O", + "cid": 36236, + "name": "Compound_36236", + "mw": 313.62 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 36237, + "name": "Compound_36237", + "mw": 322.66 + }, + { + "smiles": "CCC(C)NCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CNC(C)CC", + "cid": 36238, + "name": "Compound_36238", + "mw": 474.63 + }, + { + "smiles": "C[NH+]1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3.C(=CC(=O)[O-])C(=O)O", + "cid": 36239, + "name": "Compound_36239", + "mw": 354.41 + }, + { + "smiles": "COC(=O)CC(=O)CCl", + "cid": 36240, + "name": "Compound_36240", + "mw": 150.56 + }, + { + "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)CCCC(=O)O)Cl", + "cid": 36241, + "name": "Compound_36241", + "mw": 280.79 + }, + { + "smiles": "CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C", + "cid": 36242, + "name": "Compound_36242", + "mw": 284.14 + }, + { + "smiles": "CC(C(C(Cl)(Cl)Cl)O)O", + "cid": 36243, + "name": "Compound_36243", + "mw": 193.46 + }, + { + "smiles": "CC1=CC2=C(CC(CC2)[NH3+])C=C1OC.[Cl-]", + "cid": 36244, + "name": "Compound_36244", + "mw": 227.73 + }, + { + "smiles": "CC1=CC2=C(CC(CC2)N)C=C1OC", + "cid": 36245, + "name": "Compound_36245", + "mw": 191.27 + }, + { + "smiles": "CCOC1C=C(C(=O)O1)Cl", + "cid": 36246, + "name": "Compound_36246", + "mw": 162.57 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCC(=O)O", + "cid": 36247, + "name": "Compound_36247", + "mw": 256.43 + }, + { + "smiles": "CC1=CSC(=N1)NNC=O", + "cid": 36248, + "name": "Compound_36248", + "mw": 157.2 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2", + "cid": 36249, + "name": "Compound_36249", + "mw": 212.25 + }, + { + "smiles": "COC1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]", + "cid": 36250, + "name": "Compound_36250", + "mw": 314.12 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C=CC(=O)O", + "cid": 36251, + "name": "Compound_36251", + "mw": 227.06 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 36252, + "name": "Compound_36252", + "mw": 599.56 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", + "cid": 36253, + "name": "Compound_36253", + "mw": 526.63 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36254, + "name": "Compound_36254", + "mw": 459.31 + }, + { + "smiles": "C1=CC(=CC=C1N(CCBr)CCBr)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36255, + "name": "Compound_36255", + "mw": 548.21 + }, + { + "smiles": "CCN(CC(C)Cl)C1=CC=C(C=C1)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36256, + "name": "Compound_36256", + "mw": 438.89 + }, + { + "smiles": "CCN(CCCl)C1=CC=C(C=C1)CNC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36257, + "name": "Compound_36257", + "mw": 421.84 + }, + { + "smiles": "CCN(CC(C)Cl)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36258, + "name": "Compound_36258", + "mw": 421.84 + }, + { + "smiles": "C1=CC(=CC=C1N(CCI)CCI)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36259, + "name": "Compound_36259", + "mw": 642.21 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=CC=C3F)OC.[Br-]", + "cid": 36260, + "name": "Compound_36260", + "mw": 378.24 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=CC=C3F)OC", + "cid": 36261, + "name": "Compound_36261", + "mw": 297.33 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC(=CC=C3)F)OC.[Br-]", + "cid": 36262, + "name": "Compound_36262", + "mw": 378.24 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC(=CC=C3)F)OC", + "cid": 36263, + "name": "Compound_36263", + "mw": 297.33 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=C(C=C3)F)OC.[Br-]", + "cid": 36264, + "name": "Compound_36264", + "mw": 378.24 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=C(C=C3)F)OC", + "cid": 36265, + "name": "Compound_36265", + "mw": 297.33 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=CC=C3)OC.[Br-]", + "cid": 36266, + "name": "Compound_36266", + "mw": 360.25 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=CC=C3)OC", + "cid": 36267, + "name": "Compound_36267", + "mw": 279.34 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC)OC.[Br-]", + "cid": 36268, + "name": "Compound_36268", + "mw": 420.3 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC)OC", + "cid": 36269, + "name": "Compound_36269", + "mw": 339.39 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC=C(C=C3)Cl)OC.[Br-]", + "cid": 36270, + "name": "Compound_36270", + "mw": 394.7 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=C(C=C3)Cl)OC", + "cid": 36271, + "name": "Compound_36271", + "mw": 313.78 + }, + { + "smiles": "CC1(C(N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C", + "cid": 36272, 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"name": "Compound_36281", + "mw": 215.34 + }, + { + "smiles": "CCCCCCC(=O)C1=CC=NC=C1", + "cid": 36282, + "name": "Compound_36282", + "mw": 191.27 + }, + { + "smiles": "C1CCN[C@H](C1)[C@H](C2=CC(=C(C=C2)O)O)O", + "cid": 36283, + "name": "Compound_36283", + "mw": 223.27 + }, + { + "smiles": "CC(CCC(=O)C1=COC=C1)O", + "cid": 36284, + "name": "Compound_36284", + "mw": 168.19 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)NCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 36285, + "name": "Compound_36285", + "mw": 597.59 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C(=O)NCCN(CC)CC", + "cid": 36286, + "name": "Compound_36286", + "mw": 524.67 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 36287, + "name": "Compound_36287", + "mw": 627.61 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", + "cid": 36288, + "name": "Compound_36288", + "mw": 554.69 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC.[Cl-]", + "cid": 36289, + "name": "Compound_36289", + "mw": 512.07 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC", + "cid": 36290, + "name": "Compound_36290", + "mw": 475.61 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3O2", + "cid": 36291, + "name": "Compound_36291", + "mw": 310.4 + }, + { + "smiles": "CCC(C)OC(C)(C)C", + "cid": 36292, + "name": "Compound_36292", + "mw": 130.23 + }, + { + "smiles": "CCN(C(=O)NC(=O)N)N=O", + "cid": 36293, + "name": "Compound_36293", + "mw": 160.13 + }, + { + "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N", + "cid": 36294, + "name": "Compound_36294", + "mw": 467.52 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NSC(=N2)SCC(=O)O", + "cid": 36296, + "name": "Compound_36296", + "mw": 252.32 + }, + { + "smiles": "CC1=NC(=CC2=CC=CC=C2Cl)C(=O)O1", + "cid": 36297, + "name": "Compound_36297", + "mw": 221.64 + }, + { + "smiles": "C[NH+](C1=CC=CC=C1)N.OS(=O)(=O)[O-]", + "cid": 36298, + "name": "Compound_36298", + "mw": 220.25 + }, + { + "smiles": "CN(C1=CC=CC=C1)N", + "cid": 36299, + "name": "Compound_36299", + "mw": 122.17 + }, + { + "smiles": "CC(C)[Hg].O", + "cid": 36300, + "name": "Compound_36300", + "mw": 261.69 + }, + { + "smiles": "CC(C)[Hg]", + "cid": 36301, + "name": "Compound_36301", + "mw": 243.68 + }, + { + "smiles": "C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4.Cl", + "cid": 36302, + "name": "Compound_36302", + "mw": 373.88 + }, + { + "smiles": "C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4", + "cid": 36303, + "name": "Compound_36303", + "mw": 337.42 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 36304, + "name": "Compound_36304", + "mw": 291.99 + }, + { + "smiles": "CSC1=NC(=NC(=N1)CCl)CCl", + "cid": 36305, + "name": "Compound_36305", + "mw": 224.12 + }, + { + "smiles": "C(C(CBr)Cl)Cl", + "cid": 36306, + "name": "Compound_36306", + "mw": 191.88 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 36307, + "name": "Compound_36307", + "mw": 273.31 + }, + { + "smiles": "CC(C)CCC=CC(=O)C", + "cid": 36308, + "name": "Compound_36308", + "mw": 140.23 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)O)C)NC(=O)N(CCCl)N=O", + "cid": 36309, + "name": "Compound_36309", + "mw": 299.71 + }, + { + "smiles": "CCCCCC1C[C@@H]([NH2+]C1)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl.[Cl-]", + "cid": 36310, + "name": "Compound_36310", + "mw": 475.48 + }, + { + "smiles": "CCCCCC1C[C@@H](NC1)C(=O)NC(C2[C@@H](C(C([C@H](O2)SC)O)O)O)[C@H](C)Cl", + "cid": 36311, + "name": "Compound_36311", + "mw": 439.02 + }, + { + "smiles": "CC1(CCC=CC1)O", + "cid": 36312, + "name": "Compound_36312", + "mw": 112.17 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CCC4=CC(=O)CC[C@]34C", + "cid": 36313, + "name": "Compound_36313", + "mw": 412.45 + }, + { + "smiles": "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C", + "cid": 36314, + "name": "Compound_36314", + "mw": 853.92 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)N(C)C)CC=C)O", + "cid": 36315, + "name": "Compound_36315", + "mw": 345.4 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)C2=CC=NC=C2", + "cid": 36316, + "name": "Compound_36316", + "mw": 227.26 + }, + { + "smiles": "C1=CC=NC(=C1)C(=O)C2=CC=C(C=C2)O", + "cid": 36317, + "name": "Compound_36317", + "mw": 199.21 + }, + { + "smiles": "CCN(CCCl)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36322, + "name": "Compound_36322", + "mw": 407.81 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(C2=CC(=CC=C2)Cl)C(Cl)(Cl)Cl", + "cid": 36323, + "name": "Compound_36323", + "mw": 354.49 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C", + "cid": 36324, + "name": "Compound_36324", + "mw": 293.41 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC=NC)C", + "cid": 36326, + "name": "Compound_36326", + "mw": 162.24 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 36327, + "name": "Compound_36327", + "mw": 429.77 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(O2)[N+](=O)[O-]", + "cid": 36328, + "name": "Compound_36328", + "mw": 163.13 + }, + { + "smiles": "CC1=C(OC2=C1C=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 36329, + "name": "Compound_36329", + "mw": 211.6 + }, + { + "smiles": "CC(C)N1C2=CC3=C(C=C2C(=NC1=O)C4=CC(=CC=C4)F)OCO3", + "cid": 36330, + "name": "Compound_36330", + "mw": 326.33 + }, + { + "smiles": "CC(C)N1C2=CC3=C(C=C2C(=NC1=O)C4=CC=CC=C4)OCO3", + "cid": 36331, + "name": "Compound_36331", + "mw": 308.34 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)C", + "cid": 36332, + "name": "Compound_36332", + "mw": 163.22 + }, + { + "smiles": "CCCC(=O)NC1=C(C=CC=C1C)C", + 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"CCCOC(C1=CC=CC=C1)C2=NCCN2", + "cid": 36386, + "name": "Compound_36386", + "mw": 218.3 + }, + { + "smiles": "CCOC(C1=CC(=C(C=C1)Cl)Cl)C2=NCCN2", + "cid": 36387, + "name": "Compound_36387", + "mw": 273.16 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])[NH3+].[Cl-]", + "cid": 36388, + "name": "Compound_36388", + "mw": 174.59 + }, + { + "smiles": "CCC(C)(C#C)OC(C(Cl)(Cl)Cl)O", + "cid": 36389, + "name": "Compound_36389", + "mw": 245.53 + }, + { + "smiles": "CC(C)(C)C1=CC2=CC3=CC(=C(C=C3N=C2C=C1N)N)C(C)(C)C", + "cid": 36390, + "name": "Compound_36390", + "mw": 321.47 + }, + { + "smiles": "CC(C)(C#C)NC(=O)C1=CC=CC=C1", + "cid": 36391, + "name": "Compound_36391", + "mw": 187.24 + }, + { + "smiles": "CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 36392, + "name": "Compound_36392", + "mw": 355.7 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)C", + "cid": 36393, + "name": "Compound_36393", + "mw": 325.45 + }, + { + "smiles": "CC(=O)C1(SCCS1)C", + "cid": 36394, + "name": "Compound_36394", + "mw": 162.28 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=O)C(CC2)C[NH+]3CCCCC3.[Cl-]", + "cid": 36395, + "name": "Compound_36395", + "mw": 309.84 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=O)C(CC2)CN3CCCCC3", + "cid": 36396, + "name": "Compound_36396", + "mw": 273.38 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O)OCC2[C@H](C(C([C@H](O2)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)OC)O)O)O", + "cid": 36397, + "name": "Compound_36397", + "mw": 696.83 + }, + { + "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O", + "cid": 36398, + "name": "Compound_36398", + "mw": 872.96 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)Cl", + "cid": 36399, + "name": "Compound_36399", + "mw": 223.1 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl", + "cid": 36400, + "name": "Compound_36400", + "mw": 291.99 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 36401, + "name": "Compound_36401", + "mw": 291.99 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 36402, + "name": "Compound_36402", + "mw": 291.99 + }, + { + "smiles": "CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]", + "cid": 36403, + "name": "Compound_36403", + "mw": 847.01 + }, + { + "smiles": "CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)O)C(=O)O)[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O", + "cid": 36404, + "name": "Compound_36404", + "mw": 770.83 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C31", + "cid": 36405, + "name": "Compound_36405", + "mw": 327.45 + }, + { + "smiles": "CC(C)C(CCN(C)CC1=CC=CC=C1)(CN=CC(CCN(C)CC2=CC=CC=C2)(C3=CC=CC4=CC=CC=C43)C(C)C)C5=CC=CC6=CC=CC=C65", + "cid": 36406, + "name": "Compound_36406", 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"cid": 36427, + "name": "Compound_36427", + "mw": 401.93 + }, + { + "smiles": "CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C(=O)O", + "cid": 36428, + "name": "Compound_36428", + "mw": 198.22 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)CCC2=CC=CC=C2", + "cid": 36429, + "name": "Compound_36429", + "mw": 239.32 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)CCC2=CC=CC=C2)O", + "cid": 36430, + "name": "Compound_36430", + "mw": 255.32 + }, + { + "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl", + "cid": 36431, + "name": "Compound_36431", + "mw": 421.97 + }, + { + "smiles": "CCCCCN1C(=O)C2C3CC(C2C1=O)C=C3", + "cid": 36432, + "name": "Compound_36432", + "mw": 233.31 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC", + "cid": 36433, + "name": "Compound_36433", + "mw": 382.32 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3OC(=O)C)C(=O)C=C(C4=O)OC)OC(=O)C)OC", + "cid": 36434, + "name": "Compound_36434", + "mw": 466.4 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3OC(=O)C5=CC=CC=C5)C(=O)C=C(C4=O)OC)OC(=O)C6=CC=CC=C6)OC", + "cid": 36435, + "name": "Compound_36435", + "mw": 590.54 + }, + { + "smiles": "CC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=C(C(=C4OC)OC)Br)OC)Br)OC", + "cid": 36436, + "name": "Compound_36436", + "mw": 568.17 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)Cl)C4=CC=CC=C4", + "cid": 36437, + "name": "Compound_36437", + "mw": 448.01 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 36438, + "name": "Compound_36438", + "mw": 433.98 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 36439, + "name": "Compound_36439", + "mw": 462.04 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4.[Cl-]", + "cid": 36440, + "name": "Compound_36440", + "mw": 484.47 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 36441, + "name": "Compound_36441", + "mw": 448.01 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3F)C4=CC=CC=C4", + "cid": 36442, + "name": "Compound_36442", + "mw": 431.56 + }, + { + "smiles": "CC1=CC=CC=C1CN(C)N2C3=CC=CC=C3C(C2=O)(CCCN(C)C)C4=CC=CC=C4", + "cid": 36443, + "name": "Compound_36443", + "mw": 427.59 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3OC)C4=CC=CC=C4", + "cid": 36444, + "name": "Compound_36444", + "mw": 429.56 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3OC)C4=CC=CC=C4", + "cid": 36445, + "name": "Compound_36445", + "mw": 443.59 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)OC)C4=CC=CC=C4", + "cid": 36446, + "name": "Compound_36446", + "mw": 457.62 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC(=CC=C3)OC)C4=CC=CC=C4", + "cid": 36447, + "name": "Compound_36447", + "mw": 443.59 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", + "cid": 36448, + "name": "Compound_36448", + "mw": 429.56 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", + "cid": 36449, + "name": "Compound_36449", + "mw": 457.62 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)OC)C4=CC=CC=C4", + "cid": 36450, + "name": "Compound_36450", + "mw": 443.59 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=C(C=C3)SC)C4=CC=CC=C4", + "cid": 36451, + "name": "Compound_36451", + "mw": 473.69 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C(=CC=C3)OC)Cl)C4=CC=CC=C4", + "cid": 36452, + "name": "Compound_36452", + "mw": 492.06 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CO3)C4=CC=CC=C4", + "cid": 36453, + "name": "Compound_36453", + "mw": 403.53 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CS3)C4=CC=CC=C4", + "cid": 36454, + "name": "Compound_36454", + "mw": 419.59 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC", + "cid": 36455, + "name": "Compound_36455", + "mw": 544.69 + }, + { + "smiles": "CN1CCCN=C1C=CC2=CC=CS2.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 36456, + "name": "Compound_36456", + "mw": 356.4 + }, + { + "smiles": "CC(C(C1=CC(=CC=C1)O)O)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 36457, + "name": "Compound_36457", + "mw": 317.29 + }, + { + "smiles": "CN(CC(=O)O)NC(=O)CC(CC(CN)O)N", + "cid": 36458, + "name": "Compound_36458", + "mw": 248.28 + }, + { + "smiles": "CCCCNCC(=O)C1=CC(=C(C=C1)O)O", + "cid": 36459, + "name": "Compound_36459", + "mw": 223.27 + }, + { + "smiles": "CC(=O)CC1(C2=CC=CC=C2NC1=O)O", + "cid": 36460, + "name": "Compound_36460", + "mw": 205.21 + }, + { + "smiles": "C1=CC=C2C3=C(C=C(C=C3)N)C(C2=C1)O", + "cid": 36461, + "name": "Compound_36461", + "mw": 197.24 + }, + { + "smiles": "C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O", + "cid": 36462, + "name": "Compound_36462", + "mw": 588.56 + }, + { + "smiles": "C1=CC=NC(=C1)C2=CC=CC=[N+]2[O-]", + "cid": 36463, + "name": "Compound_36463", + "mw": 172.19 + }, + { + "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl.[Cl-]", + "cid": 36464, + "name": "Compound_36464", + "mw": 394.3 + }, + { + "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl", + "cid": 36465, + "name": "Compound_36465", + "mw": 357.84 + }, + { + "smiles": "C[NH+]1CCC(C(C1)OC(=O)C2=CC=CC=C2Br)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 36466, + "name": "Compound_36466", + "mw": 438.75 + }, + { + "smiles": "CN1CCC(C(C1)OC(=O)C2=CC=CC=C2Br)C(=O)C3=CC=CC=C3", + "cid": 36467, + "name": "Compound_36467", + "mw": 402.29 + }, + { + "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl.[Cl-]", + "cid": 36468, + "name": "Compound_36468", + "mw": 409.31 + }, + { + "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl", + "cid": 36469, + "name": "Compound_36469", + "mw": 372.85 + }, + { + "smiles": "C1CC(C[NH+](C1)CCCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 36470, + "name": "Compound_36470", + "mw": 387.91 + }, + { + "smiles": "C1CC(CN(C1)CCCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3", + "cid": 36471, + "name": "Compound_36471", + "mw": 351.45 + }, + { + "smiles": "CC(C)[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 36472, + "name": "Compound_36472", + "mw": 387.91 + }, + { + "smiles": "CC(C)N1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", + "cid": 36473, + "name": "Compound_36473", + "mw": 351.45 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", + "cid": 36474, + "name": "Compound_36474", + "mw": 321.97 + }, + { + "smiles": "C[NH+]1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 36475, + "name": "Compound_36475", + "mw": 359.85 + }, + { + "smiles": "CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", + "cid": 36476, + "name": "Compound_36476", + "mw": 323.39 + }, + { + "smiles": "C1=C(C=C(C(=C1OCC(=O)O)Cl)Cl)Cl", + "cid": 36477, + "name": "Compound_36477", + "mw": 255.48 + }, + { + "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)SC(F)(F)Cl)Cl", + "cid": 36478, + "name": "Compound_36478", + "mw": 315.17 + }, + { + "smiles": "C12C3C4C(C1C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 36479, + "name": "Compound_36479", + "mw": 373.32 + }, + { + "smiles": "CC1=C2C(=CC=C1)CC(O2)C[NH3+].[Cl-]", + "cid": 36480, + "name": "Compound_36480", + "mw": 199.68 + }, + { + "smiles": "CC1=C2C(=CC=C1)CC(O2)CN", + "cid": 36481, + "name": "Compound_36481", + "mw": 163.22 + }, + { + "smiles": "C1CC2=CC3=C(C=C2CC1[NH3+])OCO3.[Cl-]", + "cid": 36482, + "name": "Compound_36482", + "mw": 227.69 + }, + { + "smiles": "C1CC2=CC3=C(C=C2CC1N)OCO3", + "cid": 36483, + "name": "Compound_36483", + "mw": 191.23 + }, + { + "smiles": "CC(CCC(C)OS(=O)OC)OS(=O)OC", + "cid": 36484, + "name": "Compound_36484", + "mw": 274.36 + }, + { + "smiles": "CC1=CC2=C(CC(CC2)[NH3+])C=C1.[Cl-]", + "cid": 36485, + "name": "Compound_36485", + "mw": 197.71 + }, + { + "smiles": "CC1=CC2=C(CC(CC2)N)C=C1", + "cid": 36486, + "name": "Compound_36486", + "mw": 161.25 + }, + { + "smiles": "C[NH+](CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1.[Cl-]", + "cid": 36487, + "name": "Compound_36487", + "mw": 319.83 + }, + { + "smiles": "CN(CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1", + "cid": 36488, + "name": "Compound_36488", + "mw": 283.37 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C(=O)N=C2C3=CC=CC=C3)CC4CC4", + "cid": 36489, + "name": "Compound_36489", + "mw": 306.37 + }, + { + "smiles": "C(CC(Cl)Cl)C(Cl)Cl", + "cid": 36490, + "name": "Compound_36490", + "mw": 195.9 + }, + { + "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 36491, + "name": "Compound_36491", + "mw": 441.62 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN4CCCC4)C5=CC=CC=C5", + "cid": 36492, + "name": "Compound_36492", + "mw": 439.6 + }, + { + "smiles": "CC1CCCN(C1)CCCC2(C3=CC=CC=C3N(C2=O)N(C)CC4=CC=CC=C4)C5=CC=CC=C5", + "cid": 36493, + "name": "Compound_36493", + "mw": 467.66 + }, + { + "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 36494, + "name": "Compound_36494", + "mw": 450.03 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 36495, + "name": "Compound_36495", + "mw": 413.57 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 36496, + "name": "Compound_36496", + "mw": 441.62 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 36497, + "name": "Compound_36497", + "mw": 464.05 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 36498, + "name": "Compound_36498", + "mw": 427.59 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCC[NH+](C)C)C4=CC=CC=C4.[Cl-]", + "cid": 36499, + "name": "Compound_36499", + "mw": 464.05 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN(C)C)C4=CC=CC=C4", + "cid": 36500, + "name": "Compound_36500", + "mw": 427.59 + }, + { + "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3Cl)C4=CC=CC=C4", + "cid": 36501, + "name": "Compound_36501", + "mw": 476.06 + }, + { + "smiles": "CCC=CCCOC=O", + "cid": 36502, + "name": "Compound_36502", + "mw": 128.17 + }, + { + "smiles": "CCC=CCCOC(=O)CC", + "cid": 36503, + "name": "Compound_36503", + "mw": 156.22 + }, + { + "smiles": "CCCCC=CCO", + "cid": 36504, + "name": "Compound_36504", + "mw": 114.19 + }, + { + "smiles": "CCN(CC)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", + "cid": 36505, + "name": "Compound_36505", + "mw": 267.33 + }, + { + "smiles": "CC[NH+]1CCC(C1)OC(=O)NC2=CC=CC=C2C.C(=O)(C(=O)[O-])O", + "cid": 36506, + "name": "Compound_36506", + "mw": 338.36 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)NC2=CC=CC=C2C", + "cid": 36507, + "name": "Compound_36507", + "mw": 248.33 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC2CCN(C2)C", + "cid": 36508, + "name": "Compound_36508", + "mw": 234.3 + }, + { + "smiles": "C1C(OC2=C1C=CC=C2Cl)C[NH3+].[Cl-]", + "cid": 36509, + "name": "Compound_36509", + "mw": 220.1 + }, + { + "smiles": "C1C(OC2=C1C=CC=C2Cl)CN", + "cid": 36510, + "name": "Compound_36510", + "mw": 183.64 + }, + { + "smiles": "CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N", + "cid": 36511, + "name": "Compound_36511", + "mw": 1347.66 + }, + { + "smiles": "CC1C(C2=CC=CC=C2C1(C)C)C3=CC=CC=C3", + "cid": 36512, + "name": "Compound_36512", + "mw": 236.36 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3Cl)C4=CC=CC=C4.[Cl-]", + "cid": 36513, + "name": "Compound_36513", + "mw": 484.47 + }, 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"CCN1CCC(CC1)OC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 36530, + "name": "Compound_36530", + "mw": 296.8 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(CC2)C", + "cid": 36531, + "name": "Compound_36531", + "mw": 282.77 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(CC2)C(C)C", + "cid": 36532, + "name": "Compound_36532", + "mw": 290.41 + }, + { + "smiles": "CCCN1CCC(CC1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 36533, + "name": "Compound_36533", + "mw": 290.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)OC2CCN(CC2)C", + "cid": 36534, + "name": "Compound_36534", + "mw": 262.35 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C(=O)C", + "cid": 36535, + "name": "Compound_36535", + "mw": 290.36 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)OC", + "cid": 36536, + "name": "Compound_36536", + "mw": 278.35 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)Br", + "cid": 36537, + "name": "Compound_36537", + "mw": 327.22 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC(=CC=C2)Br", + "cid": 36538, + "name": "Compound_36538", + "mw": 327.22 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)Cl", + "cid": 36539, + "name": "Compound_36539", + "mw": 282.77 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC(=CC=C2)Cl", + "cid": 36540, + "name": "Compound_36540", + "mw": 282.77 + }, + { + "smiles": "CC[NH+]1CCCC(C1)OC(=O)NC2=CC=CC=C2Cl.C(=O)(C(=O)[O-])O", + "cid": 36541, + "name": "Compound_36541", + "mw": 372.81 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC=C2Cl", + "cid": 36542, + "name": "Compound_36542", + "mw": 282.77 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C", + "cid": 36543, + "name": "Compound_36543", + "mw": 262.35 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC(=C2)C", + "cid": 36544, + "name": "Compound_36544", + "mw": 262.35 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=CC=C2C", + "cid": 36545, + "name": "Compound_36545", + "mw": 262.35 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OC2CCN(C2)C", + "cid": 36546, + "name": "Compound_36546", 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"Compound_36555", + "mw": 490.09 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCN4CCCCC4)C5=CC=CC=C5", + "cid": 36556, + "name": "Compound_36556", + "mw": 453.63 + }, + { + "smiles": "CC(C)C1=CC=CC=C1NC2=NCCO2", + "cid": 36557, + "name": "Compound_36557", + "mw": 204.27 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C#N", + "cid": 36558, + "name": "Compound_36558", + "mw": 273.34 + }, + { + "smiles": "CC1C(C(C2=CC=CC=C12)(C)C3=CC=CC=C3)C", + "cid": 36559, + "name": "Compound_36559", + "mw": 236.36 + }, + { + "smiles": "CCC(C)OP(=S)(OC(C)CC)[S-].[Na+]", + "cid": 36560, + "name": "Compound_36560", + "mw": 264.33 + }, + { + "smiles": "CCC(C)OP(=S)(OC(C)CC)S", + "cid": 36561, + "name": "Compound_36561", + "mw": 242.35 + }, + { + "smiles": "C[N+](C)(C)C[C@H](CC(=O)OC)O.[Br-]", + "cid": 36562, + "name": "Compound_36562", + "mw": 256.14 + }, + { + "smiles": "CC1C(C2C(CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O", + "cid": 36564, + "name": "Compound_36564", + "mw": 308.37 + }, + { + "smiles": "CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]", + "cid": 36565, + "name": "Compound_36565", + "mw": 295.34 + }, + { + "smiles": "CC(=O)N1CCC2=C1C=CC(=C2)[N+](=O)[O-]", + "cid": 36566, + "name": "Compound_36566", + "mw": 206.2 + }, + { + "smiles": "CCC1=C(C(=C(C=C1)CC)CC)CC", + "cid": 36568, + "name": "Compound_36568", + "mw": 190.33 + }, + { + "smiles": "CCC1=CC(=C(C(=C1)CC)CC)CC", + "cid": 36569, + "name": "Compound_36569", + "mw": 190.33 + }, + { + "smiles": "CCC1=CC(=C(C=C1CC)CC)CC", + "cid": 36570, + "name": "Compound_36570", + "mw": 190.33 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C#N)O", + "cid": 36571, + "name": "Compound_36571", + "mw": 163.18 + }, + { + "smiles": "C1CN(CCN1C2=NC=CC=N2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 36572, + "name": "Compound_36572", + "mw": 406.92 + }, + { + "smiles": "CC1=CC(=O)NS(=O)(=O)O1", + "cid": 36573, + "name": "Compound_36573", + "mw": 163.15 + }, + { + "smiles": "CC(C)C1CCC(C(C1)O)(C)O", + "cid": 36574, + "name": "Compound_36574", + "mw": 172.27 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3(N=O)Cl", + "cid": 36575, + "name": "Compound_36575", + "mw": 199.68 + }, + { + "smiles": "CC(C)OP(=O)(C)OC1=CC=CC=C1", + "cid": 36576, + "name": "Compound_36576", + "mw": 214.2 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.CC(=N[O-])C(=O)C", + "cid": 36577, + "name": "Compound_36577", + "mw": 342.57 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.C1=CC=C(C=C1)C(=O)N[O-]", + "cid": 36578, + "name": "Compound_36578", + "mw": 378.6 + }, + { + "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC(=CC(=C1[O-])C)C(=O)C", + "cid": 36580, + "name": "Compound_36580", + "mw": 405.67 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)C(=O)C", + "cid": 36581, + "name": "Compound_36581", + "mw": 164.2 + }, + { + "smiles": "CS(=O)(=O)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F", + "cid": 36582, + "name": "Compound_36582", + "mw": 394.86 + }, + { + "smiles": "CCC(C)NC1=NC(=NC(=N1)NC)Cl", + "cid": 36583, + "name": "Compound_36583", + "mw": 215.69 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", + "cid": 36584, + "name": "Compound_36584", + "mw": 225.3 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)CO", + "cid": 36585, + "name": "Compound_36585", + "mw": 194.27 + }, + { + "smiles": "CC(=O)C1=CC(=C(C(=C1)O)O)O", + "cid": 36586, + "name": "Compound_36586", + "mw": 168.15 + }, + { + "smiles": "CC(=O)OCC(=O)C12CC3CC(C1)CC(C3)C2", + "cid": 36587, + "name": "Compound_36587", + "mw": 236.31 + }, + { + "smiles": "COC1=CC(=CC(=C1)Cl)Cl", + "cid": 36588, + "name": "Compound_36588", + "mw": 177.03 + }, + { + "smiles": "C1COCCN1CC2=CC(=O)C=C(C(=C2O)O)CN3CCOCC3", + "cid": 36589, + "name": "Compound_36589", + "mw": 336.39 + }, + { + "smiles": "C1=CC(=C(C(=O)C=C1)O)C(=O)O", + "cid": 36590, + "name": "Compound_36590", + "mw": 166.13 + }, + { + "smiles": "CC(=O)NC1=CC=CC2=C1N=CC=C2", + "cid": 36591, + "name": "Compound_36591", + "mw": 186.21 + }, + { + "smiles": "CCC1C[C@H]2C3CCC4=CC(=O)CCC4[C@H]3CCC2([C@H]1O)C", + "cid": 36592, + "name": "Compound_36592", + "mw": 302.46 + }, + { + "smiles": "CC[C@H]1CC2C3CCC4=CC(=O)CCC4C3CCC2([C@H]1OC(=O)C)C", + "cid": 36593, + "name": "Compound_36593", + "mw": 344.5 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C=C1)OC(=O)NC", + "cid": 36594, + "name": "Compound_36594", + "mw": 215.25 + }, + { + "smiles": "CC(=N[N+](C)(C)C)C1=CC=CC=C1.[I-]", + "cid": 36595, + "name": "Compound_36595", + "mw": 304.18 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)OC(=O)C)C(=O)C(=CC4=O)OC)O)OC", + "cid": 36597, + "name": "Compound_36597", + "mw": 424.36 + }, + { + "smiles": "CCCCCCC(CC(=O)O)O", + "cid": 36599, + "name": "Compound_36599", + "mw": 174.24 + }, + { + "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C", + "cid": 36600, + "name": "Compound_36600", + "mw": 296.37 + }, + { + "smiles": "CN(C)C(=S)N(C1=CC=CC=C1)C(=S)N(C)C", + "cid": 36602, + "name": "Compound_36602", + "mw": 267.42 + }, + { + "smiles": "C1CN2C(=N1)SSC2=S", + "cid": 36603, + "name": "Compound_36603", + "mw": 176.29 + }, 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36612, + "name": "Compound_36612", + "mw": 318.34 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl", + "cid": 36613, + "name": "Compound_36613", + "mw": 253.08 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl", + "cid": 36614, + "name": "Compound_36614", + "mw": 287.53 + }, + { + "smiles": "CCC1(CC(=O)OC1)CC", + "cid": 36617, + "name": "Compound_36617", + "mw": 142.2 + }, + { + "smiles": "CN(C#N)N=O", + "cid": 36618, + "name": "Compound_36618", + "mw": 85.07 + }, + { + "smiles": "C1CC2C=CC=CC=C2C1", + "cid": 36619, + "name": "Compound_36619", + "mw": 132.21 + }, + { + "smiles": "COC1=CC=CC2=C1CCCC2=O", + "cid": 36620, + "name": "Compound_36620", + "mw": 176.21 + }, + { + "smiles": "C1COCCN1CC2=CC(=C(C(=O)C(=C2)CN3CCOCC3)O)CN4CCOCC4", + "cid": 36621, + "name": "Compound_36621", + "mw": 419.52 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)OCC[NH+](C)C.[Cl-]", + "cid": 36623, + "name": "Compound_36623", + "mw": 340.29 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)OCCN(C)C", + "cid": 36624, + "name": "Compound_36624", + "mw": 303.83 + }, + { + "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", + "cid": 36625, + "name": "Compound_36625", + "mw": 338.45 + }, + { + "smiles": "CCCC(=O)OCCCCOCC", + "cid": 36627, + "name": "Compound_36627", + "mw": 188.27 + }, + { + "smiles": "CCCC1=CC=C(S1)C", + "cid": 36628, + "name": "Compound_36628", + "mw": 140.25 + }, + { + "smiles": "CCCC(=CCC)CC", + "cid": 36629, + "name": "Compound_36629", + "mw": 126.24 + }, + { + "smiles": "CC1=CC2=CC3=CC=CC=C3C4=C2C5=C1C6=CC=CC=C6C=C5C=C4", + "cid": 36630, + "name": "Compound_36630", + "mw": 316.4 + }, + { + "smiles": "CC1=C2C=CC3=CC4=CC=CC=C4C5=C3C2=C(C=C5)C6=CC=CC=C16", + "cid": 36631, + "name": "Compound_36631", + "mw": 316.4 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C3C(=C2)C=CC4=CC=CC=C43", + "cid": 36632, + "name": "Compound_36632", + "mw": 243.31 + }, + { + "smiles": "C(CCl)N(C(=N[N+](=O)[O-])N)N=O", + "cid": 36633, + "name": "Compound_36633", + "mw": 195.57 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.Cl", + "cid": 36634, + "name": "Compound_36634", + "mw": 325.84 + }, + { + "smiles": "CN(C)CC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", + "cid": 36635, + "name": "Compound_36635", + "mw": 263.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=CC=CC(=C54)C=C3", + "cid": 36636, + "name": "Compound_36636", + "mw": 268.31 + }, + { + "smiles": "CCOC(C1=C(C=CC=C1Cl)Cl)C(=NO)N", + "cid": 36638, + "name": "Compound_36638", + "mw": 263.12 + }, + { + "smiles": "CCOC(C1=CC=CC=C1Cl)C(=NO)N", + "cid": 36639, + "name": "Compound_36639", + "mw": 228.68 + }, + { + "smiles": "CCOC(C1=CC(=C(C=C1)Cl)Cl)C(=NO)N", + "cid": 36640, + "name": "Compound_36640", + "mw": 263.12 + }, + { + "smiles": "CCCOC(C1=CC=CC=C1)C(=NO)N", + "cid": 36641, + "name": "Compound_36641", + "mw": 208.26 + }, + { + "smiles": "CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)CC)C)CC)C)CC)C", + "cid": 36642, + "name": "Compound_36642", + "mw": 793.05 + }, + { + "smiles": "CCC1=C(C(=C(C(=C1C)C)CC)C)C", + "cid": 36643, + "name": "Compound_36643", + "mw": 190.33 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)O)C", + "cid": 36644, + "name": "Compound_36644", + "mw": 150.22 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)O", + "cid": 36646, + "name": "Compound_36646", + "mw": 158.24 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 36647, + "name": "Compound_36647", + "mw": 360.88 + }, + { + "smiles": "C1CN=C([NH2+]1)SCC(=O)C2=CC(=C(C=C2)Cl)Cl.[Br-]", + "cid": 36648, + "name": "Compound_36648", + "mw": 370.1 + }, + { + "smiles": "C1CN=C(N1)SCC(=O)C2=CC(=C(C=C2)Cl)Cl", + "cid": 36649, + "name": "Compound_36649", + "mw": 289.19 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC=CN2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC=CN5)Cl", + "cid": 36650, + "name": "Compound_36650", + "mw": 482.93 + }, + { + "smiles": "C[NH2+]CC#N.OS(=O)(=O)[O-]", + "cid": 36651, + "name": "Compound_36651", + "mw": 168.17 + }, + { + "smiles": "CNCC#N", + "cid": 36652, + "name": "Compound_36652", + "mw": 70.09 + }, + { + "smiles": "C1CCC2C(C1)C(CCC2=O)O", + "cid": 36653, + "name": "Compound_36653", + "mw": 168.24 + }, + { + "smiles": "CCCCC1=CCC(=O)O1", + "cid": 36654, + "name": "Compound_36654", + "mw": 140.18 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OC", + "cid": 36655, + "name": "Compound_36655", + "mw": 236.27 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1C(=O)OC", + "cid": 36656, + "name": "Compound_36656", + "mw": 208.21 + }, + { + "smiles": "CCC=CCCCCCCCCCCO", + "cid": 36657, + "name": "Compound_36657", + "mw": 212.38 + }, + { + "smiles": "CC1=C(C2=C(N1CC=C)C=CC(=C2)OC)CC(=O)NO", + "cid": 36658, + "name": "Compound_36658", + "mw": 274.32 + }, + { + "smiles": "CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)NO", + "cid": 36659, + "name": "Compound_36659", + "mw": 324.38 + }, + { + "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)NO", + "cid": 36660, + "name": "Compound_36660", + "mw": 234.25 + }, + { + "smiles": "C1=CC(=CC=C1C(C=O)O)Cl", + "cid": 36661, + "name": "Compound_36661", + "mw": 170.59 + }, + { + "smiles": "CN1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O.Cl", + "cid": 36662, + "name": "Compound_36662", + "mw": 367.82 + }, + { + "smiles": "CN1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O", + "cid": 36663, + "name": "Compound_36663", + "mw": 331.36 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)CCl", + "cid": 36664, + "name": "Compound_36664", + "mw": 184.62 + }, + { + "smiles": "C1CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1.Cl", + "cid": 36666, + "name": "Compound_36666", + "mw": 325.88 + }, + { + "smiles": "C1CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1", + "cid": 36667, + "name": "Compound_36667", + "mw": 289.42 + }, + { + "smiles": "CCCCCOCCC=CC", + "cid": 36668, + "name": "Compound_36668", + "mw": 156.27 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)C(F)(F)F", + "cid": 36669, + "name": "Compound_36669", + "mw": 204.15 + }, + { + "smiles": "C1CCC(CC1)[NH3+].C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]", + "cid": 36670, + "name": "Compound_36670", + "mw": 266.3 + }, + { + "smiles": "CCCC1CCC=C1", + "cid": 36671, + "name": "Compound_36671", + "mw": 110.2 + }, + { + "smiles": "C(CCO)CO.C(=O)(C(=O)O)O", + "cid": 36672, + "name": "Compound_36672", + "mw": 180.16 + }, + { + "smiles": "C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F", + "cid": 36673, + "name": "Compound_36673", + "mw": 495.03 + }, + { + "smiles": "CC1=C(C=C(C=C1)CCC2=CC(=C(C=C2)C)C)C", + "cid": 36676, + "name": "Compound_36676", + "mw": 238.37 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)NCCOC(=O)C2=CN=CC=C2", + "cid": 36677, + "name": "Compound_36677", + "mw": 271.28 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(=O)O)Cl", + "cid": 36678, + "name": "Compound_36678", + "mw": 281.14 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)NC(=O)N(C)C", + "cid": 36679, + "name": "Compound_36679", + "mw": 206.29 + }, + { + "smiles": "C(C(C(=O)[O-])OCC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 36680, + "name": "Compound_36680", + "mw": 258.07 + }, + { + "smiles": "C(C(C(=O)O)OCC(=O)O)C(=O)O", + "cid": 36681, + "name": "Compound_36681", + "mw": 192.12 + }, + { + "smiles": "CCCN(CC1CCCO1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 36682, + "name": "Compound_36682", + "mw": 377.32 + }, + { + "smiles": "CCN(CC1CCCO1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 36683, + "name": "Compound_36683", + "mw": 363.29 + }, + { + "smiles": "CC1=CC(=CC=C1)COCCO", + "cid": 36684, + "name": "Compound_36684", + "mw": 166.22 + }, + { + "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C3C4=C(CCC5=CC=CC=C35)N=CC=C4", + "cid": 36686, + "name": "Compound_36686", + "mw": 383.54 + }, + { + "smiles": "CN(C)CCOC(=O)C1C2=C(CCC3=CC=CC=C13)N=CC=C2", + "cid": 36688, + "name": "Compound_36688", + "mw": 310.4 + }, + { + "smiles": "CN(C)CCOC(=O)C1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O", + "cid": 36690, + "name": "Compound_36690", + "mw": 326.4 + }, + { + "smiles": "CN1CCCCC1COC(=O)C2(C3=C(CCC4=CC=CC=C42)N=CC=C3)O", + "cid": 36691, + "name": "Compound_36691", + "mw": 366.46 + }, + { + "smiles": "C1CC2=C(C=CC=[NH+]2)C(C3=CC=CC=C31)[NH3+].C(=O)(C(=O)[O-])[O-]", + "cid": 36697, + "name": "Compound_36697", + "mw": 300.31 + }, + { + "smiles": "C1CC2=C(C=CC=N2)C(C3=CC=CC=C31)N", + "cid": 36698, + "name": "Compound_36698", + "mw": 210.28 + }, + { + "smiles": "CNC(=O)C1C2=C(CCC3=CC=CC=C13)N=CC=C2", + "cid": 36699, + "name": "Compound_36699", + "mw": 252.32 + }, + { + "smiles": "CN1CCN(CC1)C2C3=C(CCC4=CC=CC=C24)N=CC=C3", + "cid": 36700, + "name": "Compound_36700", + "mw": 293.41 + }, + { + "smiles": "CC(C(=O)N(C)C)N1C(=C(C(=N1)Br)Br)Br", + "cid": 36701, + "name": "Compound_36701", + "mw": 403.9 + }, + { + "smiles": "C(C(=O)Cl)P(=O)(Cl)Cl", + "cid": 36702, + "name": "Compound_36702", + "mw": 195.37 + }, + { + "smiles": "CCOP(=O)(CC(=O)[O-])OCC.[K+]", + "cid": 36703, + "name": "Compound_36703", + "mw": 234.23 + }, + { + "smiles": "CCOP(=O)(CC(=O)O)OCC", + "cid": 36704, + "name": "Compound_36704", + "mw": 196.14 + }, + { + "smiles": "C1CCCCC2=C(CCC1)C=NN2", + "cid": 36705, + "name": "Compound_36705", + "mw": 178.28 + }, + { + "smiles": "CCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC", + "cid": 36707, + "name": "Compound_36707", + "mw": 454.64 + }, + { + "smiles": "CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl", + "cid": 36708, + "name": "Compound_36708", + "mw": 377.91 + }, + { + "smiles": "CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C", + "cid": 36709, + "name": "Compound_36709", + "mw": 326.48 + }, + { + "smiles": "C1=CC(=C(C=C1C=NO)Cl)O", + "cid": 36710, + "name": "Compound_36710", + "mw": 171.58 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CNC(=O)C)O", + "cid": 36711, + "name": "Compound_36711", + "mw": 280.37 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl", + "cid": 36712, + "name": "Compound_36712", + "mw": 343.68 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl", + "cid": 36713, + "name": "Compound_36713", + "mw": 387.73 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C2=CC=C(C=C2)SC)C(Cl)(Cl)Cl", + "cid": 36714, + "name": "Compound_36714", + "mw": 361.72 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)[N+](=O)[O-]", + "cid": 36715, + "name": "Compound_36715", + "mw": 301.34 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])Cl", + "cid": 36716, + "name": "Compound_36716", + "mw": 199.64 + }, + { + "smiles": "CCCC(CCC(=C1C(=O)CCC1=O)O)O", + "cid": 36718, + "name": "Compound_36718", + "mw": 226.27 + }, + { + "smiles": "C(=O)(C(F)(F)F)C(F)(F)F.O.O.O", + "cid": 36719, + "name": "Compound_36719", + "mw": 220.06 + }, + { + "smiles": "CCCCCCCCCCCCC(CCC)Cl", + "cid": 36721, + "name": "Compound_36721", + "mw": 260.89 + }, + { + "smiles": "CCCCCCC(CCCC)Cl", + "cid": 36722, + "name": "Compound_36722", + "mw": 190.76 + }, + { + "smiles": "CCCCCCCCC(CCCC)Cl", + "cid": 36723, + "name": "Compound_36723", + "mw": 218.81 + }, + { + "smiles": "CCCCCCCCCCCCC(CC)Cl", + "cid": 36724, + "name": "Compound_36724", + "mw": 246.87 + }, + { + "smiles": "CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2O)C=C(C=C4)Cl", + "cid": 36727, + "name": "Compound_36727", + "mw": 342.83 + }, + { + "smiles": "CN(C1=CC=C(C=C1)N(C)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl", + "cid": 36728, + "name": "Compound_36728", + "mw": 358.05 + }, + { + "smiles": "CCCC(=O)NC(C(Cl)(Cl)Cl)O", + "cid": 36729, + "name": "Compound_36729", + "mw": 234.51 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)Cl", + "cid": 36730, + "name": "Compound_36730", + "mw": 236.7 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Cu+2]", + "cid": 36732, + "name": "Compound_36732", + "mw": 227.66 + }, + { + "smiles": "CCCC(=O)CNC(=O)OC1=CC(=CC(=C1)C(C)C)C", + "cid": 36733, + "name": "Compound_36733", + "mw": 277.36 + }, + { + "smiles": "CC1=CC=CC=C1C2(CCCCC2)OCCN(C)C", + "cid": 36734, + "name": "Compound_36734", + "mw": 261.41 + }, + { + "smiles": "CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC", + "cid": 36736, + "name": "Compound_36736", + "mw": 912.06 + }, + { + "smiles": "C1COCCN1CC2COC3=CC=CC=C3O2", + "cid": 36737, + "name": "Compound_36737", + "mw": 235.28 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", + "cid": 36738, + "name": "Compound_36738", + "mw": 498.09 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCCN5CCCC5)O", + "cid": 36739, + "name": "Compound_36739", + "mw": 461.63 + }, + { + "smiles": "CN(C)CCOC1(CCCCC1)C2=CC=CC=C2", + "cid": 36741, + "name": "Compound_36741", + "mw": 247.38 + }, + { + "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O", + "cid": 36742, + "name": "Compound_36742", + "mw": 534.69 + }, + { + "smiles": "CCCCCCC(CC)Cl", + "cid": 36743, + "name": "Compound_36743", + "mw": 162.7 + }, + { + "smiles": "CC1=COCC1", + "cid": 36744, + "name": "Compound_36744", + "mw": 84.12 + }, + { + "smiles": "CC(C)C1=COCC1", + "cid": 36745, + "name": "Compound_36745", + "mw": 112.17 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)OC", + "cid": 36746, + "name": "Compound_36746", + "mw": 281.31 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)C(C)C.[Cl-]", + "cid": 36747, + "name": "Compound_36747", + "mw": 299.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C(C)C", + "cid": 36748, + "name": "Compound_36748", + "mw": 263.38 + }, + { + "smiles": "CC[NH+](CC)CC(C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", + "cid": 36749, + "name": "Compound_36749", + "mw": 377.91 + }, + { + "smiles": "CCN(CC)CC(C)(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", + "cid": 36750, + "name": "Compound_36750", + "mw": 341.45 + }, + { + "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CBr", + "cid": 36751, + "name": "Compound_36751", + "mw": 285.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)CBr", + "cid": 36752, + "name": "Compound_36752", + "mw": 322.2 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)CCC(=O)O", + "cid": 36754, + "name": "Compound_36754", + "mw": 386.79 + }, + { + "smiles": "CC(C)(C)NC1=NC(=NC(=N1)NC)Cl", + "cid": 36755, + "name": "Compound_36755", + "mw": 215.69 + }, + { + "smiles": "CC(C)NCC1CC2=C(O1)C=CC(=C2)OC", + "cid": 36757, + "name": "Compound_36757", + "mw": 221.3 + }, + { + "smiles": "CNCC1CC2=C(O1)C=CC(=C2)OC", + "cid": 36759, + "name": "Compound_36759", + "mw": 193.25 + }, + { + "smiles": "CC1=C2C(=CC=C1)CC(O2)CNC(C)C", + "cid": 36761, + "name": "Compound_36761", + "mw": 205.3 + }, + { + "smiles": "CCNCC1CC2=CC=CC(=C2O1)C", + "cid": 36763, + "name": "Compound_36763", + "mw": 191.27 + }, + { + "smiles": "CC1=C2C(=CC=C1)CC(O2)CNC", + "cid": 36765, + "name": "Compound_36765", + "mw": 177.25 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(C2)CNC(C)C", + "cid": 36767, + "name": "Compound_36767", + "mw": 205.3 + }, + { + "smiles": "CCNCC1CC2=C(O1)C=CC(=C2)C", + "cid": 36769, + "name": "Compound_36769", + "mw": 191.27 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(C2)CNC", + "cid": 36771, + "name": "Compound_36771", + "mw": 177.25 + }, + { + "smiles": "CCNCC1CC2=C(O1)C(=CC(=C2Cl)Cl)Cl", + "cid": 36773, + "name": "Compound_36773", + "mw": 280.58 + }, + { + "smiles": "CNCC1CC2=C(O1)C(=CC(=C2Cl)Cl)Cl", + "cid": 36775, + "name": "Compound_36775", + "mw": 266.56 + }, + { + "smiles": "CCNCC1CC2=C(O1)C(=CC(=C2)Cl)Cl", + "cid": 36777, + "name": "Compound_36777", + "mw": 246.14 + }, + { + "smiles": "CC(C)NCC1CC2=C(O1)C(=CC=C2)Cl", + "cid": 36779, + "name": "Compound_36779", + "mw": 225.72 + }, + { + "smiles": "CCNCC1CC2=C(O1)C(=CC=C2)Cl", + "cid": 36781, + "name": "Compound_36781", + "mw": 211.69 + }, + { + "smiles": "CNCC1CC2=C(O1)C(=CC=C2)Cl", + "cid": 36783, + "name": "Compound_36783", + "mw": 197.67 + }, + { + "smiles": "CC(C)NCC1CC2=C(O1)C=CC(=C2)Cl", + "cid": 36785, + "name": "Compound_36785", + "mw": 225.72 + }, + { + "smiles": "CCNCC1CC2=C(O1)C=CC(=C2)Cl", + "cid": 36787, + "name": "Compound_36787", + "mw": 211.69 + }, + { + "smiles": "CNCC1CC2=C(O1)C=CC(=C2)Cl", + "cid": 36789, + "name": "Compound_36789", + "mw": 197.66 + }, + { + "smiles": "CC(C)NCC1CC2=C(O1)C(=CC=C2)OC", + "cid": 36791, + "name": "Compound_36791", + "mw": 221.3 + }, + { + "smiles": "CCNCC1CC2=C(O1)C(=CC=C2)OC", + "cid": 36793, + "name": "Compound_36793", + "mw": 207.27 + }, + { + "smiles": "CNCC1CC2=C(O1)C(=CC=C2)OC", + "cid": 36795, + "name": "Compound_36795", + "mw": 193.25 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 36796, + "name": "Compound_36796", + "mw": 351.45 + }, + { + "smiles": "CC(C(=O)O)O.C(C(=O)O)O", + "cid": 36797, + "name": "Compound_36797", + "mw": 166.13 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC=O", + "cid": 36798, + "name": "Compound_36798", + "mw": 222.24 + }, + { + "smiles": "CN1C(=C(N=C1N)O)N=O", + "cid": 36799, + "name": "Compound_36799", + "mw": 142.12 + }, + { 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"name": "Compound_36825", + "mw": 227.31 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C2=C(C1=O)SCCS2", + "cid": 36826, + "name": "Compound_36826", + "mw": 286.42 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)O", + "cid": 36827, + "name": "Compound_36827", + "mw": 203.24 + }, + { + "smiles": "CCCCCCCCN(C)N=O", + "cid": 36828, + "name": "Compound_36828", + "mw": 172.27 + }, + { + "smiles": "CO[As](=O)(O)OC", + "cid": 36829, + "name": "Compound_36829", + "mw": 170.0 + }, + { + "smiles": "C=CC(=O)NC1=CC=C(C=C1)O", + "cid": 36830, + "name": "Compound_36830", + "mw": 163.18 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O", + "cid": 36831, + "name": "Compound_36831", + "mw": 462.51 + }, + { + "smiles": "CCC(CC)(C#N)O", + "cid": 36832, + "name": "Compound_36832", + "mw": 113.16 + }, + { + "smiles": "CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]", + "cid": 36833, + "name": "Compound_36833", + "mw": 690.85 + }, + { + "smiles": "C1CN(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F", + "cid": 36834, + "name": "Compound_36834", + "mw": 356.75 + }, + { + "smiles": "CC1CCC(N1C(=O)NC2=CC=CC=C2)C", + "cid": 36835, + "name": "Compound_36835", + "mw": 218.3 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=CC=C2)CC=C", + "cid": 36836, + "name": "Compound_36836", + "mw": 312.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5C4O5)C=C32", + "cid": 36838, + "name": "Compound_36838", + "mw": 244.29 + }, + { + "smiles": "CC[N+](CC)(CC)CCSC1=NCC[NH2+]1.[Br-].[Br-]", + "cid": 36842, + "name": "Compound_36842", + "mw": 391.22 + }, + { + "smiles": "CC1=CC(=CC(=C1C)C)N=NC2=CC=C(C=C2)N(C)C", + "cid": 36844, + "name": "Compound_36844", + "mw": 267.38 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34.C(=CC(=O)O)C(=O)O", + "cid": 36845, + "name": "Compound_36845", + "mw": 435.48 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34", + "cid": 36846, + "name": "Compound_36846", + "mw": 319.4 + }, + { + "smiles": "CN=C1N(C2=CC=CC=C2O1)C", + "cid": 36849, + "name": "Compound_36849", + "mw": 162.19 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=NC=C(C=C2)Cl", + "cid": 36850, + "name": "Compound_36850", + "mw": 300.67 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)NC2=NC=C(C=C2)Cl)F", + "cid": 36851, + "name": "Compound_36851", + "mw": 250.66 + }, + { + "smiles": "COCC(=O)C1=CC2=CC=CC=C2N1", + "cid": 36852, + "name": "Compound_36852", + "mw": 189.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCN", + "cid": 36853, + "name": "Compound_36853", + "mw": 327.55 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)[I+]C2=C(C=C(C=C2)Cl)Cl.[Cl-]", + "cid": 36854, + "name": "Compound_36854", + "mw": 454.35 + }, + { + "smiles": "CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O", + "cid": 36856, + "name": "Compound_36856", + "mw": 425.51 + }, + { + "smiles": "C1=CC(=CC(=C1)N2C3=C(C=CC=N3)C(=N2)OCC(=O)O)C(F)(F)F", + "cid": 36857, + "name": "Compound_36857", + "mw": 337.26 + }, + { + "smiles": "CCOC(=O)COC1=NN(C2=C1C=CC=N2)C3=CC=CC(=C3)C(F)(F)F", + "cid": 36858, + "name": "Compound_36858", + "mw": 365.31 + }, + { + "smiles": "CC(=C=C)Cl", + "cid": 36859, + "name": "Compound_36859", + "mw": 88.54 + }, + { + "smiles": "CC(=CC(=O)OC)NC(C1=CC=CC=C1)C(=O)O", + "cid": 36861, + "name": "Compound_36861", + "mw": 249.27 + }, + { + "smiles": "C1=CC2=C(C=CC=C2Br)C(=C1)NCCC(=O)O", + "cid": 36863, + "name": "Compound_36863", + "mw": 294.15 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C(=C1)Cl)O)Cl", + "cid": 36864, + "name": "Compound_36864", + "mw": 219.11 + }, + { + "smiles": "C1=CC=C(C(=C1)C=NC2=CC=CC3=C2C=CN=C3)Cl", + "cid": 36865, + "name": "Compound_36865", + "mw": 266.73 + }, + { + "smiles": "CCN(CC)C(=O)SCC1=CC=CC=C1Cl", + "cid": 36867, + "name": "Compound_36867", + "mw": 257.79 + }, + { + "smiles": "CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2", + "cid": 36868, + "name": "Compound_36868", + "mw": 220.22 + }, + { + "smiles": "CCN[NH3+].OS(=O)(=O)[O-]", + "cid": 36869, + "name": "Compound_36869", + "mw": 158.18 + }, + { + "smiles": "CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl", + "cid": 36870, + "name": "Compound_36870", + "mw": 345.25 + }, + { + "smiles": "CCC(Cl)Br", + "cid": 36872, + "name": "Compound_36872", + "mw": 157.44 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 36873, + "name": "Compound_36873", + "mw": 336.21 + }, + { + "smiles": "C1COCCN1CCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 36874, + "name": "Compound_36874", + "mw": 299.75 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)OC.[Cl-]", + "cid": 36875, + "name": "Compound_36875", + "mw": 317.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)OC", + "cid": 36876, + "name": "Compound_36876", + "mw": 281.35 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", + "cid": 36877, + "name": "Compound_36877", + "mw": 331.8 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC(=O)OCCC2CNCCO2", + "cid": 36878, + "name": "Compound_36878", + "mw": 295.34 + }, + { + "smiles": "CC(C(=NOC(=O)NC)C)SC", + "cid": 36879, + "name": "Compound_36879", + "mw": 190.27 + }, + { + "smiles": "CC(=NO)CSC(=S)N(C)C", + "cid": 36880, + "name": "Compound_36880", + "mw": 192.31 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1N)[NH3+].[Cl-]", + "cid": 36881, + "name": "Compound_36881", + "mw": 172.61 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1N)N", + "cid": 36882, + "name": "Compound_36882", + "mw": 136.15 + }, + { + "smiles": "CC1=CC(=CC(=C1C)NC2=CC=CC=C2C(=O)O)C34CC5CC(C3)CC(C5)C4", + "cid": 36883, + "name": "Compound_36883", + "mw": 375.51 + }, + { + "smiles": "CCC(C)OC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O", + "cid": 36884, + "name": "Compound_36884", + "mw": 294.31 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CN2COCC[NH3+].C(=O)(C(=O)[O-])O", + "cid": 36886, + "name": "Compound_36886", + "mw": 281.27 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CN2COCCN", + "cid": 36887, + "name": "Compound_36887", + "mw": 191.23 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CN2COCCC[NH3+].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36888, + "name": "Compound_36888", + "mw": 434.37 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CN2COCCCN", + "cid": 36889, + "name": "Compound_36889", + "mw": 205.26 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CCOC[N+]2=CNC3=CC=CC=C32.C(=O)(C(=O)[O-])[O-]", + "cid": 36890, + "name": "Compound_36890", + "mw": 371.39 + }, + { + "smiles": "C[NH+](C)CCOC[N+]1=CNC2=CC=CC=C21.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 36892, + "name": "Compound_36892", + "mw": 399.36 + }, + { + "smiles": "C1=CC=C2C(=C1)NC=[N+]2CCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)[O-])O", + "cid": 36894, + "name": "Compound_36894", + "mw": 437.39 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[N+]3=CNC4=CC=CC=C43.[Cl-]", + "cid": 36898, + "name": "Compound_36898", + "mw": 364.88 + }, + { + "smiles": "CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)C3)NC5=CC=CC=C5C(=O)O", + "cid": 36900, + "name": "Compound_36900", + "mw": 361.49 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C(C1=O)O)CN2CCOCC2)CN3CCOCC3", + "cid": 36901, + "name": "Compound_36901", + "mw": 362.47 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)OC.[Cl-]", + "cid": 36902, + "name": "Compound_36902", + "mw": 289.76 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)OC", + "cid": 36903, + "name": "Compound_36903", + "mw": 253.3 + }, + { + "smiles": "C1=CC(=C(C(=C1S(=O)(=O)Cl)Cl)Cl)Cl", + "cid": 36904, + "name": "Compound_36904", + "mw": 279.96 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)[NH3+].[Cl-]", + "cid": 36905, + "name": "Compound_36905", + "mw": 240.73 + }, + { + "smiles": "CC(CC1=CNC2=C1C=C(C=C2)OC)N", + "cid": 36906, + "name": "Compound_36906", + "mw": 204.27 + }, + { + "smiles": "C[NH+](CCCCl)CCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 36907, + "name": "Compound_36907", + "mw": 413.21 + }, + { + "smiles": "CN(CCCCl)CCCCl", + "cid": 36908, + "name": "Compound_36908", + "mw": 184.11 + }, + { + "smiles": "COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3.Cl.Cl", + "cid": 36909, + "name": "Compound_36909", + "mw": 457.44 + }, + { + "smiles": "COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3", + "cid": 36910, + "name": "Compound_36910", + "mw": 384.52 + }, + { + "smiles": "CC1=CC(=CC(=C1[N+](=O)[O-])C)N", + "cid": 36911, + "name": "Compound_36911", + "mw": 166.18 + }, + { + "smiles": "CC1CC2CN(CC(C1N3CCCC3)C2O)C", + "cid": 36912, + "name": "Compound_36912", + "mw": 238.37 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl", + "cid": 36916, + "name": "Compound_36916", + "mw": 569.12 + }, + { + "smiles": "C1=CC(=C(C(=O)C=C1)O)O", + "cid": 36917, + "name": "Compound_36917", + "mw": 138.12 + }, + { + "smiles": "C1C=CC=C2C1=C3C(=NC4=CC=CC=C43)C=C2", + "cid": 36918, + "name": "Compound_36918", + "mw": 217.27 + }, + { + "smiles": "COP(=O)(OC)OC1=C(CC2C1C=C2)Cl", + "cid": 36919, + "name": "Compound_36919", + "mw": 250.62 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O", + "cid": 36920, + "name": "Compound_36920", + "mw": 295.45 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C", + "cid": 36921, + "name": "Compound_36921", + "mw": 384.44 + }, + { + "smiles": "CC(C)CNC1=C2CCCCC2=NC3=CC=CC=C31", + "cid": 36923, + "name": "Compound_36923", + "mw": 254.38 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C3CCCCC3=C2NC", + "cid": 36924, + "name": "Compound_36924", + "mw": 226.32 + }, + { + "smiles": "CCNC1=C2CCCCC2=NC3=C1C=C(C=C3)C", + "cid": 36925, + "name": "Compound_36925", + "mw": 240.35 + }, + { + "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)C", + "cid": 36926, + "name": "Compound_36926", + "mw": 268.4 + }, + { + "smiles": "CC1=CC2=C(C=C1)N=C3CCCCC3=C2NCC(C)C", + "cid": 36927, + "name": "Compound_36927", + "mw": 268.4 + }, + { + "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 36928, + "name": "Compound_36928", + "mw": 288.82 + }, + { + "smiles": "CC(C)C[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 36929, + "name": "Compound_36929", + "mw": 325.28 + }, + { + "smiles": "CC(C)CNC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl", + "cid": 36930, + "name": "Compound_36930", + "mw": 288.82 + }, + { + "smiles": "CCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)Br", + "cid": 36931, + "name": "Compound_36931", + "mw": 333.27 + }, + { + "smiles": "CC(C)C[NH2+]C1=C2CCCCC2=NC3=C1C=C(C=C3)Br.[Cl-]", + "cid": 36932, + "name": "Compound_36932", + "mw": 369.73 + }, + { + "smiles": "CC(C)CNC1=C2CCCCC2=NC3=C1C=C(C=C3)Br", + "cid": 36933, + "name": "Compound_36933", + "mw": 333.27 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", + "cid": 36934, + "name": "Compound_36934", + "mw": 321.97 + }, + { + "smiles": "C=C=CC(Cl)(Cl)Cl", + "cid": 36935, + "name": "Compound_36935", + "mw": 157.43 + }, + { + "smiles": "C1CC=CC(C1)CBr", + "cid": 36936, + "name": "Compound_36936", + "mw": 175.07 + }, + { + "smiles": "C1CNCC2=CC(=C(C=C21)O)O", + "cid": 36937, + "name": "Compound_36937", + "mw": 165.19 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Cu+2]", + "cid": 36938, + "name": "Compound_36938", + "mw": 252.67 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ni+2]", + "cid": 36939, + "name": "Compound_36939", + "mw": 247.82 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O", + "cid": 36941, + "name": "Compound_36941", + "mw": 277.3 + }, + { + "smiles": "CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)C", + "cid": 36943, + "name": "Compound_36943", + "mw": 259.26 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36944, + "name": "Compound_36944", + "mw": 302.21 + }, + { + "smiles": "CCCCCC(C=O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36945, + "name": "Compound_36945", + "mw": 280.21 + }, + { + "smiles": "CC(=CC(=O)CC(C(F)(F)F)(C(F)(F)Cl)O)C", + "cid": 36946, + "name": "Compound_36946", + "mw": 280.62 + }, + { + "smiles": "C1CCCCC[C@@H]([C@@H](CCCC1)C(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36947, + "name": "Compound_36947", + "mw": 350.34 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C1C(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36948, + "name": "Compound_36948", + "mw": 314.22 + }, + { + "smiles": "CC(C)(C)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36949, + "name": "Compound_36949", + "mw": 268.2 + }, + { + "smiles": "CC(=CC(CC(C(F)(F)F)(C(F)(F)Cl)O)O)C", + "cid": 36950, + "name": "Compound_36950", + "mw": 282.64 + }, + { + "smiles": "CC(=CC(CC(C(F)(F)F)(C(F)(F)F)O)O)C", + "cid": 36951, + "name": "Compound_36951", + "mw": 266.18 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36952, + "name": "Compound_36952", + "mw": 288.19 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36953, + "name": "Compound_36953", + "mw": 322.63 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36954, + "name": "Compound_36954", + "mw": 356.18 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36955, + "name": "Compound_36955", + "mw": 333.18 + }, + { + "smiles": "C1=CSC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36956, + "name": "Compound_36956", + "mw": 294.22 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)C(C(F)(F)Cl)(C(F)(F)Cl)O", + "cid": 36957, + "name": "Compound_36957", + "mw": 335.12 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36958, + "name": "Compound_36958", + "mw": 316.24 + }, + { + "smiles": "CCCCCCCCC(CO)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36959, + "name": "Compound_36959", + "mw": 324.3 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36960, + "name": "Compound_36960", + "mw": 336.66 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36961, + "name": "Compound_36961", + "mw": 350.69 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36962, + "name": "Compound_36962", + "mw": 320.2 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36963, + "name": "Compound_36963", + "mw": 334.23 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)Br)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36964, + "name": "Compound_36964", + "mw": 381.11 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)OC)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36965, + "name": "Compound_36965", + "mw": 332.24 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 36966, + "name": "Compound_36966", + "mw": 314.22 + }, + { + "smiles": "C1=COC(=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O", + "cid": 36967, + "name": "Compound_36967", + "mw": 311.06 + }, + { + "smiles": "C1=CSC(=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O", + "cid": 36968, + "name": "Compound_36968", + "mw": 327.13 + }, + { + "smiles": "CC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36969, + "name": "Compound_36969", + "mw": 308.24 + }, + { + "smiles": "CCC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 36970, + "name": "Compound_36970", + "mw": 322.27 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)O", + "cid": 36971, + "name": "Compound_36971", + "mw": 214.69 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=CC=C2)[N+](=O)[O-])N", + "cid": 36972, + "name": "Compound_36972", + "mw": 214.22 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)CSC.Cl", + "cid": 36973, + "name": "Compound_36973", + "mw": 279.24 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)CSC", + "cid": 36974, + "name": "Compound_36974", + "mw": 242.77 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O.Cl", + "cid": 36975, + "name": "Compound_36975", + "mw": 303.79 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O", + "cid": 36976, + "name": "Compound_36976", + "mw": 267.33 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C2(OC[C@H](O2)COC(=O)N)C)C", + "cid": 36977, + "name": "Compound_36977", + "mw": 279.34 + }, + { + "smiles": "C1=NC(=C(N1)C(=O)N)N.C(C(C(=O)O)NC(=O)N)C(=O)O", + "cid": 36978, + "name": "Compound_36978", + "mw": 302.25 + }, + { + "smiles": "CC1=CC(=C(C(=C1O)C)OC)C", + "cid": 36979, + "name": "Compound_36979", + "mw": 166.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl", + "cid": 36980, + "name": "Compound_36980", + "mw": 223.1 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl", + "cid": 36981, + "name": "Compound_36981", + "mw": 223.1 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl", + "cid": 36982, + "name": "Compound_36982", + "mw": 223.1 + }, + { + "smiles": "CN[C@H]1CC2=C(C=C(C=C2)F)[C@H](O1)C3=CC=CC=C3", + "cid": 36983, + "name": "Compound_36983", + "mw": 257.31 + }, + { + "smiles": "CCCC(C)C1=CC(=CC=C1)OC(=O)NCO", + "cid": 36984, + "name": "Compound_36984", + "mw": 237.3 + }, + { + "smiles": "CCCCCC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OCCCCC", + "cid": 36985, + "name": "Compound_36985", + "mw": 388.56 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O", + "cid": 36986, + "name": "Compound_36986", + "mw": 316.36 + }, + { + "smiles": "C(CCS(=O)[O-])CSSCCCCS(=O)[O-].[Na+].[Na+]", + "cid": 36987, + "name": "Compound_36987", + "mw": 350.46 + }, + { + "smiles": "C(CCS(=O)O)CSSCCCCS(=O)O", + "cid": 36988, + "name": "Compound_36988", + "mw": 306.5 + }, + { + "smiles": "C1=CC=C(C=C1)SCCNCCC(C2=CC=C(C=C2)O)O", + "cid": 36989, + "name": "Compound_36989", + "mw": 303.43 + }, + { + "smiles": "CC(CSC1=CC=CC=C1)[NH2+]C(C)C(C2=CC=C(C=C2)O)O.[Cl-]", + "cid": 36990, + "name": "Compound_36990", + "mw": 353.92 + }, + { + "smiles": "CC(CSC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O", + "cid": 36991, + "name": "Compound_36991", + "mw": 317.45 + }, + { + "smiles": "C1=CC=C(C=C1)SCCC[NH2+]CCC(C2=CC=C(C=C2)O)O.[Cl-]", + "cid": 36992, + "name": "Compound_36992", + "mw": 353.91 + }, + { + "smiles": "C1=CC=C(C=C1)SCCCNCCC(C2=CC=C(C=C2)O)O", + "cid": 36993, + "name": "Compound_36993", + "mw": 317.45 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C[NH+](C)C.[Cl-]", + "cid": 36994, + "name": "Compound_36994", + "mw": 330.86 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CN(C)C", + "cid": 36995, + "name": "Compound_36995", + "mw": 294.4 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C[NH+]4CCCCC4.[Cl-]", + "cid": 36996, + "name": "Compound_36996", + "mw": 370.92 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CN4CCCCC4", + "cid": 36997, + "name": "Compound_36997", + "mw": 334.46 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+](C)C.[Cl-]", + "cid": 36998, + "name": "Compound_36998", + "mw": 344.89 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN(C)C", + "cid": 36999, + "name": "Compound_36999", + "mw": 308.43 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+]4CCCCC4.[Cl-]", + "cid": 37000, + "name": "Compound_37000", + "mw": 384.95 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN4CCCCC4", + "cid": 37001, + "name": "Compound_37001", + "mw": 348.49 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CC[NH+]4CCOCC4.[Cl-]", + "cid": 37002, + "name": "Compound_37002", + "mw": 386.92 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)CCN4CCOCC4", + "cid": 37003, + "name": "Compound_37003", + "mw": 350.46 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCN(C)C", + "cid": 37005, + "name": "Compound_37005", + "mw": 324.42 + }, + { + "smiles": "CC[NH+](CC)CCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C.[Cl-]", + "cid": 37006, + "name": "Compound_37006", + "mw": 388.94 + }, + { + "smiles": "CCN(CC)CCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C", + "cid": 37007, + "name": "Compound_37007", + "mw": 352.48 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC4CCCC[NH2+]4.C(=O)(C(=O)[O-])O", + "cid": 37008, + "name": "Compound_37008", + "mw": 454.52 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC4CCCCN4", + "cid": 37009, + "name": "Compound_37009", + "mw": 364.49 + }, + { + "smiles": "CC[NH+](CC)CCCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C.C(=O)(C(=O)[O-])O", + "cid": 37010, + "name": "Compound_37010", + "mw": 456.54 + }, + { + "smiles": "CCN(CC)CCCOC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C", + "cid": 37011, + "name": "Compound_37011", + "mw": 366.51 + }, + { + "smiles": "C1=CC=C(C=C1)SCC[NH3+].[Cl-]", + "cid": 37012, + "name": "Compound_37012", + "mw": 189.71 + }, + { + "smiles": "C1=CC=C(C=C1)SCCN", + "cid": 37013, + "name": "Compound_37013", + "mw": 153.25 + }, + { + "smiles": "C1CCC(CC1)[NH3+].C(=O)[O-]", + "cid": 37014, + "name": "Compound_37014", + "mw": 145.2 + }, + { + "smiles": "CCCCNC1=C2C=NN(C2=NC=C1C(=O)OCC)CC", + "cid": 37015, + "name": "Compound_37015", + "mw": 290.37 + }, + { + "smiles": "C1CN(C(=O)N1C2=NC=C(S2)[N+](=O)[O-])N=O", + "cid": 37016, + "name": "Compound_37016", + "mw": 243.2 + }, + { + "smiles": "C(Cl)(Br)I", + "cid": 37017, + "name": "Compound_37017", + "mw": 255.28 + }, + { + "smiles": "C1CC(OC1=O)(C#N)C2=CC=C(C=C2)Cl", + "cid": 37019, + "name": "Compound_37019", + "mw": 221.64 + }, + { + "smiles": "C1CC(OC1=O)(C2=CC=C(C=C2)Cl)C(=O)N", + "cid": 37020, + "name": "Compound_37020", + "mw": 239.66 + }, + { + "smiles": "CCN(CC)C(=O)C1(CCC(=O)O1)C2=CC=C(C=C2)Cl", + "cid": 37021, + "name": "Compound_37021", + "mw": 295.77 + }, + { + "smiles": "C1CCC(CC1)NC(=O)C2(CCC(=O)O2)C3=CC=C(C=C3)Cl", + "cid": 37022, + "name": "Compound_37022", + "mw": 321.8 + }, + { + "smiles": "C1CC(OC1=O)(C2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3", + "cid": 37023, + "name": "Compound_37023", + "mw": 315.76 + }, + { + "smiles": "C(C(Cl)Cl)(C(C(Cl)Cl)(Cl)Cl)Cl", + "cid": 37024, + "name": "Compound_37024", + "mw": 299.24 + }, + { + "smiles": "C[S-].C[S-].[Pb+2]", + "cid": 37025, + "name": "Compound_37025", + "mw": 301.4 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)O", + "cid": 37026, + "name": "Compound_37026", + "mw": 269.3 + }, + { + "smiles": "C(C(C(F)F)(F)F)(OC(F)F)F", + "cid": 37027, + "name": "Compound_37027", + "mw": 200.05 + }, + { + "smiles": "CN(C)CCCC1(CCCCC2=CC=CC=C21)O", + "cid": 37030, + "name": "Compound_37030", + "mw": 247.38 + }, + { + "smiles": "CC(=O)NC1CCCCC2=CC=CC=C12", + "cid": 37031, + "name": "Compound_37031", + "mw": 203.29 + }, + { + "smiles": "C[NH+](C)C1CCC2=C(C1)C=CC(=C2O)O.[Br-]", + "cid": 37032, + "name": "Compound_37032", + "mw": 288.19 + }, + { + "smiles": "CN(C)C1CCC2=C(C1)C=CC(=C2O)O", + "cid": 37033, + "name": "Compound_37033", + "mw": 207.27 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 37034, + "name": "Compound_37034", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 37035, + "name": "Compound_37035", + "mw": 360.88 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 37036, + "name": "Compound_37036", + "mw": 395.33 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 37037, + "name": "Compound_37037", + "mw": 395.33 + }, + { + "smiles": "CC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 37038, + "name": "Compound_37038", + "mw": 704.81 + }, + { + "smiles": "CCCCOCCCOCC(C)O", + "cid": 37039, + "name": "Compound_37039", + "mw": 190.28 + }, + { + "smiles": "C1CC(CCC1Br)Br", + "cid": 37040, + "name": "Compound_37040", + "mw": 241.95 + }, + { + "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C(=O)C", + "cid": 37041, + "name": "Compound_37041", + "mw": 324.38 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C(C)[NH3+])O.[Cl-]", + "cid": 37043, + "name": "Compound_37043", + "mw": 201.7 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C(C)N)O", + "cid": 37044, + "name": "Compound_37044", + "mw": 165.24 + }, + { + "smiles": "CCCCCCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 37045, + "name": "Compound_37045", + "mw": 217.23 + }, + { + "smiles": "C1=CC=C(C=C1)CCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 37046, + "name": "Compound_37046", + "mw": 237.22 + }, + { + "smiles": "CCCN=C(N)N[N+](=O)[O-]", + "cid": 37047, + "name": "Compound_37047", + "mw": 146.15 + }, + { + "smiles": "CC1=CC(=C(C(=C1OC)C)CC2=NCCN2)OC", + "cid": 37048, + "name": "Compound_37048", + "mw": 248.33 + }, + { + "smiles": "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)C(=O)C", + "cid": 37049, + "name": "Compound_37049", + "mw": 342.48 + }, + { + "smiles": "CC(=O)NCC1=CC=C(C=C1)OC", + "cid": 37050, + "name": "Compound_37050", + "mw": 179.22 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(=O)N", + "cid": 37051, + "name": "Compound_37051", + "mw": 208.22 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)C)O)[NH3+].[Cl-]", + "cid": 37052, + "name": "Compound_37052", + "mw": 215.72 + }, + { + "smiles": "CCC(C(C1=CC=C(C=C1)C)O)N", + "cid": 37053, + "name": "Compound_37053", + "mw": 179.26 + }, + { + "smiles": "COC(=O)C1=C(C=C(C=C1)Cl)Cl", + "cid": 37055, + "name": "Compound_37055", + "mw": 205.04 + }, + { + "smiles": "CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7", + "cid": 37056, + "name": "Compound_37056", + "mw": 1101.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2C(=O)O)NC3=CC=CC=C3", + "cid": 37057, + "name": "Compound_37057", + "mw": 332.36 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@H]1[C@@H](CC2C1CC(=CCCCC(=O)O)O2)O)O", + "cid": 37058, + "name": "Compound_37058", + "mw": 352.47 + }, + { + "smiles": "C1C(SC(S1)C2=CC=CC=C2)CBr", + "cid": 37059, + "name": "Compound_37059", + "mw": 275.24 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)C)O", + "cid": 37060, + "name": "Compound_37060", + "mw": 294.4 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3CC(C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)CO)O)C)O)F)C)(F)F", + "cid": 37061, + "name": "Compound_37061", + "mw": 428.45 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@@H](CC(=O)O)C(=O)O", + "cid": 37062, + "name": "Compound_37062", + "mw": 336.13 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CNCC2=CC(=C(C(=C2)OC)OC)OC", + "cid": 37063, + "name": "Compound_37063", + "mw": 377.44 + }, + { + "smiles": "CCCCC=CCCCCCCCCO", + "cid": 37064, + "name": "Compound_37064", + "mw": 212.38 + }, + { + "smiles": "CCC=CCCOC(=O)CC(C)C", + "cid": 37065, + "name": "Compound_37065", + "mw": 184.28 + }, + { + "smiles": "CC(C)CC=C(C=O)C(C)C", + "cid": 37066, + "name": "Compound_37066", + "mw": 154.25 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC=C1OC.[Cl-]", + "cid": 37067, + "name": "Compound_37067", + "mw": 289.76 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=CC=C1OC", + "cid": 37068, + "name": "Compound_37068", + "mw": 253.3 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC=C1OC.[Cl-]", + "cid": 37069, + "name": "Compound_37069", + "mw": 317.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC=C1OC", + "cid": 37070, + "name": "Compound_37070", + "mw": 281.35 + }, + { + "smiles": "COC1=CC=CC=C1OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", + "cid": 37071, + "name": "Compound_37071", + "mw": 331.8 + }, + { + "smiles": "COC1=CC=CC=C1OCC(=O)OCCC2CNCCO2", + "cid": 37072, + "name": "Compound_37072", + "mw": 295.34 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC(=C1)OC.[Cl-]", + "cid": 37073, + "name": "Compound_37073", + "mw": 289.76 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=CC(=C1)OC", + "cid": 37074, + "name": "Compound_37074", + "mw": 253.3 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC(=C1)OC.[Cl-]", + "cid": 37075, + "name": "Compound_37075", + "mw": 317.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC(=C1)OC", + "cid": 37076, + "name": "Compound_37076", + "mw": 281.35 + }, + { + "smiles": "COC1=CC(=CC=C1)OCC(=O)OCCC2C[NH2+]CCO2.[Cl-]", + "cid": 37077, + "name": "Compound_37077", + "mw": 331.8 + }, + { + "smiles": "COC1=CC(=CC=C1)OCC(=O)OCCC2CNCCO2", + "cid": 37078, + "name": "Compound_37078", + "mw": 295.34 + }, + { + "smiles": "CCCCCCNC", + "cid": 37079, + "name": "Compound_37079", + "mw": 115.22 + }, + { + "smiles": "CC1=C2C=CC3=C(C4=CC=CC=C4C(=C3C2=CC=C1)C)C", + "cid": 37081, + "name": "Compound_37081", + "mw": 270.38 + }, + { + "smiles": "CC1=C2C=C3C(=C(C2=CC=C1)C)C=CC4=CC=CC=C43", + "cid": 37082, + "name": "Compound_37082", + "mw": 256.35 + }, + { + "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=CC(=NO)CC[C@H]34", + "cid": 37083, + "name": "Compound_37083", + "mw": 369.51 + }, + { + "smiles": "CC(=O)CCCCC(C)(C)CCCC=C", + "cid": 37084, + "name": "Compound_37084", + "mw": 210.36 + }, + { + "smiles": "CCOC(=O)CCCCCCC=C", + "cid": 37085, + "name": "Compound_37085", + "mw": 184.28 + }, + { + "smiles": "CC(=COC)C1CC1", + "cid": 37086, + "name": "Compound_37086", + "mw": 112.17 + }, + { + "smiles": "CC(COC1=CC=CC=C1)N", + "cid": 37087, + "name": "Compound_37087", + "mw": 151.21 + }, + { + "smiles": "C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC.[I-]", + "cid": 37088, + "name": "Compound_37088", + "mw": 388.25 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O", + "cid": 37091, + "name": "Compound_37091", + "mw": 496.21 + }, + { + "smiles": "C(C(=O)[O-])OCC(=O)[O-].[Na+].[Na+]", + "cid": 37092, + "name": "Compound_37092", + "mw": 178.05 + }, + { + "smiles": "C[C@@H](C1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(C=N3)CC(C)C", + "cid": 37093, + "name": "Compound_37093", + "mw": 452.58 + }, + { + "smiles": "C[C@H](C1=CC=CC=C1)NC(=O)CC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(C=N3)CC(C)C", + "cid": 37094, + "name": "Compound_37094", + "mw": 452.58 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)OC)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OCCN4CCCC4)O", + "cid": 37095, + "name": "Compound_37095", + "mw": 475.63 + }, + { + "smiles": "CC1=C(C=CC(=C1)[NH2+]C)O.CC1=C(C=CC(=C1)[NH2+]C)O.[O-]S(=O)(=O)[O-]", + "cid": 37096, + "name": "Compound_37096", + "mw": 372.44 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC)O", + "cid": 37097, + "name": "Compound_37097", + "mw": 137.18 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(C)O", + "cid": 37098, + "name": "Compound_37098", + "mw": 314.51 + }, + { + "smiles": "C1C2=CC=CC=C2CC3=C1C4=CC=CC=C4C5=CC=CC=C35", + "cid": 37099, + "name": "Compound_37099", + "mw": 280.37 + }, + { + "smiles": "CC1=C2CCC3=CC=CC=C3C2=C(C4=CC=CC=C14)C", + "cid": 37100, + "name": "Compound_37100", + "mw": 258.36 + }, + { + "smiles": "C1CC2=C3C(=C4CCCC5=C4C6=C(C=C5)C=CC(=C36)C=C2)C1", + "cid": 37101, + "name": "Compound_37101", + "mw": 282.39 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2CO", + "cid": 37102, + "name": "Compound_37102", + "mw": 255.32 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=NC=C2", + "cid": 37105, + "name": "Compound_37105", + "mw": 334.36 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]", + "cid": 37106, + "name": "Compound_37106", + "mw": 344.88 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 37107, + "name": "Compound_37107", + "mw": 258.23 + }, + { + "smiles": "CN(C)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", + "cid": 37108, + "name": "Compound_37108", + "mw": 239.27 + }, + { + "smiles": "CCC1CCC1O", + "cid": 37109, + "name": "Compound_37109", + "mw": 100.16 + }, + { + "smiles": "C1C[N+]2=CC=CC=C2CC[N+]3=CC=CC=C31.[Br-].[Br-]", + "cid": 37111, + "name": "Compound_37111", + "mw": 372.1 + }, + { + "smiles": "C1=CSC(=N1)NC(C(Cl)(Cl)Cl)O", + "cid": 37113, + "name": "Compound_37113", + "mw": 247.53 + }, + { + "smiles": "CP(=O)(C)CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 37114, + "name": "Compound_37114", + "mw": 360.78 + }, + { + "smiles": "C[Si]1(O[Si](O[Si]2(CCCCC2)O[Si](O1)(C)C)(C)C)C", + "cid": 37115, + "name": "Compound_37115", + "mw": 336.69 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1C5=CC=CC=C5C=C4)C", + "cid": 37116, + "name": "Compound_37116", + "mw": 306.41 + }, + { + "smiles": "CC1=C(C=C(O1)COC)C(=O)OC", + "cid": 37117, + "name": "Compound_37117", + "mw": 184.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NCCCC(=O)O", + "cid": 37118, + "name": "Compound_37118", + "mw": 207.23 + }, + { + "smiles": "CCC(C1=CC=CC=C1)NC2=NCCO2", + "cid": 37119, + "name": "Compound_37119", + "mw": 204.27 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)NP(=O)(N2CC2)N3CC3", + "cid": 37120, + "name": "Compound_37120", + "mw": 265.25 + }, + { + "smiles": "CC(C1=CC=CC=C1)NC2=NCCO2", + "cid": 37121, + "name": "Compound_37121", + "mw": 190.25 + }, + { + "smiles": "C1CC1C(C2=CC=CC=C2)NC3=NCCO3", + "cid": 37122, + "name": "Compound_37122", + "mw": 216.28 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F", + "cid": 37123, + "name": "Compound_37123", + "mw": 310.69 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=NC2CCCCC2)N", + "cid": 37124, + "name": "Compound_37124", + "mw": 260.38 + }, + { + "smiles": "CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC", + "cid": 37125, + "name": "Compound_37125", + "mw": 322.46 + }, + { + "smiles": "CN(CCC(=O)O)C(=N)N", + "cid": 37126, + "name": "Compound_37126", + "mw": 145.16 + }, + { + "smiles": "CCOC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 37127, + "name": "Compound_37127", + "mw": 255.19 + }, + { + "smiles": "C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)O)C(=C)C(=O)O2", + "cid": 37128, + "name": "Compound_37128", + "mw": 264.32 + }, + { + "smiles": "CCC1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)Cl", + "cid": 37129, + "name": "Compound_37129", + "mw": 368.22 + }, + { + "smiles": "C1=CC=C(C(=C1)NC(=O)C2=CC(=CC(=C2)Cl)Cl)OCC(=O)O", + "cid": 37130, + "name": "Compound_37130", + "mw": 340.16 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)NC(=O)C2=CC=CC=C2", + "cid": 37131, + "name": "Compound_37131", + "mw": 327.38 + }, + { + "smiles": "B(OCCN(CC)CC)(OCCN(CC)CC)OCCN(CC)CC", + "cid": 37132, + "name": "Compound_37132", + "mw": 359.36 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37133, + "name": "Compound_37133", + "mw": 313.15 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", + "cid": 37134, + "name": "Compound_37134", + "mw": 301.07 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-]", + "cid": 37135, + "name": "Compound_37135", + "mw": 313.15 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-]", + "cid": 37136, + "name": "Compound_37136", + "mw": 313.15 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-])Cl", + "cid": 37137, + "name": "Compound_37137", + "mw": 347.6 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37138, + "name": "Compound_37138", + "mw": 358.23 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)Cl", + "cid": 37139, + "name": "Compound_37139", + "mw": 302.6 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)F", + "cid": 37140, + "name": "Compound_37140", + "mw": 286.15 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)F", + "cid": 37141, + "name": "Compound_37141", + "mw": 316.17 + }, + { + "smiles": "C1=CC(=CC=C1C#N)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37142, + "name": "Compound_37142", + "mw": 293.17 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37143, + "name": "Compound_37143", + "mw": 344.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37144, + "name": "Compound_37144", + "mw": 318.22 + }, + { + "smiles": "C1=COC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 37145, + "name": "Compound_37145", + "mw": 258.12 + }, + { + "smiles": "C1=CSC(=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", + "cid": 37146, + "name": "Compound_37146", + "mw": 307.09 + }, + { + "smiles": "CC(C)(CCCCCCC(C)(C)CO)CO", + "cid": 37147, + "name": "Compound_37147", + "mw": 230.39 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N=C[NH+](C)C.[Cl-]", + "cid": 37148, + "name": "Compound_37148", + "mw": 271.75 + }, + { + "smiles": "C1=CSC=C1CSCC(=O)O", + "cid": 37150, + "name": "Compound_37150", + "mw": 188.27 + }, + { + "smiles": "C[NH+](C)C1=CC=CC=C1.[I-]", + "cid": 37151, + "name": "Compound_37151", + "mw": 249.09 + }, + { + "smiles": "C(CCCCCC(=O)O)CCCCC(=O)O.C(CCCCCO)CCCCO", + "cid": 37152, + "name": "Compound_37152", + "mw": 404.59 + }, + { + "smiles": "C(CCCCCO)CCCCO", + "cid": 37153, + "name": "Compound_37153", + "mw": 174.28 + }, + { + "smiles": "CC1=C(N2C=CC=C(C2=C1CC(=O)O)OC)C(=O)C3=CC=C(C=C3)Cl", + "cid": 37155, + "name": "Compound_37155", + "mw": 357.79 + }, + { + "smiles": "CC1=C(N2C=CC(=CC2=C1C(=O)C3=CC=C(C=C3)Cl)OC)CC(=O)O", + "cid": 37156, + "name": "Compound_37156", + "mw": 357.79 + }, + { + "smiles": "CCCCCCCCCCCCC[N+](C)(C)[O-].C1CC2C(C(C1O2)C(=O)O)C(=O)O", + "cid": 37158, + "name": "Compound_37158", + "mw": 429.6 + }, + { + "smiles": "CCCCCCCCCCCCC[N+](C)(C)[O-]", + "cid": 37159, + "name": "Compound_37159", + "mw": 243.43 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CC(=O)O)F", + "cid": 37160, + "name": "Compound_37160", + "mw": 194.16 + }, + { + "smiles": "C1=CC(=CC=C1N)[Se][Se]C2=CC=C(C=C2)N", + "cid": 37161, + "name": "Compound_37161", + "mw": 342.16 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2CCC3=CC=CC=C31)O", + "cid": 37162, + "name": "Compound_37162", + "mw": 281.4 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=N)N2CCCCCC2", + "cid": 37163, + "name": "Compound_37163", + "mw": 260.38 + }, + { + "smiles": "C(C(C(=O)O)N)F", + "cid": 37164, + "name": "Compound_37164", + "mw": 107.08 + }, + { + "smiles": "CNNC(=O)C(=O)NNC", + "cid": 37166, + "name": "Compound_37166", + "mw": 146.15 + }, + { + "smiles": "CCNNC(=O)C(=O)NNCC", + "cid": 37167, + "name": "Compound_37167", + "mw": 174.2 + }, + { + "smiles": "CC(C)NNC(=O)NNC(C)C", + "cid": 37168, + "name": "Compound_37168", + "mw": 174.25 + }, + { + "smiles": "CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC=C3C2)O)C6=CC(=O)OC6)C)C)O)O)O", + "cid": 37169, + "name": "Compound_37169", + "mw": 518.65 + }, + { + "smiles": "COC1=CC(=C(C(=C1)OC)C(=O)CCC[NH+]2CCCC2)OC.[Cl-]", + "cid": 37170, + "name": "Compound_37170", + "mw": 343.85 + }, + { + "smiles": "C1CCC2=CC=CC=C2C(C1)O", + "cid": 37171, + "name": "Compound_37171", + "mw": 162.23 + }, + { + "smiles": "C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N.Cl.Cl", + "cid": 37172, + "name": "Compound_37172", + "mw": 372.21 + }, + { + "smiles": "C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N", + "cid": 37173, + "name": "Compound_37173", + "mw": 299.29 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", + "cid": 37174, + "name": "Compound_37174", + "mw": 346.06 + }, + { + "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", + "cid": 37175, + "name": "Compound_37175", + "mw": 297.18 + }, + { + "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)C[NH+](C)C.[Cl-].[Cl-]", + "cid": 37176, + "name": "Compound_37176", + "mw": 427.4 + }, + { + "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)CN(C)C", + "cid": 37177, + "name": "Compound_37177", + "mw": 354.48 + }, + { + "smiles": "C1CCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", + "cid": 37178, + "name": "Compound_37178", + "mw": 268.36 + }, + { + "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", + "cid": 37179, + "name": "Compound_37179", + "mw": 282.39 + }, + { + "smiles": "C1CC2=C(C3=CC=CC=C3N2)C(=O)C1CN4CCOCC4", + "cid": 37180, + "name": "Compound_37180", + "mw": 284.36 + }, + { + "smiles": "CC1CCCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3", + "cid": 37181, + "name": "Compound_37181", + "mw": 296.41 + }, + { + "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", + "cid": 37182, + "name": "Compound_37182", + "mw": 197.15 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=C2CC(CC3)C(=O)O)C(=O)C4=CC=CC=C4", + "cid": 37184, + "name": "Compound_37184", + "mw": 349.39 + }, + { + "smiles": "CCOC(=O)N(CCl)C1=CC=CC=C1", + "cid": 37185, + "name": "Compound_37185", + "mw": 213.66 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO", + "cid": 37186, + "name": "Compound_37186", + "mw": 667.21 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)O)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1OC)O)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 37187, + "name": "Compound_37187", + "mw": 606.57 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)O)C(=O)NN=C(N)N", + "cid": 37188, + "name": "Compound_37188", + "mw": 254.25 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C(=O)N[NH+]=C(N)N)OCC2=CC=CC=C2)OC.COC1=C(C(=CC(=C1)C(=O)N[NH+]=C(N)N)OCC2=CC=CC=C2)OC.[O-]S(=O)(=O)[O-]", + "cid": 37189, + "name": "Compound_37189", + "mw": 786.82 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C(=O)NN=C(N)N)OCC2=CC=CC=C2)OC", + "cid": 37190, + "name": "Compound_37190", + "mw": 344.37 + }, + { + "smiles": "COC1=CC(=CC(=C1O)O)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1O)O)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 37191, + "name": "Compound_37191", + "mw": 578.52 + }, + { + "smiles": "COC1=CC(=CC(=C1O)O)C(=O)NN=C(N)N", + "cid": 37192, + "name": "Compound_37192", + "mw": 240.22 + }, + { + "smiles": "C1C[NH+](CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 37193, + "name": "Compound_37193", + "mw": 461.01 + }, + { + "smiles": "CO[C@]1([C@H]2N(C1=O)C(=CC(S2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3", + "cid": 37194, + "name": "Compound_37194", + "mw": 427.46 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=S)N2CCCO2", + "cid": 37195, + "name": "Compound_37195", + "mw": 283.35 + }, + { + "smiles": "CCCCCCCCC(=O)N(C)CCO", + "cid": 37196, + "name": "Compound_37196", + "mw": 215.34 + }, + { + "smiles": "CC1=COC(=N1)NC(=O)C", + "cid": 37197, + "name": "Compound_37197", + "mw": 140.14 + }, + { + "smiles": "CC1=C(OC(=N1)NC(=O)C)C", + "cid": 37198, + "name": "Compound_37198", + "mw": 154.17 + }, + { + "smiles": "CC(=O)NC1=NC(=CO1)C2=CC=CC=C2", + "cid": 37199, + "name": "Compound_37199", + "mw": 202.21 + }, + { + "smiles": "CC(=O)NC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 37200, + "name": "Compound_37200", + "mw": 278.31 + }, + { + "smiles": "CC(=O)N(C1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C", + "cid": 37201, + "name": "Compound_37201", + "mw": 320.35 + }, + { + "smiles": "CC(=O)NC1=NC(=CO1)C(F)(F)F", + "cid": 37202, + "name": "Compound_37202", + "mw": 194.11 + }, + { + "smiles": "CC(=O)NC1=NC2=CC(=C(C=C2N1)OC)OC", + "cid": 37203, + "name": "Compound_37203", + "mw": 235.24 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C(N2)NC(=O)C", + "cid": 37204, + "name": "Compound_37204", + "mw": 203.25 + }, + { + "smiles": "CC[N+](CC)(CC)CC(CCl)O.[Cl-]", + "cid": 37205, + "name": "Compound_37205", + "mw": 230.18 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=CC=C3)Cl", + "cid": 37207, + "name": "Compound_37207", + "mw": 218.64 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)O", + "cid": 37208, + "name": "Compound_37208", + "mw": 234.08 + }, + { + "smiles": "C1CC(=NC1)C=CC(=O)N", + "cid": 37209, + "name": "Compound_37209", + "mw": 138.17 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C2=CC3=CC4=C(C=C3O2)OC=CO4.[Cl-]", + "cid": 37210, + "name": "Compound_37210", + "mw": 367.79 + }, + { + "smiles": "C1COCCN1CCOC(=O)C2=CC3=CC4=C(C=C3O2)OC=CO4", + "cid": 37211, + "name": "Compound_37211", + "mw": 331.32 + }, + { + "smiles": "C[NH+](C)CCCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", + "cid": 37212, + "name": "Compound_37212", + "mw": 339.78 + }, + { + "smiles": "CN(C)CCCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", + "cid": 37213, + "name": "Compound_37213", + "mw": 303.31 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 37214, + "name": "Compound_37214", + "mw": 339.77 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCN(C)C", + "cid": 37215, + "name": "Compound_37215", + "mw": 303.31 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCC[NH+]4CCCCC4.[Cl-]", + "cid": 37216, + "name": "Compound_37216", + "mw": 379.84 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCN4CCCCC4", + "cid": 37217, + "name": "Compound_37217", + "mw": 343.38 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCC[NH+](C)C.[Cl-]", + "cid": 37218, + "name": "Compound_37218", + "mw": 353.8 + }, + { + "smiles": "CC1=C(OC2=CC3=C(C=C12)OC=CO3)C(=O)OCCCN(C)C", + "cid": 37219, + "name": "Compound_37219", + "mw": 317.34 + }, + { + "smiles": "CC1=NC(=C(N1)[N+](=O)[O-])OC", + "cid": 37220, + "name": "Compound_37220", + "mw": 157.13 + }, + { + "smiles": "CC1=NC(=C(N1C)OC)[N+](=O)[O-]", + "cid": 37221, + "name": "Compound_37221", + "mw": 171.16 + }, + { + "smiles": "CC1=C(OC2=C1C=CC(=C2)OC)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 37222, + "name": "Compound_37222", + "mw": 313.78 + }, + { + "smiles": "CC1=C(OC2=C1C=CC(=C2)OC)C(=O)OCCN(C)C", + "cid": 37223, + "name": "Compound_37223", + "mw": 277.32 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C=C2O1)OC)Br)C.[Cl-]", + "cid": 37224, + "name": "Compound_37224", + "mw": 420.73 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C=C2O1)OC)Br)C", + "cid": 37225, + "name": "Compound_37225", + "mw": 384.27 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", + "cid": 37226, + "name": "Compound_37226", + "mw": 325.75 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", + "cid": 37227, + "name": "Compound_37227", + "mw": 289.29 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=C(O1)C=C(C=C2)OC)C.[Cl-]", + "cid": 37228, + "name": "Compound_37228", + "mw": 341.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C2=C(O1)C=C(C=C2)OC)C", + "cid": 37229, + "name": "Compound_37229", + "mw": 305.37 + }, + { + "smiles": "CC1=C(OC2=CC(=C(C=C12)Br)OC)C(=O)OCC[NH+](C)C.[Cl-]", + "cid": 37230, + "name": "Compound_37230", + "mw": 392.68 + }, + { + "smiles": "CC1=C(OC2=CC(=C(C=C12)Br)OC)C(=O)OCCN(C)C", + "cid": 37231, + "name": "Compound_37231", + "mw": 356.22 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)Br)OC)Br)C.[Cl-]", + "cid": 37232, + "name": "Compound_37232", + "mw": 499.63 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)Br)OC)Br)C", + "cid": 37233, + "name": "Compound_37233", + "mw": 463.17 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3.[Cl-]", + "cid": 37234, + "name": "Compound_37234", + "mw": 353.8 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC2=CC3=C(C=C2O1)OC=CO3", + "cid": 37235, + "name": "Compound_37235", + "mw": 317.34 + }, + { + "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC3=CC(=C(C=C3Br)OC)OC.[Br-]", + "cid": 37236, + "name": "Compound_37236", + "mw": 577.44 + }, + { + "smiles": "CC1(C2CCC(C1C2)CCOCC[N+](C)(C)CC3=CC=CC=C3)C.[Br-]", + "cid": 37238, + "name": "Compound_37238", + "mw": 410.44 + }, + { + "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC=C.[Br-]", + "cid": 37240, + "name": "Compound_37240", + "mw": 388.43 + }, + { + "smiles": "CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC3=CC=CC=C3.[Br-]", + "cid": 37242, + "name": "Compound_37242", + "mw": 438.49 + }, + { + "smiles": "CCOC1=C(C=C(C(=C1)C[N+](C)(C)CCOCCC2CCC3CC2C3(C)C)Br)OCC.[Br-]", + "cid": 37244, + "name": "Compound_37244", + "mw": 577.44 + }, + { + "smiles": "CC1=C(C(=O)CC(C1=O)(C)C)O", + "cid": 37246, + "name": "Compound_37246", + "mw": 168.19 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 37247, + "name": "Compound_37247", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", + "cid": 37248, + "name": "Compound_37248", + "mw": 291.99 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl", 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428.34 + }, + { + "smiles": "CCC(CO)([N+](=O)[O-])Cl", + "cid": 37259, + "name": "Compound_37259", + "mw": 153.56 + }, + { + "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", + "cid": 37261, + "name": "Compound_37261", + "mw": 338.45 + }, + { + "smiles": "CC1NC(=O)C2=C(O1)C=CC(=C2)N", + "cid": 37262, + "name": "Compound_37262", + "mw": 178.19 + }, + { + "smiles": "CCC1NC(=O)C2=C(O1)C=CC(=C2)N", + "cid": 37263, + "name": "Compound_37263", + "mw": 192.22 + }, + { + "smiles": "CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O", + "cid": 37264, + "name": "Compound_37264", + "mw": 435.48 + }, + { + "smiles": "CCCCCCCCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 37265, + "name": "Compound_37265", + "mw": 245.28 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)CC3=CC=CC=C3", + "cid": 37266, + "name": "Compound_37266", + "mw": 277.37 + }, + { + "smiles": "CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C8=CC=CC=C8", + "cid": 37267, + "name": "Compound_37267", + "mw": 638.8 + }, + { + "smiles": "CCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)CC8=CC=CC=C8", + "cid": 37268, + "name": "Compound_37268", + "mw": 664.84 + }, + { + "smiles": "CC1CCCC(O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2", + "cid": 37269, + "name": "Compound_37269", + "mw": 292.33 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 37270, + "name": "Compound_37270", + "mw": 425.31 + }, + { + "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=CC=C2", + "cid": 37271, + "name": "Compound_37271", + "mw": 237.25 + }, + { + "smiles": "CN(CCCCCCN(C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 37272, + "name": "Compound_37272", + "mw": 234.26 + }, + { + "smiles": "C1CCC(CC1)N2C(=O)CC(=O)N(C2=O)C3CCCCC3", + "cid": 37273, + "name": "Compound_37273", + "mw": 292.38 + }, + { + "smiles": "CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl", + "cid": 37274, + "name": "Compound_37274", + "mw": 325.8 + }, + { + "smiles": "C1CCN2CCC2C1", + "cid": 37277, + "name": "Compound_37277", + "mw": 111.19 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC=O)N(CCCl)CCCl", + "cid": 37278, + "name": "Compound_37278", + "mw": 333.22 + }, + { + "smiles": "C[N+](C)(CCOC1C2=CC=CC=C2CCC3=CC=CC=C13)O.C(=O)(C(=O)[O-])O", + "cid": 37279, + "name": "Compound_37279", + "mw": 387.43 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)OC4=CC=CC=C4", + "cid": 37281, + "name": "Compound_37281", + "mw": 256.34 + }, + { + "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=C(C=C2)Cl", + "cid": 37282, + "name": "Compound_37282", + "mw": 271.7 + }, + { + "smiles": "CC1(OCC(O1)COC(=O)N)C2=CC=C(C=C2)Br", + "cid": 37283, + "name": "Compound_37283", + "mw": 316.15 + }, + { + "smiles": "CC(CN(C)C)OC(=O)CSC1=CC=CC=C1", + "cid": 37284, + "name": "Compound_37284", + "mw": 253.37 + }, + { + "smiles": "CC1=CC=C(C=C1)SCC(=O)OC(C)CN(C)C", + "cid": 37285, + "name": "Compound_37285", + "mw": 267.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CSC1=CC=C(C=C1)Cl.[Cl-]", + "cid": 37286, + "name": "Compound_37286", + "mw": 338.3 + }, + { + "smiles": "CCN(CC)CCOC(=O)CSC1=CC=C(C=C1)Cl", + "cid": 37287, + "name": "Compound_37287", + "mw": 301.84 + }, + { + "smiles": "COC1=CC(=C(C(=C1O)OC)Cl)Cl", + "cid": 37288, + "name": "Compound_37288", + "mw": 223.05 + }, + { + "smiles": "CCCCCCC(CCCCC(=O)O)O", + "cid": 37289, + "name": "Compound_37289", + "mw": 216.32 + }, + { + "smiles": "C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)O.C(=O)(C(=O)[O-])O", + "cid": 37290, + "name": "Compound_37290", + "mw": 361.39 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC[N+](C)(C)O.[Cl-]", + "cid": 37294, + "name": "Compound_37294", + "mw": 363.93 + }, + { + "smiles": "CC(C)CCN(C(=N[N+](=O)[O-])N)N=O", + "cid": 37296, + "name": "Compound_37296", + "mw": 203.2 + }, + { + "smiles": "C#CCN(CCN1CC2CCC(C2)C1)CC#C", + "cid": 37297, + "name": "Compound_37297", + "mw": 230.35 + }, + { + "smiles": "C#CCN(CCCN1CC2CCC(C1)CC2)CC#C", + "cid": 37298, + "name": "Compound_37298", + "mw": 258.41 + }, + { + "smiles": "CC(=O)N1C=C(C2=CC=CC=C21)C(C[NH3+])SCC3=CC=CC=C3.[Cl-]", + "cid": 37299, + "name": "Compound_37299", + "mw": 360.91 + }, + { + "smiles": "CC(=O)N1C=C(C2=CC=CC=C21)C(CN)SCC3=CC=CC=C3", + "cid": 37300, + "name": "Compound_37300", + "mw": 324.45 + }, + { + "smiles": "CCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 37302, + "name": "Compound_37302", + "mw": 284.83 + }, + { + "smiles": "CCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 37303, + "name": "Compound_37303", + "mw": 248.37 + }, + { + "smiles": "CCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 37304, + "name": "Compound_37304", + "mw": 298.86 + }, + { + "smiles": "CCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 37305, + "name": "Compound_37305", + "mw": 262.4 + }, + { + "smiles": "CCCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 37306, + "name": "Compound_37306", + "mw": 312.88 + }, + { + "smiles": "CCCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 37307, + "name": "Compound_37307", + "mw": 276.42 + }, + { + "smiles": "CCCCCCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 37308, + "name": "Compound_37308", + "mw": 326.91 + }, + { + "smiles": "CCCCCCCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 37309, + "name": "Compound_37309", + "mw": 290.45 + }, + { + "smiles": "CCCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)C8=CC=CC=C8", + "cid": 37310, + "name": "Compound_37310", + "mw": 664.84 + }, + { + "smiles": "COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)CC5CC5)OC", + "cid": 37311, + "name": "Compound_37311", + "mw": 335.45 + }, + { + "smiles": "C1CN(CCN1CCO)C(=O)CN2C3C=C(C=CC3SC2=O)Cl.Cl", + "cid": 37312, + "name": "Compound_37312", + "mw": 394.32 + }, + { + "smiles": "C1CN(CCN1CCO)C(=O)CN2C3C=C(C=CC3SC2=O)Cl", + "cid": 37313, + "name": "Compound_37313", + "mw": 357.86 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3P(=O)O2", + "cid": 37314, + "name": "Compound_37314", + "mw": 216.18 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=NNC(=NN=C4C5=CC=CC=C5C6=CC=CC=C64)N", + "cid": 37319, + "name": "Compound_37319", + "mw": 413.48 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)C)Cl)Cl", + "cid": 37320, + "name": "Compound_37320", + "mw": 337.21 + }, + { + "smiles": "CC(C)C(C(=O)OC)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 37321, + "name": "Compound_37321", + "mw": 513.1 + }, + { + "smiles": "CC(C)C(C(=O)OC)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N", + "cid": 37322, + "name": "Compound_37322", + "mw": 476.64 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)SC[C@@H](C(=O)O)N", + "cid": 37323, + "name": "Compound_37323", + "mw": 407.49 + }, + { + "smiles": "C[Si@@]1(O[Si@](O[Si](O[Si](O1)(C)C)(C)C)(C)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 37324, + "name": "Compound_37324", + "mw": 420.76 + }, + { 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"CN(C)C(=N)CC(COC1=CC=CC2=CC=CC=C21)O", + "cid": 37335, + "name": "Compound_37335", + "mw": 272.35 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O", + "cid": 37336, + "name": "Compound_37336", + "mw": 388.42 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", + "cid": 37339, + "name": "Compound_37339", + "mw": 261.71 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(=O)N(C2=CC=C(C=C2)Cl)O", + "cid": 37340, + "name": "Compound_37340", + "mw": 282.13 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N(C2=CC=C(C=C2)Cl)O", + "cid": 37341, + "name": "Compound_37341", + "mw": 292.68 + }, + { + "smiles": "CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 37343, + "name": "Compound_37343", + "mw": 501.14 + }, + { + "smiles": "C(CCl)N(CCCl)C=O", + "cid": 37344, + "name": "Compound_37344", + "mw": 170.04 + }, + { + "smiles": "C(=C(Cl)Cl)C=C(Cl)Cl", + "cid": 37345, + "name": "Compound_37345", + "mw": 191.87 + }, + { + "smiles": "C1=CC=C(C(=O)C(=C1)N)Br", + "cid": 37346, + "name": "Compound_37346", + "mw": 200.03 + }, + { + "smiles": "C1=CC(=O)C(=C(C=C1N)Br)O", + "cid": 37347, + "name": "Compound_37347", + "mw": 216.03 + }, + { + "smiles": "CN(C)CCOC1C2=C(CCC3=C1C=C(C=C3)Cl)N=CC=C2", + "cid": 37349, + "name": "Compound_37349", + "mw": 316.83 + }, + { + "smiles": "CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)Cl)N=CC=C3", + "cid": 37350, + "name": "Compound_37350", + "mw": 327.86 + }, + { + "smiles": "CNC(=O)N=C1C2=C(C=CC3=C1C=C(C=C3)Cl)N=CC=C2", + "cid": 37351, + "name": "Compound_37351", + "mw": 297.75 + }, + { + "smiles": "CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)OC)N=CC=C3", + "cid": 37352, + "name": "Compound_37352", + "mw": 323.44 + }, + { + "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)Cl", + "cid": 37353, + "name": "Compound_37353", + "mw": 263.72 + }, + { + "smiles": "CC(C(=O)O)NC(=O)C(CNC(=O)C=CC(=O)N)N", + "cid": 37354, + "name": "Compound_37354", + "mw": 272.26 + }, + { + "smiles": "CN(C)CCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", + "cid": 37355, + "name": "Compound_37355", + "mw": 277.41 + }, + { + "smiles": "CN(C)CCCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", + "cid": 37356, + "name": "Compound_37356", + "mw": 291.44 + }, + { + "smiles": "CNCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", + "cid": 37357, + "name": "Compound_37357", + "mw": 249.36 + }, + { + "smiles": "C=C1C2=CC=CC=C2CCC3=C1C(=CC=C3)CCN", + "cid": 37358, + "name": "Compound_37358", + "mw": 249.36 + }, + { + "smiles": "CC1C2=CC=CC=C2CCC3=C1C(=CC=C3)CCCN(C)C", + "cid": 37359, + "name": "Compound_37359", + "mw": 293.45 + }, + { + "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6C[C@H](CCC6(C5C(=O)C4=C3C)C)O[C@H]7C(C([C@@H](C(O7)CO)O)O)O)C)NC1", + "cid": 37361, + "name": "Compound_37361", + "mw": 587.75 + }, + { + "smiles": "CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC(=O)C", + "cid": 37362, + "name": "Compound_37362", + "mw": 457.7 + }, + { + "smiles": "C#CCOC1=C(C=C(C=C1)CC(=O)NO)Cl", + "cid": 37363, + "name": "Compound_37363", + "mw": 239.66 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)CS", + "cid": 37364, + "name": "Compound_37364", + "mw": 181.26 + }, + { + "smiles": "CCC(C)CC1(C(=O)NC(=O)NC1=O)CC", + "cid": 37365, + "name": "Compound_37365", + "mw": 226.28 + }, + { + "smiles": "C1CSC(S1)C2=CNC3=CC=CC=C32", + "cid": 37366, + "name": "Compound_37366", + "mw": 221.35 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3", + "cid": 37367, + "name": "Compound_37367", + "mw": 371.82 + }, + { + "smiles": "CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl", + "cid": 37368, + "name": "Compound_37368", + "mw": 424.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CO)O", + "cid": 37369, + "name": "Compound_37369", + "mw": 218.25 + }, + { + "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=CC=C3)F)OC.[Br-]", + "cid": 37370, + "name": "Compound_37370", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC(=CC=C3)F)OC", + "cid": 37371, + "name": "Compound_37371", + "mw": 301.36 + }, + { + "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=CC=C3F)OC.[Br-]", + "cid": 37372, + "name": "Compound_37372", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=CC=C3F)OC", + "cid": 37373, + "name": "Compound_37373", + "mw": 301.36 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC=C(C=C3)F)OC.[Br-]", + "cid": 37374, + "name": "Compound_37374", + "mw": 380.26 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC=C(C=C3)F)OC", + "cid": 37375, + "name": "Compound_37375", + "mw": 299.35 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=CC=C3)F)OC.[Br-]", + "cid": 37376, + "name": "Compound_37376", + "mw": 380.26 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=CC=C3)F)OC", + "cid": 37377, + "name": "Compound_37377", + "mw": 299.35 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C=NNC3=CC=CC=C3)C4=CC=CC=C41", + "cid": 37379, + "name": "Compound_37379", + "mw": 299.38 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC(=C3NC2=O)C(=O)O)C4=CC=CC=C4", + "cid": 37383, + "name": "Compound_37383", + "mw": 329.36 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCCOCCOC2=CC=C(C=C2)NC(=O)C", + "cid": 37384, + "name": "Compound_37384", + "mw": 372.42 + }, + { + "smiles": "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)N.[I-]", + "cid": 37385, + "name": "Compound_37385", + "mw": 336.18 + }, + { + "smiles": "CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)CC2=CC=CC=C2", + "cid": 37386, + "name": "Compound_37386", + "mw": 362.45 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C", + "cid": 37387, + "name": "Compound_37387", + "mw": 693.15 + }, + { + "smiles": "C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O", + "cid": 37388, + "name": "Compound_37388", + "mw": 938.12 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=CC=N2)C=C1", + "cid": 37391, + "name": "Compound_37391", + "mw": 186.21 + }, + { + "smiles": "CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl", + "cid": 37392, + "name": "Compound_37392", + "mw": 536.89 + }, + { + "smiles": "CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O", + "cid": 37393, + "name": "Compound_37393", + "mw": 500.43 + }, + { + "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)[NH2+]CCCSCCCl.[Cl-]", + "cid": 37394, + "name": "Compound_37394", + "mw": 397.37 + }, + { + "smiles": "COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)NCCCSCCCl", + "cid": 37395, + "name": "Compound_37395", + "mw": 360.91 + }, + { + "smiles": "CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl", + "cid": 37396, + "name": "Compound_37396", + "mw": 375.9 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C(C1=O)O)C[NH+]2CCOCC2)C[NH+]3CCOCC3.[Cl-].[Cl-]", + "cid": 37397, + "name": "Compound_37397", + "mw": 435.39 + }, + { + "smiles": "CN(C)C=NC1=NC=C(C=C1)Cl", + "cid": 37398, + "name": "Compound_37398", + "mw": 183.64 + }, + { + "smiles": "C[NH+]1CCC(=CC1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 37399, + "name": "Compound_37399", + "mw": 365.9 + }, + { + "smiles": "CN1CCC(=CC1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 37400, + "name": "Compound_37400", + "mw": 329.44 + }, + { + "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O", + "cid": 37401, + "name": "Compound_37401", + "mw": 534.69 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)N=CN(C)C)C", + "cid": 37402, + "name": "Compound_37402", + "mw": 190.29 + }, + { + "smiles": "CCCCCC(C)(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O", + "cid": 37403, + "name": "Compound_37403", + "mw": 380.53 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCCO", + "cid": 37404, + "name": "Compound_37404", + "mw": 186.64 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", + "cid": 37405, + "name": "Compound_37405", + "mw": 246.27 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)OCC", + "cid": 37406, + "name": "Compound_37406", + "mw": 388.72 + }, + { + "smiles": "C1C(OC(O1)C2=CC=CC=C2)CCl", + "cid": 37407, + "name": "Compound_37407", + "mw": 198.65 + }, + { + "smiles": "CCCCCC1(OCC(O1)CCl)C", + "cid": 37408, + "name": "Compound_37408", + "mw": 206.71 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(SC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4", + "cid": 37409, + "name": "Compound_37409", + "mw": 361.42 + }, + { + "smiles": "COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=C(C=C3)F)OC.[Br-]", + "cid": 37410, + "name": "Compound_37410", + "mw": 382.27 + }, + { + "smiles": "COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)F)OC", + "cid": 37411, + "name": "Compound_37411", + "mw": 301.36 + }, + { + "smiles": "C1CN=C([NH2+]1)CC(=S)C2=CC=C(C=C2)Cl.[Br-]", + "cid": 37412, + "name": "Compound_37412", + "mw": 319.65 + }, + { + "smiles": "C1CN=C(N1)CC(=S)C2=CC=C(C=C2)Cl", + "cid": 37413, + "name": "Compound_37413", + "mw": 238.74 + }, + { + "smiles": "CNCCCC1=CC=CC2=C1C(=C)C3=CC=CC=C3CC2", + "cid": 37414, + "name": "Compound_37414", + "mw": 277.41 + }, + { + "smiles": "C1CCC2=CC=CC=C2C(C1)[NH2+]CCC(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 37415, + "name": "Compound_37415", + "mw": 391.99 + }, + { + "smiles": "C1CCC2=CC=CC=C2C(C1)NCCC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 37416, + "name": "Compound_37416", + "mw": 355.53 + }, + { + "smiles": "C1=CC=C(C=C1)CCCNN=C(N)N", + "cid": 37417, + "name": "Compound_37417", + "mw": 192.27 + }, + { + "smiles": "C1=CC(=CC(=C1)C(Br)Br)C(Br)Br", + "cid": 37418, + "name": "Compound_37418", + "mw": 421.75 + }, + { + "smiles": "CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]", + "cid": 37419, + "name": "Compound_37419", + "mw": 332.36 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)C2=C(C(=C(C=C2Br)Br)Br)Br", + "cid": 37420, + "name": "Compound_37420", + "mw": 627.59 + }, + { + "smiles": "C1CC2CCC(C(C1)C2(CC3=CC=CC=C3)O)N4CCN(CC4)C5=CC=CC=C5", + "cid": 37422, + "name": "Compound_37422", + "mw": 390.57 + }, + { + "smiles": "CC(=O)C1(CC[NH+](CC1)C2CCC3CCCC2C3(C)O)C4=CC=CC=C4.[Cl-]", + "cid": 37423, + "name": "Compound_37423", + "mw": 391.98 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)C2CCC3CCCC2C3(C)O)C4=CC=CC=C4", + "cid": 37424, + "name": "Compound_37424", + "mw": 355.52 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C1=CN=CN1", + "cid": 37425, + "name": "Compound_37425", + "mw": 206.2 + }, + { + "smiles": "C1=CC=C(C=C1)OCCOCCOCCOCCO", + "cid": 37428, + "name": "Compound_37428", + "mw": 270.32 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=CC3=CC4=CC=CC=C4C=C32)O", + "cid": 37429, + "name": "Compound_37429", + "mw": 298.35 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCC[NH+]4CCOCC4.[Cl-]", + "cid": 37430, + "name": "Compound_37430", + "mw": 416.95 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)OCCCN4CCOCC4", + "cid": 37431, + "name": "Compound_37431", + "mw": 380.49 + }, + { + "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C", + "cid": 37432, + "name": "Compound_37432", + "mw": 225.33 + }, + { + "smiles": "CCCC(=O)N(CCO)CC1C(C2CCC1C2)C", + "cid": 37433, + "name": "Compound_37433", + "mw": 253.39 + }, + { + "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C3=CC=C(C=C3)N", + "cid": 37434, + "name": "Compound_37434", + "mw": 302.42 + }, + { + "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)C=CC3=CC=CC=C3", + "cid": 37435, + "name": "Compound_37435", + "mw": 313.44 + }, + { + "smiles": "CC1C2CCC(C2)C1C[NH2+]CCOC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 37436, + "name": "Compound_37436", + "mw": 323.86 + }, + { + "smiles": "CC1C2CCC(C2)C1CNCCOC(=O)C3=CC=CC=C3", + "cid": 37437, + "name": "Compound_37437", + "mw": 287.4 + }, + { + "smiles": "COC1=CC(=C(C=C1)Cl)Cl", + "cid": 37438, + "name": "Compound_37438", + "mw": 177.03 + }, + { + "smiles": "C1[C@@H](C([C@H](CC1(C(=O)O)O)O)O)O", + "cid": 37439, + "name": "Compound_37439", + "mw": 192.17 + }, + { + "smiles": "CC(C)(CCC[NH+](C)C)COC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCC(C)(C)CCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 37441, + "name": "Compound_37441", + "mw": 609.68 + }, + { + "smiles": "CC(C)(CCCN(C)C)COC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCC(C)(C)CCCN(C)C", + "cid": 37442, + "name": "Compound_37442", + "mw": 536.76 + }, + { + "smiles": "CC[NH+](CC)CCCCCCOC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCCCCCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 37443, + "name": "Compound_37443", + "mw": 637.73 + }, + { + "smiles": "CCN(CC)CCCCCCOC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)OCCCCCCN(CC)CC", + "cid": 37444, + "name": "Compound_37444", + "mw": 564.81 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCC[NH+](CCCC)CCCC.[Cl-].[Cl-]", + "cid": 37445, + "name": "Compound_37445", + "mw": 679.77 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCCN(CCCC)CCCC", + "cid": 37446, + "name": "Compound_37446", + "mw": 606.85 + }, + { + "smiles": "C1=CC=C(C=C1)OCCOC2=CC=CC(=C2)O", + "cid": 37447, + "name": "Compound_37447", + "mw": 230.26 + }, + { + "smiles": "C([C@@H](C(=O)[O-])N)O.C([C@@H](C(=O)[O-])N)O.O.O.[Co+2]", + "cid": 37448, + "name": "Compound_37448", + "mw": 303.13 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.[I-].[I-]", + "cid": 37449, + "name": "Compound_37449", + "mw": 498.27 + }, + { + "smiles": "CCCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCCC.[Br-].[Br-]", + "cid": 37451, + "name": "Compound_37451", + "mw": 542.44 + }, + { + "smiles": "C1=C(C=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)Br)Br", + "cid": 37454, + "name": "Compound_37454", + "mw": 643.59 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2", + "cid": 37455, + "name": "Compound_37455", + "mw": 268.31 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C=C5)C=C2", + "cid": 37456, + "name": "Compound_37456", + "mw": 268.31 + }, + { + "smiles": "C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC=C4)C6C1O6", + "cid": 37457, + "name": "Compound_37457", + "mw": 270.33 + }, + { + "smiles": "C1CC2=C(C3C1O3)C4=C5C(=C2)C=CC6=C5C(=CC=C6)C=C4", + "cid": 37458, + "name": "Compound_37458", + "mw": 270.33 + }, + { + "smiles": "CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O", + "cid": 37459, + "name": "Compound_37459", + "mw": 361.53 + }, + { + "smiles": "CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.Cl", + "cid": 37460, + "name": "Compound_37460", + "mw": 397.99 + }, + { + "smiles": "CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O", + "cid": 37461, + "name": "Compound_37461", + "mw": 361.53 + }, + { + "smiles": "CCCC1(C2=C(CCO1)C3=CC=CC=C3N2)CC(=O)O", + "cid": 37462, + "name": "Compound_37462", + "mw": 273.33 + }, + { + "smiles": "CC1=C(N=CN1)CCN", + "cid": 37463, + "name": "Compound_37463", + "mw": 125.18 + }, + { + "smiles": "CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O", + "cid": 37464, + "name": "Compound_37464", + "mw": 291.44 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O.Cl", + "cid": 37465, + "name": "Compound_37465", + "mw": 682.13 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O", + "cid": 37466, + "name": "Compound_37466", + "mw": 645.67 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Br)Br)O)Br)Br)O", + "cid": 37467, + "name": "Compound_37467", + "mw": 501.79 + }, + { + "smiles": "CC1CCN(CC1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3C", + "cid": 37468, + "name": "Compound_37468", + "mw": 310.44 + }, + { + "smiles": "C1=CC=C(C(=C1)O)SCC(=O)O", + "cid": 37470, + "name": "Compound_37470", + "mw": 184.22 + }, + { + "smiles": "C1CC2CCC(C(C1)C2=O)[NH+]3CCN(CC3)C4=CC=C(C=C4)F.[Cl-]", + "cid": 37471, + "name": "Compound_37471", + "mw": 352.88 + }, + { + "smiles": "C1CC2CCC(C(C1)C2=O)N3CCN(CC3)C4=CC=C(C=C4)F", + "cid": 37472, + "name": "Compound_37472", + "mw": 316.42 + }, + { + "smiles": "C1CC2CCC(C(C1)C2=O)N3CCC(CC3)(C4=CC=CC=C4)O", + "cid": 37473, + "name": "Compound_37473", + "mw": 313.44 + }, + { + "smiles": "C1CCN(C1)C2CCC3CCCC2C3(C4=CC=CC=C4)O", + "cid": 37474, + "name": "Compound_37474", + "mw": 285.43 + }, + { + "smiles": "CN1CCCN=C1C=CC2=CC(=CC=C2)O", + "cid": 37475, + "name": "Compound_37475", + "mw": 216.28 + }, + { + "smiles": "CC1CCC2=CC(=CC(=C12)C)C", + "cid": 37476, + "name": "Compound_37476", + "mw": 160.26 + }, + { + "smiles": "CC1CC2=CC=CC3=C2C1=CC=C3", + "cid": 37477, + "name": "Compound_37477", + "mw": 168.24 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C3=CC=CC=C3SC2)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]", + "cid": 37478, + "name": "Compound_37478", + "mw": 484.06 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(C3=CC=CC=C3SC2)(C4=CC=C(C=C4)OCCN5CCCC5)O", + "cid": 37479, + "name": "Compound_37479", + "mw": 447.6 + }, + { + "smiles": "CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)CO)O", + "cid": 37482, + "name": "Compound_37482", + "mw": 330.47 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2Br", + "cid": 37483, + "name": "Compound_37483", + "mw": 249.11 + }, + { + "smiles": "CC1=C(C=CC(=C1C)N=NC2=CC=CC=C2)N", + "cid": 37484, + "name": "Compound_37484", + "mw": 225.3 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NNC2=CC=C(C=C2)Cl)Cl", + "cid": 37486, + "name": "Compound_37486", + "mw": 281.14 + }, + { + "smiles": "C1=CC=C(C=C1)NN=C(C2=CC=C(C=C2)Cl)Cl", + "cid": 37487, + "name": "Compound_37487", + "mw": 265.14 + }, + { + "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)Cl", + "cid": 37488, + "name": "Compound_37488", + "mw": 253.94 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=O)OC(C)C", + "cid": 37489, + "name": "Compound_37489", + "mw": 193.25 + }, + { + "smiles": "CC(C)SCCSP(=S)(OC)OC", + "cid": 37490, + "name": "Compound_37490", + "mw": 260.39 + }, + { + "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 37491, + "name": "Compound_37491", + "mw": 367.92 + }, + { + "smiles": "C[NH+]1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O.[Cl-]", + "cid": 37492, + "name": "Compound_37492", + "mw": 367.9 + }, + { + "smiles": "CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O", + "cid": 37493, + "name": "Compound_37493", + "mw": 331.44 + }, + { + "smiles": "C1CCC(CC1)C2=C(C=C(C=C2)C(C(=O)O)Cl)Cl", + "cid": 37494, + "name": "Compound_37494", + "mw": 287.19 + }, + { + "smiles": "C1C(C1Br)C2=CC=CC=C2", + "cid": 37495, + "name": "Compound_37495", + "mw": 197.08 + }, + { + "smiles": "CC1=CC(=CC(=C1)NC(=O)N(C)C)C", + "cid": 37496, + "name": "Compound_37496", + "mw": 192.26 + }, + { + "smiles": "CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C", + "cid": 37497, + "name": "Compound_37497", + "mw": 276.42 + }, + { + "smiles": "CCC[NH+](CC)C(CC)C(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 37498, + "name": "Compound_37498", + "mw": 312.88 + }, + { + "smiles": "C[NH+]1CCC2=CC3=C(C(=C2C1O)OC)OCO3.[Cl-]", + "cid": 37500, + "name": "Compound_37500", + "mw": 273.72 + }, + { + "smiles": "C(CBr)C(Cl)Cl", + "cid": 37502, + "name": "Compound_37502", + "mw": 191.88 + }, + { + "smiles": "C(CO)NCCO.C(CO)NCCO.[O-]S(=O)(=O)[O-].[Co+2]", + "cid": 37503, + "name": "Compound_37503", + "mw": 365.27 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 37504, + "name": "Compound_37504", + "mw": 245.75 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=CC=C1)O)O", + "cid": 37505, + "name": "Compound_37505", + "mw": 209.29 + }, + { + "smiles": "C(C(=C(C(Br)Br)Br)Br)(Br)Br", + "cid": 37506, + "name": "Compound_37506", + "mw": 529.48 + }, + { + "smiles": "CCOC(=O)C=CC(=O)N1CCN(C(C1)C)C(=O)C=CC(=O)OCC", + "cid": 37507, + "name": "Compound_37507", + "mw": 352.39 + }, + { + "smiles": "CC(=O)C(C)(C)OC", + "cid": 37508, + "name": "Compound_37508", + "mw": 116.16 + }, + { + "smiles": "CCOC(C)(C)C(=O)C", + "cid": 37509, + "name": "Compound_37509", + "mw": 130.19 + }, + { + "smiles": "CC(CN(C)C)O", + "cid": 37511, + "name": "Compound_37511", + "mw": 103.16 + }, + { + "smiles": "C1=C(SSC1=[NH2+])N.[Cl-]", + "cid": 37512, + "name": "Compound_37512", + "mw": 168.67 + }, + { + "smiles": "C1=C(SSC1=N)N", + "cid": 37513, + "name": "Compound_37513", + "mw": 132.21 + }, + { + "smiles": "CCCC[C@@H]1CCO[C@H]1C", + "cid": 37514, + "name": "Compound_37514", + "mw": 142.24 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 37515, + "name": "Compound_37515", + "mw": 289.2 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 37516, + "name": "Compound_37516", + "mw": 289.2 + }, + { + "smiles": "CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl", + "cid": 37517, + "name": "Compound_37517", + "mw": 330.17 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(N=C(N2)C(F)(F)F)C3=CC=C(C=C3)OC", + "cid": 37518, + "name": "Compound_37518", + "mw": 348.32 + }, + { + "smiles": "CC(C=CC[N+](C)(C)C)[N+](C)(C)C.[Br-].[Br-]", + "cid": 37519, + "name": "Compound_37519", + "mw": 346.15 + }, + { + "smiles": "CCC(CC)OCC", + "cid": 37521, + "name": "Compound_37521", + "mw": 116.2 + }, + { + "smiles": "CC(C)(C)OC(=O)SCC1=CC=CO1", + "cid": 37522, + "name": "Compound_37522", + "mw": 214.29 + }, + { + "smiles": "CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1", + "cid": 37523, + "name": "Compound_37523", + "mw": 279.45 + }, + { + "smiles": "CC1(CC(CC(N1)(C)C)N)C", + "cid": 37524, + "name": "Compound_37524", + "mw": 156.27 + }, + { + "smiles": "CCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", + "cid": 37525, + "name": "Compound_37525", + "mw": 265.31 + }, + { + "smiles": "CCCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", + "cid": 37526, + "name": "Compound_37526", + "mw": 279.34 + }, + { + "smiles": "CC(C)COC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O", + "cid": 37527, + "name": "Compound_37527", + "mw": 279.34 + }, + { + "smiles": "C1CC(CCC1C2=CC=C(C=C2)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 37528, + "name": "Compound_37528", + "mw": 393.9 + }, + { + "smiles": "C1CC(CCC1C2=CC=C(C=C2)F)NCCCC(=O)C3=CC=C(C=C3)F", + "cid": 37529, + "name": "Compound_37529", + "mw": 357.44 + }, + { + "smiles": "C[NH+](CCCC(=O)C1=CC=C(C=C1)F)C2CCC(CC2)C3=CC=C(C=C3)F.[Cl-]", + "cid": 37530, + "name": "Compound_37530", + "mw": 407.93 + }, + { + "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)C2CCC(CC2)C3=CC=C(C=C3)F", + "cid": 37531, + "name": "Compound_37531", + "mw": 371.47 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O)O", + "cid": 37532, + "name": "Compound_37532", + "mw": 285.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", + "cid": 37533, + "name": "Compound_37533", + "mw": 312.39 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", + "cid": 37534, + "name": "Compound_37534", + "mw": 269.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O", + "cid": 37535, + "name": "Compound_37535", + "mw": 269.32 + }, + { + "smiles": "CC1=C(C(=CC=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)O", + "cid": 37536, + "name": "Compound_37536", + "mw": 299.35 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O", + "cid": 37537, + "name": "Compound_37537", + "mw": 311.41 + }, + { + "smiles": "C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)CC(=O)O)Cl", + "cid": 37538, + "name": "Compound_37538", + "mw": 303.77 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)OC", + "cid": 37539, + "name": "Compound_37539", + "mw": 329.38 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O", + "cid": 37540, + "name": "Compound_37540", + "mw": 311.41 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F", + "cid": 37541, + "name": "Compound_37541", + "mw": 332.28 + }, + { + "smiles": "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N", + "cid": 37542, + "name": "Compound_37542", + "mw": 244.21 + }, + { + "smiles": "CC1=C2C(=CC=C1)C3=CC4=CC=CC=C4C=C3S2", + "cid": 37543, + "name": "Compound_37543", + "mw": 248.35 + }, + { + "smiles": "C1=CC=C2C(=C1)N=CN2CNC3=CC=C(C=C3)C(=O)NN", + "cid": 37544, + "name": "Compound_37544", + "mw": 281.32 + }, + { + "smiles": "CCC(CC)OC", + "cid": 37545, + "name": "Compound_37545", + "mw": 102.18 + }, + { + "smiles": "CC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", + "cid": 37546, + "name": "Compound_37546", + "mw": 295.35 + }, + { + "smiles": "CCC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", + "cid": 37547, + "name": "Compound_37547", + "mw": 309.37 + }, + { + "smiles": "CCCC1=NC2=CC=CC=C2N1CNC3=CC=C(C=C3)C(=O)NN", + "cid": 37548, + "name": "Compound_37548", + "mw": 323.4 + }, + { + "smiles": "CC1=C(N=CC=C1)N(C)C(=O)C2=CC=C(C=C2)N", + "cid": 37549, + "name": "Compound_37549", + "mw": 241.29 + }, + { + "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=CC=C2N", + "cid": 37550, + "name": "Compound_37550", + "mw": 227.27 + }, + { + "smiles": "CC1=C(N=CC=C1)NC(=O)C2=CC=C(C=C2)Cl", + "cid": 37551, + "name": "Compound_37551", + "mw": 246.7 + }, + { + "smiles": "CC1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)N", + "cid": 37552, + "name": "Compound_37552", + "mw": 227.27 + }, + { + "smiles": "CC1=NC(=CC=C1)NC(=O)C2=CC=C(C=C2)N", + "cid": 37553, + "name": "Compound_37553", + "mw": 227.27 + }, + { + "smiles": "C1=CC(=C(N=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O", + "cid": 37554, + "name": "Compound_37554", + "mw": 287.23 + }, + { + "smiles": "CC(SC)SC(=O)OC(C)(C)C", + "cid": 37555, + "name": "Compound_37555", + "mw": 208.35 + }, + { + "smiles": "CC1=C(C=CN=C1)NC(=O)C2=CC=C(C=C2)N", + "cid": 37556, + "name": "Compound_37556", + "mw": 227.27 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC2=NC=CN2)N", + "cid": 37557, + "name": "Compound_37557", + "mw": 202.22 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC2=NNN=N2)N", + "cid": 37558, + "name": "Compound_37558", + "mw": 204.19 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)N", + "cid": 37560, + "name": "Compound_37560", + "mw": 269.33 + }, + { + "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", + "cid": 37563, + "name": "Compound_37563", + "mw": 254.37 + }, + { + "smiles": "CCOC(=O)C(=NNC1=CC(=CC=C1)Cl)C#N", + "cid": 37564, + "name": "Compound_37564", + "mw": 251.67 + }, + { + "smiles": "COC(=O)C(=NNC1=CC(=CC=C1)Cl)C#N", + "cid": 37565, + "name": "Compound_37565", + "mw": 237.65 + }, + { + "smiles": "CN(C)CCOC(=O)CC1=CC=CC=C1", + "cid": 37566, + "name": "Compound_37566", + "mw": 207.27 + }, + { + "smiles": "CCCCN1CC2CC(C(C(C1)C2(C3=CC=CC=C3)O)N4CCCC4)C", + "cid": 37567, + "name": "Compound_37567", + "mw": 356.55 + }, + { + "smiles": "CCC(=NCCCCCCN=C(C)CC)C", + "cid": 37568, + "name": "Compound_37568", + "mw": 224.39 + }, + { + "smiles": "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)N)O", + "cid": 37569, + "name": "Compound_37569", + "mw": 482.53 + }, + { + "smiles": "COC1=CC=C(C=C1)CCCC[NH2+]CCSSCC[NH2+]CCCCC2=CC=C(C=C2)OC.[Cl-].[Cl-]", + "cid": 37570, + "name": "Compound_37570", + "mw": 549.67 + }, + { + "smiles": "COC1=CC=C(C=C1)CCCCNCCSSCCNCCCCC2=CC=C(C=C2)OC", + "cid": 37571, + "name": "Compound_37571", + "mw": 476.75 + }, + { + "smiles": "CC(C)C1=CC=CC=C1.CC(C)C1=CC=CC=C1OCCCC[NH2+]CCSSCC[NH2+]CCCCOC.[Cl-].[Cl-]", + "cid": 37572, + "name": "Compound_37572", + "mw": 621.83 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OCCCCNCCSSCCNCCCCOC", + "cid": 37573, + "name": "Compound_37573", + "mw": 428.71 + }, + { + "smiles": "CC(=O)OCC[N+]1(CC1)C.[Cl-]", + "cid": 37574, + "name": 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"CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N", + "cid": 37586, + "name": "Compound_37586", + "mw": 299.81 + }, + { + "smiles": "C1CCC(CC1)C2=NC3=CC=CC=C3N2", + "cid": 37587, + "name": "Compound_37587", + "mw": 200.29 + }, + { + "smiles": "CCCCCCCC(C=C[C@H]1C(CC(C1CC=CCCCC(=O)O)O)O)O", + "cid": 37588, + "name": "Compound_37588", + "mw": 382.54 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)O", + "cid": 37589, + "name": "Compound_37589", + "mw": 238.29 + }, + { + "smiles": "CC(C)C(=O)CO", + "cid": 37590, + "name": "Compound_37590", + "mw": 102.13 + }, + { + "smiles": "CN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3.OS(=O)(=O)[O-]", + "cid": 37591, + "name": "Compound_37591", + "mw": 432.38 + }, + { + "smiles": "C1C(=NC2=C(C=C(C=C2)[N+](=O)[O-])N(C1=O)C3=CC=CC=C3)N", + "cid": 37594, + "name": "Compound_37594", + "mw": 296.29 + }, + { + "smiles": "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O", + "cid": 37595, + "name": "Compound_37595", + "mw": 536.66 + }, 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"C[NH+](C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3.OS(=O)(=O)[O-]", + "cid": 37606, + "name": "Compound_37606", + "mw": 423.6 + }, + { + "smiles": "CN(C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3", + "cid": 37607, + "name": "Compound_37607", + "mw": 325.52 + }, + { + "smiles": "CCCCN1CCC[C@H](C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 37608, + "name": "Compound_37608", + "mw": 304.43 + }, + { + "smiles": "C(CCCCC(=O)O)CCCCCl", + "cid": 37609, + "name": "Compound_37609", + "mw": 206.71 + }, + { + "smiles": "CCC1=CC2=C(C=C1)NC(=C2)C(=O)OCC", + "cid": 37610, + "name": "Compound_37610", + "mw": 217.27 + }, + { + "smiles": "C[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Br-]", + "cid": 37611, + "name": "Compound_37611", + "mw": 380.29 + }, + { + "smiles": "CNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 37612, + "name": "Compound_37612", + "mw": 299.38 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C=C(C#N)C#N)[N+](=O)[O-]", + "cid": 37613, + "name": "Compound_37613", + "mw": 233.61 + }, + { + "smiles": "CON1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O", + "cid": 37614, + "name": "Compound_37614", + "mw": 263.2 + }, + { + "smiles": "CCOC(=O)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2", + "cid": 37615, + "name": "Compound_37615", + "mw": 285.3 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)C#N", + "cid": 37616, + "name": "Compound_37616", + "mw": 238.25 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2", + "cid": 37617, + "name": "Compound_37617", + "mw": 255.27 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=CC(=C2)C=O", + "cid": 37618, + "name": "Compound_37618", + "mw": 241.25 + }, + { + "smiles": "CCCCCCCCC[N+](C)(C)C.[I-]", + "cid": 37619, + "name": "Compound_37619", + "mw": 313.27 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)C=O", + "cid": 37621, + "name": "Compound_37621", + "mw": 241.25 + }, + { + "smiles": "C=C(C(Cl)Cl)Cl", + "cid": 37622, + "name": "Compound_37622", + "mw": 145.42 + }, + { + "smiles": "CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C", + "cid": 37624, + "name": "Compound_37624", + "mw": 461.5 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C", + "cid": 37625, + "name": "Compound_37625", + "mw": 461.5 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(C1=CC2=CC=CC=C2C3=C1SC=C3)O.[Cl-]", + "cid": 37626, + "name": "Compound_37626", + "mw": 392.01 + }, + { + "smiles": "CCCCN(CCCC)CC(C1=CC2=CC=CC=C2C3=C1SC=C3)O", + "cid": 37627, + "name": "Compound_37627", + "mw": 355.55 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)Br)C=CS2)O.[Cl-]", + "cid": 37628, + "name": "Compound_37628", + "mw": 470.9 + }, + { + "smiles": "CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)Br)C=CS2)O", + "cid": 37629, + "name": "Compound_37629", + "mw": 434.44 + }, + { + "smiles": "C1CC2=C(CC1[NH3+])C=CC(=C2O)O.[Br-]", + "cid": 37630, + "name": "Compound_37630", + "mw": 260.13 + }, + { + "smiles": "C1CC2=C(CC1N)C=CC(=C2O)O", + "cid": 37631, + "name": "Compound_37631", + "mw": 179.22 + }, + { + "smiles": "CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4", + "cid": 37632, + "name": "Compound_37632", + "mw": 351.84 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CCN3CCCCC3)C4=CC=CC=C4", + "cid": 37634, + "name": "Compound_37634", + "mw": 320.48 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", + "cid": 37636, + "name": "Compound_37636", + "mw": 350.46 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 37637, + "name": "Compound_37637", + "mw": 344.89 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=CC=C3", + "cid": 37638, + "name": "Compound_37638", + "mw": 308.42 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+](CC)CC)C3=CC=CC=C3.[Cl-]", + "cid": 37639, + "name": "Compound_37639", + "mw": 372.94 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN(CC)CC)C3=CC=CC=C3", + "cid": 37640, + "name": "Compound_37640", + "mw": 336.48 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", + "cid": 37641, + "name": "Compound_37641", + "mw": 384.95 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCN3CCCCC3)C4=CC=CC=C4", + "cid": 37642, + "name": "Compound_37642", + "mw": 348.49 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 37643, + "name": "Compound_37643", + "mw": 358.91 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN(C)C)C3=CC=CC=C3", + "cid": 37644, + "name": "Compound_37644", + "mw": 322.45 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+](CC)CC)C3=CC=CC=C3.[Cl-]", + "cid": 37645, + "name": "Compound_37645", + "mw": 386.97 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN(CC)CC)C3=CC=CC=C3", + "cid": 37646, + "name": "Compound_37646", + "mw": 350.51 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", + "cid": 37647, + "name": "Compound_37647", + "mw": 398.98 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", + "cid": 37648, + "name": "Compound_37648", + "mw": 362.52 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH+]3CCOCC3)C4=CC=CC=C4.[Cl-]", + "cid": 37649, + "name": "Compound_37649", + "mw": 400.95 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", + "cid": 37650, + "name": "Compound_37650", + "mw": 364.49 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CCN(C)C)C3=CC=CC=C3", + "cid": 37652, + "name": "Compound_37652", + "mw": 280.41 + }, + { + "smiles": "CC[NH+](CC)CC[NH+]1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 37653, + "name": "Compound_37653", + "mw": 381.39 + }, + { + "smiles": "CCN(CC)CCN1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3", + "cid": 37654, + "name": "Compound_37654", + "mw": 308.47 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", + "cid": 37655, + "name": "Compound_37655", + "mw": 412.49 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CCN3CCOCC3)C4=CC=CC=C4", + "cid": 37656, + "name": "Compound_37656", + "mw": 322.45 + }, + { + "smiles": "CC1(C[NH+](C2=CC=CC=C21)CCC[NH+](C)C)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 37657, + "name": "Compound_37657", + "mw": 367.36 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CCCN(C)C)C3=CC=CC=C3", + "cid": 37658, + "name": "Compound_37658", + "mw": 294.44 + }, + { + "smiles": "CC[NH+](CC)CCC[NH+]1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 37659, + "name": "Compound_37659", + "mw": 395.42 + }, + { + "smiles": "CCN(CC)CCCN1CC(C2=CC=CC=C21)(C)C3=CC=CC=C3", + "cid": 37660, + "name": "Compound_37660", + "mw": 322.5 + }, + { + "smiles": "CC1(CN(C2=CC=CC=C21)CCCN3CCCCC3)C4=CC=CC=C4", + "cid": 37662, + "name": "Compound_37662", + "mw": 334.51 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCN(C)C)C3=CC=CC=C3", + "cid": 37664, + "name": "Compound_37664", + "mw": 294.44 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCN(CC)CC)C3=CC=CC=C3", + "cid": 37666, + "name": "Compound_37666", + "mw": 322.5 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CC[NH+]3CCCCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", + "cid": 37667, + "name": "Compound_37667", + "mw": 424.54 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCN3CCCCC3)C4=CC=CC=C4", + "cid": 37668, + "name": "Compound_37668", + "mw": 334.51 + }, + { + "smiles": "CCC1(C(NC2=CC=CC=C21)CC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", + "cid": 37669, + "name": "Compound_37669", + "mw": 426.51 + }, + { + "smiles": "CCC1(C(NC2=CC=CC=C21)CCN3CCOCC3)C4=CC=CC=C4", + "cid": 37670, + "name": "Compound_37670", + "mw": 336.48 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN(C)C)C3=CC=CC=C3", + "cid": 37672, + "name": "Compound_37672", + "mw": 308.47 + }, + { + "smiles": "CCC1(C[NH+](C2=CC=CC=C21)CCC[NH+](CC)CC)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 37673, + "name": "Compound_37673", + "mw": 409.44 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN(CC)CC)C3=CC=CC=C3", + "cid": 37674, + "name": "Compound_37674", + "mw": 336.52 + }, + { + "smiles": "CCC1(C[NH+](C2=CC=CC=C21)CCC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-].[Cl-]", + "cid": 37675, + "name": "Compound_37675", + "mw": 421.46 + }, + { + "smiles": "CCC1(CN(C2=CC=CC=C21)CCCN3CCCCC3)C4=CC=CC=C4", + "cid": 37676, + "name": "Compound_37676", + "mw": 348.53 + }, + { + "smiles": "CCC1(C(NC2=CC=CC=C21)CCC[NH+]3CCOCC3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O", + "cid": 37677, + "name": "Compound_37677", + "mw": 440.54 + }, + { + "smiles": "CCC1(C(NC2=CC=CC=C21)CCCN3CCOCC3)C4=CC=CC=C4", + "cid": 37678, + "name": "Compound_37678", + "mw": 350.51 + }, + { + "smiles": "CC(C)C1=C(C2=CC=CC=C2N1)C(=N)C3=CN=CC=C3", + "cid": 37679, + "name": "Compound_37679", + "mw": 263.34 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", + "cid": 37680, + "name": "Compound_37680", + "mw": 316.83 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", + "cid": 37681, + "name": "Compound_37681", + "mw": 280.37 + }, + { + "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", + "cid": 37682, + "name": "Compound_37682", + "mw": 330.86 + }, + { + "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", + "cid": 37683, + "name": "Compound_37683", + "mw": 294.4 + }, + { + "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", + "cid": 37684, + "name": "Compound_37684", + "mw": 344.89 + }, + { + "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", + "cid": 37685, + "name": "Compound_37685", + "mw": 308.43 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", + "cid": 37686, + "name": "Compound_37686", + "mw": 330.86 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", + "cid": 37687, + "name": "Compound_37687", + "mw": 294.4 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CC[NH2+]CC)C3=CC=CC=C3.[Cl-]", + "cid": 37688, + "name": "Compound_37688", + "mw": 344.89 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCNCC)C3=CC=CC=C3", + "cid": 37689, + "name": "Compound_37689", + "mw": 308.42 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCC[NH2+]CC)C3=CC=CC=C3.[Cl-]", + "cid": 37690, + "name": "Compound_37690", + "mw": 358.91 + }, + { + "smiles": "CCC1(C2=CC=CC=C2N(C1=O)CCCNCC)C3=CC=CC=C3", + "cid": 37691, + "name": "Compound_37691", + "mw": 322.45 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 37692, + "name": "Compound_37692", + "mw": 330.86 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=CC=C3", + "cid": 37693, + "name": "Compound_37693", + "mw": 294.4 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3.[Cl-]", + "cid": 37694, + "name": "Compound_37694", + "mw": 358.91 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2C(C1=O)(C)C3=CC=CC=C3", + "cid": 37695, + "name": "Compound_37695", + "mw": 322.45 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCCCC3)C4=CC=CC=C4.[Cl-]", + "cid": 37696, + "name": "Compound_37696", + "mw": 370.92 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCN3CCCCC3)C4=CC=CC=C4", + "cid": 37697, + "name": 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"name": "Compound_37722", + "mw": 171.17 + }, + { + "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O", + "cid": 37723, + "name": "Compound_37723", + "mw": 1153.0 + }, + { + "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C.CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl", + "cid": 37724, + "name": "Compound_37724", + "mw": 454.04 + }, + { + "smiles": "CN1C(=O)CC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", + "cid": 37725, + "name": "Compound_37725", + "mw": 284.75 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCC[NH+](C)C)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 37726, + "name": "Compound_37726", + "mw": 398.46 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN(C)C)C3=CC=CC=C3", + "cid": 37727, + "name": "Compound_37727", + "mw": 308.42 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=CC=C4", + "cid": 37729, + "name": "Compound_37729", + "mw": 348.49 + }, + { + "smiles": "C[NH+]1C(=O)C=C2C=C(C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)OC)OC.[Cl-]", + "cid": 37730, + "name": "Compound_37730", + "mw": 405.88 + }, + { + "smiles": "CN1C(=O)C=C2C=C(C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)OC)OC", + "cid": 37731, + "name": "Compound_37731", + "mw": 369.42 + }, + { + "smiles": "CNCCOC1=CC=CC=C1", + "cid": 37732, + "name": "Compound_37732", + "mw": 151.21 + }, + { + "smiles": "CCC(=O)OC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", + "cid": 37733, + "name": "Compound_37733", + "mw": 290.27 + }, + { + "smiles": "C=CC(=O)CC1=CC=CC=C1", + "cid": 37734, + "name": "Compound_37734", + "mw": 146.19 + }, + { + "smiles": "C(C(C(=O)NN)NC(=O)N)C(=O)NN", + "cid": 37735, + "name": "Compound_37735", + "mw": 204.19 + }, + { + "smiles": "CCCCCCC1=CC(=C(C=C1O)O)C=O", + "cid": 37737, + "name": "Compound_37737", + "mw": 222.28 + }, + { + "smiles": "C[NH+](C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O.[Cl-]", + "cid": 37738, + "name": "Compound_37738", + "mw": 320.26 + }, + { + "smiles": "CN(C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O", + "cid": 37739, + "name": "Compound_37739", + "mw": 283.8 + }, + { + "smiles": "CN(C)CCCC1=CCCOC2=C1C=CC(=C2)Cl", + "cid": 37741, + "name": "Compound_37741", + "mw": 265.78 + }, + { + "smiles": "C1CCN(CC1)CC2CCOC3=C(C2=O)C=CC(=C3)Cl", + "cid": 37743, + "name": "Compound_37743", + "mw": 293.79 + }, + { + "smiles": "CC(=O)OC1[C@@H](CCOC2=C1C=CC(=C2)Cl)C[NH+]3CCCCC3.[Cl-]", + "cid": 37744, + "name": "Compound_37744", + "mw": 374.31 + }, + { + "smiles": "CC(=O)OC1[C@@H](CCOC2=C1C=CC(=C2)Cl)CN3CCCCC3", + "cid": 37745, + "name": "Compound_37745", + "mw": 337.85 + }, + { + "smiles": "C1CC[NH+](CC1)CC2CCOC3=C([C@]2(C4=CC=CC=C4)O)C=CC(=C3)Cl.[Cl-]", + "cid": 37746, + "name": "Compound_37746", + "mw": 408.37 + }, + { + "smiles": "C1CCN(CC1)CC2CCOC3=C([C@]2(C4=CC=CC=C4)O)C=CC(=C3)Cl", + "cid": 37747, + "name": "Compound_37747", + "mw": 371.91 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3Cl", + "cid": 37748, + "name": "Compound_37748", + "mw": 300.79 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3Br", + "cid": 37749, + "name": "Compound_37749", + "mw": 345.24 + }, + { + "smiles": "CCOC(=O)CCCOC1=CC(=CC=C1)Cl", + "cid": 37750, + "name": "Compound_37750", + "mw": 242.7 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)OCCCC(=O)N", + "cid": 37751, + "name": "Compound_37751", + "mw": 213.66 + }, + { + "smiles": "CN(C)CCON=C1CCCOC2=C1C=CC(=C2)Cl", + "cid": 37753, + "name": "Compound_37753", + "mw": 282.77 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)Cl)OC1)[NH3+].[Cl-]", + "cid": 37754, + "name": "Compound_37754", + "mw": 234.13 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)Cl)OC1)N", + "cid": 37755, + "name": "Compound_37755", + "mw": 197.66 + }, + { + "smiles": "CNC1CCCOC2=C1C=CC(=C2)Cl", + "cid": 37757, + "name": "Compound_37757", + "mw": 211.69 + }, + { + "smiles": "C[NH+](C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", + "cid": 37758, + "name": "Compound_37758", + "mw": 262.18 + }, + { + "smiles": "CN(C)C1CCCOC2=C1C=CC(=C2)Cl", + "cid": 37759, + "name": "Compound_37759", + "mw": 225.72 + }, + { + "smiles": "C[NH+](CC=C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", + "cid": 37760, + "name": "Compound_37760", + "mw": 288.22 + }, + { + "smiles": "CN(CC=C)C1CCCOC2=C1C=CC(=C2)Cl", + "cid": 37761, + "name": "Compound_37761", + "mw": 251.76 + }, + { + "smiles": "C[NH+](CC#C)C1CCCOC2=C1C=CC(=C2)Cl.[Cl-]", + "cid": 37762, + "name": "Compound_37762", + "mw": 286.2 + }, + { + "smiles": "CN(CC#C)C1CCCOC2=C1C=CC(=C2)Cl", + "cid": 37763, + "name": "Compound_37763", + "mw": 249.74 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1)O)O", + "cid": 37764, + "name": "Compound_37764", + "mw": 179.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O", + "cid": 37766, + "name": "Compound_37766", + "mw": 244.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", + "cid": 37767, + "name": "Compound_37767", + "mw": 714.1 + }, + { + "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N", + "cid": 37768, + "name": "Compound_37768", + "mw": 585.61 + }, + { + "smiles": "COC1=CC=CC=C1OCCN=C(N)[NH+]2CCC3=CC(=C(C=C3C2)OC)OC.[Br-]", + "cid": 37769, + "name": "Compound_37769", + "mw": 466.38 + }, + { + "smiles": "COC1=CC=CC=C1OCCN=C(N)N2CCC3=CC(=C(C=C3C2)OC)OC", + "cid": 37770, + "name": "Compound_37770", + "mw": 385.46 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)[NH+]2C)OCC)OCC)OCC.[Cl-]", + "cid": 37771, + "name": "Compound_37771", + "mw": 461.99 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)N2C)OCC)OCC)OCC", + "cid": 37772, + "name": "Compound_37772", + "mw": 425.53 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSCNC(=O)OC2=CC=CC=C2OC(C)C", + "cid": 37773, + "name": "Compound_37773", + "mw": 448.54 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC2=CC=CC(=C2)C(C)C", + "cid": 37774, + "name": "Compound_37774", + "mw": 416.54 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3", + "cid": 37775, + "name": "Compound_37775", + "mw": 253.33 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", + "cid": 37781, + "name": "Compound_37781", + "mw": 452.21 + }, + { + "smiles": "CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C", + "cid": 37783, + "name": "Compound_37783", + "mw": 504.62 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)SC", + "cid": 37784, + "name": "Compound_37784", + "mw": 320.37 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)[C@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O", + "cid": 37785, + "name": "Compound_37785", + "mw": 286.33 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3", + "cid": 37786, + "name": "Compound_37786", + "mw": 268.31 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)O", + "cid": 37787, + "name": "Compound_37787", + "mw": 268.31 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Cl)OCO3)CC(=O)O", + "cid": 37788, + "name": "Compound_37788", + "mw": 371.78 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)F)OCO3)CC(=O)O", + "cid": 37789, + "name": "Compound_37789", + "mw": 355.32 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC4=C(C=C32)OCO4)CC(=O)O)C", + "cid": 37790, + "name": "Compound_37790", + "mw": 351.36 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4", + "cid": 37791, + "name": "Compound_37791", + "mw": 256.34 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=CC(=C1)O)O.CCCCOC(=O)C1=CC(=CC(=C1)O)O.O", + "cid": 37793, + "name": "Compound_37793", + "mw": 438.47 + }, + { + "smiles": "CCCCOC(=O)C1=CC(=CC(=C1)O)O", + "cid": 37794, + "name": "Compound_37794", + "mw": 210.23 + }, + { + "smiles": "CCCCCCCOC(=O)C1=CC(=CC(=C1)O)O", + "cid": 37795, + "name": "Compound_37795", + "mw": 252.31 + }, + { + "smiles": "CNCCC1=CN(C2=CC=CC=C21)C", + "cid": 37796, + "name": "Compound_37796", + "mw": 188.27 + }, + { + "smiles": "CC[N+](C)(CC)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]", + "cid": 37797, + "name": "Compound_37797", + "mw": 500.2 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br", + "cid": 37799, + "name": "Compound_37799", + "mw": 384.25 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C=CC4=CC=CC=C4)OCO3)CC(=O)O", + "cid": 37800, + "name": "Compound_37800", + "mw": 363.37 + }, + { + "smiles": "CC(C1=CC=CC2=C1OC=C2C3=CC=CC=C3)C(=O)O", + "cid": 37801, + "name": "Compound_37801", + "mw": 266.3 + }, + { + "smiles": "CN(C)C(C#N)C1=CC(=C(C=C1)OC)OC", + "cid": 37802, + "name": "Compound_37802", + "mw": 220.27 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl", + "cid": 37803, + "name": "Compound_37803", + "mw": 257.55 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl", + "cid": 37804, + "name": "Compound_37804", + "mw": 257.55 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=CC(=C2)Cl)Cl)Cl", + "cid": 37805, + "name": "Compound_37805", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl", + "cid": 37806, + "name": "Compound_37806", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 37807, + "name": "Compound_37807", + "mw": 326.44 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CC3=NCCN3", + "cid": 37808, + "name": "Compound_37808", + "mw": 228.29 + }, + { + "smiles": "CN1CCC2=C(CC1)N(C3=CC=CC=C23)CCCN(C)C", + "cid": 37809, + "name": "Compound_37809", + "mw": 285.44 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCN(CC3)C)CCCN(C)C", + "cid": 37810, + "name": "Compound_37810", + "mw": 299.46 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OCC3", + "cid": 37811, + "name": "Compound_37811", + "mw": 306.41 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCOC4=CC=CC=C43)CCN(C)C", + "cid": 37812, + "name": "Compound_37812", + "mw": 320.44 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OCC3", + "cid": 37813, + "name": "Compound_37813", + "mw": 320.44 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=C2CCOC4=CC=CC=C43)CCCN(C)C", + "cid": 37814, + "name": "Compound_37814", + "mw": 334.46 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C3=C1C4=CC=CC=C4OCC3", + "cid": 37815, + "name": "Compound_37815", + "mw": 354.88 + }, + { + "smiles": "CCN(CC)C(=O)N[C@H]1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C", + "cid": 37816, + "name": "Compound_37816", + "mw": 340.47 + }, + { + "smiles": "CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O", + "cid": 37817, + "name": "Compound_37817", + "mw": 604.71 + }, + { + "smiles": "CC1=CC=C(C=C1)NN=C[N+](=O)[O-]", + "cid": 37818, + "name": "Compound_37818", + "mw": 179.18 + }, + { + "smiles": "C1=C(ON=C1)CCCC2=CC=NO2", + "cid": 37819, + "name": "Compound_37819", + "mw": 178.19 + }, + { + "smiles": "CCC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O", + "cid": 37822, + "name": "Compound_37822", + "mw": 673.02 + }, + { + "smiles": "C[NH+]1CCN(CC1)C2CCCC3=C2C4=CN=CN=C4S3.[Cl-]", + "cid": 37823, + "name": "Compound_37823", + "mw": 324.88 + }, + { + "smiles": "CN1CCN(CC1)C2CCCC3=C2C4=CN=CN=C4S3", + "cid": 37824, + "name": "Compound_37824", + "mw": 288.42 + }, + { + "smiles": "C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O", + "cid": 37825, + "name": "Compound_37825", + "mw": 298.77 + }, + { + "smiles": "CC(C)(C)C1SCCS1", + "cid": 37826, + "name": "Compound_37826", + "mw": 162.32 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)OCC(C([C@H]5[C@@H]([C@H](C[C@](O5)(C(=O)O)O)O)NC(=O)C)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O", + "cid": 37827, + "name": "Compound_37827", + "mw": 1546.84 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2Br)CBr", + "cid": 37828, + "name": "Compound_37828", + "mw": 299.99 + }, + { + "smiles": "C=CCN(CC=C)C(=O)C(Cl)Cl", + "cid": 37829, + "name": "Compound_37829", + "mw": 208.09 + }, + { + "smiles": "CC[NH+](CC)CCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 37830, + "name": "Compound_37830", + "mw": 553.64 + }, + { + "smiles": "CCN(CC)CCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCN(CC)CC", + "cid": 37831, + "name": "Compound_37831", + "mw": 480.72 + }, + { + "smiles": "CC1=C(C(=O)NC2=CC=CC=C12)Br", + "cid": 37832, + "name": "Compound_37832", + "mw": 238.08 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C.[Cl-]", + "cid": 37833, + "name": "Compound_37833", + "mw": 377.87 + }, + { + "smiles": "C1CON2C1=NC3=CC=CC=C3C2=O", + "cid": 37835, + "name": "Compound_37835", + "mw": 188.19 + }, + { + "smiles": "CC1CON2C1=NC3=CC=CC=C3C2=O", + "cid": 37836, + "name": "Compound_37836", + "mw": 202.21 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CC=CC=C6)C=O)O", + "cid": 37837, + "name": "Compound_37837", + "mw": 508.61 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 37838, + "name": "Compound_37838", + "mw": 317.43 + }, + { + "smiles": "C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O", + "cid": 37839, + "name": "Compound_37839", + "mw": 232.32 + }, + { + "smiles": "C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br", + "cid": 37840, + "name": "Compound_37840", + "mw": 687.64 + }, + { + "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)OC)Br)C2=CC(=C(C(=C2)Br)OC)Br", + "cid": 37841, + "name": "Compound_37841", + "mw": 571.93 + }, + { + "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH+](CC4=CC=CC=C4)C(C)C)O)OC=CC3=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 37842, + "name": "Compound_37842", + "mw": 629.62 + }, + { + "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CN(CC4=CC=CC=C4)C(C)C)O)OC=CC3=O)O", + "cid": 37843, + "name": "Compound_37843", + "mw": 437.49 + }, + { + "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(C[NH2+]C(C)C)O)OC=CC3=O)O.[Cl-]", + "cid": 37844, + "name": "Compound_37844", + "mw": 383.83 + }, + { + "smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CNC(C)C)O)OC=CC3=O)O", + "cid": 37845, + "name": "Compound_37845", + "mw": 347.37 + }, + { + "smiles": "C1CCC(C1)CC2=CC=C(C=C2)C(=O)O", + "cid": 37846, + "name": "Compound_37846", + "mw": 204.27 + }, + { + "smiles": "C1CCC(C1)CCCC2=CC=C(C=C2)C(=O)O", + "cid": 37847, + "name": "Compound_37847", + "mw": 232.32 + }, + { + "smiles": "C1CC2CC1CC2CC3=CC=C(C=C3)C(=O)O", + "cid": 37848, + "name": "Compound_37848", + "mw": 230.31 + }, + { + "smiles": "C1CCC(CC1)CC2CCC(CC2)NC=O", + "cid": 37849, + "name": "Compound_37849", + "mw": 223.36 + }, + { + "smiles": "C[N+](C)(C)CCS.[Cl-]", + "cid": 37850, + "name": "Compound_37850", + "mw": 155.69 + }, + { + "smiles": "CC(C)CCCC(C)CC=CC(=CC(=O)OCC#C)C", + "cid": 37852, + "name": "Compound_37852", + "mw": 276.42 + }, + { + "smiles": "CC1=NO[N+](=C1C(=O)N)[O-]", + "cid": 37854, + "name": "Compound_37854", + "mw": 143.1 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2C1C=CC=CC2.[Cl-]", + "cid": 37855, + "name": "Compound_37855", + "mw": 285.82 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2C1C=CC=CC2", + "cid": 37856, + "name": "Compound_37856", + "mw": 249.35 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", + "cid": 37857, + "name": "Compound_37857", + "mw": 299.8 + }, + { + "smiles": "C1COCCN1CCOC(=O)C2C3C2C=CC=CC3", + "cid": 37858, + "name": "Compound_37858", + "mw": 263.34 + }, + { + "smiles": "C1CC[NH+](C1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", + "cid": 37859, + "name": "Compound_37859", + "mw": 283.8 + }, + { + "smiles": "C1CCN(C1)CCOC(=O)C2C3C2C=CC=CC3", + "cid": 37860, + "name": "Compound_37860", + "mw": 247.34 + }, + { + "smiles": "C[NH+]1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", + "cid": 37861, + "name": "Compound_37861", + "mw": 312.84 + }, + { + "smiles": "CN1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3", + "cid": 37862, + "name": "Compound_37862", + "mw": 276.38 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]", + "cid": 37863, + "name": "Compound_37863", + "mw": 297.83 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)C2C3C2C=CC=CC3", + "cid": 37864, + "name": "Compound_37864", + "mw": 261.37 + }, + { + "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2C3C2C=CC=CC3.[Cl-]", + "cid": 37865, + "name": "Compound_37865", + "mw": 311.85 + }, + { + "smiles": "C1CCN(CC1)CCCOC(=O)C2C3C2C=CC=CC3", + "cid": 37866, + "name": "Compound_37866", + "mw": 275.39 + }, + { + "smiles": "CCOC(=O)NNCC1=CC=CC=C1", + "cid": 37868, + "name": "Compound_37868", + "mw": 194.23 + }, + { + "smiles": "CC1=C(C=CC(=C1)S(=O)(=O)C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F", + "cid": 37869, + "name": "Compound_37869", + "mw": 379.38 + }, + { + "smiles": "C=CCN1C(C(=O)NC1=O)C2=CC=CC=C2", + "cid": 37870, + "name": "Compound_37870", + "mw": 216.24 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@@H]4[C@H]3CC[C@@]5([C@]4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O", + "cid": 37871, + "name": "Compound_37871", + "mw": 872.96 + }, + { + "smiles": "C=C(C(=O)O)O", + "cid": 37873, + "name": "Compound_37873", + "mw": 88.06 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)C[NH+]5CCCCC5.[Cl-].[Cl-]", + "cid": 37874, + "name": "Compound_37874", + "mw": 505.49 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)CN5CCCCC5", + "cid": 37875, + "name": "Compound_37875", + "mw": 432.56 + }, + { + "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)C[NH+](C)C.[Cl-].[Cl-]", + "cid": 37876, + "name": "Compound_37876", + "mw": 425.36 + }, + { + "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CN(C)C", + "cid": 37877, + "name": "Compound_37877", + "mw": 352.43 + }, + { + "smiles": "C1=CC(=C(C=C1[NH3+])C(=O)O)Cl.OS(=O)(=O)[O-]", + "cid": 37878, + "name": "Compound_37878", + "mw": 269.66 + }, + { + "smiles": "C1=CC(=C(C=C1N)C(=O)O)Cl", + "cid": 37879, + "name": "Compound_37879", + "mw": 171.58 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2", + "cid": 37880, + "name": "Compound_37880", + "mw": 268.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)O)O", + "cid": 37881, + "name": "Compound_37881", + "mw": 214.22 + }, + { + "smiles": "CN(C)CCOC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)OCCN(C)C", + "cid": 37882, + "name": "Compound_37882", + "mw": 356.47 + }, + { + "smiles": "CCCCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)C[NH+](C)C.[Cl-]", + "cid": 37883, + "name": "Compound_37883", + "mw": 401.93 + }, + { + "smiles": "CCCCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)CN(C)C", + "cid": 37884, + "name": "Compound_37884", + "mw": 365.47 + }, + { + "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)C[NH+](C)C.[Cl-]", + "cid": 37885, + "name": "Compound_37885", + "mw": 373.88 + }, + { + "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)C)CN(C)C", + "cid": 37886, + "name": "Compound_37886", + "mw": 337.42 + }, + { + "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C)C)C[NH+](C)C.[Cl-]", + "cid": 37887, + "name": "Compound_37887", + "mw": 311.81 + }, + { + "smiles": "CCOC1=C(C2=C(C=C1)C(=O)C(=C(O2)C)C)CN(C)C", + "cid": 37888, + "name": "Compound_37888", + "mw": 275.35 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C.[Cl-]", + "cid": 37889, + "name": "Compound_37889", + "mw": 297.78 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C", + "cid": 37890, + "name": "Compound_37890", + "mw": 261.32 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+](C)C)C.[Cl-]", + "cid": 37891, + "name": "Compound_37891", + "mw": 267.76 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN(C)C)C", + "cid": 37892, + "name": "Compound_37892", + "mw": 231.29 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C3=CC=CC4=C3C2=CC=C4)C", + "cid": 37893, + "name": "Compound_37893", + "mw": 230.31 + }, + { + "smiles": "CC(=C)C1(CCCCC1O)C", + "cid": 37894, + "name": "Compound_37894", + "mw": 154.25 + }, + { + "smiles": "CC(=NOCC(=O)NCCN1CCOCC1)C2=CC=CC=C2", + "cid": 37895, + "name": "Compound_37895", + "mw": 305.38 + }, + { + "smiles": "CC(=NOCC(=O)N1CCOCC1)C2=CC=CC=C2", + "cid": 37896, + "name": "Compound_37896", + "mw": 262.31 + }, + { + "smiles": "CC(=NOCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4", + "cid": 37897, + "name": "Compound_37897", + "mw": 395.46 + }, + { + "smiles": "CC(=NOCC(=O)N1CCN(CC1)C)C2=CC=CC=C2", + "cid": 37898, + "name": "Compound_37898", + "mw": 275.35 + }, + { + "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)N", + "cid": 37899, + "name": "Compound_37899", + "mw": 263.34 + }, + { + "smiles": "CC(=NOCC(=O)N1CCOCC1)C2=CC=C(C=C2)N", + "cid": 37900, + "name": "Compound_37900", + "mw": 277.32 + }, + { + "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)Cl", + "cid": 37901, + "name": "Compound_37901", + "mw": 402.88 + }, + { + "smiles": "CCN(CC)CCON=C(C)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)Cl", + "cid": 37902, + "name": "Compound_37902", + "mw": 388.9 + }, + { + "smiles": "CC1=CC(=C(O1)C)C(=O)NC2=CC=C(C=C2)C(=NOCCN3CCOCC3)C", + "cid": 37903, + "name": "Compound_37903", + "mw": 385.46 + }, + { + "smiles": "C1=CC(=CC(=C1)[I+]C2=CC=CS2)Cl.[Cl-]", + "cid": 37904, + "name": "Compound_37904", + "mw": 357.04 + }, + { + "smiles": "C1CN(C1C(=O)O)C23CC4CC(C2)CC(C4)C3", + "cid": 37906, + "name": "Compound_37906", + "mw": 235.33 + }, + { + "smiles": "CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl", + "cid": 37907, + "name": "Compound_37907", + "mw": 292.77 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)C=CCO.[Cl-]", + "cid": 37908, + "name": "Compound_37908", + "mw": 305.93 + }, + { + "smiles": "CC1=CC=CC=C1OCC(CNCCOC2=CC=C(C=C2)C(=O)N)O", + "cid": 37910, + "name": "Compound_37910", + "mw": 344.41 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(CC3=CC=CC=C32)C=C1)OC(=O)C", + "cid": 37911, + "name": "Compound_37911", + "mw": 281.31 + }, + { + "smiles": "CN(CCCl)C1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 37912, + "name": "Compound_37912", + "mw": 273.77 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(C)CCCl)N=NC2=CC=CC=C2C(=O)O", + "cid": 37913, + "name": "Compound_37913", + "mw": 331.8 + }, + { + "smiles": "C1(=C(C(=O)NC(=C1Cl)C(=O)O)Cl)N", + "cid": 37914, + "name": "Compound_37914", + "mw": 223.01 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)C(CC2O)OC)OC)COC", + "cid": 37915, + "name": "Compound_37915", + "mw": 483.6 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCCC3)OC", + "cid": 37917, + "name": "Compound_37917", + "mw": 272.39 + }, + { + "smiles": "CC1=CC(=CC2=C1NC(=C2CCN3CC4CCC(C3)CC4)C)OC", + "cid": 37918, + "name": "Compound_37918", + "mw": 326.48 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CC[NH2+]CC(=C)C)OC.C(CC(=O)[O-])C(=O)O", + "cid": 37919, + "name": "Compound_37919", + "mw": 390.48 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCNCC(=C)C)OC", + "cid": 37920, + "name": "Compound_37920", + "mw": 272.39 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC)C3=CC=CC=C3.[Cl-]", + "cid": 37922, + "name": "Compound_37922", + "mw": 373.88 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3", + "cid": 37923, + "name": "Compound_37923", + "mw": 337.42 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=CC=C3)Cl", + "cid": 37924, + "name": "Compound_37924", + "mw": 253.08 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C=C(C=C3)[N+](=O)[O-]", + "cid": 37925, + "name": "Compound_37925", + "mw": 229.19 + }, + { + "smiles": "C1C2=C(C(=CC(=C2Cl)Cl)Cl)OC3=C1C(=C(C=C3Cl)Cl)Cl", + "cid": 37926, + "name": "Compound_37926", + "mw": 388.89 + }, + { + "smiles": "C1=CC=C(C=C1)C2=COC3(C2=O)C4=CC=CC=C4C(=O)O3", + "cid": 37927, + "name": "Compound_37927", + "mw": 278.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CC(=O)O", + "cid": 37928, + "name": "Compound_37928", + "mw": 253.26 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", + "cid": 37929, + "name": "Compound_37929", + "mw": 384.95 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", + "cid": 37930, + "name": "Compound_37930", + "mw": 348.49 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[C@@H]2CCCC[C@H]2[NH+](C)C.[Cl-]", + "cid": 37931, + "name": "Compound_37931", + "mw": 398.98 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[C@@H]2CCCC[C@H]2N(C)C", + "cid": 37932, + "name": "Compound_37932", + "mw": 362.51 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", + "cid": 37933, + "name": "Compound_37933", + "mw": 413.0 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", + "cid": 37934, + "name": "Compound_37934", + "mw": 376.54 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+](CC)CC.[Cl-]", + "cid": 37935, + "name": "Compound_37935", + "mw": 427.03 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N(CC)CC", + "cid": 37936, + "name": "Compound_37936", + "mw": 390.57 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37937, + "name": "Compound_37937", + "mw": 382.93 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", + "cid": 37938, + "name": "Compound_37938", + "mw": 346.47 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37939, + "name": "Compound_37939", + "mw": 396.96 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", + "cid": 37940, + "name": "Compound_37940", + "mw": 360.5 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37941, + "name": "Compound_37941", + "mw": 410.99 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37943, + "name": "Compound_37943", + "mw": 410.99 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37944, + "name": "Compound_37944", + "mw": 425.01 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", + "cid": 37945, + "name": "Compound_37945", + "mw": 388.55 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37946, + "name": "Compound_37946", + "mw": 410.99 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCCC3.[Cl-]", + "cid": 37948, + "name": "Compound_37948", + "mw": 396.96 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCCC2N3CCCCC3", + "cid": 37949, + "name": "Compound_37949", + "mw": 360.5 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+]3CCCCC3.[Cl-]", + "cid": 37950, + "name": "Compound_37950", + "mw": 410.99 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N3CCCCC3", + "cid": 37951, + "name": "Compound_37951", + "mw": 374.53 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCC[C@H]2[NH+]3CCCCC3.[Cl-]", + "cid": 37952, + "name": "Compound_37952", + "mw": 425.01 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCC[C@H]2N3CCCCC3", + "cid": 37953, + "name": "Compound_37953", + "mw": 388.55 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", + "cid": 37954, + "name": "Compound_37954", + "mw": 439.04 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", + "cid": 37956, + "name": "Compound_37956", + "mw": 384.95 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", + "cid": 37957, + "name": "Compound_37957", + "mw": 348.49 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2[NH+](CC)CC.[Cl-]", + "cid": 37958, + "name": "Compound_37958", + "mw": 413.0 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC", + "cid": 37959, + "name": "Compound_37959", + "mw": 376.54 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+](CC)CC.[Cl-]", + "cid": 37960, + "name": "Compound_37960", + "mw": 427.03 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N(CC)CC", + "cid": 37961, + "name": "Compound_37961", + "mw": 390.57 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]", + "cid": 37962, + "name": "Compound_37962", + "mw": 382.93 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC2CCCCC2N3CCCC3", + "cid": 37963, + "name": "Compound_37963", + "mw": 346.47 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC2CCC(CC2)[NH+]3CCCC3.[Cl-]", + "cid": 37964, + "name": "Compound_37964", + "mw": 396.96 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC2CCC(CC2)N3CCCC3", + "cid": 37965, + "name": "Compound_37965", + "mw": 360.5 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCC3.[Cl-]", + "cid": 37966, + "name": "Compound_37966", + "mw": 410.99 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2N3CCCC3", + "cid": 37967, + "name": "Compound_37967", + "mw": 374.53 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCC3.[Cl-]", + "cid": 37968, + "name": "Compound_37968", + "mw": 425.01 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3", + "cid": 37969, + "name": "Compound_37969", + "mw": 388.55 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2[NH+]3CCCCC3.[Cl-]", + "cid": 37970, + "name": "Compound_37970", + "mw": 396.96 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2N3CCCCC3", + "cid": 37971, + "name": "Compound_37971", + "mw": 360.5 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@H]3[C@H]2COC(=O)N)N4)OC", + "cid": 37972, + "name": "Compound_37972", + "mw": 319.32 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", + "cid": 37973, + "name": "Compound_37973", + "mw": 425.01 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCCC3", + "cid": 37974, + "name": "Compound_37974", + "mw": 388.55 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2[NH+]3CCCCC3.[Cl-]", + "cid": 37975, + "name": "Compound_37975", + "mw": 439.04 + }, + { + "smiles": "CN(C)C(=S)SCN1C(=O)CCC1=O", + "cid": 37977, + "name": "Compound_37977", + "mw": 232.33 + }, + { + "smiles": "CN(C)C(=S)SCNC(=O)C1=CN=CC=C1", + "cid": 37978, + "name": "Compound_37978", + "mw": 255.37 + }, + { + "smiles": "CN(C)C(=S)SCNC(=O)C1=CC=NC=C1", + "cid": 37979, + "name": "Compound_37979", + "mw": 255.37 + }, + { + "smiles": "C1COCCN1CNC(=O)C2=CC=NC=C2", + "cid": 37980, + "name": "Compound_37980", + "mw": 221.26 + }, + { + "smiles": "CN1CCN(CC1)CNC(=O)C2=CC=NC=C2", + "cid": 37981, + "name": "Compound_37981", + "mw": 234.3 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", + "cid": 37982, + "name": "Compound_37982", + "mw": 466.84 + }, + { + "smiles": "CCCCCC(=O)C1=CC=C(C=C1)N", + "cid": 37983, + "name": "Compound_37983", + "mw": 191.27 + }, + { + "smiles": "C1C[C@H]([C@H]1[NH3+])S.[Cl-]", + "cid": 37984, + "name": "Compound_37984", + "mw": 139.65 + }, + { + "smiles": "C1CC(C1N)S", + "cid": 37985, + "name": "Compound_37985", + "mw": 103.19 + }, + { + "smiles": "C1C[C@@H]([C@H]1[NH3+])S.[Cl-]", + "cid": 37986, + "name": "Compound_37986", + "mw": 139.65 + }, + { + "smiles": "C=CN=C", + "cid": 37987, + "name": "Compound_37987", + "mw": 55.08 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O.Cl", + "cid": 37989, + "name": "Compound_37989", + "mw": 414.95 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O", + "cid": 37990, + "name": "Compound_37990", + "mw": 378.49 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", + "cid": 37991, + "name": "Compound_37991", + "mw": 361.87 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 37992, + "name": "Compound_37992", + "mw": 325.41 + }, + { + "smiles": "CCCCN(CCCC(=O)O)N=O", + "cid": 37993, + "name": "Compound_37993", + "mw": 188.23 + }, + { + "smiles": "CCCCN(CC(CC(=O)O)O)N=O", + "cid": 37994, + "name": "Compound_37994", + "mw": 204.23 + }, + { + "smiles": "CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC", + "cid": 37995, + "name": "Compound_37995", + "mw": 292.3 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=N)N)C(=O)NN", + "cid": 37997, + "name": "Compound_37997", + "mw": 178.19 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)N[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 37998, + "name": "Compound_37998", + "mw": 634.63 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NN=C(N)N", + "cid": 37999, + "name": "Compound_37999", + "mw": 268.27 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)NO)Cl", + "cid": 38000, + "name": "Compound_38000", + "mw": 228.63 + }, + { + "smiles": "CCCCCCC1C(OC(O1)(C(F)(F)F)C(F)(F)F)CC", + "cid": 38001, + "name": "Compound_38001", + "mw": 322.29 + }, + { + "smiles": "CCCCCCCCCC1=CC=C(C=C1)C(=O)O", + "cid": 38002, + "name": "Compound_38002", + "mw": 248.37 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCl", + "cid": 38003, + "name": "Compound_38003", + "mw": 334.72 + }, + { + "smiles": "C[NH2+]C1CCC2=C(C1)C=CC(=C2O)O.[Br-]", + "cid": 38004, + "name": "Compound_38004", + "mw": 274.16 + }, + { + "smiles": "CNC1CCC2=C(C1)C=CC(=C2O)O", + "cid": 38005, + "name": "Compound_38005", + "mw": 193.25 + }, + { + "smiles": "CCP(=S)(OC)OC(=C)C1=C(C=C(C=C1)Cl)Cl", + "cid": 38006, + "name": "Compound_38006", + "mw": 311.17 + }, + { + "smiles": "CC1=CC2=C(C=C1)N3CNCCC3=C2C", + "cid": 38007, + "name": "Compound_38007", + "mw": 200.28 + }, + { + "smiles": "CC1=C2CCNCN2C3=C1C=C(C=C3)OC", + "cid": 38008, + "name": "Compound_38008", + "mw": 216.28 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)OCC(COC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)O)N(CCCl)CCCl", + "cid": 38009, + "name": "Compound_38009", + "mw": 608.39 + }, + { + "smiles": "CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O", + "cid": 38010, + "name": "Compound_38010", + "mw": 680.95 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)OC(C)C", + "cid": 38011, + "name": "Compound_38011", + "mw": 193.25 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl", + "cid": 38012, + "name": "Compound_38012", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 38013, + "name": "Compound_38013", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 38014, + "name": "Compound_38014", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 38015, + "name": "Compound_38015", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 38016, + "name": "Compound_38016", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 38017, + "name": "Compound_38017", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 38018, + "name": "Compound_38018", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 38019, + "name": "Compound_38019", + "mw": 360.88 + }, + { + "smiles": "CC1(CC(C2=CC=CC=C21)O)C", + "cid": 38020, + "name": "Compound_38020", + "mw": 162.23 + }, + { + "smiles": "CC1(CCC2=C1C=CC(=C2)C(C)(C)C)C", + "cid": 38021, + "name": "Compound_38021", + "mw": 202.34 + }, + { + "smiles": "CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C", + "cid": 38022, + "name": "Compound_38022", + "mw": 332.53 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl", + "cid": 38023, + "name": "Compound_38023", + "mw": 249.05 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 38024, + "name": "Compound_38024", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 38025, + "name": "Compound_38025", + "mw": 395.33 + }, + { + "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)O[Si](C)(C5=CC=CC=C5)C6=CC=CC=C6", + "cid": 38026, + "name": "Compound_38026", + "mw": 683.12 + }, + { + "smiles": "CCCCC=CCCCCOC(=O)C", + "cid": 38027, + "name": "Compound_38027", + "mw": 198.31 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C#N)[N+](=O)[O-]", + "cid": 38028, + "name": "Compound_38028", + "mw": 174.16 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C=CC=C2Cl)Cl)Cl", + "cid": 38029, + "name": "Compound_38029", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=CC=C2Cl)Cl", + "cid": 38030, + "name": "Compound_38030", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", + "cid": 38031, + "name": "Compound_38031", + "mw": 257.55 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl", + "cid": 38032, + "name": "Compound_38032", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl", + "cid": 38033, + "name": "Compound_38033", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C(=CC=C2)Cl)Cl", + "cid": 38034, + "name": "Compound_38034", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl", + "cid": 38035, + "name": "Compound_38035", + "mw": 257.55 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 38036, + "name": "Compound_38036", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl", + "cid": 38037, + "name": "Compound_38037", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)Cl)Cl)Cl", + "cid": 38038, + "name": "Compound_38038", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 38039, + "name": "Compound_38039", + "mw": 257.55 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC=C2)Cl)Cl", + "cid": 38040, + "name": "Compound_38040", + "mw": 291.99 + }, + { + "smiles": "CCCCCC1=CC(=C2C3C=C([C@@H](CC3C(OC2=C1)(C)C)O)C)O", + "cid": 38041, + "name": "Compound_38041", + "mw": 330.47 + }, + { + "smiles": "C=CCCCCCCCCC(=O)Cl", + "cid": 38042, + "name": "Compound_38042", + "mw": 202.72 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCC=C(C)[C@@H]2CC(=O)C(O2)(C)C)O)C=O", + "cid": 38043, + "name": "Compound_38043", + "mw": 420.93 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])N", + "cid": 38044, + "name": "Compound_38044", + "mw": 206.16 + }, + { + "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 38045, + "name": "Compound_38045", + "mw": 274.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)O2)N)N", + "cid": 38046, + "name": "Compound_38046", + "mw": 176.17 + }, + { + "smiles": "C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 38047, + "name": "Compound_38047", + "mw": 244.29 + }, + { + "smiles": "COC1=CC=CC(=C1C#N)[N+](=O)[O-]", + "cid": 38048, + "name": "Compound_38048", + "mw": 178.15 + }, + { + "smiles": "CCCCCCCCCCCCCOCCO", + "cid": 38049, + "name": "Compound_38049", + "mw": 244.42 + }, + { + "smiles": "CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)NC(=O)C", + "cid": 38050, + "name": "Compound_38050", + "mw": 274.32 + }, + { + "smiles": "CCC(=CCOC1=CC2=C(C=C1)OCO2)CCC3C(O3)(C)C", + "cid": 38051, + "name": "Compound_38051", + "mw": 304.39 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N", + "cid": 38052, + "name": "Compound_38052", + "mw": 211.2 + }, + { + "smiles": "C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4O3", + "cid": 38053, + "name": "Compound_38053", + "mw": 323.4 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC(=N2)NC3=CC=C(C=C3)OCCN4CCCC4", + "cid": 38054, + "name": "Compound_38054", + "mw": 369.49 + }, + { + "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=CC=C4", + "cid": 38055, + "name": "Compound_38055", + "mw": 249.36 + }, + { + "smiles": "CCOC(=O)C(CCl)NC(=O)C1=CC=CC=C1", + "cid": 38056, + "name": "Compound_38056", + "mw": 255.7 + }, + { + "smiles": "C1CCN(CC1)CCCNC2=CC(=O)C3=CC=CC=C3C2=O", + "cid": 38057, + "name": "Compound_38057", + "mw": 298.39 + }, + { + "smiles": "CN1CCN(CC1)CCCNC2=CC(=O)C3=CC=CC=C3C2=O", + "cid": 38058, + "name": "Compound_38058", + "mw": 313.4 + }, + { + "smiles": "CCC1=C(SSC1=[NH+]C)NC.[Cl-]", + "cid": 38059, + "name": "Compound_38059", + "mw": 224.78 + }, + { + "smiles": "CCC1=C(SSC1=NC)NC", + "cid": 38060, + "name": "Compound_38060", + "mw": 188.32 + }, + { + "smiles": "C[N+](=C1C=C(SS1)N2CCOCC2)C.[Cl-]", + "cid": 38061, + "name": "Compound_38061", + "mw": 266.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C4=CC=CC=C4C5C(C3=C2CO)O5", + "cid": 38064, + "name": "Compound_38064", + "mw": 274.32 + }, + { + "smiles": "CC(C)NCC(COC1=CC=CC=C1C#N)O", + "cid": 38065, + "name": "Compound_38065", + "mw": 234.3 + }, + { + "smiles": "C1CCC(CC1)N(CC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3)C(=O)CC4=CC=CC=C4", + "cid": 38066, + "name": "Compound_38066", + "mw": 455.6 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCNC(=O)C(F)(F)F", + "cid": 38067, + "name": "Compound_38067", + "mw": 300.32 + }, + { + "smiles": "CC(CNC(=O)C(F)(F)F)C1=CC=C(C=C1)N2CCCCC2", + "cid": 38068, + "name": "Compound_38068", + "mw": 314.35 + }, + { + "smiles": "CN(CCC1=CC=C(C=C1)[NH+]2CCCCC2)C(=O)C(F)(F)F.[Cl-]", + "cid": 38069, + "name": "Compound_38069", + "mw": 350.81 + }, + { + "smiles": "CN(CCC1=CC=C(C=C1)N2CCCCC2)C(=O)C(F)(F)F", + "cid": 38070, + "name": "Compound_38070", + "mw": 314.35 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCNC(=O)CC3=CC=C(C=C3)N4CCCCC4", + "cid": 38071, + "name": "Compound_38071", + "mw": 405.59 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O", + "cid": 38072, + "name": "Compound_38072", + "mw": 253.26 + }, + { + "smiles": "CCCCNCCCCCCN", + "cid": 38073, + "name": "Compound_38073", + "mw": 172.32 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=CC3=CC=CC=C32", + "cid": 38074, + "name": "Compound_38074", + "mw": 218.3 + }, + { + "smiles": "CCCCCCCC1=CC=CC2=CC=CC=C21", + "cid": 38075, + "name": "Compound_38075", + "mw": 226.36 + }, + { + "smiles": "CC(C)CC(C)CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 38076, + "name": "Compound_38076", + "mw": 452.53 + }, + { 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"name": "Compound_38087", + "mw": 175.19 + }, + { + "smiles": "CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[I-]", + "cid": 38088, + "name": "Compound_38088", + "mw": 415.31 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl", + "cid": 38090, + "name": "Compound_38090", + "mw": 311.81 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)C(=O)C(=C)C", + "cid": 38091, + "name": "Compound_38091", + "mw": 233.31 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)OC", + "cid": 38092, + "name": "Compound_38092", + "mw": 360.67 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O", + "cid": 38093, + "name": "Compound_38093", + "mw": 362.86 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O", + "cid": 38094, + "name": "Compound_38094", + "mw": 376.88 + }, + { + "smiles": "C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=C(C=CC3=O)Cl)O", + "cid": 38095, + "name": "Compound_38095", + "mw": 402.92 + }, + { + "smiles": "C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=CC=CC3=O)O", + "cid": 38096, + "name": "Compound_38096", + "mw": 368.48 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O", + "cid": 38097, + "name": "Compound_38097", + "mw": 238.24 + }, + { + "smiles": "C[C@H](C(=O)N[C@H]1CO[C@@H]([C@@H]([C@H]1O)N)O)N", + "cid": 38098, + "name": "Compound_38098", + "mw": 219.24 + }, + { + "smiles": "C1=CC=C(C=C1)P(=CC(=O)N)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 38099, + "name": "Compound_38099", + "mw": 319.34 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", + "cid": 38100, + "name": "Compound_38100", + "mw": 389.97 + }, + { + "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.O", + "cid": 38101, + "name": "Compound_38101", + "mw": 244.25 + }, + { + "smiles": "C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43.Cl", + "cid": 38102, + "name": "Compound_38102", + "mw": 383.92 + }, + { + "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O", + "cid": 38103, + "name": "Compound_38103", + "mw": 349.41 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCC(CO)O", + "cid": 38104, + "name": "Compound_38104", + "mw": 304.34 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC(=O)C2=C(C(=C(C(=C2F)F)F)F)F", + "cid": 38105, + "name": "Compound_38105", + "mw": 315.24 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)N[N+](C)(C)CC(C)[O-]", + "cid": 38106, + "name": "Compound_38106", + "mw": 328.54 + }, + { + "smiles": "CCCCCCC1CCC(CC1)NC(=O)C", + "cid": 38108, + "name": "Compound_38108", + "mw": 225.38 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)ON2CCCCC2", + "cid": 38109, + "name": "Compound_38109", + "mw": 235.28 + }, + { + "smiles": "C1CCN(CC1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 38110, + "name": "Compound_38110", + "mw": 250.25 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)C(=O)O", + "cid": 38111, + "name": "Compound_38111", + "mw": 178.23 + }, + { + "smiles": "CC[NH+](CC)CCCC(C)OC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OC(C)CCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 38112, + "name": "Compound_38112", + "mw": 623.66 + }, + { + "smiles": "CCN(CC)CCCC(C)OC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OC(C)CCCN(CC)CC", + "cid": 38113, + "name": "Compound_38113", + "mw": 550.74 + }, + { + "smiles": "COC(CNCC1=CC=CC=C1)C2=CC(=CC=C2)C(F)(F)F", + "cid": 38114, + "name": "Compound_38114", + "mw": 309.33 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)C2=CC=NC=C2.[I-]", + "cid": 38115, + "name": "Compound_38115", + "mw": 298.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)C(=O)CCC(=O)O", + "cid": 38117, + "name": "Compound_38117", + "mw": 268.27 + }, + { + "smiles": "C1CCN(CC1)C(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", + "cid": 38118, + "name": "Compound_38118", + "mw": 334.42 + }, + { + "smiles": "C1COCCN1C(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", + "cid": 38119, + "name": "Compound_38119", + "mw": 336.39 + }, + { + "smiles": "CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CCC3=NC4=CC=CC=C4N3", + "cid": 38121, + "name": "Compound_38121", + "mw": 407.5 + }, + { + "smiles": "CCOC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC)CCC3=NC4=CC=CC=C4N3", + "cid": 38122, + "name": "Compound_38122", + "mw": 437.53 + }, + { + "smiles": "CCOC(=O)CSC1=NN=C(N1C2CCCCC2)CCC3=NC4=CC=CC=C4N3", + "cid": 38123, + "name": "Compound_38123", + "mw": 413.55 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", + "cid": 38125, + "name": "Compound_38125", + "mw": 393.48 + }, + { + "smiles": "CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", + "cid": 38126, + "name": "Compound_38126", + "mw": 407.5 + }, + { + "smiles": "CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3", + "cid": 38127, + "name": "Compound_38127", + "mw": 407.5 + }, + { + "smiles": "CC1=CC=C(O1)CC[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 38128, + "name": "Compound_38128", + "mw": 371.26 + }, + { + "smiles": "C[NH+](C)CCC1=CC=CO1.[Cl-]", + "cid": 38130, + "name": "Compound_38130", + "mw": 175.66 + }, + { + "smiles": "CN(C)CCC1=CC=CO1", + "cid": 38131, + "name": "Compound_38131", + "mw": 139.2 + }, + { + "smiles": "CC1=CC=C(O1)CC[NH+](C)C.[Cl-]", + "cid": 38132, + "name": "Compound_38132", + "mw": 189.69 + }, + { + "smiles": "CC1=CC=C(O1)CCN(C)C", + "cid": 38133, + "name": "Compound_38133", + "mw": 153.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCSCCCl.[Cl-]", + "cid": 38134, + "name": "Compound_38134", + "mw": 353.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCSCCCl", + "cid": 38135, + "name": "Compound_38135", + "mw": 316.86 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCSCCCl.[Cl-]", + "cid": 38136, + "name": "Compound_38136", + "mw": 367.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCSCCCl", + "cid": 38137, + "name": "Compound_38137", + "mw": 330.88 + }, + { + "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)[NH2+]CCSCCCl.[Cl-]", + "cid": 38138, + "name": "Compound_38138", + "mw": 357.35 + }, + { + "smiles": "C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCSCCCl", + "cid": 38139, + "name": "Compound_38139", + "mw": 320.89 + }, + { + "smiles": "CC[NH+](CCC[NH2+]C1=C2C=CC=C(C2=NC3=CC=CC=C31)OC)CCCl.[Cl-].[Cl-]", + "cid": 38140, + "name": "Compound_38140", + "mw": 444.83 + }, + { + "smiles": "CCN(CCCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)OC)CCCl", + "cid": 38141, + "name": "Compound_38141", + "mw": 371.91 + }, + { + "smiles": "COC1=CC=CC2=C(C3=CC=CC=C3N=C21)[NH2+]CCSCCCl.[Cl-]", + "cid": 38142, + "name": "Compound_38142", + "mw": 383.34 + }, + { + "smiles": "COC1=CC=CC2=C(C3=CC=CC=C3N=C21)NCCSCCCl", + "cid": 38143, + "name": "Compound_38143", + "mw": 346.88 + }, + { + "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCOCCCl.[Cl-]", + "cid": 38144, + "name": "Compound_38144", + "mw": 401.72 + }, + { + "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCOCCCl", + "cid": 38145, + "name": "Compound_38145", + "mw": 365.26 + }, + { + "smiles": "CC[NH+](CCOCC[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl.[Cl-].[Cl-]", + "cid": 38146, + "name": "Compound_38146", + "mw": 509.31 + }, + { + "smiles": "CCN(CCOCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl", + "cid": 38147, + "name": "Compound_38147", + "mw": 436.38 + }, + { + "smiles": "CCN(CCCNC1=C2C(=NC3=C1C=CC(=C3)Cl)C=CC(=N2)OC)CCCl", + "cid": 38149, + "name": "Compound_38149", + "mw": 407.35 + }, + { + "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl", + "cid": 38151, + "name": "Compound_38151", + "mw": 382.32 + }, + { + "smiles": "COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", + "cid": 38153, + "name": "Compound_38153", + "mw": 396.34 + }, + { + "smiles": "CCN(CCOCCNC1=C2C(=NC3=C1C=CC(=C3)Cl)C=CC(=N2)OC)CCCl", + "cid": 38155, + "name": "Compound_38155", + "mw": 437.37 + }, + { + "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl", + "cid": 38157, + "name": "Compound_38157", + "mw": 424.4 + }, + { + "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", + "cid": 38159, + "name": "Compound_38159", + "mw": 438.42 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=C4C=CC=CC4=N3)[NH2+]CCCSCCCl.[Cl-]", + "cid": 38160, + "name": "Compound_38160", + "mw": 417.41 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C(=C4C=CC=CC4=N3)NCCCSCCCl", + "cid": 38161, + "name": "Compound_38161", + "mw": 380.94 + }, + { + "smiles": "CCC[NH+](CCCNC1=C2C=CC3=C(C2=[NH+]C4=CC=CC=C41)[NH+]=CC=C3)CCCl.[Cl-].[Cl-].[Cl-]", + "cid": 38162, + "name": "Compound_38162", + "mw": 516.34 + }, + { + "smiles": "CCCN(CCCNC1=C2C=CC3=C(C2=NC4=CC=CC=C41)N=CC=C3)CCCl", + "cid": 38163, + "name": "Compound_38163", + "mw": 406.96 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 38164, + "name": "Compound_38164", + "mw": 653.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O", + "cid": 38165, + "name": "Compound_38165", + "mw": 565.73 + }, + { + "smiles": "C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N", + "cid": 38166, + "name": "Compound_38166", + "mw": 683.14 + }, + { + "smiles": "CCC(C[NH2+]CCSSCC[NH2+]CC(CC)C1CCCCC1)C2CCCCC2.[Cl-].[Cl-]", + "cid": 38167, + "name": "Compound_38167", + "mw": 501.72 + }, + { + "smiles": "CCC(CNCCSSCCNCC(CC)C1CCCCC1)C2CCCCC2", + "cid": 38168, + "name": "Compound_38168", + "mw": 428.8 + }, + { + "smiles": "CC1=CC=C(C=C1)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=CC=C(C=C2)C.[Cl-].[Cl-]", + "cid": 38169, + "name": "Compound_38169", + "mw": 549.67 + }, + { + "smiles": "CC1=CC=C(C=C1)OCCCCNCCSSCCNCCCCOC2=CC=C(C=C2)C", + "cid": 38170, + "name": "Compound_38170", + "mw": 476.75 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=CC=C(C=C2)OC.[Cl-].[Cl-]", + "cid": 38171, + "name": "Compound_38171", + "mw": 581.67 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCCCNCCSSCCNCCCCOC2=CC=C(C=C2)OC", + "cid": 38172, + "name": "Compound_38172", + "mw": 508.75 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC(=C2)C)C.[Cl-].[Cl-]", + "cid": 38173, + "name": "Compound_38173", + "mw": 577.73 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2)C)C", + "cid": 38174, + "name": "Compound_38174", + "mw": 504.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC=C2C)C.[Cl-].[Cl-]", + "cid": 38175, + "name": "Compound_38175", + "mw": 577.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC=C2C)C", + "cid": 38176, + "name": "Compound_38176", + "mw": 504.81 + }, + { + "smiles": "CC1=CC=CC=C1OCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCOC2=CC=CC=C2C.[Cl-].[Cl-]", + "cid": 38177, + "name": "Compound_38177", + "mw": 605.78 + }, + { + "smiles": "CC1=CC=CC=C1OCCCCCCNCCSSCCNCCCCCCOC2=CC=CC=C2C", + "cid": 38178, + "name": "Compound_38178", + "mw": 532.86 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C)OCCCC[NH2+]CCSSCC[NH2+]CCCCOC2=C(C=CC(=C2C)C)C)C.[Cl-].[Cl-]", + "cid": 38179, + "name": "Compound_38179", + "mw": 605.78 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2C)C)C)C", + "cid": 38180, + "name": "Compound_38180", + "mw": 532.86 + }, + { + "smiles": "CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.[Cl-]", + "cid": 38181, + "name": "Compound_38181", + "mw": 253.73 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[I-]", + "cid": 38182, + "name": "Compound_38182", + "mw": 465.42 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[I-]", + "cid": 38184, + "name": "Compound_38184", + "mw": 479.45 + }, + { + "smiles": "CN1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN4CCOCC4", + "cid": 38186, + "name": "Compound_38186", + "mw": 298.39 + }, + { + "smiles": "CN1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN4CCCCC4", + "cid": 38187, + "name": "Compound_38187", + "mw": 296.41 + }, + { + "smiles": "CC1CCCN(C1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3C", + "cid": 38188, + "name": "Compound_38188", + "mw": 310.44 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCO2", + "cid": 38189, + "name": "Compound_38189", + "mw": 293.32 + }, + { + "smiles": "CCCCCCCCCCCCCCOCC1CO1", + "cid": 38190, + "name": "Compound_38190", + "mw": 270.46 + }, + { + "smiles": "C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCCCCl)C=C(C=C3)Cl", + "cid": 38191, + "name": "Compound_38191", + "mw": 408.29 + }, + { + "smiles": "CC(C)CC(=O)CC(C)C1CCC(CC1)C(=O)O", + "cid": 38192, + "name": "Compound_38192", + "mw": 254.37 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C=CC(=C3)Cl", + "cid": 38193, + "name": "Compound_38193", + "mw": 253.08 + }, + { + "smiles": "C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O", + "cid": 38194, + "name": "Compound_38194", + "mw": 338.49 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C.[I-].[I-]", + "cid": 38195, + "name": "Compound_38195", + "mw": 540.36 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)CCCCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 38197, + "name": "Compound_38197", + "mw": 420.34 + }, + { + "smiles": "CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.C(C(=O)O)S(=O)(=O)[O-]", + "cid": 38198, + "name": "Compound_38198", + "mw": 503.53 + }, + { + "smiles": "C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", + "cid": 38199, + "name": "Compound_38199", + "mw": 409.31 + }, + { + "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 38200, + "name": "Compound_38200", + "mw": 443.75 + }, + { + "smiles": "COP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 38201, + "name": "Compound_38201", + "mw": 370.28 + }, + { + "smiles": "CCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 38202, + "name": "Compound_38202", + "mw": 460.57 + }, + { + "smiles": "CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCOCCN(CC)CCCl", + "cid": 38205, + "name": "Compound_38205", + "mw": 479.45 + }, + { + "smiles": "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O.Cl", + "cid": 38206, + "name": "Compound_38206", + "mw": 329.87 + }, + { + "smiles": "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O", + "cid": 38207, + "name": "Compound_38207", + "mw": 293.41 + }, + { + "smiles": "CC1CCC(=C1C(=O)C=C(C)C)C2=COC=C2", + "cid": 38208, + "name": "Compound_38208", + "mw": 230.31 + }, + { + "smiles": "COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)[NH2+]CCCCCC[NH+](CCCl)CCCl)N=CC=C2.[Cl-].[Cl-]", + "cid": 38209, + "name": "Compound_38209", + "mw": 572.41 + }, + { + "smiles": "COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)NCCCCCCN(CCCl)CCCl)N=CC=C2", + "cid": 38210, + "name": "Compound_38210", + "mw": 499.49 + }, + { + "smiles": "CCN(CC)C(=O)OC1(C(=O)C2=CC=CC=C2C1=O)SC", + "cid": 38211, + "name": "Compound_38211", + "mw": 307.37 + }, + { + "smiles": "CSC1(C(=O)C2=CC=CC=C2C1=O)OC(=O)NCC=C", + "cid": 38212, + "name": "Compound_38212", + "mw": 291.33 + }, + { + "smiles": "C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3)Br", + "cid": 38213, + "name": "Compound_38213", + "mw": 341.99 + }, + { + "smiles": "CCC(C)NC(=O)OC", + "cid": 38214, + "name": "Compound_38214", + "mw": 131.17 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CC(=O)CCl", + "cid": 38215, + "name": "Compound_38215", + "mw": 211.65 + }, + { + "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 38216, + "name": "Compound_38216", + "mw": 232.24 + }, + { + "smiles": "CC(C)(C#C)NC(=O)C1=CC=C(C=C1)OC", + "cid": 38217, + "name": "Compound_38217", + "mw": 217.27 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)NC(C)(C)C#C", + "cid": 38218, + "name": "Compound_38218", + "mw": 201.27 + }, + { + "smiles": "C1C2=C(C=CC(=C2)C#N)C3=C1C=C(C=C3)[N+](=O)[O-]", + "cid": 38220, + "name": "Compound_38220", + "mw": 236.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O", + "cid": 38221, + "name": "Compound_38221", + "mw": 236.25 + }, + { + "smiles": "CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O", + "cid": 38222, + "name": "Compound_38222", + "mw": 312.48 + }, + { + "smiles": "C[As](=O)([O-])[O-].[K+].[K+]", + "cid": 38223, + "name": "Compound_38223", + "mw": 216.15 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=CC=C2)O", + "cid": 38224, + "name": "Compound_38224", + "mw": 269.34 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=C(C=C2)Br)O", + "cid": 38225, + "name": "Compound_38225", + "mw": 348.24 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC=C(C=C2)Cl)O", + "cid": 38226, + "name": "Compound_38226", + "mw": 303.79 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(C(=O)NC2=CC(=CC=C2)Cl)O", + "cid": 38227, + "name": "Compound_38227", + "mw": 303.79 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)C(=O)OC)C2=CC=CC=C2", + "cid": 38228, + "name": "Compound_38228", + "mw": 269.3 + }, + { + "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)C", + "cid": 38229, + "name": "Compound_38229", + "mw": 234.32 + }, + { + "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)(=O)C", + "cid": 38230, + "name": "Compound_38230", + "mw": 250.32 + }, + { + "smiles": "CNN1CC2=CC=CC=C2CC1=O", + "cid": 38231, + "name": "Compound_38231", + "mw": 176.22 + }, + { + "smiles": "CC(C)(C)C(=NO)CSC", + "cid": 38232, + "name": "Compound_38232", + "mw": 161.27 + }, + { + "smiles": "CC(C)(C)C(=NO)CS(=O)(=O)C", + "cid": 38233, + "name": "Compound_38233", + "mw": 193.27 + }, + { + "smiles": "CC(C)(C)C(=NO)CS(=O)C", + "cid": 38234, + "name": "Compound_38234", + "mw": 177.27 + }, + { + "smiles": "CC(C)(C)C(=NOC(=O)NC)CSC", + "cid": 38235, + "name": "Compound_38235", + "mw": 218.32 + }, + { + "smiles": "CCN=C(N)N[N+](=O)[O-]", + "cid": 38236, + "name": "Compound_38236", + "mw": 132.12 + }, + { + "smiles": "CC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", + "cid": 38237, + "name": "Compound_38237", + "mw": 284.75 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@H]2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4", + "cid": 38238, + "name": "Compound_38238", + "mw": 360.84 + }, + { + "smiles": "C(CC#N)CC(=O)O", + "cid": 38239, + "name": "Compound_38239", + "mw": 113.12 + }, + { + "smiles": "CCOC1=C(C=C(C=C1OC)CCN)OC", + "cid": 38240, + "name": "Compound_38240", + "mw": 225.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C=O", + "cid": 38241, + "name": "Compound_38241", + "mw": 253.3 + }, + { + "smiles": "CC(=NNC1=CC=C(C=C1)[N+](=O)[O-])Cl", + "cid": 38243, + "name": "Compound_38243", + "mw": 213.62 + }, + { + "smiles": "CCCC(=NNC1=CC=C(C=C1)[N+](=O)[O-])Cl", + "cid": 38245, + "name": "Compound_38245", + "mw": 241.68 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Br)N=C(N2)C(F)(F)F", + "cid": 38246, + "name": "Compound_38246", + "mw": 299.48 + }, + { + "smiles": "C1=CC(=CC=C1C#N)NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F", + "cid": 38247, + "name": "Compound_38247", + "mw": 329.23 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)O)[N+](=O)[O-]", + "cid": 38248, + "name": "Compound_38248", + "mw": 208.0 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(CCC2)[NH3+].[Cl-]", + "cid": 38249, + "name": "Compound_38249", + "mw": 213.71 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(CCC2)N", + "cid": 38250, + "name": "Compound_38250", + "mw": 177.25 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 38251, + "name": "Compound_38251", + "mw": 390.86 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C=C(C=C3)Cl", + "cid": 38252, + "name": "Compound_38252", + "mw": 218.64 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 38253, + "name": "Compound_38253", + "mw": 287.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 38254, + "name": "Compound_38254", + "mw": 356.42 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl", + "cid": 38255, + "name": "Compound_38255", + "mw": 390.86 + }, + { + "smiles": "CCCCNC1C2CC3CC(C2)CC1C3.Cl", + "cid": 38256, + "name": "Compound_38256", + "mw": 243.82 + }, + { + "smiles": "CCCCNC1C2CC3CC(C2)CC1C3", + "cid": 38257, + "name": "Compound_38257", + "mw": 207.36 + }, + { + "smiles": "C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO", + "cid": 38258, + "name": "Compound_38258", + "mw": 388.3 + }, + { + "smiles": "CCCCCCC1=C(C=C(C=C1)C)O", + "cid": 38259, + "name": "Compound_38259", + "mw": 192.3 + }, + { + "smiles": "CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=C(C=CC(=C5)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O)O", + "cid": 38260, + "name": "Compound_38260", + "mw": 566.52 + }, + { + "smiles": "CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=CC=CC(=C5O)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O", + "cid": 38261, + "name": "Compound_38261", + "mw": 566.52 + }, + { + "smiles": "CC(=O)N=C(N)N", + "cid": 38263, + "name": "Compound_38263", + "mw": 101.11 + }, + { + "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl.CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 38264, + "name": "Compound_38264", + "mw": 588.74 + }, + { + "smiles": "CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl.CNC(=O)N(C)C1=NC2=CC=CC=C2S1", + "cid": 38265, + "name": "Compound_38265", + "mw": 456.35 + }, + { + "smiles": "CC1=CC2=CC=CC=C2CC1", + "cid": 38266, + "name": "Compound_38266", + "mw": 144.22 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCBr)C2C3=CC=CC=C3C4=CC=CC=C24.[Br-]", + "cid": 38267, + "name": "Compound_38267", + "mw": 459.23 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCBr)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 38268, + "name": "Compound_38268", + "mw": 378.31 + }, + { + "smiles": "C(F)(F)Cl.C(C(F)(F)Cl)(F)(F)F", + "cid": 38271, + "name": "Compound_38271", + "mw": 240.93 + }, + { + "smiles": "CCCCCCCCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C=NO)O.CCCCC(CC)C(C(=NO)C(CC)CCCC)O", + "cid": 38272, + "name": "Compound_38272", + "mw": 610.92 + }, + { + "smiles": "CCCCCCCCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C=NO)O", + "cid": 38273, + "name": "Compound_38273", + "mw": 339.48 + }, + { + "smiles": "CCCCC(CC)C(C(=NO)C(CC)CCCC)O", + "cid": 38274, + "name": "Compound_38274", + "mw": 271.44 + }, + { + "smiles": "CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O", + "cid": 38276, + "name": "Compound_38276", + "mw": 513.5 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 38277, + "name": "Compound_38277", + "mw": 326.44 + }, + { + "smiles": "CCC[NH2+]CC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C.[Cl-]", + "cid": 38278, + "name": "Compound_38278", + "mw": 334.85 + }, + { + "smiles": "CCCNCC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C", + "cid": 38279, + "name": "Compound_38279", + "mw": 298.39 + }, + { + "smiles": "CCCOC(=O)C1=CC2=CC=CC=C2OC1=O", + "cid": 38280, + "name": "Compound_38280", + "mw": 232.23 + }, + { + "smiles": "C(CN(CC(=O)CCl)[N+](=O)[O-])C(=O)CCl", + "cid": 38281, + "name": "Compound_38281", + "mw": 257.07 + }, + { + "smiles": "C1CNCCC1(C2=CC=C(C=C2)Cl)O", + "cid": 38282, + "name": "Compound_38282", + "mw": 211.69 + }, + { + "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", + "cid": 38283, + "name": "Compound_38283", + "mw": 375.47 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O", + "cid": 38284, + "name": "Compound_38284", + "mw": 198.22 + }, + { + "smiles": "CC(C)(C)SC1=NC2=CC=CC=C2S1", + "cid": 38285, + "name": "Compound_38285", + "mw": 223.37 + }, + { + "smiles": "CC(C)[NH2+]CC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O.[Cl-]", + "cid": 38286, + "name": "Compound_38286", + "mw": 327.81 + }, + { + "smiles": "CC(=O)C1=CC2=C(O1)C(=CC=C2)OCC(CNC(C)(C)C)O", + "cid": 38287, + "name": "Compound_38287", + "mw": 305.37 + }, + { + "smiles": "CC(=O)C1=CC2=C(O1)C=CC=C2OCC(CNC(C)(C)C)O", + "cid": 38288, + "name": "Compound_38288", + "mw": 305.37 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(O1)C(=CC=C2)OCC(CNC(C)C)O", + "cid": 38289, + "name": "Compound_38289", + "mw": 321.37 + }, + { + "smiles": "CCC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O", + "cid": 38290, + "name": "Compound_38290", + "mw": 305.37 + }, + { + "smiles": "CCC1=CC2=C(C=CC(=C2O1)OCC(CNC(C)C)O)C(=O)C", + "cid": 38291, + "name": "Compound_38291", + "mw": 319.4 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCNCCN", + "cid": 38292, + "name": "Compound_38292", + "mw": 193.29 + }, + { + "smiles": "CC(=O)C1=CC=C(S1)[N+](=O)[O-]", + "cid": 38293, + "name": "Compound_38293", + "mw": 171.18 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl", + "cid": 38294, + "name": "Compound_38294", + "mw": 442.17 + }, + { + "smiles": "COC(=O)C1C2CC(C1C(=O)OC)C=C2", + "cid": 38295, + "name": "Compound_38295", + "mw": 210.23 + }, + { + "smiles": "CC1=CC(=C2C(=C1)C(=O)C(=O)N2)C", + "cid": 38296, + "name": "Compound_38296", + "mw": 175.19 + }, + { + "smiles": "CN1CCC(=C2C3=C(N=CC=C3)OC4=CC=CC=C42)CC1", + "cid": 38298, + "name": "Compound_38298", + "mw": 278.36 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CN=C(C=C1)F", + "cid": 38300, + "name": "Compound_38300", + "mw": 265.25 + }, + { + "smiles": "CCCCCCNN.OS(=O)(=O)O", + "cid": 38301, + "name": "Compound_38301", + "mw": 214.29 + }, + { + "smiles": "CCCCCCNN", + "cid": 38302, + "name": "Compound_38302", + "mw": 116.21 + }, + { + "smiles": "CCCCCCCNN.OS(=O)(=O)O", + "cid": 38303, + "name": "Compound_38303", + "mw": 228.31 + }, + { + "smiles": "C1C(CN(C1=O)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)O", + "cid": 38304, + "name": "Compound_38304", + "mw": 324.34 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1N2CC(CC2=O)C(=O)N3CCOCC3", + "cid": 38305, + "name": "Compound_38305", + "mw": 332.36 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 38306, + "name": "Compound_38306", + "mw": 395.33 + }, + { + "smiles": "CC(C)(OC(C)(C)Cl)Cl", + "cid": 38307, + "name": "Compound_38307", + "mw": 171.07 + }, + { + "smiles": "C1=C(C2C(C1O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O", + "cid": 38308, + "name": "Compound_38308", + "mw": 370.87 + }, + { + "smiles": "C1C(C(=O)NC1=O)Br", + "cid": 38309, + "name": "Compound_38309", + "mw": 177.98 + }, + { + "smiles": "CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C", + "cid": 38310, + "name": "Compound_38310", + "mw": 338.5 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCCBr)CCCBr", + "cid": 38311, + "name": "Compound_38311", + "mw": 439.2 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CC(C)Br)CC(C)Br)N=NC2=CC=CC=C2C(=O)O", + "cid": 38312, + "name": "Compound_38312", + "mw": 497.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCN(C)C", + "cid": 38313, + "name": "Compound_38313", + "mw": 340.6 + }, + { + "smiles": "C1=CC(=CC=C1CC(=[NH2+])N)[N+](=O)[O-].[Cl-]", + "cid": 38314, + "name": "Compound_38314", + "mw": 215.64 + }, + { + "smiles": "C1=CC(=CC=C1CC(=N)N)[N+](=O)[O-]", + "cid": 38315, + "name": "Compound_38315", + "mw": 179.18 + }, + { + "smiles": "C=CCNC1=CC=C(C=C1)CC(=O)O", + "cid": 38316, + "name": "Compound_38316", + "mw": 191.23 + }, + { + "smiles": "CCNC1=CC=C(C=C1)CC(=O)O", + "cid": 38317, + "name": "Compound_38317", + "mw": 179.22 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)CC(=O)O", + "cid": 38318, + "name": "Compound_38318", + "mw": 193.25 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)CC(=O)O", + "cid": 38319, + "name": "Compound_38319", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=CC=C(C=C2)CC(=O)O", + "cid": 38320, + "name": "Compound_38320", + "mw": 241.29 + }, + { + "smiles": "CC(=C)CNC1=CC=C(C=C1)CC(=O)O", + "cid": 38321, + "name": "Compound_38321", + "mw": 205.26 + }, + { + "smiles": "C#CCNC1=CC=C(C=C1)CC(=O)O", + "cid": 38322, + "name": "Compound_38322", + "mw": 189.21 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCOCC2)C)N", + "cid": 38324, + "name": "Compound_38324", + "mw": 277.37 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCCCC2)C)N", + "cid": 38325, + "name": "Compound_38325", + "mw": 275.4 + }, + { + "smiles": "CC1=CC(=CC(=C1C(=O)NCCN2CCN(CC2)C3=CC=CC=C3)C)N", + "cid": 38326, + "name": "Compound_38326", + "mw": 352.48 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)NO)[N+](=O)[O-]", + "cid": 38327, + "name": "Compound_38327", + "mw": 239.19 + }, + { + "smiles": "C[N+](C)(C)CI.[I-]", + "cid": 38328, + "name": "Compound_38328", + "mw": 326.95 + }, + { + "smiles": "CC1=CC(=[NH+]C(=C1)NCC(C2=CC=CC=C2)O)C.[Cl-]", + "cid": 38330, + "name": "Compound_38330", + "mw": 278.78 + }, + { + "smiles": "CC1=CC(=NC(=C1)NCC(C2=CC=CC=C2)O)C", + "cid": 38331, + "name": "Compound_38331", + "mw": 242.32 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC(=O)C2=O", + "cid": 38333, + "name": "Compound_38333", + "mw": 177.16 + }, + { + "smiles": "CCP1(=O)C(CC(O1)(C)C)(C)O", + "cid": 38334, + "name": "Compound_38334", + "mw": 192.19 + }, + { + "smiles": "CCN(CC)P1(=O)C(CC(O1)(C)C)(C)O", + "cid": 38335, + "name": "Compound_38335", + "mw": 235.26 + }, + { + "smiles": "CC1(CC(P(=O)(O1)C2=CC=CC=C2)(C)O)C", + "cid": 38336, + "name": "Compound_38336", + "mw": 240.24 + }, + { + "smiles": "CCOP1(=O)C(CC(O1)(C)C)(C)O", + "cid": 38337, + "name": "Compound_38337", + "mw": 208.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCN", + "cid": 38338, + "name": "Compound_38338", + "mw": 258.73 + }, + { + "smiles": "C1CN(CCN1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 38339, + "name": "Compound_38339", + "mw": 284.77 + }, + { + "smiles": "CN1CCN(CC1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 38340, + "name": "Compound_38340", + "mw": 298.79 + }, + { + "smiles": "C1CN(CC[NH2+]1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl.[Cl-]", + "cid": 38341, + "name": "Compound_38341", + "mw": 321.23 + }, + { + "smiles": "C[NH+](C)[C@H]1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 38342, + "name": "Compound_38342", + "mw": 331.84 + }, + { + "smiles": "CN(C)[C@H]1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3", + "cid": 38343, + "name": "Compound_38343", + "mw": 295.38 + }, + { + "smiles": "C[NH+](C)C1CCC2=CC=CC=C2C1OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 38344, + "name": "Compound_38344", + "mw": 331.84 + }, + { + "smiles": "CN(C)C1CCC2=CC=CC=C2C1OC(=O)C3=CC=CC=C3", + "cid": 38345, + "name": "Compound_38345", + "mw": 295.38 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5", + "cid": 38346, + "name": "Compound_38346", + "mw": 380.53 + }, + { + "smiles": "C1COP(=O)(NC1OO)N(CCCl)CCCl", + "cid": 38347, + "name": "Compound_38347", + "mw": 293.09 + }, + { + "smiles": "CCCSN1C(=O)C2=CC=CC=C2C1=O", + "cid": 38348, + "name": "Compound_38348", + "mw": 221.28 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)N=C(N2)CCl", + "cid": 38349, + "name": "Compound_38349", + "mw": 235.5 + }, + { + "smiles": "CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C", + "cid": 38350, + "name": "Compound_38350", + "mw": 321.42 + }, + { + "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O", + "cid": 38351, + "name": "Compound_38351", + "mw": 781.77 + }, + { + "smiles": "CC(C)NCC(COC1=CC=CC=C1SC)O", + "cid": 38353, + "name": "Compound_38353", + "mw": 255.38 + }, + { + "smiles": "CC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C", + "cid": 38354, + "name": "Compound_38354", + "mw": 272.35 + }, + { + "smiles": "C[NH+]1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)[O-]", + "cid": 38355, + "name": "Compound_38355", + "mw": 513.71 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", + "cid": 38356, + "name": "Compound_38356", + "mw": 417.6 + }, + { + "smiles": "CC1N(CCO1)N=O", + "cid": 38357, + "name": "Compound_38357", + "mw": 116.12 + }, + { + "smiles": "CN(COC)N=O", + "cid": 38358, + "name": "Compound_38358", + "mw": 104.11 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=C(C=C1)N", + "cid": 38359, + "name": "Compound_38359", + "mw": 249.4 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)N", + "cid": 38360, + "name": "Compound_38360", + "mw": 193.29 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)NCCC4=CC(=C(C=C4)O)O", + "cid": 38361, + "name": "Compound_38361", + "mw": 315.41 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N2CCOCC2", + "cid": 38362, + "name": "Compound_38362", + "mw": 205.26 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CC(=O)O", + "cid": 38363, + "name": "Compound_38363", + "mw": 219.28 + }, + { + "smiles": "CCCCC(CCOC(=O)C)O", + "cid": 38364, + "name": "Compound_38364", + "mw": 174.24 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC(=CC=C1)Cl.COS(=O)(=O)[O-]", + "cid": 38366, + "name": "Compound_38366", + "mw": 433.92 + }, + { + "smiles": "CC(CNC(=O)OCC1=CC=CC=C1)Br", + "cid": 38369, + "name": "Compound_38369", + "mw": 272.14 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)N)OC", + "cid": 38370, + "name": "Compound_38370", + "mw": 354.41 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC", + "cid": 38371, + "name": "Compound_38371", + "mw": 458.56 + }, + { + "smiles": "C1CCC(CC1)NC(=O)CCC2=CC=C(O2)[N+](=O)[O-]", + "cid": 38372, + "name": "Compound_38372", + "mw": 266.3 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N.Cl", + "cid": 38374, + "name": "Compound_38374", + "mw": 229.79 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)C2)N", + "cid": 38375, + "name": "Compound_38375", + "mw": 193.33 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O", + "cid": 38376, + "name": "Compound_38376", + "mw": 271.27 + }, + { + "smiles": "CC(C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2)Cl.[Cl-]", + "cid": 38377, + "name": "Compound_38377", + "mw": 310.27 + }, + { + "smiles": "CC(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)Cl", + "cid": 38378, + "name": "Compound_38378", + "mw": 273.81 + }, + { + "smiles": "C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C", + "cid": 38379, + "name": "Compound_38379", + "mw": 416.65 + }, + { + "smiles": "CCO[Si](CCSC(=O)C)(OCC)OCC", + "cid": 38381, + "name": "Compound_38381", + "mw": 266.43 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)CCCl.[I-]", + "cid": 38382, + "name": "Compound_38382", + "mw": 321.59 + }, + { + "smiles": "C1=CC=NC(=C1)C(=O)CBr", + "cid": 38384, + "name": "Compound_38384", + "mw": 200.03 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Br)C2=CC(=C(C=C2)Br)Br", + "cid": 38385, + "name": "Compound_38385", + "mw": 469.8 + }, + { + "smiles": "C1=CC(=CC=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br", + "cid": 38386, + "name": "Compound_38386", + "mw": 485.79 + }, + { + "smiles": "CC(C)OCCC(C)O", + "cid": 38387, + "name": "Compound_38387", + "mw": 132.2 + }, + { + "smiles": "C(CCl)C(OP(=O)(OC(CCCl)Cl)OC(CCCl)Cl)Cl", + "cid": 38388, + "name": "Compound_38388", + "mw": 430.91 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC=O)Cl", + "cid": 38389, + "name": "Compound_38389", + "mw": 166.61 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCBr)CCBr", + "cid": 38390, + "name": "Compound_38390", + "mw": 411.14 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCBr)CCBr", + "cid": 38391, + "name": "Compound_38391", + "mw": 455.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCBr)CCBr)N=NC2=CC=CC=C2C(=O)O", + "cid": 38392, + "name": "Compound_38392", + "mw": 469.18 + }, + { + "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2", + "cid": 38393, + "name": "Compound_38393", + "mw": 441.53 + }, + { + "smiles": "CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O", + "cid": 38394, + "name": "Compound_38394", + "mw": 485.54 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)N=NC2=CC=CC=C2C(=O)O", + "cid": 38395, + "name": "Compound_38395", + "mw": 499.57 + }, + { + "smiles": "CC(CN(CC(C)Cl)C1=CC=C(C=C1)N=NC2=CC=CC=C2)Cl", + "cid": 38396, + "name": "Compound_38396", + "mw": 350.29 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 38397, + "name": "Compound_38397", + "mw": 366.25 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCI)CCI)N=NC2=CC=CC=C2C(=O)O", + "cid": 38398, + "name": "Compound_38398", + "mw": 563.18 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCCCl)CCCCl", + "cid": 38399, + "name": "Compound_38399", + "mw": 394.3 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCCCl)CCCCl)N=NC2=CC=CC=C2C(=O)O", + "cid": 38400, + "name": "Compound_38400", + "mw": 408.33 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2C(=O)O)N(CCCl)CCCl", + "cid": 38401, + "name": "Compound_38401", + "mw": 396.27 + }, + { + "smiles": "C1=CC(=CC=C1C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", + "cid": 38402, + "name": "Compound_38402", + "mw": 313.61 + }, + { + "smiles": "C1=CC(=CC=C1CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 38403, + "name": "Compound_38403", + "mw": 277.15 + }, + { + "smiles": "CC(CN(CC(C)Br)C1=CC(=C(C=C1)N=NC2=CC=CC=C2C(=O)O)OC)Br", + "cid": 38404, + "name": "Compound_38404", + "mw": 513.23 + }, + { + "smiles": "C[C@@H]([C@](C(C)C)(C(=O)OC[C@H]1CC[NH+]2C1CCC2)O)O.[Cl-]", + "cid": 38405, + "name": "Compound_38405", + "mw": 321.84 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl", + "cid": 38407, + "name": "Compound_38407", + "mw": 296.8 + }, + { + "smiles": "C[Si]1(O[Si](O[Si]2(C3=CC=CC=C3C4=CC=CC=C4O2)O[Si](O1)(C)C)(C)C)C", + "cid": 38408, + "name": "Compound_38408", + "mw": 434.75 + }, + { + "smiles": "C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", + "cid": 38409, + "name": "Compound_38409", + "mw": 331.18 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 38410, + "name": "Compound_38410", + "mw": 429.77 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 38411, + "name": "Compound_38411", + "mw": 464.22 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1[N+](=O)[O-])Cl)Cl", + "cid": 38412, + "name": "Compound_38412", + "mw": 250.04 + }, + { + "smiles": "CC(=O)OCC(=O)CCl", + "cid": 38413, + "name": "Compound_38413", + "mw": 150.56 + }, + { + "smiles": "CN(CCO)CCO.CN(CCO)CCO.[Cl-].[Cl-].[Co+2]", + "cid": 38414, + "name": "Compound_38414", + "mw": 368.17 + }, + { + "smiles": "CCOCC=C(C)CCC=C(C)C", + "cid": 38415, + "name": "Compound_38415", + "mw": 182.31 + }, + { + "smiles": "CC1CCCCC12O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", + "cid": 38416, + "name": "Compound_38416", + "mw": 628.8 + }, + { + "smiles": "CC1CCCC2(C1)O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", + "cid": 38417, + "name": "Compound_38417", + "mw": 628.8 + }, + { + "smiles": "CC1CCC2(CC1)O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C", + "cid": 38418, + "name": "Compound_38418", + "mw": 628.8 + }, + { + "smiles": "CCCCCCCCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)CC", + "cid": 38419, + "name": "Compound_38419", + "mw": 686.93 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC=C2", + "cid": 38421, + "name": "Compound_38421", + "mw": 305.36 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br", + "cid": 38422, + "name": "Compound_38422", + "mw": 384.25 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC[NH+]=C(CS)N)OC.[Cl-]", + "cid": 38423, + "name": "Compound_38423", + "mw": 290.82 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN=C(CS)N)OC", + "cid": 38424, + "name": "Compound_38424", + "mw": 254.35 + }, + { + "smiles": "C1COCC[NH+]1CCC[NH+]=C(CS)N.[Cl-].[Cl-]", + "cid": 38425, + "name": "Compound_38425", + "mw": 290.26 + }, + { + "smiles": "C1COCCN1CCCN=C(CS)N", + "cid": 38426, + "name": "Compound_38426", + "mw": 217.34 + }, + { + "smiles": "C1CCC(C1)C[NH+]=C(CSSCC(=[NH+]CC2CCCC2)N)N.[Cl-].[Cl-]", + "cid": 38427, + "name": "Compound_38427", + "mw": 415.5 + }, + { + "smiles": "C1CCC(C1)CN=C(CSSCC(=NCC2CCCC2)N)N", + "cid": 38428, + "name": "Compound_38428", + "mw": 342.58 + }, + { + "smiles": "C1CCC(CC1)CCC[NH+]=C(CSSCC(=[NH+]CCCC2CCCCC2)N)N.[Cl-].[Cl-]", + "cid": 38429, + "name": "Compound_38429", + "mw": 499.66 + }, + { + "smiles": "C1CCC(CC1)CCCN=C(CSSCC(=NCCCC2CCCCC2)N)N", + "cid": 38430, + "name": "Compound_38430", + "mw": 426.74 + }, + { + "smiles": "C1CCCC(CC1)CC[NH+]=C(CSSCC(=[NH+]CCC2CCCCCC2)N)N.[Cl-].[Cl-]", + "cid": 38431, + "name": "Compound_38431", + "mw": 499.66 + }, + { + "smiles": "C1CCCC(CC1)CCN=C(CSSCC(=NCCC2CCCCCC2)N)N", + "cid": 38432, + "name": "Compound_38432", + "mw": 426.74 + }, + { + "smiles": "C1CCCC(CCC1)C[NH+]=C(CSSCC(=[NH+]CC2CCCCCCC2)N)N.[Cl-].[Cl-]", + "cid": 38433, + "name": "Compound_38433", + "mw": 499.66 + }, + { + "smiles": "C1CCCC(CCC1)CN=C(CSSCC(=NCC2CCCCCCC2)N)N", + "cid": 38434, + "name": "Compound_38434", + "mw": 426.74 + }, + { + "smiles": "CC(C)(C)SC1=CC=C(C=C1)CC[NH+]=C(CSSCC(=[NH+]CCC2=CC=C(C=C2)SC(C)(C)C)N)N.[Cl-].[Cl-]", + "cid": 38435, + "name": "Compound_38435", + "mw": 635.86 + }, + { + "smiles": "CC(C)(C)SC1=CC=C(C=C1)CCN=C(CSSCC(=NCCC2=CC=C(C=C2)SC(C)(C)C)N)N", + "cid": 38436, + "name": "Compound_38436", + "mw": 562.94 + }, + { + "smiles": "CCCN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC", + "cid": 38437, + "name": "Compound_38437", + "mw": 323.44 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(C=O)C(=O)C3=C(C=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5", + "cid": 38438, + "name": "Compound_38438", + "mw": 480.52 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 38439, + "name": "Compound_38439", + "mw": 356.42 + }, + { + "smiles": "C(=C[As](C=CCl)Cl)Cl", + "cid": 38440, + "name": "Compound_38440", + "mw": 233.36 + }, + { + "smiles": "CC1=CC(=NN1C2=NC3=CC=CC=C3N2)C", + "cid": 38441, + "name": "Compound_38441", + "mw": 212.26 + }, + { + "smiles": "C1=CC(=CC=C1C=[N+](CCO)[O-])[N+](=O)[O-]", + "cid": 38442, + "name": "Compound_38442", + "mw": 210.19 + }, + { + "smiles": "CC1C(=CC2=CC=CC=C2O1)[N+](=O)[O-]", + "cid": 38444, + "name": "Compound_38444", + "mw": 191.19 + }, + { + "smiles": "C1CC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C1", + "cid": 38445, + "name": "Compound_38445", + "mw": 191.19 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 38446, + "name": "Compound_38446", + "mw": 445.77 + }, + { + "smiles": "C1=CC(=CC(=C1)I)CN(CCCl)CCCl", + "cid": 38447, + "name": "Compound_38447", + "mw": 358.05 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CCCl)CCCl)I", + "cid": 38448, + "name": "Compound_38448", + "mw": 358.05 + }, + { + "smiles": "CCC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)CC", + "cid": 38449, + "name": "Compound_38449", + "mw": 251.28 + }, + { + "smiles": "CCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OC(O2)(C)C", + "cid": 38450, + "name": "Compound_38450", + "mw": 293.32 + }, + { + "smiles": "CCCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OC(O2)(C)C", + "cid": 38451, + "name": "Compound_38451", + "mw": 307.35 + }, + { + "smiles": "CCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OCO2", + "cid": 38452, + "name": "Compound_38452", + "mw": 265.26 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOC(=O)C.[Br-].[Br-]", + "cid": 38453, + "name": "Compound_38453", + "mw": 658.43 + }, + { + "smiles": "CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CC=CC=C3)C)CO", + "cid": 38455, + "name": "Compound_38455", + "mw": 324.43 + }, + { + "smiles": "C1CCC(C1)(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3Cl", + "cid": 38456, + "name": "Compound_38456", + "mw": 313.83 + }, + { + "smiles": "CC(C)C[NH2+]CC(=O)NC1(CCCC1)CC2=CC=CC=C2.[Cl-]", + "cid": 38457, + "name": "Compound_38457", + "mw": 324.9 + }, + { + "smiles": "CC(C)CNCC(=O)NC1(CCCC1)CC2=CC=CC=C2", + "cid": 38458, + "name": "Compound_38458", + "mw": 288.43 + }, + { + "smiles": "CN(C)CCCC1(C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3)O", + "cid": 38460, + "name": "Compound_38460", + "mw": 359.9 + }, + { + "smiles": "C[NH+](C)CCCC1(CCOC2=C(C1(CCC[NH+](C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 38461, + "name": "Compound_38461", + "mw": 517.97 + }, + { + "smiles": "CN(C)CCCC1(CCOC2=C(C1(CCCN(C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 38462, + "name": "Compound_38462", + "mw": 445.05 + }, + { + "smiles": "CCCC(C)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", + "cid": 38463, + "name": "Compound_38463", + "mw": 302.67 + }, + { + "smiles": "CCCC(C)(C#CCN(CCCl)CCCl)O", + "cid": 38464, + "name": "Compound_38464", + "mw": 266.21 + }, + { + "smiles": "CCCCC(C)(CC#C[NH+](CCCl)CCCl)O.[Cl-]", + "cid": 38465, + "name": "Compound_38465", + "mw": 316.7 + }, + { + "smiles": "CCCCC(C)(CC#CN(CCCl)CCCl)O", + "cid": 38466, + "name": "Compound_38466", + "mw": 280.24 + }, + { + "smiles": "CCC(C)(C#CC[NH+](CCCl)CCCl)OC.[Cl-]", + "cid": 38467, + "name": "Compound_38467", + "mw": 302.67 + }, + { + "smiles": "CCC(C)(C#CCN(CCCl)CCCl)OC", + "cid": 38468, + "name": "Compound_38468", + "mw": 266.21 + }, + { + "smiles": "CCC(CC)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", + "cid": 38469, + "name": "Compound_38469", + "mw": 302.67 + }, + { + "smiles": "CCC(CC)(C#CCN(CCCl)CCCl)O", + "cid": 38470, + "name": "Compound_38470", + "mw": 266.21 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)CC3=C(N2)C=CC4=CC=CC=C34.[Cl-]", + "cid": 38471, + "name": "Compound_38471", + "mw": 286.81 + }, + { + "smiles": "CN1CCC2=C(C1)CC3=C(N2)C=CC4=CC=CC=C34", + "cid": 38472, + "name": "Compound_38472", + "mw": 250.35 + }, + { + "smiles": "C1CCC(CC1)N2CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 38473, + "name": "Compound_38473", + "mw": 321.46 + }, + { + "smiles": "CC1=CC(=C2C(=NC=N2)C3=C1N(C(=N3)N)C)N(C)C", + "cid": 38474, + "name": "Compound_38474", + "mw": 256.31 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)N)[N+](=C2C=C1N)C.[Cl-]", + "cid": 38475, + "name": "Compound_38475", + "mw": 287.79 + }, + { + "smiles": "C([C@@H](C(=O)O)N=C(N)N)S", + "cid": 38477, + "name": "Compound_38477", + "mw": 163.2 + }, + { + "smiles": "CC1(CC(=C)C(C(=C)C1)(C)C)C", + "cid": 38478, + "name": "Compound_38478", + "mw": 164.29 + }, + { + "smiles": "CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]", + "cid": 38479, + "name": "Compound_38479", + "mw": 281.31 + }, + { + "smiles": "C1CCCC(CC1)C[NH+]=C(CSSCC(=[NH+]CC2CCCCCC2)N)N.[Cl-].[Cl-]", + "cid": 38480, + "name": "Compound_38480", + "mw": 471.61 + }, + { + "smiles": "C1CCCC(CC1)CN=C(CSSCC(=NCC2CCCCCC2)N)N", + "cid": 38481, + "name": "Compound_38481", + "mw": 398.69 + }, + { + "smiles": "CN(C)CCOC(=O)CC1CCCCC2=CC=CC=C12", + "cid": 38482, + "name": "Compound_38482", + "mw": 275.39 + }, + { + "smiles": "CN1CCCCC1COC(=O)CC2C=CC=CC3=C2CCCC3", + "cid": 38483, + "name": "Compound_38483", + "mw": 315.46 + }, + { + "smiles": "C[NH+](C)CCOC(=O)CC1=CC2=C(CCCC=C2)C=C1.[Cl-]", + "cid": 38484, + "name": "Compound_38484", + "mw": 309.84 + }, + { + "smiles": "CN(C)CCOC(=O)CC1=CC2=C(CCCC=C2)C=C1", + "cid": 38485, + "name": "Compound_38485", + "mw": 273.38 + }, + { + "smiles": "C[NH+]1CCCCC1COC(=O)CC2=CC3=C(CCCC=C3)C=C2.[Cl-]", + "cid": 38486, + "name": "Compound_38486", + "mw": 349.9 + }, + { + "smiles": "CN1CCCCC1COC(=O)CC2=CC3=C(CCCC=C3)C=C2", + "cid": 38487, + "name": "Compound_38487", + "mw": 313.44 + }, + { + "smiles": "C[NH+](C)CCOC1CCCCC2=CC=CC=C12.[Cl-]", + "cid": 38488, + "name": "Compound_38488", + "mw": 269.82 + }, + { + "smiles": "CN(C)CCOC1CCCCC2=CC=CC=C12", + "cid": 38489, + "name": "Compound_38489", + "mw": 233.35 + }, + { + "smiles": "C[NH+](C)CCOC1(CCCCC2=CC=CC=C21)C3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 38490, + "name": "Compound_38490", + "mw": 399.49 + }, + { + "smiles": "CN(C)CCOC1(CCCCC2=CC=CC=C21)C3=CC=CC=C3", + "cid": 38491, + "name": "Compound_38491", + "mw": 309.45 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3C(C(C2=C(C4=CC=CC=C14)CO)O)O", + "cid": 38492, + "name": "Compound_38492", + "mw": 306.36 + }, + { + "smiles": "C1CC(CCC1C2=CC(=CC=C2)C(F)(F)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 38493, + "name": "Compound_38493", + "mw": 443.91 + }, + { + "smiles": "C1CC(CCC1C2=CC(=CC=C2)C(F)(F)F)NCCCC(=O)C3=CC=C(C=C3)F", + "cid": 38494, + "name": "Compound_38494", + "mw": 407.45 + }, + { + "smiles": "C1CC(CCC1C2=CC=C(C=C2)C(F)(F)F)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 38495, + "name": "Compound_38495", + "mw": 443.91 + }, + { + "smiles": "C1CC(CCC1C2=CC=C(C=C2)C(F)(F)F)NCCCC(=O)C3=CC=C(C=C3)F", + "cid": 38496, + "name": "Compound_38496", + "mw": 407.45 + }, + { + "smiles": "C1=CC(=C2C=C3C=CC(=CC3=NC2=C1)N)N", + "cid": 38497, + "name": "Compound_38497", + "mw": 209.25 + }, + { + "smiles": "CC1=CC2=C(C3=CC=CC=C3N=C2C(=C1)C)N", + "cid": 38498, + "name": "Compound_38498", + "mw": 222.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC3=C(C4=CC=CC=C4N=C32)N", + "cid": 38499, + "name": "Compound_38499", + "mw": 270.33 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)N)Cl", + "cid": 38500, + "name": "Compound_38500", + "mw": 228.68 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=CC(=C3)Cl)C=C21)N", + "cid": 38501, + "name": "Compound_38501", + "mw": 228.68 + }, + { + "smiles": "C1=CC2=CC3=C(C=C(C=C3)N)N=C2C(=C1)N", + "cid": 38502, + "name": "Compound_38502", + "mw": 209.25 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=C(C=C3)F", + "cid": 38503, + "name": "Compound_38503", + "mw": 296.34 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC(=O)N2CCl", + "cid": 38504, + "name": "Compound_38504", + "mw": 218.04 + }, + { + "smiles": "CC(C)CCC(C)(CC#C[NH+](CCCl)CCCl)O.[Cl-]", + "cid": 38505, + "name": "Compound_38505", + "mw": 330.73 + }, + { + "smiles": "CC(C)CCC(C)(CC#CN(CCCl)CCCl)O", + "cid": 38506, + "name": "Compound_38506", + "mw": 294.27 + }, + { + "smiles": "CCN(CC)CCNC1=CC=CC=C1[N+](=O)[O-]", + "cid": 38507, + "name": "Compound_38507", + "mw": 237.3 + }, + { + "smiles": "COC1=C2CCCCC2=C(C=C1)NC3=NCCO3", + "cid": 38508, + "name": "Compound_38508", + "mw": 246.31 + }, + { + "smiles": "CC1=C(C2=CC(=C(C=C2N1)OC)OC)CC[NH+]3CCN(CC3)C4=CC=CC=C4.[Cl-]", + "cid": 38510, + "name": "Compound_38510", + "mw": 415.97 + }, + { + "smiles": "CN(C)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 38512, + "name": "Compound_38512", + "mw": 388.47 + }, + { + "smiles": "CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O", + "cid": 38513, + "name": "Compound_38513", + "mw": 308.42 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)C", + "cid": 38514, + "name": "Compound_38514", + "mw": 245.24 + }, + { + "smiles": "CC(C1=CC=CC=C1)OC(=O)CC(=O)C", + "cid": 38515, + "name": "Compound_38515", + "mw": 206.24 + }, + { + "smiles": "COC1=CC=C(C=C1)C2CCC(CC2)[NH2+]CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 38516, + "name": "Compound_38516", + "mw": 405.94 + }, + { + "smiles": "COC1=CC=C(C=C1)C2CCC(CC2)NCCCC(=O)C3=CC=C(C=C3)F", + "cid": 38517, + "name": "Compound_38517", + "mw": 369.48 + }, + { + "smiles": "CC1=C(C=CC2=C1N=C3C(=C(C=CC3=C2)N)C)N", + "cid": 38518, + "name": "Compound_38518", + "mw": 237.31 + }, + { + "smiles": "C=CCC(CC=C)(C(=O)NC(=O)NC1CCCCC1)C(=O)O", + "cid": 38519, + "name": "Compound_38519", + "mw": 308.38 + }, + { + "smiles": "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC5=CC=CC=C35", + "cid": 38520, + "name": "Compound_38520", + "mw": 266.34 + }, + { + "smiles": "C1CCC2(CC1)OCC(O2)CN=C(N)N", + "cid": 38521, + "name": "Compound_38521", + "mw": 213.28 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3C2=O)OC(=O)OC(C)C)C", + "cid": 38522, + "name": "Compound_38522", + "mw": 350.41 + }, + { + "smiles": "C1CCCCCCN(CCCCC1)N=O", + "cid": 38523, + "name": "Compound_38523", + "mw": 212.34 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C=CC(=C3Cl)Cl)Cl)Cl", + "cid": 38524, + "name": "Compound_38524", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(C=CC(=C3O2)Cl)Cl)Cl)Cl", + "cid": 38525, + "name": "Compound_38525", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(C=CC(=C3O2)Cl)Cl)Cl", + "cid": 38526, + "name": "Compound_38526", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl)Cl", + "cid": 38527, + "name": "Compound_38527", + "mw": 321.97 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)N)I", + "cid": 38528, + "name": "Compound_38528", + "mw": 613.92 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)NCCO)I", + "cid": 38529, + "name": "Compound_38529", + "mw": 657.97 + }, + { + "smiles": "CCOC(=O)C(CC=C)(CC=C)C(=O)NC(=O)NC1CCCCC1", + "cid": 38530, + "name": "Compound_38530", + "mw": 336.43 + }, + { + "smiles": "CN(C)C1CCC2=C(C1)C3=C(N2)C(=CC(=C3)F)F", + "cid": 38531, + "name": "Compound_38531", + "mw": 250.29 + }, + { + "smiles": "CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC", + "cid": 38532, + "name": "Compound_38532", + "mw": 310.48 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1Br.[Cl-]", + "cid": 38533, + "name": "Compound_38533", + "mw": 313.07 + }, + { + "smiles": "CC[NH+](CC1=CC=CC=C1Br)CC(C)Cl.[Cl-]", + "cid": 38534, + "name": "Compound_38534", + "mw": 327.09 + }, + { + "smiles": "CCN(CC1=CC=CC=C1Br)CC(C)Cl", + "cid": 38535, + "name": "Compound_38535", + "mw": 290.63 + }, + { + "smiles": "C1=CC=C(C(=C1)C[NH2+]CCCCl)Br.[Cl-]", + "cid": 38536, + "name": "Compound_38536", + "mw": 299.04 + }, + { + "smiles": "C1=CC=C(C(=C1)CNCCCCl)Br", + "cid": 38537, + "name": "Compound_38537", + "mw": 262.58 + }, + { + "smiles": "C[NH+](CCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38538, + "name": "Compound_38538", + "mw": 366.64 + }, + { + "smiles": "CN(CCCCl)CC1=CC=CC=C1Br", + "cid": 38539, + "name": "Compound_38539", + "mw": 276.61 + }, + { + "smiles": "CC[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", + "cid": 38540, + "name": "Compound_38540", + "mw": 327.09 + }, + { + "smiles": "CCN(CCCCl)CC1=CC=CC=C1Br", + "cid": 38541, + "name": "Compound_38541", + "mw": 290.63 + }, + { + "smiles": "CC[NH+](CCCBr)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38542, + "name": "Compound_38542", + "mw": 425.12 + }, + { + "smiles": "CCN(CCCBr)CC1=CC=CC=C1Br", + "cid": 38543, + "name": "Compound_38543", + "mw": 335.08 + }, + { + "smiles": "CC[NH+](CCCI)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38544, + "name": "Compound_38544", + "mw": 472.12 + }, + { + "smiles": "CCN(CCCI)CC1=CC=CC=C1Br", + "cid": 38545, + "name": "Compound_38545", + "mw": 382.08 + }, + { + "smiles": "CCC[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", + "cid": 38546, + "name": "Compound_38546", + "mw": 341.12 + }, + { + "smiles": "CCCN(CCCCl)CC1=CC=CC=C1Br", + "cid": 38547, + "name": "Compound_38547", + "mw": 304.66 + }, + { + "smiles": "CC(C)[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", + "cid": 38548, + "name": "Compound_38548", + "mw": 341.12 + }, + { + "smiles": "CC(C)N(CCCCl)CC1=CC=CC=C1Br", + "cid": 38549, + "name": "Compound_38549", + "mw": 304.66 + }, + { + "smiles": "C=CC[NH+](CCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38550, + "name": "Compound_38550", + "mw": 392.68 + }, + { + "smiles": "C=CCN(CCCCl)CC1=CC=CC=C1Br", + "cid": 38551, + "name": "Compound_38551", + "mw": 302.64 + }, + { + "smiles": "CC(C)(C)[NH+](CCCCl)CC1=CC=CC=C1Br.[Cl-]", + "cid": 38552, + "name": "Compound_38552", + "mw": 355.15 + }, + { + "smiles": "CC(C)(C)N(CCCCl)CC1=CC=CC=C1Br", + "cid": 38553, + "name": "Compound_38553", + "mw": 318.69 + }, + { + "smiles": "CC[NH+](CCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38554, + "name": "Compound_38554", + "mw": 394.69 + }, + { + "smiles": "CCN(CCCCCl)CC1=CC=CC=C1Br", + "cid": 38555, + "name": "Compound_38555", + "mw": 304.66 + }, + { + "smiles": "CC[NH+](CCCC(C)Cl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38556, + "name": "Compound_38556", + "mw": 408.72 + }, + { + "smiles": "CCN(CCCC(C)Cl)CC1=CC=CC=C1Br", + "cid": 38557, + "name": "Compound_38557", + "mw": 318.69 + }, + { + "smiles": "CC[NH+](CCCC(C)Br)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38558, + "name": "Compound_38558", + "mw": 453.17 + }, + { + "smiles": "CCN(CCCC(C)Br)CC1=CC=CC=C1Br", + "cid": 38559, + "name": "Compound_38559", + "mw": 363.14 + }, + { + "smiles": "CC[NH+](CCCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38560, + "name": "Compound_38560", + "mw": 408.72 + }, + { + "smiles": "CCN(CCCCCCl)CC1=CC=CC=C1Br", + "cid": 38561, + "name": "Compound_38561", + "mw": 318.69 + }, + { + "smiles": "CC[NH+](CCCCCBr)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38562, + "name": "Compound_38562", + "mw": 453.17 + }, + { + "smiles": "CCN(CCCCCBr)CC1=CC=CC=C1Br", + "cid": 38563, + "name": "Compound_38563", + "mw": 363.14 + }, + { + "smiles": "CC[NH+](CCCCCCCl)CC1=CC=CC=C1Br.C(=O)(C(=O)[O-])O", + "cid": 38564, + "name": "Compound_38564", + "mw": 422.75 + }, + { + "smiles": "CCN(CCCCCCCl)CC1=CC=CC=C1Br", + "cid": 38565, + "name": "Compound_38565", + "mw": 332.71 + }, + { + "smiles": "CC1=C(CCCC1)OC(C)(C)C", + "cid": 38566, + "name": "Compound_38566", + "mw": 168.28 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CC2=CC=NC=C2)N", + "cid": 38567, + "name": "Compound_38567", + "mw": 224.26 + }, + { + "smiles": "C1[C@@H]([C@@H](C([C@@H]1O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O", + "cid": 38570, + "name": "Compound_38570", + "mw": 424.92 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N(CCO)CCO", + "cid": 38575, + "name": "Compound_38575", + "mw": 223.27 + }, + { + "smiles": "COC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN4CCCCC4)OC)OC=C3)OC)O", + "cid": 38576, + "name": "Compound_38576", + "mw": 469.58 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3)O)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 38577, + "name": "Compound_38577", + "mw": 489.52 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3)O)OC)OC", + "cid": 38578, + "name": "Compound_38578", + "mw": 399.49 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", + "cid": 38579, + "name": "Compound_38579", + "mw": 515.56 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=CC=C4)O", + "cid": 38580, + "name": "Compound_38580", + "mw": 425.53 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", + "cid": 38581, + "name": "Compound_38581", + "mw": 529.59 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=CC=C4)O", + "cid": 38582, + "name": "Compound_38582", + "mw": 439.55 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCOCC3)C(CCC4=CC=CC=C4)O.C(=O)(C(=O)[O-])O", + "cid": 38583, + "name": "Compound_38583", + "mw": 531.56 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=CC=C4)O", + "cid": 38584, + "name": "Compound_38584", + "mw": 441.52 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 38585, + "name": "Compound_38585", + "mw": 519.55 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC", + "cid": 38586, + "name": "Compound_38586", + "mw": 429.51 + }, + { + "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC", + "cid": 38587, + "name": "Compound_38587", + "mw": 457.57 + }, + { + "smiles": "CC(C)N(CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)OC)O)OC)OC)C(C)C", + "cid": 38588, + "name": "Compound_38588", + "mw": 485.62 + }, + { + "smiles": "COC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN4CCCC4)OC)OC=C3)OC)O", + "cid": 38589, + "name": "Compound_38589", + "mw": 455.55 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)Cl)O)OC)OC", + "cid": 38590, + "name": "Compound_38590", + "mw": 433.93 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=C(C=C3)Cl)Cl)O)OC)OC", + "cid": 38592, + "name": "Compound_38592", + "mw": 468.38 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)F)O)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 38593, + "name": "Compound_38593", + "mw": 507.51 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)F)O)OC)OC", + "cid": 38594, + "name": "Compound_38594", + "mw": 417.48 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=C(C=C3)O)O)OC)OC", + "cid": 38595, + "name": "Compound_38595", + "mw": 415.49 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=C(C=C4)O)O", + "cid": 38596, + "name": "Compound_38596", + "mw": 455.55 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O", + "cid": 38597, + "name": "Compound_38597", + "mw": 547.6 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC)O", + "cid": 38598, + "name": "Compound_38598", + "mw": 457.57 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O", + "cid": 38599, + "name": "Compound_38599", + "mw": 561.63 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC)O", + "cid": 38600, + "name": "Compound_38600", + "mw": 471.59 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3OC)O)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 38601, + "name": "Compound_38601", + "mw": 519.55 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3OC)O)OC)OC", + "cid": 38602, + "name": "Compound_38602", + "mw": 429.51 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=CC=C3)OC)O)OC)OC", + "cid": 38603, + "name": "Compound_38603", + "mw": 429.51 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC=CC=C3O)O)OC)OC", + "cid": 38604, + "name": "Compound_38604", + "mw": 415.49 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(CCC3=CC(=CC=C3)O)O)OC)OC", + "cid": 38605, + "name": "Compound_38605", + "mw": 415.49 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=CC=C4O)O", + "cid": 38606, + "name": "Compound_38606", + "mw": 441.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC(=CC=C4)O)O", + "cid": 38607, + "name": "Compound_38607", + "mw": 441.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(CCC4=CC=C(C=C4)O)O", + "cid": 38608, + "name": "Compound_38608", + "mw": 441.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=CC=C4O)O", + "cid": 38609, + "name": "Compound_38609", + "mw": 457.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC(=CC=C4)O)O", + "cid": 38610, + "name": "Compound_38610", + "mw": 457.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCOCC3)C(CCC4=CC=C(C=C4)O)O", + "cid": 38611, + "name": "Compound_38611", + "mw": 457.52 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=CC=C4O)O", + "cid": 38612, + "name": "Compound_38612", + "mw": 455.55 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC(=CC=C4)O)O", + "cid": 38613, + "name": "Compound_38613", + "mw": 455.55 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC=CC=C4O)O", + "cid": 38614, + "name": "Compound_38614", + "mw": 469.58 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC(=CC=C4)O)O", + "cid": 38615, + "name": "Compound_38615", + "mw": 469.58 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC=C(C=C4)O)O", + "cid": 38616, + "name": "Compound_38616", + "mw": 469.58 + }, + { + "smiles": "CS(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O", + "cid": 38617, + "name": "Compound_38617", + "mw": 302.31 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C[NH3+])C2=CC=CC=C2.[Cl-]", + "cid": 38618, + "name": "Compound_38618", + "mw": 247.77 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CN)C2=CC=CC=C2", + "cid": 38619, + "name": "Compound_38619", + "mw": 211.31 + }, + { + "smiles": "C=CCC1=C(C(=CC=C1)CC=C)OCC2CO2", + "cid": 38620, + "name": "Compound_38620", + "mw": 230.31 + }, + { + "smiles": "CC1=C(CC(CC1)(C)C=O)C", + "cid": 38621, + "name": "Compound_38621", + "mw": 152.24 + }, + { + "smiles": "CC(CNC(=O)C(=C)C)O", + "cid": 38622, + "name": "Compound_38622", + "mw": 143.19 + }, + { + "smiles": "CC[NH+](CC)CCOC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C.[Cl-]", + "cid": 38623, + "name": "Compound_38623", + "mw": 367.83 + }, + { + "smiles": "CCN(CC)CCOC1=C2C(=C(C3=C1OC=CC3=O)O)C=C(O2)C", + "cid": 38624, + "name": "Compound_38624", + "mw": 331.37 + }, + { + "smiles": "C=CS(=O)CCCl", + "cid": 38625, + "name": 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"CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCCC2", + "cid": 38633, + "name": "Compound_38633", + "mw": 362.51 + }, + { + "smiles": "CC(C)(C)[NH2+]CCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3.[Cl-]", + "cid": 38634, + "name": "Compound_38634", + "mw": 387.96 + }, + { + "smiles": "CC(C)(C)NCCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3", + "cid": 38635, + "name": "Compound_38635", + "mw": 351.49 + }, + { + "smiles": "CN(C)CCCCCC1(C2=CC=CC=C2N(C1=O)N(C)C)C3=CC=CC=C3", + "cid": 38636, + "name": "Compound_38636", + "mw": 365.52 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=CC=CC=C3C(F)(F)F)C4=CC=CC=C4", + "cid": 38637, + "name": "Compound_38637", + "mw": 495.59 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCC[NH+]4CCCCC4)C5=CC=CC=C5.[Cl-]", + "cid": 38638, + "name": "Compound_38638", + "mw": 504.12 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N2C3=CC=CC=C3C(C2=O)(CCCCN4CCCCC4)C5=CC=CC=C5", + "cid": 38639, + "name": "Compound_38639", + "mw": 467.66 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=C(C=C3)Cl)OC)C4=CC=CC=C4", + "cid": 38640, + "name": "Compound_38640", + "mw": 492.06 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=CC(=C3)Cl)OC)C4=CC=CC=C4", + "cid": 38641, + "name": "Compound_38641", + "mw": 492.06 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C(=CC=C3)OC)OC)C4=CC=CC=C4", + "cid": 38642, + "name": "Compound_38642", + "mw": 487.64 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=CC(=C3)OC)OC)C4=CC=CC=C4", + "cid": 38643, + "name": "Compound_38643", + "mw": 487.64 + }, + { + "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2N(C1=O)N3CCCCC3)C4=CC=CC=C4.[Cl-]", + "cid": 38644, + "name": "Compound_38644", + "mw": 428.02 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N3CCCCC3)C4=CC=CC=C4", + "cid": 38645, + "name": "Compound_38645", + "mw": 391.56 + }, + { + "smiles": "CCC(COS(=O)(=O)C)NP1(=O)N(CCCO1)CCCl", + "cid": 38647, + "name": "Compound_38647", + "mw": 348.79 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)CC2=CC=CC=C2", + "cid": 38661, + "name": "Compound_38661", + "mw": 225.29 + }, + { + "smiles": "C1CC2=CC=CC=C2[N+](=NC3=CC=CC=C31)[O-]", + "cid": 38662, + "name": "Compound_38662", + "mw": 224.26 + }, + { + "smiles": "CCCC(CCC)NC(=O)CCC", + "cid": 38663, + "name": "Compound_38663", + "mw": 185.31 + }, + { + "smiles": "CCCC(CCC)[NH3+].[Cl-]", + "cid": 38664, + "name": "Compound_38664", + "mw": 151.68 + }, + { + "smiles": "CCCC(CCC)N", + "cid": 38665, + "name": "Compound_38665", + "mw": 115.22 + }, + { + "smiles": "C1=CC=[N+]2C=CC(=CC2=C1)NC3=CC(=C(C=C3)Cl)Cl.[Br-]", + "cid": 38666, + "name": "Compound_38666", + "mw": 370.08 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F", + "cid": 38668, + "name": "Compound_38668", + "mw": 348.76 + }, + { + "smiles": "COC1=CC(=C(C(=C1)OC)C2SCCS2)OC", + "cid": 38669, + "name": "Compound_38669", + "mw": 272.39 + }, + { + "smiles": "C(CN=C(N)N)CS", + "cid": 38671, + "name": "Compound_38671", + "mw": 133.22 + }, 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"CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)C4C(=O)OCCl)O.Cl", + "cid": 38681, + "name": "Compound_38681", + "mw": 439.38 + }, + { + "smiles": "CN1C(=O)CN(C1=N)C2=CC=C(C=C2)Cl", + "cid": 38683, + "name": "Compound_38683", + "mw": 223.66 + }, + { + "smiles": "CN1C(=O)CN(C1=N)C2=CC=CC=C2", + "cid": 38684, + "name": "Compound_38684", + "mw": 189.22 + }, + { + "smiles": "C[C@H]1C(C2=CC=CC(=C2CN1C)C)C3=CC=CC=C3", + "cid": 38685, + "name": "Compound_38685", + "mw": 251.37 + }, + { + "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 38687, + "name": "Compound_38687", + "mw": 327.16 + }, + { + "smiles": "CC(C)CC=C(CO)C(C)C", + "cid": 38688, + "name": "Compound_38688", + "mw": 156.27 + }, + { + "smiles": "CC(C)CC=C(COC(=O)C)C(C)C", + "cid": 38689, + "name": "Compound_38689", + "mw": 198.31 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=NCCO", + "cid": 38690, + "name": "Compound_38690", + "mw": 184.15 + }, + { + "smiles": "CC1=C(C(=O)C(=C(C1=O)COC(=O)OC2=CC=CC=C2)COC(=O)OC3=CC=CC=C3)C", + "cid": 38691, + "name": "Compound_38691", + "mw": 436.42 + }, + { + "smiles": "CC(C)OC(=O)NNC1=CC=CC=C1", + "cid": 38692, + "name": "Compound_38692", + "mw": 194.23 + }, + { + "smiles": "C1COCCN1CN(C(=O)C2=CC=CC=C2)O", + "cid": 38693, + "name": "Compound_38693", + "mw": 236.27 + }, + { + "smiles": "C1CC[NH+](CC1)CN(C(=O)C2=CC=CC=C2)O.[Cl-]", + "cid": 38694, + "name": "Compound_38694", + "mw": 270.76 + }, + { + "smiles": "C1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", + "cid": 38695, + "name": "Compound_38695", + "mw": 234.3 + }, + { + "smiles": "CC1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", + "cid": 38696, + "name": "Compound_38696", + "mw": 248.33 + }, + { + "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=CC=C2)O", + "cid": 38697, + "name": "Compound_38697", + "mw": 249.31 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N(CN2CCOCC2)O", + "cid": 38698, + "name": "Compound_38698", + "mw": 266.3 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N(CN2CCCCC2)O", + "cid": 38699, + "name": "Compound_38699", + "mw": 264.32 + }, + { + "smiles": "CC1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)OC)O", + "cid": 38700, + "name": "Compound_38700", + "mw": 278.35 + }, + { + "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)OC)O", + "cid": 38701, + "name": "Compound_38701", + "mw": 279.34 + }, + { + "smiles": "C1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)F)O", + "cid": 38702, + "name": "Compound_38702", + "mw": 252.29 + }, + { + "smiles": "CN1CCN(CC1)CN(C(=O)C2=CC=C(C=C2)F)O", + "cid": 38703, + "name": "Compound_38703", + "mw": 267.3 + }, + { + "smiles": "CCCCN(CCC(C)O)N=O", + "cid": 38704, + "name": "Compound_38704", + "mw": 174.24 + }, + { + "smiles": "C1=CC=C(C=C1)OP(=O)(C(Cl)Cl)OC2=CC=CC=C2", + "cid": 38705, + "name": "Compound_38705", + "mw": 317.11 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)N)Br", + "cid": 38706, + "name": "Compound_38706", + "mw": 230.06 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)N)Cl", + "cid": 38707, + "name": "Compound_38707", + "mw": 185.61 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NC)Br", + "cid": 38708, + "name": "Compound_38708", + "mw": 244.09 + }, + { + "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Br)C)O", + "cid": 38709, + "name": "Compound_38709", + "mw": 258.11 + }, + { + "smiles": "CCCCNC(=O)C1=C(C(=CC(=C1)Br)C)O", + "cid": 38710, + "name": "Compound_38710", + "mw": 286.17 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NCC(C)C)Br", + "cid": 38711, + "name": "Compound_38711", + "mw": 286.17 + }, + { + "smiles": "CC1=CC(=CC(=C1OCC=C)C(=O)N)Br", + "cid": 38712, + "name": "Compound_38712", + "mw": 270.13 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(C#N)C#N)Cl", + "cid": 38713, + "name": "Compound_38713", + "mw": 190.63 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=O)N2", + "cid": 38715, + "name": "Compound_38715", + "mw": 165.15 + }, + { + "smiles": "C1=CC(=CC=C1OP(=O)(OC2=CC=C(C=C2)Br)OC3=CC=C(C=C3)Br)Br", + "cid": 38716, + "name": "Compound_38716", + "mw": 562.98 + }, + { + "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)[O-].[Na+]", + "cid": 38717, + "name": "Compound_38717", + "mw": 161.09 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(=O)O)CO", + "cid": 38719, + "name": "Compound_38719", + "mw": 180.2 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 38720, + "name": "Compound_38720", + "mw": 372.94 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC", + "cid": 38721, + "name": "Compound_38721", + "mw": 336.48 + }, + { + "smiles": "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C#N", + "cid": 38722, + "name": "Compound_38722", + "mw": 230.18 + }, + { + "smiles": "C([N+](=O)[O-])([N+](=O)[O-])(Cl)I", + "cid": 38723, + "name": "Compound_38723", + "mw": 266.38 + }, + { + "smiles": "CCN(CC)CC=CC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC", + "cid": 38725, + "name": "Compound_38725", + "mw": 397.95 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+]3CCCCC3.[Cl-]", + "cid": 38726, + "name": "Compound_38726", + "mw": 353.85 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN3CCCCC3", + "cid": 38727, + "name": "Compound_38727", + "mw": 317.39 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCCO)C3=CC=CC=C3", + "cid": 38728, + "name": "Compound_38728", + "mw": 344.8 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCCO", + "cid": 38729, + "name": "Compound_38729", + "mw": 330.77 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCCO)Cl", + "cid": 38730, + "name": "Compound_38730", + "mw": 365.22 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCC(CO)O)C3=CC=CC=C3", + "cid": 38731, + "name": "Compound_38731", + "mw": 374.82 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O", + "cid": 38732, + "name": "Compound_38732", + "mw": 360.8 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)C(Cl)(Cl)Cl)C3=CC=CC=C3", + "cid": 38733, + "name": "Compound_38733", + "mw": 446.12 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)C(Cl)(Cl)Cl", + "cid": 38734, + "name": "Compound_38734", + "mw": 432.09 + }, + { + "smiles": "CC(C1C(O1)CC2(COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)O)C(C)O", + "cid": 38735, + "name": "Compound_38735", + "mw": 516.63 + }, + { + "smiles": "COC1=NSC2=CC=CC=C21", + "cid": 38736, + "name": "Compound_38736", + "mw": 165.22 + }, + { + "smiles": "C[C@@H]1CCC[C@@H]1OC(=O)C", + "cid": 38737, + "name": "Compound_38737", + "mw": 142.2 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(=O)CBr", + "cid": 38738, + "name": "Compound_38738", + "mw": 233.49 + }, + { + "smiles": "CCOC(=O)C=C(C)NC1=CC=C(C=C1)Cl", + "cid": 38739, + "name": "Compound_38739", + "mw": 239.7 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", + "cid": 38740, + "name": "Compound_38740", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN2CCCC2", + "cid": 38741, + "name": "Compound_38741", + "mw": 348.49 + }, + { + "smiles": "CC1=C(NC2=C1C=CC=C2[N+](=O)[O-])C", + "cid": 38742, + "name": "Compound_38742", + "mw": 190.2 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Cl)Cl)Br)N=C(N2)C(F)(F)F", + "cid": 38744, + "name": "Compound_38744", + "mw": 412.82 + }, + { + "smiles": "CC1(OCC(O1)C[N+](C)(C)C)CCC2OCC(O2)C[N+](C)(C)C.[I-].[I-]", + "cid": 38746, + "name": "Compound_38746", + "mw": 586.29 + }, + { + "smiles": "CC1(OCC(O1)C[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]", + "cid": 38748, + "name": "Compound_38748", + "mw": 572.27 + }, + { + "smiles": "CCOC(=O)CN1C2=CC=CC=C2C(=O)C1=O", + "cid": 38750, + "name": "Compound_38750", + "mw": 233.22 + }, + { + "smiles": "CC1=C(NC2=C1C=C(C=C2)OC)CCN(C)C", + "cid": 38752, + "name": "Compound_38752", + "mw": 232.33 + }, + { + "smiles": "CN(C)C(=O)C1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3", + "cid": 38753, + "name": "Compound_38753", + "mw": 293.32 + }, + { + "smiles": "C=CCC1(C2=CC=CC=C2C(=O)NC1=O)CC=C", + "cid": 38754, + "name": "Compound_38754", + "mw": 241.29 + }, + { + "smiles": "CCCC(CC)CC(=O)O", + "cid": 38755, + "name": "Compound_38755", + "mw": 144.21 + }, + { + "smiles": "CCC(C)CCC=O", + "cid": 38756, + "name": "Compound_38756", + "mw": 114.19 + }, + { + "smiles": "C[SnH](C)Cl", + "cid": 38757, + "name": "Compound_38757", + "mw": 185.24 + }, + { + "smiles": "CCCSP(=O)(OCC)OC1=CC=C(C=C1)C(=O)OC", + "cid": 38758, + "name": "Compound_38758", + "mw": 318.33 + }, + { + "smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C", + "cid": 38759, + "name": "Compound_38759", + "mw": 266.42 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C.[I-].[I-]", + "cid": 38760, + "name": "Compound_38760", + "mw": 526.33 + }, + { + "smiles": "CCCCCCCCCCCCCCC(=O)OCC", + "cid": 38762, + "name": "Compound_38762", + "mw": 270.46 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC=C(C#N)C#N)[N+](=O)[O-]", + "cid": 38763, + "name": "Compound_38763", + "mw": 225.21 + }, + { + "smiles": "CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N", + "cid": 38764, + "name": "Compound_38764", + "mw": 263.38 + }, + { + "smiles": "CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.[Cl-]", + "cid": 38765, + "name": "Compound_38765", + "mw": 275.78 + }, + { + "smiles": "CC(C)OC1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O", + "cid": 38767, + "name": "Compound_38767", + "mw": 298.29 + }, + { + "smiles": "CCCCN1CCC[C@@H](C1)OC(=O)NC2=C(C=CC=C2C)C", + "cid": 38768, + "name": "Compound_38768", + "mw": 304.43 + }, + { + "smiles": "CC1CCC2(CC1)SCCS2", + "cid": 38769, + "name": "Compound_38769", + "mw": 188.36 + }, + { + "smiles": "C1CSC(S1)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 38770, + "name": "Compound_38770", + "mw": 227.31 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C2SCCS2)C", + "cid": 38771, + "name": "Compound_38771", + "mw": 224.39 + }, + { + "smiles": "CC1(SCCS1)C2=CC=C(C=C2)OC", + "cid": 38772, + "name": "Compound_38772", + "mw": 226.37 + }, + { + "smiles": "CC1=CC=C(C=C1)C2(SCCS2)C", + "cid": 38773, + "name": "Compound_38773", + "mw": 210.37 + }, + { + "smiles": "CC1(SCCS1)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 38774, + "name": "Compound_38774", + "mw": 241.34 + }, + { + "smiles": "CCC1(SCCS1)C2=CC=C(C=C2)F", + "cid": 38775, + "name": "Compound_38775", + "mw": 228.36 + }, + { + "smiles": "C1C(SC(S1)C2=CC=CC=C2)CCl", + "cid": 38776, + "name": "Compound_38776", + "mw": 230.78 + }, + { + "smiles": "CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C", + "cid": 38777, + "name": "Compound_38777", + "mw": 539.06 + }, + { + "smiles": "CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C", + "cid": 38778, + "name": "Compound_38778", + "mw": 428.92 + }, + { + "smiles": "CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl", + "cid": 38779, + "name": "Compound_38779", + "mw": 373.64 + }, + { + "smiles": "CC1CC(C(=O)O1)(CC=C)C2=CC=CC=C2C(=O)OC", + "cid": 38780, + "name": "Compound_38780", + "mw": 274.32 + }, + { + "smiles": "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)NC2=CC=C(C=C2)C(=O)O", + "cid": 38781, + "name": "Compound_38781", + "mw": 346.34 + }, + { + "smiles": "COC(=O)NC1=NC=C(N1)C2=CC=C(C=C2)Br", + "cid": 38782, + "name": "Compound_38782", + "mw": 296.12 + }, + { + "smiles": "CCOC(=O)NC1=NC=C(N1)C2=CC=C(C=C2)Cl", + "cid": 38783, + "name": "Compound_38783", + "mw": 265.7 + }, + { + "smiles": "CC(C)N(CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC)C(C)C", + "cid": 38805, + "name": "Compound_38805", + "mw": 481.59 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)C[NH+](CC)CC.[Cl-]", + "cid": 38822, + "name": "Compound_38822", + "mw": 300.83 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)CN(CC)CC", + "cid": 38823, + "name": "Compound_38823", + "mw": 264.37 + }, + { + "smiles": "C[As](=[Se])(C)C", + "cid": 38825, + "name": "Compound_38825", + "mw": 198.99 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC=C1.COS(=O)(=O)[O-]", + "cid": 38826, + "name": "Compound_38826", + "mw": 399.47 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC(=C1)C.COS(=O)(=O)[O-]", + "cid": 38828, + "name": "Compound_38828", + "mw": 413.5 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC(=CC=C1)OC.COS(=O)(=O)[O-]", + "cid": 38830, + "name": "Compound_38830", + "mw": 429.5 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)C.COS(=O)(=O)[O-]", + "cid": 38832, + "name": "Compound_38832", + "mw": 413.5 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)OC.COS(=O)(=O)[O-]", + "cid": 38834, + "name": "Compound_38834", + "mw": 429.5 + }, + { + "smiles": "CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)Cl.COS(=O)(=O)[O-]", + "cid": 38836, + "name": "Compound_38836", + "mw": 433.92 + }, + { + "smiles": "C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@@H](C[C@H](C3=C)O)O)C", + "cid": 38838, + "name": "Compound_38838", + "mw": 400.65 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)OC)C", + "cid": 38839, + "name": "Compound_38839", + "mw": 240.3 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)C[NH+](CC)CC.[Cl-]", + "cid": 38840, + "name": "Compound_38840", + "mw": 314.86 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC", + "cid": 38841, + "name": "Compound_38841", + "mw": 278.4 + }, + { + "smiles": "COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CCC2=C1)OC", + "cid": 38842, + "name": "Compound_38842", + "mw": 324.38 + }, + { + "smiles": "CC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", + "cid": 38843, + "name": "Compound_38843", + "mw": 338.41 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O", + "cid": 38844, + "name": "Compound_38844", + "mw": 862.06 + }, + { + "smiles": "CN1C(C2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC)OC", + "cid": 38845, + "name": "Compound_38845", + "mw": 379.41 + }, + { + "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.COS(=O)(=O)[O-]", + "cid": 38846, + "name": "Compound_38846", + "mw": 459.48 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)OP(=O)(N3CC3)N4CC4", + "cid": 38849, + "name": "Compound_38849", + "mw": 417.36 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCCCS(=O)(=O)O", + "cid": 38851, + "name": "Compound_38851", + "mw": 348.42 + }, + { + "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O", + "cid": 38852, + "name": "Compound_38852", + "mw": 476.48 + }, + { + "smiles": "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N", + "cid": 38853, + "name": "Compound_38853", + "mw": 211.22 + }, + { + "smiles": "CC1=NN=C(C(=O)N1N)C2=CC=CC=C2", + "cid": 38854, + "name": "Compound_38854", + "mw": 202.22 + }, + { + "smiles": "CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC", + "cid": 38855, + "name": "Compound_38855", + "mw": 356.55 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 38857, + "name": "Compound_38857", + "mw": 395.33 + }, + { + "smiles": "CCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", + "cid": 38858, + "name": "Compound_38858", + "mw": 405.92 + }, + { + "smiles": "CCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", + "cid": 38859, + "name": "Compound_38859", + "mw": 369.46 + }, + { + "smiles": "CCCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", + "cid": 38860, + "name": "Compound_38860", + "mw": 419.95 + }, + { + "smiles": "CCCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", + "cid": 38861, + "name": "Compound_38861", + "mw": 383.49 + }, + { + "smiles": "CC(C)C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", + "cid": 38862, + "name": "Compound_38862", + "mw": 419.95 + }, + { + "smiles": "CC(C)CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC", + "cid": 38863, + "name": "Compound_38863", + "mw": 383.49 + }, + { + "smiles": "CCCCCC[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC.[Cl-]", + "cid": 38864, + "name": "Compound_38864", + "mw": 448.0 + }, + { + "smiles": "CCCCCCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC", + "cid": 38865, + "name": "Compound_38865", + "mw": 411.54 + }, + { + "smiles": "CCC(=CCCC(=CC=O)C)C", + "cid": 38866, + "name": "Compound_38866", + "mw": 166.26 + }, + { + "smiles": "CC=CC=CC=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O", + "cid": 38868, + "name": "Compound_38868", + "mw": 298.38 + }, + { + "smiles": "CC1(CC([NH+]1CC(COC2=CC=CC=C2)O)(C)C)C.[Cl-]", + "cid": 38869, + "name": "Compound_38869", + "mw": 299.84 + }, + { + "smiles": "CC1(CC(N1CC(COC2=CC=CC=C2)O)(C)C)C", + "cid": 38870, + "name": "Compound_38870", + "mw": 263.38 + }, + { + "smiles": "CC1=CC=CC=C1OCC(C[NH+]2C(CC2(C)C)(C)C)O.[Cl-]", + "cid": 38871, + "name": "Compound_38871", + "mw": 313.87 + }, + { + "smiles": "CC1=CC=CC=C1OCC(CN2C(CC2(C)C)(C)C)O", + "cid": 38872, + "name": "Compound_38872", + "mw": 277.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC(C[NH+]2C(CC2(C)C)(C)C)O.[Cl-]", + "cid": 38873, + "name": "Compound_38873", + "mw": 327.9 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCC(CN2C(CC2(C)C)(C)C)O", + "cid": 38874, + "name": "Compound_38874", + "mw": 291.43 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", + "cid": 38875, + "name": "Compound_38875", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", + "cid": 38876, + "name": "Compound_38876", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", + "cid": 38877, + "name": "Compound_38877", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", + "cid": 38878, + "name": "Compound_38878", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl", + "cid": 38879, + "name": "Compound_38879", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 38880, + "name": "Compound_38880", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 38881, + "name": "Compound_38881", + "mw": 326.44 + }, + { + "smiles": "CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O", + "cid": 38882, + "name": "Compound_38882", + "mw": 265.16 + }, + { + "smiles": "CCCCC(C=O)O", + "cid": 38883, + "name": "Compound_38883", + "mw": 116.16 + }, + { + "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", + "cid": 38884, + "name": "Compound_38884", + "mw": 316.43 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(O2)C=NN3CC(=O)NC3=O", + "cid": 38887, + "name": "Compound_38887", + "mw": 326.31 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC", + "cid": 38891, + "name": "Compound_38891", + "mw": 374.4 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 38892, + "name": "Compound_38892", + "mw": 389.37 + }, + { + "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)N(CCO)CCO", + "cid": 38893, + "name": "Compound_38893", + "mw": 360.37 + }, + { + "smiles": "CCCC[N+](C)(CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCC[N+](C)(CCCC)CCCC.[I-].[I-]", + "cid": 38894, + "name": "Compound_38894", + "mw": 890.73 + }, + { + "smiles": "C1C[C@H]([C@@H]1C[NH3+])S.[Cl-]", + "cid": 38896, + "name": "Compound_38896", + "mw": 153.68 + }, + { + "smiles": "COC1=CC=CC2=C1CCCC2[NH3+].[Cl-]", + "cid": 38898, + "name": "Compound_38898", + "mw": 213.71 + }, + { + "smiles": "COC1=CC=CC2=C1CCCC2N", + "cid": 38899, + "name": "Compound_38899", + "mw": 177.25 + }, + { + "smiles": "CC(C)[NH2+]C1CCCC2=C1C=CC=C2OC.[Cl-]", + "cid": 38900, + "name": "Compound_38900", + "mw": 255.79 + }, + { + "smiles": "CC(C)NC1CCCC2=C1C=CC=C2OC", + "cid": 38901, + "name": "Compound_38901", + "mw": 219.33 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl.[Cl-]", + "cid": 38902, + "name": "Compound_38902", + "mw": 418.71 + }, + { + "smiles": "CCN(CC)CCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl", + "cid": 38903, + "name": "Compound_38903", + "mw": 382.25 + }, + { + "smiles": "C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]", + "cid": 38904, + "name": "Compound_38904", + "mw": 373.27 + }, + { + "smiles": "C1=CC2C(C=C1)C3=CC=CC4=C3C2=CC=C4", + "cid": 38907, + "name": "Compound_38907", + "mw": 204.27 + }, + { + "smiles": "C1CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3", + "cid": 38908, + "name": "Compound_38908", + "mw": 230.31 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@H](CC1=O)O)CC=CCCCC(=O)O)O", + "cid": 38909, + "name": "Compound_38909", + "mw": 352.47 + }, + { + "smiles": "C(C=CC(Cl)Cl)Cl", + "cid": 38910, + "name": "Compound_38910", + "mw": 159.44 + }, + { + "smiles": "CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N", + "cid": 38911, + "name": "Compound_38911", + "mw": 268.36 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]", + "cid": 38912, + "name": "Compound_38912", + "mw": 419.48 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)Br)Cl", + "cid": 38913, + "name": "Compound_38913", + "mw": 309.59 + }, + { + "smiles": "C=CCNC(=O)OC1(C(=O)C2=CC=CC=C2C1=O)SC3=CC=CC=C3", + "cid": 38914, + "name": "Compound_38914", + "mw": 353.4 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC[NH3+].[Cl-]", + "cid": 38915, + "name": "Compound_38915", + "mw": 225.76 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)CCN", + "cid": 38916, + "name": "Compound_38916", + "mw": 189.3 + }, + { + "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)[NH3+].[Cl-]", + "cid": 38917, + "name": "Compound_38917", + "mw": 239.79 + }, + { + "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)N", + "cid": 38918, + "name": "Compound_38918", + "mw": 203.33 + }, + { + "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)[NH2+]C.[Cl-]", + "cid": 38919, + "name": "Compound_38919", + "mw": 253.82 + }, + { + "smiles": "CC(CC1=CC2=C(CCCCC2)C=C1)NC", + "cid": 38920, + "name": "Compound_38920", + "mw": 217.36 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH3+].[Cl-]", + "cid": 38921, + "name": "Compound_38921", + "mw": 253.82 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)N", + "cid": 38922, + "name": "Compound_38922", + "mw": 217.36 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH2+]C.[Cl-]", + "cid": 38923, + "name": "Compound_38923", + "mw": 267.84 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)NC", + "cid": 38924, + "name": "Compound_38924", + "mw": 231.38 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)[NH+](C)C.[Cl-]", + "cid": 38925, + "name": "Compound_38925", + "mw": 281.87 + }, + { + "smiles": "CC(C)(CC1=CC2=C(CCCCC2)C=C1)N(C)C", + "cid": 38926, + "name": "Compound_38926", + "mw": 245.41 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CC3=C2C=CC4=CC=CC=C43)C", + "cid": 38927, + "name": "Compound_38927", + "mw": 256.35 + }, + { + "smiles": "CC=C(C)CC(=O)O", + "cid": 38933, + "name": "Compound_38933", + "mw": 114.14 + }, + { + "smiles": "CC(C)C(=O)CCC(=O)O", + "cid": 38934, + "name": "Compound_38934", + "mw": 144.17 + }, + { + "smiles": "CC1=C(C(=O)CC(C1=O)(C)C)OC", + "cid": 38935, + "name": "Compound_38935", + "mw": 182.22 + }, + { + "smiles": "CNCCC=C1C2CC3CC(C2)CC1C3.Cl", + "cid": 38936, + "name": "Compound_38936", + "mw": 241.81 + }, + { + "smiles": "CNCCC=C1C2CC3CC(C2)CC1C3", + "cid": 38937, + "name": "Compound_38937", + "mw": 205.34 + }, + { + "smiles": "CN(C)CCC=C1C2CC3CC(C2)CC1C3.Cl", + "cid": 38938, + "name": "Compound_38938", + "mw": 255.83 + }, + { + "smiles": "CN(C)CCC=C1C2CC3CC(C2)CC1C3", + "cid": 38939, + "name": "Compound_38939", + "mw": 219.37 + }, + { + "smiles": "CN(C)CCCC1C2CC3CC(C2)CC1C3.Cl", + "cid": 38940, + "name": "Compound_38940", + "mw": 257.85 + }, + { + "smiles": "CN(C)CCCC1C2CC3CC(C2)CC1C3", + "cid": 38941, + "name": "Compound_38941", + "mw": 221.39 + }, + { + "smiles": "C1=C(SC(=N1)N)Cl", + "cid": 38942, + "name": "Compound_38942", + "mw": 134.59 + }, + { + "smiles": "C1C[C@H]([C@H]1C[NH3+])S.[Cl-]", + "cid": 38943, + "name": "Compound_38943", + "mw": 153.68 + }, + { + "smiles": "CC1=CC2=C3C4=C(C=CC=C4C5=CC=CC6=C5C3=C1C=C6)C=C2", + "cid": 38944, + "name": "Compound_38944", + "mw": 290.36 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C(C)N", + "cid": 38945, + "name": "Compound_38945", + "mw": 192.26 + }, + { + "smiles": "CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O", + "cid": 38946, + "name": "Compound_38946", + "mw": 315.37 + }, + { + "smiles": "CC(=O)NC1=CN=C(N=C1)C2=NC=C(N2C)[N+](=O)[O-]", + "cid": 38947, + "name": "Compound_38947", + "mw": 262.23 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=CC=C3)CCCC2", + "cid": 38948, + "name": "Compound_38948", + "mw": 255.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(O2)C(=O)Cl", + "cid": 38949, + "name": "Compound_38949", + "mw": 180.59 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(O2)C#N", + "cid": 38950, + "name": "Compound_38950", + "mw": 143.14 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)O)Cl", + "cid": 38951, + "name": "Compound_38951", + "mw": 247.08 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)N)Cl", + "cid": 38952, + "name": "Compound_38952", + "mw": 246.09 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", + "cid": 38953, + "name": "Compound_38953", + "mw": 350.39 + }, + { + "smiles": "CN(C)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", + "cid": 38954, + "name": "Compound_38954", + "mw": 260.36 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", + "cid": 38955, + "name": "Compound_38955", + "mw": 378.44 + }, + { + "smiles": "CCN(CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", + "cid": 38956, + "name": "Compound_38956", + "mw": 288.41 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2CC[NH+]4CCCC4)C=CC(=C3)F.C(=O)(C(=O)[O-])O", + "cid": 38957, + "name": "Compound_38957", + "mw": 376.43 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2CCN4CCCC4)C=CC(=C3)F", + "cid": 38958, + "name": "Compound_38958", + "mw": 286.39 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)F.C(=O)(C(=O)[O-])O", + "cid": 38959, + "name": "Compound_38959", + "mw": 364.42 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)F", + "cid": 38960, + "name": "Compound_38960", + "mw": 274.38 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 38961, + "name": "Compound_38961", + "mw": 394.9 + }, + { + "smiles": "CCN(CC)CCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl", + "cid": 38962, + "name": "Compound_38962", + "mw": 304.87 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2CC[NH+]4CCCC4)C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 38963, + "name": "Compound_38963", + "mw": 392.88 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2CCN4CCCC4)C=CC(=C3)Cl", + "cid": 38964, + "name": "Compound_38964", + "mw": 302.85 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 38965, + "name": "Compound_38965", + "mw": 380.87 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCC2)C3=C1C=CC(=C3)Cl", + "cid": 38966, + "name": "Compound_38966", + "mw": 290.84 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 38967, + "name": "Compound_38967", + "mw": 380.87 + }, + { + "smiles": "CN(C)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)Cl", + "cid": 38968, + "name": "Compound_38968", + "mw": 290.84 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", + "cid": 38969, + "name": "Compound_38969", + "mw": 406.91 + }, + { + "smiles": "C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CCN4CCCC4", + "cid": 38970, + "name": "Compound_38970", + "mw": 316.88 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)OC.C(=O)(C(=O)[O-])O", + "cid": 38971, + "name": "Compound_38971", + "mw": 404.51 + }, + { + "smiles": "CCN(CC)CCN1C2=C(CCCCC2)C3=C1C=CC(=C3)OC", + "cid": 38972, + "name": "Compound_38972", + "mw": 314.47 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=C2CCCCC3)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", + "cid": 38973, + "name": "Compound_38973", + "mw": 402.49 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=C2CCCCC3)CCN4CCCC4", + "cid": 38974, + "name": "Compound_38974", + "mw": 312.46 + }, + { + "smiles": "C1CC[NH+](C1)CCN2C3=C(C=C(C=C3)F)C4=CC=CC=C42.C(=O)(C(=O)[O-])O", + "cid": 38975, + "name": "Compound_38975", + "mw": 372.4 + }, + { + "smiles": "C1CCN(C1)CCN2C3=C(C=C(C=C3)F)C4=CC=CC=C42", + "cid": 38976, + "name": "Compound_38976", + "mw": 282.36 + }, + { + "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 38977, + "name": "Compound_38977", + "mw": 309.24 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", + "cid": 38978, + "name": "Compound_38978", + "mw": 272.78 + }, + { + "smiles": "C1CC[NH+](C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl.[Cl-]", + "cid": 38979, + "name": "Compound_38979", + "mw": 335.28 + }, + { + "smiles": "C1CCN(C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl", + "cid": 38980, + "name": "Compound_38980", + "mw": 298.82 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 38981, + "name": "Compound_38981", + "mw": 376.84 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)Cl", + "cid": 38982, + "name": "Compound_38982", + "mw": 286.81 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", + "cid": 38983, + "name": "Compound_38983", + "mw": 362.81 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31", + "cid": 38984, + "name": "Compound_38984", + "mw": 272.78 + }, + { + "smiles": "C1CC[NH+](C1)CCN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl.C(=O)(C(=O)[O-])O", + "cid": 38985, + "name": "Compound_38985", + "mw": 388.85 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", + "cid": 38986, + "name": "Compound_38986", + "mw": 376.84 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)Cl)C3=CC=CC=C31", + "cid": 38987, + "name": "Compound_38987", + "mw": 286.81 + }, + { + "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC.C(=O)(C(=O)[O-])O", + "cid": 38988, + "name": "Compound_38988", + "mw": 358.39 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC", + "cid": 38989, + "name": "Compound_38989", + "mw": 268.36 + }, + { + "smiles": "COC1=CC=CC2=C1N(C3=CC=CC=C23)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", + "cid": 38990, + "name": "Compound_38990", + "mw": 384.43 + }, + { + "smiles": "COC1=CC=CC2=C1N(C3=CC=CC=C23)CCN4CCCC4", + "cid": 38991, + "name": "Compound_38991", + "mw": 294.4 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC.C(=O)(C(=O)[O-])O", + "cid": 38992, + "name": "Compound_38992", + "mw": 372.42 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C(=CC=C3)OC", + "cid": 38993, + "name": "Compound_38993", + "mw": 282.39 + }, + { + "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.[Cl-]", + "cid": 38994, + "name": "Compound_38994", + "mw": 304.82 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", + "cid": 38995, + "name": "Compound_38995", + "mw": 268.36 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.C(=O)(C(=O)[O-])O", + "cid": 38996, + "name": "Compound_38996", + "mw": 386.45 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", + "cid": 38997, + "name": "Compound_38997", + "mw": 296.41 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=CC=CC=C3N2CC[NH+]4CCCC4.[Cl-]", + "cid": 38998, + "name": "Compound_38998", + "mw": 330.86 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=CC=CC=C3N2CCN4CCCC4", + "cid": 38999, + "name": "Compound_38999", + "mw": 294.4 + }, + { + "smiles": "C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC.C(=O)(C(=O)[O-])O", + "cid": 39000, + "name": "Compound_39000", + "mw": 372.42 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C3=C1C=C(C=C3)OC", + "cid": 39001, + "name": "Compound_39001", + "mw": 282.39 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.[Cl-]", + "cid": 39002, + "name": "Compound_39002", + "mw": 304.82 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", + "cid": 39003, + "name": "Compound_39003", + "mw": 268.36 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", + "cid": 39004, + "name": "Compound_39004", + "mw": 386.45 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", + "cid": 39005, + "name": "Compound_39005", + "mw": 296.41 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=CC=CC=C32)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O", + "cid": 39006, + "name": "Compound_39006", + "mw": 384.43 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=CC=CC=C32)CCN4CCCC4", + "cid": 39007, + "name": "Compound_39007", + "mw": 294.4 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31.C(=O)(C(=O)[O-])O", + "cid": 39008, + "name": "Compound_39008", + "mw": 372.42 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=C(C=C2)OC)C3=CC=CC=C31", + "cid": 39009, + "name": "Compound_39009", + "mw": 282.39 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C3=CC=CC=C31)C(=CC=C2)OC.C(=O)(C(=O)[O-])O", + "cid": 39010, + "name": "Compound_39010", + "mw": 372.42 + }, + { + "smiles": "CN(C)CCCN1C2=C(C3=CC=CC=C31)C(=CC=C2)OC", + "cid": 39011, + "name": "Compound_39011", + "mw": 282.39 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 39012, + "name": "Compound_39012", + "mw": 339.27 + }, + { + "smiles": "CN(C)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", + "cid": 39013, + "name": "Compound_39013", + "mw": 302.8 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 39014, + "name": "Compound_39014", + "mw": 420.89 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", + "cid": 39015, + "name": "Compound_39015", + "mw": 330.86 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C(N2CC[NH+]4CCCC4)C=C(C=C3)Cl.[Cl-]", + "cid": 39016, + "name": "Compound_39016", + "mw": 365.3 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C(N2CCN4CCCC4)C=C(C=C3)Cl", + "cid": 39017, + "name": "Compound_39017", + "mw": 328.84 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl.C(=O)(C(=O)[O-])O", + "cid": 39018, + "name": "Compound_39018", + "mw": 406.87 + }, + { + "smiles": "CN(C)CCCN1C2=C(C=CC(=C2)OC)C3=C1C=C(C=C3)Cl", + "cid": 39019, + "name": "Compound_39019", + "mw": 316.83 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=CC=CC=C23)CC[NH+](C)C)OC.[Cl-]", + "cid": 39020, + "name": "Compound_39020", + "mw": 318.85 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=CC=CC=C23)CCN(C)C)OC", + "cid": 39021, + "name": "Compound_39021", + "mw": 282.39 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C(=C(C=C3)OC)C.[Cl-]", + "cid": 39022, + "name": "Compound_39022", + "mw": 376.93 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C(=C(C=C3)OC)C", + "cid": 39023, + "name": "Compound_39023", + "mw": 340.47 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=C2C=CC(=C3)OC)CC[NH+]4CCCC4)OC.[Cl-]", + "cid": 39024, + "name": "Compound_39024", + "mw": 374.91 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=C2C=CC(=C3)OC)CCN4CCCC4)OC", + "cid": 39025, + "name": "Compound_39025", + "mw": 338.45 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=CC(=C(C=C23)OC)OC)CC[NH+](C)C)OC.[Cl-]", + "cid": 39026, + "name": "Compound_39026", + "mw": 378.9 + }, + { + "smiles": "CC1=C(C=CC2=C1N(C3=CC(=C(C=C23)OC)OC)CCN(C)C)OC", + "cid": 39027, + "name": "Compound_39027", + "mw": 342.44 + }, + { + "smiles": "CC(=O)NC1=NN(C(=N1)C2=CC=C(O2)[N+](=O)[O-])C", + "cid": 39028, + "name": "Compound_39028", + "mw": 251.2 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC(C(=O)O)[NH3+].[Cl-]", + "cid": 39029, + "name": "Compound_39029", + "mw": 269.77 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)CC(C(=O)O)N", + "cid": 39030, + "name": "Compound_39030", + "mw": 233.31 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C", + "cid": 39031, + "name": "Compound_39031", + "mw": 414.46 + }, + { + "smiles": "CC(C)CCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 39033, + "name": "Compound_39033", + "mw": 217.27 + }, + { + "smiles": "CCCCOC(=O)C(=O)C1[C@@H](C[C@@H]2C1(C[C@@H](C3C2C[C@@H](C4=CC(=O)C=CC34C)F)O)C)C", + "cid": 39034, + "name": "Compound_39034", + "mw": 446.56 + }, + { + "smiles": "CC1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)O)O)O", + "cid": 39035, + "name": "Compound_39035", + "mw": 236.18 + }, + { + "smiles": "CC1CC(=O)C2=C(C1=O)C(=C(C(=C2O)O)O)O", + "cid": 39036, + "name": "Compound_39036", + "mw": 238.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)[NH3+].[Cl-]", + "cid": 39037, + "name": "Compound_39037", + "mw": 195.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)N", + "cid": 39038, + "name": "Compound_39038", + "mw": 159.19 + }, + { + "smiles": "CCC1N(CCN1C)C", + "cid": 39039, + "name": "Compound_39039", + "mw": 128.22 + }, + { + "smiles": "CC1=C2C(=CC=C1)SC3=NN=CN23", + "cid": 39040, + "name": "Compound_39040", + "mw": 189.24 + }, + { + "smiles": "C1=CC(C=C1)Cl", + "cid": 39041, + "name": "Compound_39041", + "mw": 100.55 + }, + { + "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl", + "cid": 39042, + "name": "Compound_39042", + "mw": 361.83 + }, + { + "smiles": "CC1CC(C(=O)O1)C2=CC=CC=N2", + "cid": 39043, + "name": "Compound_39043", + "mw": 177.2 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CC(CCl)O.[Cl-]", + "cid": 39044, + "name": "Compound_39044", + "mw": 342.39 + }, + { + "smiles": "CCCCC(CC)C(=O)OC1=C(C(=O)C2=CC=CC=C21)C3=C(C=C(C=C3C)C)C", + "cid": 39046, + "name": "Compound_39046", + "mw": 390.52 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C(=O)O", + "cid": 39047, + "name": "Compound_39047", + "mw": 235.02 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OP(=O)(N3CC3)N4CC4", + "cid": 39048, + "name": "Compound_39048", + "mw": 417.36 + }, + { + "smiles": "C[C@H]1[C@@H](C2=C(C=CC(=C2)C(C)(C)C)C(=O)N1C)C3=CC=CC=C3", + "cid": 39049, + "name": "Compound_39049", + "mw": 307.44 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)C(C)(C)C)C3=CC=CC=C3", + "cid": 39050, + "name": "Compound_39050", + "mw": 293.45 + }, + { + "smiles": "CCOC(=O)N1CC2=C(C=C(C=C2)C(C)(C)C)C(C1C)C3=CC=CC=C3", + "cid": 39051, + "name": "Compound_39051", + "mw": 351.49 + }, + { + "smiles": "C[C@H]1[C@@H](C2=CC=CC=C2C(=O)N1C)C3=CC=CC=C3", + "cid": 39052, + "name": "Compound_39052", + "mw": 251.33 + }, + { + "smiles": "C[C@H]1[C@@H](C2=CC=CC(=C2C(=O)N1C)C)C3=CC=CC=C3", + "cid": 39053, + "name": "Compound_39053", + "mw": 265.36 + }, + { + "smiles": "C[C@H]1C(C2=CC=CC=C2C[NH2+]1)C3=CC=CC=C3.[Br-]", + "cid": 39054, + "name": "Compound_39054", + "mw": 304.23 + }, + { + "smiles": "C[C@H]1C(C2=CC=CC=C2CN1)C3=CC=CC=C3", + "cid": 39055, + "name": "Compound_39055", + "mw": 223.32 + }, + { + "smiles": "CCOC(=O)N1CC2=CC=CC=C2C(C1C)C3=CC=CC=C3", + "cid": 39056, + "name": "Compound_39056", + "mw": 295.38 + }, + { + "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 39057, + "name": "Compound_39057", + "mw": 308.25 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 39058, + "name": "Compound_39058", + "mw": 271.79 + }, + { + "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 39059, + "name": "Compound_39059", + "mw": 342.7 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3", + "cid": 39060, + "name": "Compound_39060", + "mw": 306.24 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)N)C3=CC=CC=C3", + "cid": 39061, + "name": "Compound_39061", + "mw": 252.36 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)NC(=O)C)C3=CC=CC=C3", + "cid": 39062, + "name": "Compound_39062", + "mw": 294.4 + }, + { + "smiles": "C[C@H]1C(C2=CC=CC=C2CN1CCC#N)C3=CC=CC=C3", + "cid": 39063, + "name": "Compound_39063", + "mw": 276.38 + }, + { + "smiles": "C[C@H]1C(C2=CC=CC=C2CN1CCC(=O)N)C3=CC=CC=C3", + "cid": 39064, + "name": "Compound_39064", + "mw": 294.4 + }, + { + "smiles": "CC1=CC(=CC=C1)OC2=CNC(=O)N=C2", + "cid": 39065, + "name": "Compound_39065", + "mw": 202.21 + }, + { + "smiles": "CCCCC1(CC1CCC)C", + "cid": 39066, + "name": "Compound_39066", + "mw": 154.3 + }, + { + "smiles": "CCCCCCCCCC1CC1(C)C(C)C", + "cid": 39067, + "name": "Compound_39067", + "mw": 224.43 + }, + { + "smiles": "CCCCCCCCCC1CC1(C)CC(C)C", + "cid": 39068, + "name": "Compound_39068", + "mw": 238.46 + }, + { + "smiles": "CCCCCC1C2C1CCCC2", + "cid": 39069, + "name": "Compound_39069", + "mw": 166.31 + }, + { + "smiles": "CCCC1=CSC=N1", + "cid": 39070, + "name": "Compound_39070", + "mw": 127.21 + }, + { + "smiles": "CCCC1=CSC(=N1)C", + "cid": 39071, + "name": "Compound_39071", + "mw": 141.24 + }, + { + "smiles": "C[NH+](C)CC1=CN2C3=CC=CC=C3CCC4=C2C1=CC=C4.[Cl-]", + "cid": 39072, + "name": "Compound_39072", + "mw": 312.84 + }, + { + "smiles": "CN(C)CC1=CN2C3=CC=CC=C3CCC4=C2C1=CC=C4", + "cid": 39073, + "name": "Compound_39073", + "mw": 276.38 + }, + { + "smiles": "CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC.Cl.Cl", + "cid": 39074, + "name": "Compound_39074", + "mw": 414.02 + }, + { + "smiles": "CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC", + "cid": 39075, + "name": "Compound_39075", + "mw": 341.1 + }, + { + "smiles": "C(C(=O)[O-])OC(C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]", + "cid": 39076, + "name": "Compound_39076", + "mw": 244.04 + }, + { + "smiles": "C(C(=O)O)OC(C(=O)O)C(=O)O", + "cid": 39077, + "name": "Compound_39077", + "mw": 178.1 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F", + "cid": 39078, + "name": "Compound_39078", + "mw": 307.21 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C(=NS1)C)C(=O)O", + "cid": 39079, + "name": "Compound_39079", + "mw": 271.34 + }, + { + "smiles": "C1C(OC(=O)C1C2=CC=CC=C2)C#N", + "cid": 39080, + "name": "Compound_39080", + "mw": 187.2 + }, + { + "smiles": "C1C(C(=O)OC1C(=O)N)C2=CC=CC=C2", + "cid": 39081, + "name": "Compound_39081", + "mw": 205.21 + }, + { + "smiles": "C1COCCN1C(=O)C2CC(C(=O)O2)C3=CC=CC=C3", + "cid": 39082, + "name": "Compound_39082", + "mw": 275.3 + }, + { + "smiles": "CCN(CC)C(=O)C1CC(C(=O)O1)C2=CC=CC=C2", + "cid": 39083, + "name": "Compound_39083", + "mw": 261.32 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)COC)C2=CC=CC=C2", + "cid": 39084, + "name": "Compound_39084", + "mw": 276.29 + }, + { + "smiles": "CC(C)CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2", + "cid": 39085, + "name": "Compound_39085", + "mw": 303.4 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)NC2CCCC2", + "cid": 39086, + "name": "Compound_39086", + "mw": 261.32 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)NN", + "cid": 39087, + "name": "Compound_39087", + "mw": 208.22 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCC2", + "cid": 39088, + "name": "Compound_39088", + "mw": 247.29 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=[NH+]2)Cl.[Cl-]", + "cid": 39089, + "name": "Compound_39089", + "mw": 298.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)Cl", 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"CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", + "cid": 39098, + "name": "Compound_39098", + "mw": 361.4 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCC1=CC=CC=[NH+]1.[Cl-]", + "cid": 39099, + "name": "Compound_39099", + "mw": 285.81 + }, + { + "smiles": "CCCCC(C)(CC)C(=O)OCC1=CC=CC=N1", + "cid": 39100, + "name": "Compound_39100", + "mw": 249.35 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", + "cid": 39101, + "name": "Compound_39101", + "mw": 367.88 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", + "cid": 39102, + "name": "Compound_39102", + "mw": 331.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=[NH+]2)O.[Cl-]", + "cid": 39103, + "name": "Compound_39103", + "mw": 279.72 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)O", + "cid": 39104, + "name": "Compound_39104", + "mw": 243.26 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC(=O)OC)CSC(=[NH2+])N.[Cl-]", + "cid": 39105, + "name": "Compound_39105", + "mw": 318.83 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"CCC1(C(=O)N(C(=O)N(C1=O)COC)C)C2=CC=CC=C2", + "cid": 39130, + "name": "Compound_39130", + "mw": 290.32 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)C(CN(C)C)O", + "cid": 39131, + "name": "Compound_39131", + "mw": 218.3 + }, + { + "smiles": "COCCOCC(=O)OCCOC", + "cid": 39132, + "name": "Compound_39132", + "mw": 192.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(NC(=O)C2=CC=CC=C2O)O", + "cid": 39133, + "name": "Compound_39133", + "mw": 271.27 + }, + { + "smiles": "CCOC(C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-])NC2=CC=C(C=C2)SC", + "cid": 39134, + "name": "Compound_39134", + "mw": 380.85 + }, + { + "smiles": "COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]", + "cid": 39135, + "name": "Compound_39135", + "mw": 215.59 + }, + { + "smiles": "CC(=O)N(CCOC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 39136, + "name": "Compound_39136", + "mw": 255.32 + }, + { + "smiles": "CC(C)(C[NH3+])C1=CC=C(C=C1)N2CCCCC2.C(CC(=O)[O-])C(=O)O", + "cid": 39137, + "name": "Compound_39137", + "mw": 350.46 + }, + { + "smiles": 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"name": "Compound_39148", + "mw": 294.32 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)CC", + "cid": 39149, + "name": "Compound_39149", + "mw": 162.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCl", + "cid": 39150, + "name": "Compound_39150", + "mw": 317.0 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)OC)C3=CC=CC=C3.[Cl-]", + "cid": 39151, + "name": "Compound_39151", + "mw": 417.89 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OC.[Cl-]", + "cid": 39153, + "name": "Compound_39153", + "mw": 447.92 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C(=CC=C2)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 39155, + "name": "Compound_39155", + "mw": 422.31 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 39157, + "name": "Compound_39157", + "mw": 422.31 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-]", + "cid": 39159, + "name": "Compound_39159", + "mw": 387.86 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br", + "cid": 39161, + "name": "Compound_39161", + "mw": 341.2 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C(N)N=C(N)[NH2+]CCCCCC[NH2+]C(=NC(=NC2=CC=CC(=C2)C(F)(F)F)N)N)C(F)(F)F.[Cl-].[Cl-]", + "cid": 39162, + "name": "Compound_39162", + "mw": 645.48 + }, + { + "smiles": "C1=CC(=CC(=C1)NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=CC(=C2)C(F)(F)F)N)N)C(F)(F)F", + "cid": 39163, + "name": "Compound_39163", + "mw": 572.56 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC3=C2OC=C3", + "cid": 39164, + "name": "Compound_39164", + "mw": 265.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)OC=C3", + "cid": 39165, + "name": "Compound_39165", + "mw": 265.32 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC(CCCN(C#N)N=O)C(=O)N", + "cid": 39166, + "name": "Compound_39166", + "mw": 289.3 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)O", + "cid": 39167, + "name": "Compound_39167", + "mw": 496.21 + }, + { + "smiles": "C(CO)N(CCO)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", + "cid": 39168, + "name": "Compound_39168", + "mw": 501.19 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 39169, + "name": "Compound_39169", + "mw": 342.44 + }, + { + "smiles": "C1CC[C@]2([C@@H]3CC4=C([C@]2(C1)CCN3CC5CC5)C=C(C=C4)O)O", + "cid": 39170, + "name": "Compound_39170", + "mw": 313.44 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C(=O)C5=CC=CC(=C54)C=C3", + "cid": 39171, + "name": "Compound_39171", + "mw": 282.3 + }, + { + "smiles": "CC1=C2C=CC(=O)OC2=CC=C1", + "cid": 39172, + "name": "Compound_39172", + "mw": 160.17 + }, + { + "smiles": "CC(C)(CC(=O)O)C1=CC=C(C=C1)Cl", + "cid": 39173, + "name": "Compound_39173", + "mw": 212.68 + }, + { + "smiles": "CC/C=C/C=C", + "cid": 39175, + "name": "Compound_39175", + "mw": 82.15 + }, + { + "smiles": "CCC(C)C1(CO1)C", + "cid": 39176, + "name": "Compound_39176", + "mw": 114.19 + }, + { + "smiles": "CCC(C)CC(C)C(=O)O", + "cid": 39177, + "name": "Compound_39177", + "mw": 144.21 + }, + { + "smiles": "C(C(Cl)(Cl)Br)(F)(F)F", + "cid": 39178, + "name": "Compound_39178", + "mw": 231.83 + }, + { + "smiles": "CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C", + "cid": 39179, + "name": "Compound_39179", + "mw": 418.62 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C", + "cid": 39180, + "name": "Compound_39180", + "mw": 362.51 + }, + { + "smiles": "C[N+](C)(C)CCC#N.[I-]", + "cid": 39181, + "name": "Compound_39181", + "mw": 240.09 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 39184, + "name": "Compound_39184", + "mw": 292.25 + }, + { + "smiles": "C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]", + "cid": 39185, + "name": "Compound_39185", + "mw": 292.25 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", + "cid": 39186, + "name": "Compound_39186", + "mw": 414.53 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C", + "cid": 39187, + "name": "Compound_39187", + "mw": 302.49 + }, + { + "smiles": "C1CC[C@]2([C@@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O", + "cid": 39188, + "name": "Compound_39188", + "mw": 327.47 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 39189, + "name": "Compound_39189", + "mw": 344.88 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OC(C)CN(CC)CC", + "cid": 39190, + "name": "Compound_39190", + "mw": 308.42 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 39191, + "name": "Compound_39191", + "mw": 358.91 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OC(C)CN(CC)CC", + "cid": 39192, + "name": "Compound_39192", + "mw": 322.45 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 39193, + "name": "Compound_39193", + "mw": 372.94 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", + "cid": 39194, + "name": "Compound_39194", + "mw": 336.48 + }, 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320.43 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCC2.[Cl-]", + "cid": 39203, + "name": "Compound_39203", + "mw": 370.92 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCC2", + "cid": 39204, + "name": "Compound_39204", + "mw": 334.46 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", + "cid": 39205, + "name": "Compound_39205", + "mw": 356.89 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", + "cid": 39206, + "name": "Compound_39206", + "mw": 320.43 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", + "cid": 39207, + "name": "Compound_39207", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", + "cid": 39208, + "name": "Compound_39208", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", + "cid": 39209, + "name": "Compound_39209", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN2CCCCC2", + "cid": 39210, + "name": "Compound_39210", + "mw": 362.51 + }, + { + "smiles": "C1=CC(=C(C=C1O)C=O)[N+](=O)[O-]", + "cid": 39211, + "name": "Compound_39211", + "mw": 167.12 + }, + { + "smiles": "CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O", + "cid": 39212, + "name": "Compound_39212", + "mw": 491.46 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C=CCBr", + "cid": 39213, + "name": "Compound_39213", + "mw": 241.08 + }, + { + "smiles": "CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O", + "cid": 39214, + "name": "Compound_39214", + "mw": 272.7 + }, + { + "smiles": "CN1CC2CCCC(C1)C2(C3=CC(=CC=C3)OC)OC", + "cid": 39215, + "name": "Compound_39215", + "mw": 275.39 + }, + { + "smiles": "CNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 39216, + "name": "Compound_39216", + "mw": 218.21 + }, + { + "smiles": "CC1=CC(=CC=C1)NC(C)(C)C", + "cid": 39217, + "name": "Compound_39217", + "mw": 163.26 + }, + { + "smiles": "CCC1=CC(=CC=C1)CC2=CC=CC=C2", + "cid": 39218, + "name": "Compound_39218", + "mw": 196.29 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 39219, + "name": "Compound_39219", + "mw": 344.88 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", + "cid": 39220, + "name": "Compound_39220", + "mw": 308.42 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 39221, + "name": "Compound_39221", + "mw": 358.91 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OC(C)CN(CC)CC", + "cid": 39222, + "name": "Compound_39222", + "mw": 322.45 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C", + "cid": 39223, + "name": "Compound_39223", + "mw": 313.75 + }, + { + "smiles": "CCCCN(CCCl)CCCl", + "cid": 39224, + "name": "Compound_39224", + "mw": 198.14 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O", + "cid": 39226, + "name": "Compound_39226", + "mw": 490.52 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])ON=C2C(=O)O", + "cid": 39228, + "name": "Compound_39228", + "mw": 208.13 + }, 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"CC(C[NH+](C)C)C(C1=CC=C(C=C1)OCC[NH+](C)C)(C2=CC=C(C=C2)OCC[NH+](C)C)O.[Cl-].[Cl-].[Cl-]", + "cid": 39247, + "name": "Compound_39247", + "mw": 553.02 + }, + { + "smiles": "CC(CN(C)C)C(C1=CC=C(C=C1)OCCN(C)C)(C2=CC=C(C=C2)OCCN(C)C)O", + "cid": 39248, + "name": "Compound_39248", + "mw": 443.63 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)O.[Cl-]", + "cid": 39249, + "name": "Compound_39249", + "mw": 404.76 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)O", + "cid": 39250, + "name": "Compound_39250", + "mw": 368.3 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)OC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 39251, + "name": "Compound_39251", + "mw": 523.89 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)OC(=O)NC3=CC=CC=C3", + "cid": 39252, + "name": "Compound_39252", + "mw": 487.43 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 39253, + "name": "Compound_39253", + "mw": 429.77 + }, + { + "smiles": "CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O", + "cid": 39254, + "name": "Compound_39254", + "mw": 412.43 + }, + { + "smiles": "C[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 39255, + "name": "Compound_39255", + "mw": 332.83 + }, + { + "smiles": "CNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", + "cid": 39256, + "name": "Compound_39256", + "mw": 296.37 + }, + { + "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 39257, + "name": "Compound_39257", + "mw": 346.86 + }, + { + "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", + "cid": 39258, + "name": "Compound_39258", + "mw": 310.4 + }, + { + "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 39259, + "name": "Compound_39259", + "mw": 346.86 + }, + { + "smiles": "CNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", + "cid": 39260, + "name": "Compound_39260", + "mw": 310.4 + }, + { + "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC.[Cl-]", + "cid": 39261, + "name": "Compound_39261", + "mw": 360.89 + }, + { + "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OC", + "cid": 39262, + "name": "Compound_39262", + "mw": 324.42 + }, + { + "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CC[NH2+]C)C3=CC=CC=C3.[Cl-]", + "cid": 39263, + "name": "Compound_39263", + "mw": 346.86 + }, + { + "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCNC)C3=CC=CC=C3", + "cid": 39264, + "name": "Compound_39264", + "mw": 310.4 + }, + { + "smiles": "CC[NH2+]CCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 39265, + "name": "Compound_39265", + "mw": 360.89 + }, + { + "smiles": "CCNCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", + "cid": 39266, + "name": "Compound_39266", + "mw": 324.42 + }, + { + "smiles": "CC[NH2+]CCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC.[Cl-]", + "cid": 39267, + "name": "Compound_39267", + "mw": 374.91 + }, + { + "smiles": "CCNCCCN1C2=CC=CC=C2C(C1=O)(C3=CC=CC=C3)OCC", + "cid": 39268, + "name": 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39326, + "name": "Compound_39326", + "mw": 317.65 + }, + { + "smiles": "CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", + "cid": 39327, + "name": "Compound_39327", + "mw": 361.7 + }, + { + "smiles": "CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Cl-]", + "cid": 39328, + "name": "Compound_39328", + "mw": 323.86 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2.Cl.Cl", + "cid": 39329, + "name": "Compound_39329", + "mw": 359.34 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2", + "cid": 39330, + "name": "Compound_39330", + "mw": 286.42 + }, + { + "smiles": "C[NH+](CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2.[Cl-]", + "cid": 39331, + "name": "Compound_39331", + "mw": 343.9 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2", + "cid": 39332, + "name": "Compound_39332", + "mw": 307.44 + }, + { + "smiles": "CC(C)[NH+](CC1=CC=CC=C1)CC(=O)C2=CC3=C(CCCCC3)C=C2.[Cl-]", + "cid": 39333, + "name": "Compound_39333", + "mw": 371.95 + }, + { + "smiles": 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"smiles": "CC(C)[NH2+]CC(C1=CC2=C(CCCCC2)C=C1)O.[Cl-]", + "cid": 39343, + "name": "Compound_39343", + "mw": 283.84 + }, + { + "smiles": "CC(C)NCC(C1=CC2=C(CCCCC2)C=C1)O", + "cid": 39344, + "name": "Compound_39344", + "mw": 247.38 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CC(C2=CC3=C(CCCCC3)C=C2)O.[Cl-]", + "cid": 39345, + "name": "Compound_39345", + "mw": 323.91 + }, + { + "smiles": "C1CCC(CC1)NCC(C2=CC3=C(CCCCC3)C=C2)O", + "cid": 39346, + "name": "Compound_39346", + "mw": 287.45 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C[NH2+]CC3=CC=CC=C3)O.[Cl-]", + "cid": 39347, + "name": "Compound_39347", + "mw": 331.89 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(CNCC3=CC=CC=C3)O", + "cid": 39348, + "name": "Compound_39348", + "mw": 295.43 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C[NH2+]CCC[NH+]3CCOCC3)O.O.[Cl-].[Cl-]", + "cid": 39349, + "name": "Compound_39349", + "mw": 423.43 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(CNCCCN3CCOCC3)O", + "cid": 39350, + "name": "Compound_39350", + 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"cid": 39379, + "name": "Compound_39379", + "mw": 506.13 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 39380, + "name": "Compound_39380", + "mw": 469.67 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)NC4=CC=CC=C4)CCC5=C3C=CC(=C5)OC", + "cid": 39381, + "name": "Compound_39381", + "mw": 405.54 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)N", + "cid": 39382, + "name": "Compound_39382", + "mw": 226.3 + }, + { + "smiles": "CC1CCCC12CSCCO2", + "cid": 39383, + "name": "Compound_39383", + "mw": 172.29 + }, + { + "smiles": "CC1CCC2(C1)CSCCO2", + "cid": 39384, + "name": "Compound_39384", + "mw": 172.29 + }, + { + "smiles": "CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl", + "cid": 39385, + "name": "Compound_39385", + "mw": 293.75 + }, + { + "smiles": "CC#CC=CC=CC(C)O", + "cid": 39386, + "name": "Compound_39386", + "mw": 136.19 + }, + { + "smiles": "C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-].[O-]S(=O)(=O)[O-].[Mg+2]", + "cid": 39387, 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242.32 + }, + { + "smiles": "C(=C(C(=O)O)Cl)(C(=O)O)Cl", + "cid": 39398, + "name": "Compound_39398", + "mw": 184.96 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O.Cl.Cl", + "cid": 39399, + "name": "Compound_39399", + "mw": 399.39 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O", + "cid": 39400, + "name": "Compound_39400", + "mw": 326.47 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC(=O)NCCO)Cl", + "cid": 39401, + "name": "Compound_39401", + "mw": 225.67 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C=CC(=O)NCCO", + "cid": 39402, + "name": "Compound_39402", + "mw": 225.67 + }, + { + "smiles": "COC1=CC=CC=C1C=CC(=O)NCCO", + "cid": 39403, + "name": "Compound_39403", + "mw": 221.26 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NCCO", + "cid": 39404, + "name": "Compound_39404", + "mw": 236.23 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)C=CC(=O)NCCO", + "cid": 39405, + "name": "Compound_39405", + "mw": 270.13 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)F", + "cid": 39407, + "name": "Compound_39407", + "mw": 209.22 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)NCCO)C#N", + "cid": 39409, + "name": "Compound_39409", + "mw": 216.24 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)NCCO", + "cid": 39410, + "name": "Compound_39410", + "mw": 260.12 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC(=O)NCCO)Cl)Cl", + "cid": 39411, + "name": "Compound_39411", + "mw": 260.12 + }, + { + "smiles": "C1=CC(=CC=C1C=CC(=O)NCCCO)Cl", + "cid": 39413, + "name": "Compound_39413", + "mw": 239.7 + }, + { + "smiles": "CN(CCO)C(=O)C=CC1=CC(=CC=C1)Cl", + "cid": 39414, + "name": "Compound_39414", + "mw": 239.7 + }, + { + "smiles": "C1CCC(CC1)N(CCO)C(=O)C=CC2=CC(=CC=C2)Cl", + "cid": 39416, + "name": "Compound_39416", + "mw": 307.82 + }, + { + "smiles": "CCOC(=O)OCCNC(=O)C=CC1=CC=CC=C1", + "cid": 39419, + "name": "Compound_39419", + "mw": 263.29 + }, + { + "smiles": "CCC#CC=CC=CCO", + "cid": 39420, + "name": "Compound_39420", + "mw": 136.19 + }, + { + "smiles": "CC1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)CCCC(C)C", + "cid": 39421, + "name": "Compound_39421", + "mw": 402.71 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl.CS(=O)(=O)[O-]", + "cid": 39422, + "name": "Compound_39422", + "mw": 468.04 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl", + "cid": 39423, + "name": "Compound_39423", + "mw": 371.94 + }, + { + "smiles": "CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3.COS(=O)(=O)[O-]", + "cid": 39424, + "name": "Compound_39424", + "mw": 360.44 + }, + { + "smiles": "CCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 39426, + "name": "Compound_39426", + "mw": 260.29 + }, + { + "smiles": "CCCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 39427, + "name": "Compound_39427", + "mw": 274.32 + }, + { + "smiles": "CN=C(N)NC(=O)N", + "cid": 39428, + "name": "Compound_39428", + "mw": 116.12 + }, + { + "smiles": "CC=CC(=O)OCC(=C)Cl", + "cid": 39429, + "name": "Compound_39429", + "mw": 160.6 + }, + { + "smiles": "CCCCCCCCCNC(=O)C", + "cid": 39431, + "name": "Compound_39431", + "mw": 185.31 + }, + { + "smiles": "CCCCCC(=O)N1CC1", + "cid": 39432, + "name": "Compound_39432", + "mw": 141.21 + }, + { + "smiles": "C=CC1CCC(C(C1)Cl)Cl", + "cid": 39433, + "name": "Compound_39433", + "mw": 179.09 + }, + { + "smiles": "C=COC(=O)CC1CCCC1", + "cid": 39434, + "name": "Compound_39434", + "mw": 154.21 + }, + { + "smiles": "CCCCC1C(=O)CC(=O)C1=O", + "cid": 39435, + "name": "Compound_39435", + "mw": 168.19 + }, + { + "smiles": "CC1=CC=CC=C1CN=C(N)N", + "cid": 39436, + "name": "Compound_39436", + "mw": 163.22 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C(N)N)I", + "cid": 39437, + "name": "Compound_39437", + "mw": 275.09 + }, + { + "smiles": "C1=CC=C(C=C1)CNN=C(N)N", + "cid": 39438, + "name": "Compound_39438", + "mw": 164.21 + }, + { + "smiles": "C1=CC(=CC=C1CN=C(N)N)Br", + "cid": 39439, + "name": "Compound_39439", + "mw": 228.09 + }, + { + "smiles": "C1=CC(=CC=C1CN=C(N)N)Cl", + "cid": 39440, + "name": 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"C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C=C(C4=C3C=C(C=C4N)S(=O)(=O)O)O)S(=O)(=O)O)Cl)Cl)N=NC5=C(C=C(C6=C5C=C(C=C6N)S(=O)(=O)O)O)S(=O)(=O)O", + "cid": 39483, + "name": "Compound_39483", + "mw": 913.73 + }, + { + "smiles": "C=CC(=O)OCCOC1=CC=CC=C1", + "cid": 39485, + "name": "Compound_39485", + "mw": 192.21 + }, + { + "smiles": "CCCCCCCCCCCC(=O)N1CC1", + "cid": 39486, + "name": "Compound_39486", + "mw": 225.38 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-]", + "cid": 39489, + "name": "Compound_39489", + "mw": 209.68 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(O2)C=CN=C3", + "cid": 39490, + "name": "Compound_39490", + "mw": 173.22 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCO)N", + "cid": 39491, + "name": "Compound_39491", + "mw": 152.2 + }, + { + "smiles": "COC1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O", + "cid": 39492, + "name": "Compound_39492", + "mw": 246.22 + }, + { + "smiles": "CC1=[N+](ON=C1[N+](=O)[O-])[O-]", + "cid": 39493, + "name": "Compound_39493", + "mw": 145.07 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]CCN2CON=C2C3=CC=CC=C3.[Cl-]", + "cid": 39494, + "name": "Compound_39494", + "mw": 345.87 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCN2CON=C2C3=CC=CC=C3", + "cid": 39495, + "name": "Compound_39495", + "mw": 309.41 + }, + { + "smiles": "COC1=C(C(=C2CC(CCCC2=C1)N)O)OC", + "cid": 39496, + "name": "Compound_39496", + "mw": 237.3 + }, + { + "smiles": "C1=CC(=CC=C1C#N)S(=O)(=O)Cl", + "cid": 39497, + "name": "Compound_39497", + "mw": 201.63 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)N[N+](=O)[O-]", + "cid": 39498, + "name": "Compound_39498", + "mw": 196.25 + }, + { + "smiles": "CCCCCCC(C)C(C)(C)CC", + "cid": 39499, + "name": "Compound_39499", + "mw": 184.37 + }, + { + "smiles": "CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4.Cl", + "cid": 39502, + "name": "Compound_39502", + "mw": 585.27 + }, + { + "smiles": "CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4", + "cid": 39503, + "name": "Compound_39503", + "mw": 548.81 + }, + 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"mw": 409.68 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC", + "cid": 39512, + "name": "Compound_39512", + "mw": 416.6 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC", + "cid": 39513, + "name": "Compound_39513", + "mw": 444.66 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)C3=CC=CC=C3OC)OC)C", + "cid": 39514, + "name": "Compound_39514", + "mw": 340.38 + }, + { + "smiles": "CCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1O)C)C)O", + "cid": 39515, + "name": "Compound_39515", + "mw": 332.44 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)[NH3+])OC)C.[Cl-]", + "cid": 39517, + "name": "Compound_39517", + "mw": 257.72 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)N)OC)C", + "cid": 39518, + "name": "Compound_39518", + "mw": 221.26 + }, + { + "smiles": "C(CC[NH2+]CCC[NH3+])C[NH3+].C(CC[NH2+]CCC[NH3+])C[NH3+].OP(=O)([O-])[O-].OP(=O)([O-])[O-].OP(=O)([O-])[O-]", + "cid": 39519, + "name": "Compound_39519", + "mw": 584.48 + }, + { + "smiles": "C1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[N+](=O)([O-])[O-]", + "cid": 39520, + "name": "Compound_39520", + "mw": 253.26 + }, + { + "smiles": "CC(=NC1=CC=C(C=C1)NC(=O)COC)N(C)C", + "cid": 39521, + "name": "Compound_39521", + "mw": 249.31 + }, + { + "smiles": "CC(C)CCC1=CN=C(C=C1)C(=O)O", + "cid": 39522, + "name": "Compound_39522", + "mw": 193.25 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)NC)I", + "cid": 39523, + "name": "Compound_39523", + "mw": 684.99 + }, + { + "smiles": "CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 39524, + "name": "Compound_39524", + "mw": 234.29 + }, + { + "smiles": "C1CC2CN(CCN2C1)CCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.Cl.Cl", + "cid": 39525, + "name": "Compound_39525", + "mw": 486.9 + }, + { + "smiles": "C1CC2CN(CCN2C1)CCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl", + "cid": 39526, + "name": "Compound_39526", + "mw": 413.97 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Cd+2]", + "cid": 39527, + "name": "Compound_39527", + "mw": 301.53 + }, + { + "smiles": "C1CC(C(=O)NC1)N2C(=O)C3=CC=CC=C3S2(=O)=O", + "cid": 39528, + "name": "Compound_39528", + "mw": 280.31 + }, + { + "smiles": "CC(C)[NH2+][C@H]1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 39529, + "name": "Compound_39529", + "mw": 290.23 + }, + { + "smiles": "CC(C)N[C@H]1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 39530, + "name": "Compound_39530", + "mw": 253.77 + }, + { + "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=[NH+]3.[Cl-]", + "cid": 39531, + "name": "Compound_39531", + "mw": 369.85 + }, + { + "smiles": "COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3", + "cid": 39532, + "name": "Compound_39532", + "mw": 333.39 + }, + { + "smiles": "CCOC=CC#CC(C)(C)O", + "cid": 39533, + "name": "Compound_39533", + "mw": 154.21 + }, + { + "smiles": "CC1(C(=CC=COC)OC(O1)(C)C)C", + "cid": 39534, + "name": "Compound_39534", + "mw": 198.26 + }, + { + "smiles": "C1COCCN1CCNC(=O)COC2=CC=CC=C2", + "cid": 39535, + "name": "Compound_39535", + "mw": 264.32 + }, + { + "smiles": "CCC(=O)C1=CC(=C2C(=C(OC2=C1O)C)C)O", + "cid": 39536, + "name": "Compound_39536", + "mw": 234.25 + }, + { + "smiles": "CC1=C(NC=C1)C.CC1=CC(=CN1)C", + "cid": 39537, + "name": "Compound_39537", + "mw": 190.29 + }, + { + "smiles": "CC1=C(NC=C1)C", + "cid": 39538, + "name": "Compound_39538", + "mw": 95.14 + }, + { + "smiles": "CC1=CC(=CN1)C", + "cid": 39539, + "name": "Compound_39539", + "mw": 95.14 + }, + { + "smiles": "CC1=CC2CCC(C2)C1=C", + "cid": 39540, + "name": "Compound_39540", + "mw": 134.22 + }, + { + "smiles": "C=C1CC2CCC(C2)C1=C", + "cid": 39541, + "name": "Compound_39541", + "mw": 134.22 + }, + { + "smiles": "CCCCCC(C)(CCCCC)C#N", + "cid": 39542, + "name": "Compound_39542", + "mw": 195.35 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)N2CCOC3=CC=CC=C32.[Cl-]", + "cid": 39543, + "name": "Compound_39543", + "mw": 296.8 + }, + { + "smiles": "C1CCN(CC1)CC(=O)N2CCOC3=CC=CC=C32", + "cid": 39544, + "name": "Compound_39544", + "mw": 260.34 + }, + { + "smiles": "CCN(CC)CC#CCC1(C(C2CCC1(C2)C)(C)C)O", + "cid": 39545, + "name": "Compound_39545", + "mw": 277.45 + }, + { + "smiles": "CC1(C2CCC(C2)(C1(CC#CCN3CCCCC3)O)C)C", + "cid": 39546, + "name": "Compound_39546", + "mw": 289.46 + }, + { + "smiles": "CCN(CC)CC#CCC1(CC2CCC1(C2(C)C)C)O", + "cid": 39547, + "name": "Compound_39547", + "mw": 277.45 + }, + { + "smiles": "CC1(C2CCC1(C(C2)(CC#CCN3CCCCC3)O)C)C", + "cid": 39548, + "name": "Compound_39548", + "mw": 289.46 + }, + { + "smiles": "CC1(C2CCC1(C(C2)(CC#CCN3CCCC3)O)C)C", + "cid": 39549, + "name": "Compound_39549", + "mw": 275.44 + }, + { + "smiles": "CCN(CC)CC#CCN1C(=O)C2CCC(C1=O)(C2(C)C)C", + "cid": 39550, + "name": "Compound_39550", + "mw": 304.43 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CC#CCN3CCCC3)C)C", + "cid": 39551, + "name": "Compound_39551", + "mw": 302.42 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CC#CCN3CCCCC3)C)C", + "cid": 39552, + "name": "Compound_39552", + "mw": 316.45 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC#CCN3CCCC3)C)C", + "cid": 39553, + "name": "Compound_39553", + "mw": 274.45 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CC#CCN3CCCCC3)C)C", + "cid": 39554, + "name": "Compound_39554", + "mw": 288.48 + }, + { + "smiles": "CCC(=CC(=O)C(C)C)CC", + "cid": 39555, + "name": "Compound_39555", + "mw": 154.25 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 39556, + "name": "Compound_39556", + "mw": 272.26 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC2=C(C=C1)N(C(=N2)C3=CSC=N3)N", + "cid": 39557, + "name": "Compound_39557", + "mw": 317.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CCl)C=CC5=CC=CC(=C54)C=C3", + "cid": 39558, + "name": "Compound_39558", + "mw": 300.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2CBr)C=CC5=CC=CC(=C54)C=C3", + "cid": 39559, + "name": "Compound_39559", + "mw": 345.24 + }, + { + "smiles": "CCOC(C1=CC=C(C=C1)C)C(=NO)N", + "cid": 39560, + "name": "Compound_39560", + "mw": 208.26 + }, + { + "smiles": "CCOC(C1=CC=C(C=C1)Cl)C(=NO)N", + "cid": 39561, + "name": "Compound_39561", + "mw": 228.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O", + "cid": 39562, + "name": "Compound_39562", + "mw": 321.16 + }, + { + "smiles": "CC(=C)C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N2C3C(C2=O)N=C(S3)CC4=CC=CC=C4", + "cid": 39563, + "name": "Compound_39563", + "mw": 451.5 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4.[Cl-]", + "cid": 39564, + "name": "Compound_39564", + "mw": 388.83 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4", + "cid": 39565, + "name": "Compound_39565", + "mw": 352.37 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4.[Cl-]", + "cid": 39566, + "name": "Compound_39566", + "mw": 388.83 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4", + "cid": 39567, + "name": "Compound_39567", + "mw": 352.37 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4.[Cl-]", + "cid": 39568, + "name": "Compound_39568", + "mw": 405.28 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4", + "cid": 39569, + "name": "Compound_39569", + "mw": 368.82 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4.[Cl-]", + "cid": 39570, + "name": "Compound_39570", + "mw": 405.28 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4", + "cid": 39571, + "name": "Compound_39571", + "mw": 368.82 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4.[Cl-]", + "cid": 39572, + "name": "Compound_39572", + "mw": 449.73 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4", + "cid": 39573, + "name": "Compound_39573", + "mw": 413.27 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Br)OCO4.[Cl-]", + "cid": 39574, + "name": "Compound_39574", + "mw": 449.73 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Br)OCO4", + "cid": 39575, + "name": "Compound_39575", + "mw": 413.27 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4.[Cl-]", + "cid": 39576, + "name": "Compound_39576", + "mw": 370.84 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4", + "cid": 39577, + "name": "Compound_39577", + "mw": 334.38 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(C[NH+](CC3)C)C4=CC5=C(C=C42)OCO5.[Cl-]", + "cid": 39578, + "name": "Compound_39578", + "mw": 384.86 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(CN(CC3)C)C4=CC5=C(C=C42)OCO5", + "cid": 39579, + "name": "Compound_39579", + "mw": 348.4 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)OC)OCO4.[Cl-]", + "cid": 39580, + "name": "Compound_39580", + "mw": 400.86 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)OC)OCO4", + "cid": 39581, + "name": "Compound_39581", + "mw": 364.4 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4.[Cl-]", + "cid": 39582, + "name": "Compound_39582", + "mw": 376.87 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4", + "cid": 39583, + "name": "Compound_39583", + "mw": 340.4 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)CC5CCCC5)OCO4.[Cl-]", + "cid": 39584, + "name": "Compound_39584", + "mw": 376.88 + }, + { + "smiles": "CN1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)CC5CCCC5)OCO4", + "cid": 39585, + "name": "Compound_39585", + "mw": 340.42 + }, + { + "smiles": "COCCN(CCCl)CC1=CC=CC=C1", + "cid": 39586, + "name": "Compound_39586", + "mw": 227.74 + }, + { + "smiles": "CCN(CC)C(=O)N(CC)N=O", + "cid": 39587, + "name": "Compound_39587", + "mw": 173.22 + }, + { + "smiles": "CCN(C(=O)N(C)C)N=O", + "cid": 39588, + "name": "Compound_39588", + "mw": 145.16 + }, + { + "smiles": "CCN(CC)C(=O)N(C)N=O", + "cid": 39589, + "name": "Compound_39589", + "mw": 159.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C)CCCCCBr.[Br-]", + "cid": 39590, + "name": "Compound_39590", + "mw": 422.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C)CCCCCBr", + "cid": 39591, + "name": "Compound_39591", + "mw": 341.29 + }, + { + "smiles": "CC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 39592, + "name": "Compound_39592", + "mw": 256.78 + }, + { + "smiles": "CCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 39593, + "name": "Compound_39593", + "mw": 220.32 + }, + { + "smiles": "CCC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 39594, + "name": "Compound_39594", + "mw": 270.8 + }, + { + "smiles": "CCCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 39595, + "name": "Compound_39595", + "mw": 234.34 + }, + { + "smiles": "CC1C2=C(CC3N1CCN(C3)CCC(=O)C)C4=CC=CC=C4N2", + "cid": 39596, + "name": "Compound_39596", + "mw": 311.43 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCOCC2)C3=CC=CC=C3.Cl", + "cid": 39597, + "name": "Compound_39597", + "mw": 367.83 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CN2CCOCC2)C3=CC=CC=C3", + "cid": 39598, + "name": "Compound_39598", + "mw": 331.37 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)CSC(=N)N)C2=CC=CC=C2.Br.Br", + "cid": 39599, + "name": "Compound_39599", + "mw": 570.33 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)CSC(=N)N)C2=CC=CC=C2", + "cid": 39600, + "name": "Compound_39600", + "mw": 408.51 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)C)C2=CC=CC=C2.Br", + "cid": 39601, + "name": "Compound_39601", + "mw": 415.31 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)C)C2=CC=CC=C2", + "cid": 39602, + "name": "Compound_39602", + "mw": 334.4 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 39603, + "name": "Compound_39603", + "mw": 279.77 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 39604, + "name": "Compound_39604", + "mw": 243.31 + }, + { + "smiles": "CC=C(CO)O", + "cid": 39605, + "name": "Compound_39605", + "mw": 88.11 + }, + { + "smiles": "COC=[O+]C.F[P-](F)(F)(F)(F)F", + "cid": 39606, + "name": "Compound_39606", + "mw": 220.05 + }, + { + "smiles": "CC1C(OCC[NH+]1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4.[Cl-]", + "cid": 39608, + "name": "Compound_39608", + "mw": 413.95 + }, + { + "smiles": "CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4", + "cid": 39609, + "name": "Compound_39609", + "mw": 377.49 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)F)OCO3)CC(=O)O", + "cid": 39610, + "name": "Compound_39610", + "mw": 355.32 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)Cl)OCO3)CC(=O)O", + "cid": 39611, + "name": "Compound_39611", + "mw": 371.78 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)Br)OCO3)CC(=O)O", + "cid": 39612, + "name": "Compound_39612", + "mw": 416.23 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=CC=C4)Br)OCO3)CC(=O)O", + "cid": 39613, + "name": "Compound_39613", + "mw": 416.23 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CC=C4)OCO3)CC(=O)O", + "cid": 39614, + "name": "Compound_39614", + "mw": 337.33 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)OC)OCO3)CC(=O)O", + "cid": 39615, + "name": "Compound_39615", + "mw": 367.36 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC(=C(C(=C4)OC)OC)OC)OCO3)CC(=O)O", + "cid": 39616, + "name": "Compound_39616", + "mw": 427.41 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(O4)Br)OCO3)CC(=O)O", + "cid": 39617, + "name": "Compound_39617", + "mw": 406.19 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CS4)OCO3)CC(=O)O", + "cid": 39618, + "name": "Compound_39618", + "mw": 343.36 + }, + { + "smiles": "CC1OC2=C(O1)C=C3C(=C2)C(=CN3C(=O)C)CC(=O)O", + "cid": 39619, + "name": "Compound_39619", + "mw": 275.26 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)CCCCl)OCO3)CC(=O)O", + "cid": 39620, + "name": "Compound_39620", + "mw": 337.76 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)F)OCO4", + "cid": 39621, + "name": "Compound_39621", + "mw": 337.35 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)F)OCO4", + "cid": 39622, + "name": "Compound_39622", + "mw": 337.35 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Cl)OCO4", + "cid": 39623, + "name": "Compound_39623", + "mw": 353.81 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC(=CC=C5)Cl)OCO4", + "cid": 39624, + "name": "Compound_39624", + "mw": 353.81 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=C(C=C5)Br)OCO4", + "cid": 39625, + "name": "Compound_39625", + "mw": 398.26 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CC=C5)OCO4", + "cid": 39626, + "name": "Compound_39626", + "mw": 319.36 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", + "cid": 39627, + "name": "Compound_39627", + "mw": 333.39 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", + "cid": 39628, + "name": "Compound_39628", + "mw": 349.39 + }, + { + "smiles": "C1CCC2=C(C1)C3=CC4=C(C=C3N2C(=O)C5=CC=CS5)OCO4", + "cid": 39629, + "name": "Compound_39629", + "mw": 325.39 + }, + { + "smiles": "C1CCC(C1)CC(=O)N2C3=C(CCCC3)C4=CC5=C(C=C42)OCO5", + "cid": 39630, + "name": "Compound_39630", + "mw": 325.41 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4N2)OCO5", + "cid": 39631, + "name": "Compound_39631", + "mw": 351.38 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)F)C4=CC5=C(C=C4N2)OCO5", + "cid": 39632, + "name": "Compound_39632", + "mw": 351.38 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC5=C(C=C4N2)OCO5", + "cid": 39633, + "name": "Compound_39633", + "mw": 367.83 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Cl)C4=CC5=C(C=C4N2)OCO5", + "cid": 39634, + "name": "Compound_39634", + "mw": 367.83 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Br)C4=CC5=C(C=C4N2)OCO5", + "cid": 39635, + "name": "Compound_39635", + "mw": 412.28 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Br)C4=CC5=C(C=C4N2)OCO5", + "cid": 39636, + "name": "Compound_39636", + "mw": 412.28 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=CC=C3)C4=CC5=C(C=C4N2)OCO5", + "cid": 39637, + "name": "Compound_39637", + "mw": 333.39 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", + "cid": 39638, + "name": "Compound_39638", + "mw": 347.41 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", + "cid": 39639, + "name": "Compound_39639", + "mw": 363.41 + }, + { + "smiles": "C1CCC2=C(C(C1)C(=O)C3=CC=CS3)C4=CC5=C(C=C4N2)OCO5", + "cid": 39640, + "name": "Compound_39640", + "mw": 339.42 + }, + { + "smiles": "C1CCC(C1)CC(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5", + "cid": 39641, + "name": "Compound_39641", + "mw": 339.44 + }, + { + "smiles": "CN(C)CCNC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 39642, + "name": "Compound_39642", + "mw": 242.32 + }, + { + "smiles": "CC(C)NCCNC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 39643, + "name": "Compound_39643", + "mw": 256.35 + }, + { + "smiles": "CCCCN(CCN(C)C)C(=O)C1=CC=CC2=CC=CC=C21", + "cid": 39644, + "name": "Compound_39644", + "mw": 298.43 + }, + { + "smiles": "CCN(CC)CCN(C1=CC=CC=C1)C(=O)C2=CC=CC3=CC=CC=C32", + "cid": 39645, + "name": "Compound_39645", + "mw": 346.47 + }, + { + "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=C1C=CC(=C2)Cl", + "cid": 39646, + "name": "Compound_39646", + "mw": 360.93 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2C=C1", + "cid": 39647, + "name": "Compound_39647", + "mw": 270.38 + }, + { + "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC2=CC=CC=C2C=C1", + "cid": 39648, + "name": "Compound_39648", + "mw": 326.48 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2O1", + "cid": 39649, + "name": "Compound_39649", + "mw": 260.34 + }, + { + "smiles": "CCCCN(CCN(CC)CC)C(=O)C1=CC2=CC=CC=C2O1", + "cid": 39650, + "name": "Compound_39650", + "mw": 316.45 + }, + { + "smiles": "CN(C)CCNC(=O)C1CC2=CC=CC=C2CN1", + "cid": 39651, + "name": "Compound_39651", + "mw": 247.34 + }, + { + "smiles": "C1COCCN1CCNC(=O)C2=CC=CC3=C2C=CC(=C3)Cl", + "cid": 39652, + "name": "Compound_39652", + "mw": 318.8 + }, + { + "smiles": "CN(C)CCOC(=O)C1C2=CC=CC=C2CCN1", + "cid": 39653, + "name": "Compound_39653", + "mw": 248.33 + }, + { + "smiles": "C1=CC(=CC=C1C(=[NH2+])N)OCCCCCOC2=CC=C(C=C2)C(=[NH2+])N.[Cl-].[Cl-]", + "cid": 39654, + "name": "Compound_39654", + "mw": 413.35 + }, + { + "smiles": "CC1CSCS1", + "cid": 39655, + "name": "Compound_39655", + "mw": 120.24 + }, + { + "smiles": "COC1=C(C=CC(=C1Cl)Cl)Cl", + "cid": 39656, + "name": "Compound_39656", + "mw": 211.47 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)F)OCC[NH3+])F.[Cl-]", + "cid": 39657, + "name": "Compound_39657", + "mw": 299.75 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)F)OCCN)F", + "cid": 39658, + "name": "Compound_39658", + "mw": 263.29 + }, + { + "smiles": "CC(=C[C@H]1[C@H](C1(C)C)C(=O)OCC2=CC=C(O2)CC3=CC=CC=C3)C", + "cid": 39659, + "name": "Compound_39659", + "mw": 338.45 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)CC(=O)OC", + "cid": 39660, + "name": "Compound_39660", + "mw": 228.27 + }, + { + "smiles": "CC1=CN=NS1", + "cid": 39661, + "name": "Compound_39661", + "mw": 100.15 + }, + { + "smiles": "CC1(CC(=C2COC(=O)C2=O)NN1C3=CC=CC=C3)C", + "cid": 39662, + "name": "Compound_39662", + "mw": 272.3 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH3+].[Cl-]", + "cid": 39663, + "name": "Compound_39663", + "mw": 235.11 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN", + "cid": 39664, + "name": "Compound_39664", + "mw": 198.65 + }, + { + "smiles": "CC1=C(C2=CC3=C(C=C2N1C(=O)CC4CCCC4)OCO3)CC(=O)O", + "cid": 39665, + "name": "Compound_39665", + "mw": 343.38 + }, + { + "smiles": "CCOC1(C2=CC=CC=C2N(C1=O)CCCN3CCOCC3)C4=CC=CC=C4", + "cid": 39667, + "name": "Compound_39667", + "mw": 380.49 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)C2=CC(=C(C(=C2)C)O)C(=O)O", + "cid": 39668, + "name": "Compound_39668", + "mw": 298.34 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)O)C(=O)CC2=CC=C(C=C2)F", + "cid": 39669, + "name": "Compound_39669", + "mw": 288.27 + }, + { + "smiles": "C1=C(NC=N1)CC(C(=O)O)(N)F", + "cid": 39670, + "name": "Compound_39670", + "mw": 173.15 + }, + { + "smiles": "CCCCNN=CC1=CC2=C(C=C1)N(C3=CC=CC=C32)C", + "cid": 39671, + "name": "Compound_39671", + "mw": 279.39 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C=NNC3=CC=C(C=C3)Br)C4=CC=CC=C41", + "cid": 39674, + "name": "Compound_39674", + "mw": 378.27 + }, + { + "smiles": "CC(=O)CCCC(C)(C)C(=O)CCC(=O)C", + "cid": 39675, + "name": "Compound_39675", + "mw": 226.32 + }, + { + "smiles": "CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C", + "cid": 39676, + "name": "Compound_39676", + "mw": 286.11 + }, + { + "smiles": "CC1=C2C(=NC(=NN2C(=N1)N)N)C", + "cid": 39677, + "name": "Compound_39677", + "mw": 178.2 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=C(C=C3)OC)C", + "cid": 39678, + "name": "Compound_39678", + "mw": 359.45 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC4=C(C=C3)OCO4)C", + "cid": 39679, + "name": "Compound_39679", + "mw": 373.43 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NSC=N2", + "cid": 39680, + "name": "Compound_39680", + "mw": 162.22 + }, + { + "smiles": "CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C", + "cid": 39681, + "name": "Compound_39681", + "mw": 290.41 + }, + { + "smiles": "CNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", + "cid": 39682, + "name": "Compound_39682", + "mw": 220.18 + }, + { + "smiles": "CCCCNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", + "cid": 39683, + "name": "Compound_39683", + "mw": 262.26 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 39684, + "name": "Compound_39684", + "mw": 296.28 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 39685, + "name": "Compound_39685", + "mw": 282.25 + }, + { + "smiles": "CCN(CC)C1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]", + "cid": 39686, + "name": "Compound_39686", + "mw": 262.26 + }, + { + "smiles": 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"CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC4=CC=CC=C4C=C3)C", + "cid": 39702, + "name": "Compound_39702", + "mw": 379.48 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=NC4=CC=CC=C4S3)C", + "cid": 39703, + "name": "Compound_39703", + "mw": 386.5 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC)C", + "cid": 39704, + "name": "Compound_39704", + "mw": 267.35 + }, + { + "smiles": "CCSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 39705, + "name": "Compound_39705", + "mw": 281.38 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)SC2=CC=CC=C2", + "cid": 39706, + "name": "Compound_39706", + "mw": 317.41 + }, + { + "smiles": "CC1=CC=C(C=C1)SN(C)C(=O)OC2=CC=CC=C2OC(C)C", + "cid": 39707, + "name": "Compound_39707", + "mw": 331.44 + }, + { + "smiles": "CC1=CC(=CC=C1)SN(C)C(=O)OC2=CC=CC=C2OC(C)C", + "cid": 39708, + "name": "Compound_39708", + "mw": 331.44 + }, + { + "smiles": "CC1=CC=CC=C1SN(C)C(=O)OC2=CC=CC=C2OC(C)C", + "cid": 39709, + "name": "Compound_39709", + "mw": 331.44 + }, + { + "smiles": "CC1=CC(=C(C=C1)SCNC(=O)OC2=CC=CC=C2OC(C)C)C", + "cid": 39710, + "name": "Compound_39710", + "mw": 345.46 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSC2=CC=C(C=C2)C(C)(C)C", + "cid": 39712, + "name": "Compound_39712", + "mw": 373.52 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NCSC2=CC=C(C=C2)Br", + "cid": 39713, + "name": "Compound_39713", + "mw": 396.31 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1OC(=O)N(C)SC", + "cid": 39715, + "name": "Compound_39715", + "mw": 255.34 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)SC2=CC=CC=C2", + "cid": 39716, + "name": "Compound_39716", + "mw": 301.41 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSC2=CC=C(C=C2)C(C)(C)C", + "cid": 39717, + "name": "Compound_39717", + "mw": 357.52 + }, + { + "smiles": "C1=CC(=C(C2=C1C(=CN2)CCN)O)O", + "cid": 39719, + "name": "Compound_39719", + "mw": 192.22 + }, + { + "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)Cl.[Br-].[Br-]", + "cid": 39720, + "name": "Compound_39720", + "mw": 683.14 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl", + "cid": 39722, + "name": "Compound_39722", + "mw": 255.74 + }, + { + "smiles": "CC1=CC=CC=C1N(CCOC)C(=O)CCl", + "cid": 39723, + "name": "Compound_39723", + "mw": 241.72 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)OCC)N", + "cid": 39724, + "name": "Compound_39724", + "mw": 299.37 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)Br)Br", + "cid": 39725, + "name": "Compound_39725", + "mw": 341.99 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=CC(=C(C=C3O2)F)F", + "cid": 39726, + "name": "Compound_39726", + "mw": 220.17 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=CC(=C3)Cl)Cl", + "cid": 39727, + "name": "Compound_39727", + "mw": 253.08 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Br)Br", + "cid": 39728, + "name": "Compound_39728", + "mw": 410.88 + }, + { + "smiles": "C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C=C3O2)Br)Br", + "cid": 39729, + "name": "Compound_39729", + "mw": 499.78 + }, + { + "smiles": "C1=C2C(=CC(=C1F)F)OC3=CC(=C(C=C3O2)Cl)Cl", + "cid": 39730, + "name": "Compound_39730", + "mw": 289.06 + }, + { + "smiles": "C1=C2C(=CC(=C1F)F)OC3=CC(=C(C=C3O2)Br)Br", + "cid": 39731, + "name": "Compound_39731", + "mw": 377.97 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", + "cid": 39732, + "name": "Compound_39732", + "mw": 321.97 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)CCOC(=O)C)C)C.[Br-].[Br-]", + "cid": 39733, + "name": "Compound_39733", + "mw": 680.61 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 39735, + "name": "Compound_39735", + "mw": 284.79 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NC2=CC=CC=C2", + "cid": 39736, + "name": "Compound_39736", + "mw": 248.33 + }, + { + "smiles": "CCC1(CC(=O)OC1)C", + "cid": 39737, + "name": "Compound_39737", + "mw": 128.17 + }, + { + "smiles": "CC1=CC(OC1=O)(C)C", + "cid": 39738, + "name": "Compound_39738", + "mw": 126.15 + }, + { + "smiles": "CN(C)CCC(C#N)C1=CC=CC=C1", + "cid": 39739, + "name": "Compound_39739", + "mw": 188.27 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3Cl", + "cid": 39740, + "name": "Compound_39740", + "mw": 212.68 + }, + { + "smiles": "CCCCCCCCC(=O)OCCCC", + "cid": 39742, + "name": "Compound_39742", + "mw": 214.35 + }, + { + "smiles": "CCOC(=O)CCCCC(=O)CCCl", + "cid": 39744, + "name": "Compound_39744", + "mw": 220.7 + }, + { + "smiles": "C[C@@H]1CC2[C@@H]3C[C@@H](C4=CC(=O)C(=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl)F", + "cid": 39745, + "name": "Compound_39745", + "mw": 444.9 + }, + { + "smiles": "COC1=CC=CC2=C1OC(C2)C[NH2+]CCCC3=CC=CC=C3.[Cl-]", + "cid": 39747, + "name": "Compound_39747", + "mw": 333.86 + }, + { + "smiles": "COC1=CC=CC2=C1OC(C2)CNCCCC3=CC=CC=C3", + "cid": 39748, + "name": "Compound_39748", + "mw": 297.4 + }, + { + "smiles": "CCCC=C(CC)CO", + "cid": 39749, + "name": "Compound_39749", + "mw": 128.22 + }, + { + "smiles": "CCCCCCC(=O)CCC(C)C", + "cid": 39750, 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"CCN(CCNC(=O)SCC(C)C)C(=O)SCC(C)C", + "cid": 39900, + "name": "Compound_39900", + "mw": 320.52 + }, + { + "smiles": "CC1(OCCCO1)C", + "cid": 39902, + "name": "Compound_39902", + "mw": 116.16 + }, + { + "smiles": "C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I", + "cid": 39903, + "name": "Compound_39903", + "mw": 1334.0 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 39904, + "name": "Compound_39904", + "mw": 1199.82 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 39905, + "name": "Compound_39905", + "mw": 1213.84 + }, + { + "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", + "cid": 39906, + "name": "Compound_39906", + "mw": 1370.03 + }, + { + "smiles": "CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I", + 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"CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C(F)(F)F)C(=O)O", + "cid": 39955, + "name": "Compound_39955", + "mw": 335.28 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Cl)C(=O)O", + "cid": 39956, + "name": "Compound_39956", + "mw": 301.73 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(F)(F)F)C(=O)O", + "cid": 39957, + "name": "Compound_39957", + "mw": 335.28 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)I)C(=O)O", + "cid": 39958, + "name": "Compound_39958", + "mw": 393.18 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)F)C(=O)O", + "cid": 39959, + "name": "Compound_39959", + "mw": 285.27 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC(=C3)Cl)Cl)C(=O)O", + "cid": 39960, + "name": "Compound_39960", + "mw": 336.17 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3F)C(=O)O", + "cid": 39961, + "name": "Compound_39961", + "mw": 285.27 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3Cl)C(=O)O", + "cid": 39962, + "name": 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39974, + "name": "Compound_39974", + "mw": 215.71 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]", + "cid": 39975, + "name": "Compound_39975", + "mw": 325.68 + }, + { + "smiles": "CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3", + "cid": 39976, + "name": "Compound_39976", + "mw": 371.85 + }, + { + "smiles": "C12(C(C(C(C(C1(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F", + "cid": 39977, + "name": "Compound_39977", + "mw": 512.08 + }, + { + "smiles": "CCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C", + "cid": 39978, + "name": "Compound_39978", + "mw": 372.6 + }, + { + "smiles": "C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O", + "cid": 39981, + "name": "Compound_39981", + "mw": 255.12 + }, + { + "smiles": "BC#N.CNC", + "cid": 39983, + "name": "Compound_39983", + "mw": 83.93 + }, + { + "smiles": "C1=CC(=CC=C1OCC(=O)O)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 39984, + "name": "Compound_39984", + "mw": 313.14 + }, + { + "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", + "cid": 39985, + "name": "Compound_39985", + "mw": 341.19 + }, + { + "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", + "cid": 39987, + "name": "Compound_39987", + "mw": 331.41 + }, + { + "smiles": "C[NH+](CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2.[Cl-]", + "cid": 39988, + "name": "Compound_39988", + "mw": 319.83 + }, + { + "smiles": "CN(CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2", + "cid": 39989, + "name": "Compound_39989", + "mw": 283.37 + }, + { + "smiles": "CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Cl)C)C", + "cid": 39990, + "name": "Compound_39990", + "mw": 503.04 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@H](C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Cl)C", + "cid": 39992, + "name": "Compound_39992", + "mw": 458.99 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@H](C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Br)C", + "cid": 39994, + "name": "Compound_39994", + "mw": 503.44 + }, + { + "smiles": "CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)OC1=CC=CC=C1", + "cid": 39995, + "name": "Compound_39995", + "mw": 454.63 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CNC3=CC=CC=C32", + "cid": 39996, + "name": "Compound_39996", + "mw": 221.26 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH2+]1)OC)O.[Cl-]", + "cid": 39997, + "name": "Compound_39997", + "mw": 229.71 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1)OC)O", + "cid": 39998, + "name": "Compound_39998", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)O[C@H]2C(C([C@@H](C(O2)CO[C@H]3C(C([C@@H](C(O3)CO)O)O)O)O)O)O", + "cid": 39999, + "name": "Compound_39999", + "mw": 457.43 + }, + { + "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C", + "cid": 40000, + "name": "Compound_40000", + "mw": 430.54 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O", + "cid": 40001, + "name": "Compound_40001", + "mw": 612.97 + }, + { + "smiles": "C1CCCN(CC1)CCN", + "cid": 40002, + "name": "Compound_40002", + "mw": 142.25 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C=C)O", + "cid": 40003, + "name": "Compound_40003", + "mw": 164.2 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2CO2", + "cid": 40004, + "name": "Compound_40004", + "mw": 164.2 + }, + { + "smiles": "CCN(CC)CCCNC(=O)C(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 40006, + "name": "Compound_40006", + "mw": 339.35 + }, + { + "smiles": "CCOCCOC(C)(C)C", + "cid": 40007, + "name": "Compound_40007", + "mw": 146.23 + }, + { + "smiles": "C1CC[C@H]([C@H](C1)Cl)Br", + "cid": 40008, + "name": "Compound_40008", + "mw": 197.5 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH2+]1)O)OC.[Cl-]", + "cid": 40009, + "name": "Compound_40009", + "mw": 229.71 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1)O)OC", + "cid": 40010, + "name": "Compound_40010", + "mw": 193.25 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 40011, + "name": "Compound_40011", + "mw": 505.1 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC", + "cid": 40012, + "name": "Compound_40012", + "mw": 468.64 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]", + "cid": 40013, + "name": "Compound_40013", + "mw": 493.44 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCC=C.[Br-]", + "cid": 40015, + "name": "Compound_40015", + "mw": 491.43 + }, + { + "smiles": "CN1C(CC2=CC(=C(C=C21)O)N=NC(=O)N)S(=O)(=O)O", + "cid": 40018, + "name": "Compound_40018", + "mw": 300.3 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3[N+](=O)[O-])[N+](=O)[O-]", + "cid": 40019, + "name": "Compound_40019", + "mw": 312.24 + }, + { + "smiles": "CC(C)(C)C1=NN=C(S1)NC(=O)N(C)CC(OC)OC", + "cid": 40020, + "name": "Compound_40020", + "mw": 302.4 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)OCCCl", + "cid": 40023, + "name": "Compound_40023", + "mw": 290.87 + }, + { + "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO", + "cid": 40024, + "name": "Compound_40024", + "mw": 296.32 + }, + { + "smiles": "CCCCCCN1CCN(CC1)C(=NCC(C)C)C2=CC=CC=C2", + "cid": 40026, + "name": "Compound_40026", + "mw": 329.53 + }, + { + "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C", + "cid": 40027, + "name": "Compound_40027", + "mw": 539.59 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2C3CC3C4=CC=CC=C41.OP(=O)(O)O", + "cid": 40028, + "name": "Compound_40028", + "mw": 373.39 + }, + { + "smiles": "CNCCC=C1C2=CC=CC=C2C3CC3C4=CC=CC=C41", + "cid": 40029, + "name": "Compound_40029", + "mw": 275.39 + }, + { + "smiles": "CC(C)C12COP(OC1)OC2", + "cid": 40030, + "name": "Compound_40030", + "mw": 176.15 + }, + { + "smiles": "CC(C)C12COP(=S)(OC1)OC2", + "cid": 40031, + "name": "Compound_40031", + "mw": 208.22 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1OC(CCl)OC", + "cid": 40032, + "name": "Compound_40032", + "mw": 259.69 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=[NH2+])N)OC.[Cl-]", + "cid": 40033, + "name": "Compound_40033", + "mw": 216.67 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=N)N)OC", + "cid": 40034, + "name": "Compound_40034", + "mw": 180.21 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 40035, + "name": "Compound_40035", + "mw": 287.83 + }, + { + "smiles": "C1CCC2=C(CC1)C=C(C=C2)C(C3=CC=CC=C3)N", + "cid": 40036, + "name": "Compound_40036", + "mw": 251.37 + }, + { + "smiles": "C[NH+](C)C(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2.[Cl-]", + "cid": 40037, + "name": "Compound_40037", + "mw": 315.89 + }, + { + "smiles": "CN(C)C(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2", + "cid": 40038, + "name": "Compound_40038", + "mw": 279.43 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2", + "cid": 40040, + "name": "Compound_40040", + "mw": 323.48 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC3=C(CCCCC3)C=C2)OCCN(C)C", + "cid": 40042, + "name": "Compound_40042", + "mw": 337.51 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"CC(CCC=C(C)C)CCC#N", + "cid": 40058, + "name": "Compound_40058", + "mw": 165.28 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)C[NH3+])O)CCC.[Cl-]", + "cid": 40059, + "name": "Compound_40059", + "mw": 243.78 + }, + { + "smiles": "CCCC1=CC(=C(C(=C1)CN)O)CCC", + "cid": 40060, + "name": "Compound_40060", + "mw": 207.32 + }, + { + "smiles": "CCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 40061, + "name": "Compound_40061", + "mw": 243.73 + }, + { + "smiles": "CCCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 40062, + "name": "Compound_40062", + "mw": 207.27 + }, + { + "smiles": "CCCC[SnH]=O", + "cid": 40064, + "name": "Compound_40064", + "mw": 192.83 + }, + { + "smiles": "C1=CC=C(C=C1)C23C(N(C(=O)N2Cl)Cl)(N(C(=O)N3Cl)Cl)C4=CC=CC=C4", + "cid": 40065, + "name": "Compound_40065", + "mw": 432.09 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C=O", + "cid": 40066, + "name": "Compound_40066", + "mw": 160.17 + }, + { + "smiles": "CC(=O)C1=CC2=CC=CC=C2OC1", + "cid": 40067, + "name": "Compound_40067", + "mw": 174.2 + }, + { + "smiles": "C1=CC(=CN=C1)COC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 40068, + "name": "Compound_40068", + "mw": 273.25 + }, + { + "smiles": "CSC1=CC=C(C=C1)NC(=O)OCC2=CN=CC=C2", + "cid": 40069, + "name": "Compound_40069", + "mw": 274.34 + }, + { + "smiles": "CCCCCCC[Hg]CCCCCCC", + "cid": 40070, + "name": "Compound_40070", + "mw": 398.98 + }, + { + "smiles": "C(C(C(CC(=O)O)Br)Br)C(=O)O", + "cid": 40071, + "name": "Compound_40071", + "mw": 303.93 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4", + "cid": 40073, + "name": "Compound_40073", + "mw": 462.51 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)CC#N", + "cid": 40075, + "name": "Compound_40075", + "mw": 209.25 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=C[NH+]=CC=C2.[Cl-]", + "cid": 40076, + "name": "Compound_40076", + "mw": 292.72 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CN=CC=C2", + "cid": 40077, + "name": "Compound_40077", + "mw": 256.26 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CC=[NH+]C=C2.[Cl-]", + "cid": 40078, + "name": "Compound_40078", + "mw": 292.72 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1NC(=O)C2=CC=NC=C2", + "cid": 40079, + "name": "Compound_40079", + "mw": 256.26 + }, + { + "smiles": "CNC1=NC2=C(S1)C=C(C=C2)OC", + "cid": 40080, + "name": "Compound_40080", + "mw": 194.26 + }, + { + "smiles": "CC1=CC=C(C2=CC=CC=C12)NC(=O)C", + "cid": 40081, + "name": "Compound_40081", + "mw": 199.25 + }, + { + "smiles": "CCOC(=O)C(=O)NC1=CC=CC=C1C(=O)O", + "cid": 40082, + "name": "Compound_40082", + "mw": 237.21 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 40083, + "name": "Compound_40083", + "mw": 289.29 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)OC4=CC=CC=C43)[N+](=O)[O-]", + "cid": 40084, + "name": "Compound_40084", + "mw": 351.36 + }, + { + "smiles": "CCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2", + "cid": 40085, + "name": "Compound_40085", + "mw": 346.45 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O", + "cid": 40086, + "name": "Compound_40086", + "mw": 286.33 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CN=NS2", + "cid": 40087, + "name": "Compound_40087", + "mw": 220.26 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH+]1C)O)OC.[Cl-]", + "cid": 40088, + "name": "Compound_40088", + "mw": 243.73 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1C)O)OC", + "cid": 40089, + "name": "Compound_40089", + "mw": 207.27 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CC[NH+]1C)OC)O.[Cl-]", + "cid": 40090, + "name": "Compound_40090", + "mw": 243.73 + }, + { + "smiles": "C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O", + "cid": 40091, + "name": "Compound_40091", + "mw": 207.27 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)OC)O.[Cl-]", + "cid": 40092, + "name": "Compound_40092", + "mw": 243.73 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C)OC)O", + "cid": 40093, + "name": "Compound_40093", + "mw": 207.27 + }, + { + "smiles": "CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O", + "cid": 40094, + "name": "Compound_40094", + "mw": 328.76 + }, + { + "smiles": "C1CCC(C(=O)CC1)C2SCCS2", + "cid": 40095, + "name": "Compound_40095", + "mw": 216.37 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 40096, + "name": "Compound_40096", + "mw": 595.79 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4", + "cid": 40097, + "name": "Compound_40097", + "mw": 403.57 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 40098, + "name": "Compound_40098", + "mw": 653.87 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO", + "cid": 40099, + "name": "Compound_40099", + "mw": 461.65 + }, + { + "smiles": "C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)[O-]", + "cid": 40100, + "name": "Compound_40100", + "mw": 511.69 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C", + "cid": 40101, + "name": "Compound_40101", + "mw": 415.58 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=C2C=C(C=C4)Cl", + "cid": 40103, + "name": "Compound_40103", + "mw": 345.9 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC=N3", + "cid": 40105, + "name": "Compound_40105", + "mw": 353.54 + }, + { + "smiles": "CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CCN(CC4)C", + "cid": 40107, + "name": "Compound_40107", + "mw": 351.52 + }, + { + "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 40108, + "name": "Compound_40108", + "mw": 589.76 + }, + { + "smiles": "CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", + "cid": 40109, + "name": "Compound_40109", + "mw": 397.54 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)[NH3+])O)C.[Cl-]", + "cid": 40111, + "name": "Compound_40111", + "mw": 341.92 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)N)O)C", + "cid": 40112, + "name": "Compound_40112", + "mw": 305.46 + }, + { + "smiles": "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl", + "cid": 40113, + "name": "Compound_40113", + "mw": 349.62 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)[NH3+])C(=C1)O.[Cl-]", + "cid": 40115, + "name": "Compound_40115", + "mw": 195.65 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)N)C(=C1)O", + "cid": 40116, + "name": "Compound_40116", + "mw": 159.19 + }, + { + "smiles": "COC1=C(N2[C@H]([C@H](C2=O)NC(=O)C(C3C=CCC=C3)N)SC1)C(=O)O", + "cid": 40117, + "name": "Compound_40117", + "mw": 365.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)O", + "cid": 40118, + "name": "Compound_40118", + "mw": 288.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C4=NNN=N4", + "cid": 40119, + "name": "Compound_40119", + "mw": 312.31 + }, + { + "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I", + "cid": 40120, + "name": "Compound_40120", + "mw": 1678.35 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 40121, + "name": "Compound_40121", + "mw": 375.85 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3", + "cid": 40122, + "name": "Compound_40122", + "mw": 339.39 + }, + { + "smiles": "CC(C)(C)CC(C)(C)N(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", + "cid": 40123, + "name": "Compound_40123", + "mw": 331.5 + }, + { + "smiles": "CC[NH+](CCCl)CC1COC2=CC=CC=C2O1.[Cl-]", + "cid": 40124, + "name": "Compound_40124", + "mw": 292.21 + }, + { + "smiles": "CCN(CCCl)CC1COC2=CC=CC=C2O1", + "cid": 40125, + "name": "Compound_40125", + "mw": 255.75 + }, + { + "smiles": "C1C2C(C(C(C1(Cl)Cl)(C2(CCl)CCl)CCl)Cl)Cl", + "cid": 40126, + "name": "Compound_40126", + "mw": 379.37 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O.Cl", + "cid": 40127, + "name": "Compound_40127", + "mw": 328.84 + }, + { + "smiles": "CC1=CC(=C2C(=C1)C(=C3C=CC4=CC=CC=C4C3=N2)C)C", + "cid": 40128, + "name": "Compound_40128", + "mw": 271.36 + }, + { + "smiles": "CC1=CC(=C2C(=C1)C(=C3C(=N2)C=CC4=CC=CC=C43)C)C", + "cid": 40129, + "name": "Compound_40129", + "mw": 271.36 + }, + { + "smiles": "C1C[NH+](CCC12OCCO2)CCCC(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O.[Cl-]", + "cid": 40130, + "name": "Compound_40130", + "mw": 439.93 + }, + { + "smiles": "C1CN(CCC12OCCO2)CCCC(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O", + "cid": 40131, + "name": "Compound_40131", + "mw": 403.47 + }, + { + "smiles": "CC(=NO)CC1(C2=CC=CC=C2N(C1=O)C)O", + "cid": 40132, + "name": "Compound_40132", + "mw": 234.25 + }, + { + "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4[C@@H]3O", + "cid": 40133, + "name": "Compound_40133", + "mw": 229.32 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@H]2[C@H](CC3CCC2[NH+]3C)C4=CC=CC=C14.CS(=O)(=O)[O-]", + "cid": 40134, + "name": "Compound_40134", + "mw": 367.47 + }, + { + "smiles": "CCNC1=CC(=NC2=NC=NN12)C", + "cid": 40136, + "name": "Compound_40136", + "mw": 177.21 + }, + { + "smiles": "CC1=CC(=CC=C1)C23CN4CC(C2=O)(CN(C3)C4)C5=CC=CC(=C5)C", + "cid": 40137, + "name": "Compound_40137", + "mw": 332.45 + }, + { + "smiles": "C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO.[Cl-]", + "cid": 40138, + "name": "Compound_40138", + "mw": 360.84 + }, + { + "smiles": "CCN(CC)CCNC(=O)CC1=CC=CC=C1", + "cid": 40140, + "name": "Compound_40140", + "mw": 234.34 + }, + { + "smiles": "C[NH+]1C2CCC1[C@H]3CC4=CC=CC=C4[C@H]3C2.[Cl-]", + "cid": 40141, + "name": "Compound_40141", + "mw": 249.78 + }, + { + "smiles": "CN1C2CCC1[C@H]3CC4=CC=CC=C4[C@H]3C2", + "cid": 40142, + "name": "Compound_40142", + "mw": 213.32 + }, + { + "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4[C@H]3O", + "cid": 40143, + "name": "Compound_40143", + "mw": 229.32 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CC=CC=N2)C", + "cid": 40144, + "name": "Compound_40144", + "mw": 240.31 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CN=CC=C2)C", + "cid": 40145, + "name": "Compound_40145", + "mw": 240.31 + }, + { + "smiles": "CC1=CC(=CC(=C1)C(=O)NCC2=CC=NC=C2)C", + "cid": 40146, + "name": "Compound_40146", + "mw": 240.31 + }, + { + "smiles": "CCOC(=O)C[C@@H](C[N+](C)(C)C)O.[Br-]", + "cid": 40147, + "name": "Compound_40147", + "mw": 270.17 + }, + { + "smiles": "C1CN1C(=O)COC2=CC=CC=C2Cl", + "cid": 40149, + "name": "Compound_40149", + "mw": 211.65 + }, + { + "smiles": "CC(=O)C1(NCCS1)C", + "cid": 40150, + "name": "Compound_40150", + "mw": 145.23 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)CNN", + "cid": 40151, + "name": "Compound_40151", + "mw": 164.25 + }, + { + "smiles": "CCCC(CCC)C(C)O", + "cid": 40152, + "name": "Compound_40152", + "mw": 144.26 + }, + { + "smiles": "C1=CC=C(C(=C1)C(SCC(=O)O)SCC(=O)O)C(SCC(=O)O)SCC(=O)O", + "cid": 40153, + "name": "Compound_40153", + "mw": 466.58 + }, + { + "smiles": "CCC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.CCC(=O)OS(=O)(=O)[O-]", + "cid": 40154, + "name": "Compound_40154", + "mw": 531.58 + }, + { + "smiles": "CCC(=O)OS(=O)(=O)O", + "cid": 40156, + "name": "Compound_40156", + "mw": 154.14 + }, + { + "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=CC=CC=C4C3=O", + "cid": 40157, + "name": "Compound_40157", + "mw": 227.31 + }, + { + "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 40159, + "name": "Compound_40159", + "mw": 391.29 + }, + { + "smiles": "CCCN(CCC)C(=O)S(=O)CC", + "cid": 40160, + "name": "Compound_40160", + "mw": 205.32 + }, + { + "smiles": "CCS(=O)(=O)C(=O)N(CC(C)C)CC(C)C", + "cid": 40161, + "name": "Compound_40161", + "mw": 249.38 + }, + { + "smiles": "CCCN(CCC)C(=O)S(=O)(=O)CC", + "cid": 40162, + "name": "Compound_40162", + "mw": 221.32 + }, + { + "smiles": "CCS(=O)C(=O)N(CC(C)C)CC(C)C", + "cid": 40163, + "name": "Compound_40163", + "mw": 233.38 + }, + { + "smiles": "C1CCN(CC1)C(=O)C(=CC=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", + "cid": 40166, + "name": "Compound_40166", + "mw": 360.46 + }, + { + "smiles": "C1COCCN1C(=O)C(=CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3", + "cid": 40168, + "name": "Compound_40168", + "mw": 370.84 + }, + { + "smiles": "C1COCCN1C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3", + "cid": 40171, + "name": "Compound_40171", + "mw": 326.35 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40172, + "name": "Compound_40172", + "mw": 360.88 + }, + { + "smiles": "C#CCCCl", + "cid": 40173, + "name": "Compound_40173", + "mw": 88.54 + }, + { + "smiles": "C[NH2+]C(CC1=CC(=C(C=C1)O)O)C(=O)O.[Cl-]", + "cid": 40174, + "name": "Compound_40174", + "mw": 247.68 + }, + { + "smiles": "CNC(CC1=CC(=C(C=C1)O)O)C(=O)O", + "cid": 40175, + "name": "Compound_40175", + "mw": 211.22 + }, + { + "smiles": "C1=CC2=C(C(=C1)C3=CC=CC4=C3N=CC=C4)N=CC=C2", + "cid": 40176, + "name": "Compound_40176", + "mw": 256.31 + }, + { + "smiles": "CN1C(=O)[C@]2(N(C(=O)C1(SS2)CC3=CC=CC=C3)C)CO", + "cid": 40177, + "name": "Compound_40177", + "mw": 324.43 + }, + { + "smiles": "C1CCC(CC1)NC(=O)C(=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3", + "cid": 40178, + "name": "Compound_40178", + "mw": 348.45 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=C(C(=O)N2CCCCC2)NC(=O)C3=CC=CC=C3", + "cid": 40179, + "name": "Compound_40179", + "mw": 377.49 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCC(CO)O)Cl", + "cid": 40180, + "name": "Compound_40180", + "mw": 230.65 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCC(CO)O)I", + "cid": 40181, + "name": "Compound_40181", + "mw": 322.1 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC(CO)O", + "cid": 40182, + "name": "Compound_40182", + "mw": 241.2 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-]", + "cid": 40183, + "name": "Compound_40183", + "mw": 360.12 + }, + { + "smiles": "CCCN(CCCCO)N=O", + "cid": 40184, + "name": "Compound_40184", + "mw": 160.22 + }, + { + "smiles": "CN(CCCCO)N=O", + "cid": 40185, + "name": "Compound_40185", + "mw": 132.16 + }, + { + "smiles": "C1=CC(=CC=C1CC2=C(C=C(C=C2)N=C=O)N=C=O)N=C=O", + "cid": 40186, + "name": "Compound_40186", + "mw": 291.27 + }, + { + "smiles": "CC=CC(C(C=C)O)O", + "cid": 40187, + "name": "Compound_40187", + "mw": 128.17 + }, + { + "smiles": "CCOC12CCCCC1CCCC2", + "cid": 40188, + "name": "Compound_40188", + "mw": 182.31 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[As](Cl)Cl", + "cid": 40189, + "name": "Compound_40189", + "mw": 267.93 + }, + { + "smiles": "C1CC(C(CC1C(CCl)Cl)Cl)Cl", + "cid": 40190, + "name": "Compound_40190", + "mw": 250.0 + }, + { + "smiles": "CCCN(CCC)C(=O)SCC.C=CCN(CC=C)C(=O)C(Cl)Cl", + "cid": 40191, + "name": "Compound_40191", + "mw": 397.41 + }, + { + "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Cl)N", + "cid": 40192, + "name": "Compound_40192", + "mw": 284.79 + }, + { + "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Cl)N", + "cid": 40193, + "name": "Compound_40193", + "mw": 298.82 + }, + { + "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Br)N", + "cid": 40194, + "name": "Compound_40194", + "mw": 329.24 + }, + { + "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)Br)N", + "cid": 40195, + "name": "Compound_40195", + "mw": 343.27 + }, + { + "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)N", + "cid": 40196, + "name": "Compound_40196", + "mw": 294.4 + }, + { + "smiles": "CCC(CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)N", + "cid": 40197, + "name": "Compound_40197", + "mw": 264.37 + }, + { + "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)OC)N", + "cid": 40198, + "name": "Compound_40198", + "mw": 280.37 + }, + { + "smiles": "CC(CC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)N", + "cid": 40199, + "name": "Compound_40199", + "mw": 250.34 + }, + { + "smiles": "CC(=O)OCCC(C=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", + "cid": 40200, + "name": "Compound_40200", + "mw": 400.34 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 40201, + "name": "Compound_40201", + "mw": 361.87 + }, + { + "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 40202, + "name": "Compound_40202", + "mw": 325.41 + }, + { + "smiles": "CCCC(CCC)C(C)NC(=O)C", + "cid": 40203, + "name": "Compound_40203", + "mw": 185.31 + }, + { + "smiles": "C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O", + "cid": 40204, + "name": "Compound_40204", + "mw": 257.67 + }, + { + "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", + "cid": 40205, + "name": "Compound_40205", + "mw": 253.3 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN(C)C)C(=O)OC", + "cid": 40206, + "name": "Compound_40206", + "mw": 337.42 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN2CCCCC2)C(=O)OC", + "cid": 40207, + "name": "Compound_40207", + "mw": 377.48 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCN(C)C)C(C)C)C", + "cid": 40208, + "name": "Compound_40208", + "mw": 351.44 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", + "cid": 40209, + "name": "Compound_40209", + "mw": 365.47 + }, 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"smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCN(C)C)C(=O)OC", + "cid": 40218, + "name": "Compound_40218", + "mw": 293.41 + }, + { + "smiles": "CCCCCCCCCCCC=CCCCCCCCCCC", + "cid": 40219, + "name": "Compound_40219", + "mw": 322.62 + }, + { + "smiles": "C1C[C@H]([C@H](C2=CC(=C(C=C2C1)O)O)O)[NH3+].[Cl-]", + "cid": 40220, + "name": "Compound_40220", + "mw": 245.71 + }, + { + "smiles": "C1C[C@H]([C@H](C2=CC(=C(C=C2C1)O)O)O)N", + "cid": 40221, + "name": "Compound_40221", + "mw": 209.24 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)C(C1CC2CC1C=C2)(C3=CC=CC=C3)O.[Br-]", + "cid": 40222, + "name": "Compound_40222", + "mw": 410.35 + }, + { + "smiles": "CC1C2=C(C3=CC=CC=C3C=C2)C4=CC=CC=C14", + "cid": 40224, + "name": "Compound_40224", + "mw": 230.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(N2)C(=O)CO", + "cid": 40225, + "name": "Compound_40225", + "mw": 175.19 + }, + { + "smiles": "CN1C2=CC=CC=C2C=C1C(=O)CO", + "cid": 40226, + "name": "Compound_40226", + "mw": 189.21 + }, + { + "smiles": "CC1=C(NC2=CC=CC=C12)C(=O)CO", + "cid": 40227, + "name": "Compound_40227", + "mw": 189.21 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C3=CC=CC=C3C=C2C(=O)CO", + "cid": 40228, + "name": "Compound_40228", + "mw": 265.31 + }, + { + "smiles": "CN1C2=CC=CC=C2C=C1C(=O)COC", + "cid": 40229, + "name": "Compound_40229", + "mw": 203.24 + }, + { + "smiles": "CC1=C(NC2=CC=CC=C12)C(=O)COC", + "cid": 40230, + "name": "Compound_40230", + "mw": 203.24 + }, + { + "smiles": "COC(=O)C1=C(C(=C(O1)[N+](=O)[O-])C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 40231, + "name": "Compound_40231", + "mw": 323.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(OC(=C2C3=CC=CC=C3)[N+](=O)[O-])C(=O)O", + "cid": 40232, + "name": "Compound_40232", + "mw": 309.28 + }, + { + "smiles": "CCCCCCCCCCCCCCCCSCCSCCCCCCCCCCCCCCCC", + "cid": 40233, + "name": "Compound_40233", + "mw": 543.07 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 40234, + "name": "Compound_40234", + "mw": 360.88 + }, + { + "smiles": "C1=CC2=C(C=C1Br)OC(=N2)N", + "cid": 40235, + "name": "Compound_40235", + "mw": 213.03 + }, + { + "smiles": "C1=C(C=C(C2=C1N=C(O2)N)Br)Br", + "cid": 40236, + "name": "Compound_40236", + "mw": 291.93 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC(=N2)N", + "cid": 40237, + "name": "Compound_40237", + "mw": 168.58 + }, + { + "smiles": "CC(CC1(C(=O)NC(=O)NC1=O)CC=C)NC2CCCCC2", + "cid": 40238, + "name": "Compound_40238", + "mw": 307.39 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O", + "cid": 40240, + "name": "Compound_40240", + "mw": 470.48 + }, + { + "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)C)[N+](=O)[O-]", + "cid": 40241, + "name": "Compound_40241", + "mw": 309.32 + }, + { + "smiles": "C1=CC(=CC=C1C#N)C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O", + "cid": 40244, + "name": "Compound_40244", + "mw": 310.27 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)Cl)Cl", + "cid": 40245, + "name": "Compound_40245", + "mw": 354.15 + }, + { + "smiles": "CCCCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl", + "cid": 40248, + "name": "Compound_40248", + "mw": 390.86 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl", + "cid": 40249, + "name": "Compound_40249", + "mw": 362.81 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C=CC(=O)C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC", + "cid": 40253, + "name": "Compound_40253", + "mw": 453.54 + }, + { + "smiles": "CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)O)OC)OC", + "cid": 40261, + "name": "Compound_40261", + "mw": 411.45 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCC3)C(=O)C=CC4=CC=C(C=C4)O", + "cid": 40263, + "name": "Compound_40263", + "mw": 437.49 + }, + { + "smiles": "CC1=C2C=C(C3=C(C2=CC=C1)C=CC4=CC=CC=C43)C", + "cid": 40264, + "name": "Compound_40264", + "mw": 256.35 + }, + { + "smiles": "CC1=CCCC2=C1C=C(C3=C2C=CC4=CC=CC=C43)C", + "cid": 40265, + "name": "Compound_40265", + "mw": 258.36 + }, + { + "smiles": "CC1CCCC2=C1C=C(C3=C2C=CC4=CC=CC=C43)C", + "cid": 40266, + "name": "Compound_40266", + "mw": 260.38 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1SCC#N", + "cid": 40267, + "name": "Compound_40267", + "mw": 222.27 + }, + { + "smiles": "CC(CC#N)SC1=CC=CC=C1OC(=O)NC", + "cid": 40268, + "name": "Compound_40268", + "mw": 250.32 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1SCC(=O)N(C)C", + "cid": 40269, + "name": "Compound_40269", + "mw": 268.34 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC1=CC=CC=C1.[I-]", + "cid": 40270, + "name": "Compound_40270", + "mw": 349.26 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)CC2=CNC3=CC=CC=C32", + "cid": 40272, + "name": "Compound_40272", + "mw": 250.3 + }, + { + "smiles": "CCOC1=CC(=C(C=C1)OCC)Cl", + "cid": 40273, + "name": "Compound_40273", + "mw": 200.66 + }, + { + "smiles": "CC(C)(C)NCCCN", + "cid": 40274, + "name": "Compound_40274", + "mw": 130.23 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", + "cid": 40275, + "name": "Compound_40275", + "mw": 413.0 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", + "cid": 40276, + "name": "Compound_40276", + "mw": 376.54 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)C[NH+]2CCCCC2.[Cl-]", + "cid": 40277, + "name": "Compound_40277", + "mw": 427.03 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)N(CC)C(=O)OC(C)CN2CCCCC2", + "cid": 40278, + "name": "Compound_40278", + "mw": 390.57 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 40279, + "name": "Compound_40279", + "mw": 342.87 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 40280, + "name": "Compound_40280", + "mw": 306.41 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 40281, + "name": "Compound_40281", + "mw": 370.92 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 40282, + "name": "Compound_40282", + "mw": 334.46 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)N(C)C(=O)OCCN2CCCCC2.Cl", + "cid": 40283, + "name": "Compound_40283", + "mw": 356.89 + }, + { 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"cid": 40291, + "name": "Compound_40291", + "mw": 564.35 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl", + "cid": 40292, + "name": "Compound_40292", + "mw": 520.39 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(C)C(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 40293, + "name": "Compound_40293", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(C)C(=O)OCCN2CCCCC2", + "cid": 40294, + "name": "Compound_40294", + "mw": 348.49 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 40295, + "name": "Compound_40295", + "mw": 398.98 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)N(CC)C(=O)OCCN2CCCCC2", + "cid": 40296, + "name": "Compound_40296", + "mw": 362.51 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH+]1C)O)OC.[Cl-]", + "cid": 40297, + "name": "Compound_40297", + "mw": 243.73 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C)O)OC", + "cid": 40298, + "name": "Compound_40298", + "mw": 207.27 + }, + { + "smiles": "CC(C)(C)C1=NNC(=O)NC1=O", + "cid": 40299, + "name": "Compound_40299", + "mw": 169.18 + }, + { + "smiles": "CCC1=CC2=CC3=CC=CC=C3C=C2C=C1", + "cid": 40300, + "name": "Compound_40300", + "mw": 206.29 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CSC(=N2)N.O.Br", + "cid": 40301, + "name": "Compound_40301", + "mw": 275.17 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CSC(=N2)N", + "cid": 40302, + "name": "Compound_40302", + "mw": 176.24 + }, + { + "smiles": "CC(C)C(C(=O)CC(C)CCC(=O)C1=COC=C1)O", + "cid": 40303, + "name": "Compound_40303", + "mw": 266.34 + }, + { + "smiles": "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC.[Cl-]", + "cid": 40304, + "name": "Compound_40304", + "mw": 385.85 + }, + { + "smiles": "CC(C)C=CC1=CC(=CC(=C1O)C=CC(C)C)C=O", + "cid": 40306, + "name": "Compound_40306", + "mw": 258.36 + }, + { + "smiles": "CC1(CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C)C", + "cid": 40307, + "name": "Compound_40307", + "mw": 302.46 + }, + { + "smiles": "COC1=CC=CC=C1CBr", + "cid": 40308, + "name": "Compound_40308", + "mw": 201.06 + }, + { + "smiles": "C[N+](C)(C)CC1CCCO1.[I-]", + "cid": 40309, + "name": "Compound_40309", + "mw": 271.14 + }, + { + "smiles": "CC(C)COC(=O)N(CO)CO", + "cid": 40311, + "name": "Compound_40311", + "mw": 177.2 + }, + { + "smiles": "CC(C(=O)O)NC(=O)N(CCCl)N=O", + "cid": 40312, + "name": "Compound_40312", + "mw": 223.62 + }, + { + "smiles": "CC(C)(C(=O)O)NC(=O)N(CCCl)N=O", + "cid": 40313, + "name": "Compound_40313", + "mw": 237.64 + }, + { + "smiles": "CN1C(SC2=C1C=C(C=C2)CC(=O)O)C3=CC=CC=C3", + "cid": 40314, + "name": "Compound_40314", + "mw": 285.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CCC(=O)O", + "cid": 40315, + "name": "Compound_40315", + "mw": 283.35 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3)C(=O)O", + "cid": 40316, + "name": "Compound_40316", + "mw": 283.35 + }, + { + "smiles": "CCC(CO)N(CCN(C(CC)CO)N=O)N=O", + "cid": 40317, + "name": "Compound_40317", + "mw": 262.31 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)N(CCCl)N=O", + "cid": 40318, + "name": "Compound_40318", + "mw": 299.71 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 40319, + "name": "Compound_40319", + "mw": 273.55 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N", + "cid": 40320, + "name": "Compound_40320", + "mw": 237.26 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)C2=NC3=C(O2)N=CC=C3", + "cid": 40321, + "name": "Compound_40321", + "mw": 221.22 + }, + { + "smiles": "C1=CC=C(C(=C1)C#N)C2=NC3=C(O2)C=CC=N3", + "cid": 40322, + "name": "Compound_40322", + "mw": 221.22 + }, + { + "smiles": "C1C(O1)CCCC2C(O2)CC3CO3", + "cid": 40323, + "name": "Compound_40323", + "mw": 184.23 + }, + { + "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 40324, + "name": "Compound_40324", + "mw": 379.28 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 40325, + "name": "Compound_40325", + "mw": 379.28 + }, + { + "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 40326, + "name": "Compound_40326", + "mw": 391.29 + }, + { + "smiles": "COC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51", + "cid": 40327, + "name": "Compound_40327", + "mw": 282.34 + }, + { + "smiles": "CCCCCCCCCCCC=CCCCCC(=O)OC", + "cid": 40328, + "name": "Compound_40328", + "mw": 296.5 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O.[Cl-]", + "cid": 40329, + "name": "Compound_40329", + "mw": 460.0 + }, + { + "smiles": "CCCCN(CCCC)CC(C1=C2C(=C3C=C(C=CC3=C1)C(F)(F)F)C=CS2)O", + "cid": 40330, + "name": "Compound_40330", + "mw": 423.54 + }, + { + "smiles": "CN(C)C1CC(=C(C2=CC=CC=C12)C3=CC=CC=C3)S(=O)(=O)O", + "cid": 40331, + "name": "Compound_40331", + "mw": 329.42 + }, + { + "smiles": "C[NH+](C)[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC=CC=C3.[Cl-]", + "cid": 40332, + "name": "Compound_40332", + "mw": 287.83 + }, + { + "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", + "cid": 40334, + "name": "Compound_40334", + "mw": 312.84 + }, + { + "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", + "cid": 40335, + "name": "Compound_40335", + "mw": 276.38 + }, + { + "smiles": "C[NH+](C)[C@@H]1CCC(C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C.[Cl-]", + "cid": 40336, + "name": "Compound_40336", + "mw": 358.91 + }, + { + "smiles": "CN(C)C1CCC(C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C", + "cid": 40337, + "name": "Compound_40337", + "mw": 322.45 + }, + { + "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC.[Cl-]", + "cid": 40338, + "name": "Compound_40338", + "mw": 345.87 + }, + { + "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC", + "cid": 40339, + "name": "Compound_40339", + "mw": 309.41 + }, + { + "smiles": "CCCCCCCC=CCCCCCCCCCC(=O)OC", + "cid": 40340, + "name": "Compound_40340", + "mw": 310.52 + }, + { + "smiles": "C1=CC(=CC(=C1)I)C(=O)NCC(=O)O", + "cid": 40341, + "name": "Compound_40341", + "mw": 305.07 + }, + { + "smiles": "CC(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.Cl", + "cid": 40342, + "name": "Compound_40342", + "mw": 383.96 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3F", + "cid": 40344, + "name": "Compound_40344", + "mw": 318.74 + }, + { + "smiles": "CC[NH2+]CCC1(OC2=CC=CC=C2O1)C.[Cl-]", + "cid": 40345, + "name": "Compound_40345", + "mw": 243.73 + }, + { + "smiles": "CCNCCC1(OC2=CC=CC=C2O1)C", + "cid": 40346, + "name": "Compound_40346", + "mw": 207.27 + }, + { + "smiles": "CCN(CC)CCNCCC1OC2=CC=CC=C2O1", + "cid": 40348, + "name": "Compound_40348", + "mw": 264.37 + }, + { + "smiles": "CCC1(OC2=CC=CC=C2O1)CCNCCN(CC)CC", + "cid": 40350, + "name": "Compound_40350", + "mw": 292.42 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CC[NH+](C)C.[Cl-].[Cl-]", + "cid": 40351, + "name": "Compound_40351", + "mw": 323.26 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCNCCN(C)C", + "cid": 40352, + "name": "Compound_40352", + "mw": 250.34 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+]3CCOCC3.[Cl-]", + "cid": 40353, + "name": "Compound_40353", + "mw": 285.77 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCN3CCOCC3", + "cid": 40354, + "name": "Compound_40354", + "mw": 249.31 + }, + { + "smiles": "CC(C)NCCC1(OC2=CC=CC=C2O1)C", + "cid": 40356, + "name": "Compound_40356", + "mw": 221.3 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+]3CCN(CC3)C.[Cl-]", + "cid": 40357, + "name": "Compound_40357", + "mw": 298.81 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCN3CCN(CC3)C", + "cid": 40358, + "name": "Compound_40358", + "mw": 262.35 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCN(CCO)CCO", + "cid": 40359, + "name": "Compound_40359", + "mw": 267.32 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CC3=CC=CC=C3.[Cl-]", + "cid": 40360, + "name": "Compound_40360", + "mw": 305.8 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCNCC3=CC=CC=C3", + "cid": 40361, + "name": "Compound_40361", + "mw": 269.34 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]CCC1(OC2=C(O1)C=C(C=C2)Cl)C.[Cl-].[Cl-]", + "cid": 40362, + "name": "Compound_40362", + "mw": 385.76 + }, + { + "smiles": "CCN(CC)CCNCCC1(OC2=C(O1)C=C(C=C2)Cl)C", + "cid": 40363, + "name": "Compound_40363", + "mw": 312.84 + }, + { + "smiles": "CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])CC[NH+]3CCOCC3.[Cl-]", + "cid": 40364, + "name": "Compound_40364", + "mw": 330.77 + }, + { + "smiles": "CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])CCN3CCOCC3", + "cid": 40365, + "name": "Compound_40365", + "mw": 294.31 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]CCC1(OC2=CC(=C(C=C2O1)Br)Br)C.[Cl-].[Cl-]", + "cid": 40366, + "name": "Compound_40366", + "mw": 509.11 + }, + { + "smiles": "CCN(CC)CCNCCC1(OC2=CC(=C(C=C2O1)Br)Br)C", + "cid": 40367, + "name": "Compound_40367", + "mw": 436.19 + }, + { + "smiles": "CCN(CC)CCNCC1(OC2=CC=CC=C2O1)C", + "cid": 40369, + "name": "Compound_40369", + "mw": 264.37 + }, + { + "smiles": "CCN(CC)CCNCCC1(OC2=CC=CC=C2O1)C", + "cid": 40371, + "name": "Compound_40371", + "mw": 278.4 + }, + { + "smiles": "C[NH+](C)CCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.[Cl-]", + "cid": 40372, + "name": "Compound_40372", + "mw": 305.81 + }, + { + "smiles": "CN(C)CCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 40373, + "name": "Compound_40373", + "mw": 269.34 + }, + { + "smiles": "CCN(CC)CCNCCC1(OC2=C(O1)C=C(C=C2)C)C", + "cid": 40375, + "name": "Compound_40375", + "mw": 292.42 + }, + { + "smiles": "CC1(OC2=C(O1)C=C(C=C2)[NH3+])CC[NH+]3CCOCC3.[Cl-].[Cl-]", + "cid": 40376, + "name": "Compound_40376", + "mw": 337.25 + }, + { + "smiles": "CC1(OC2=C(O1)C=C(C=C2)N)CCN3CCOCC3", + "cid": 40377, + "name": "Compound_40377", + "mw": 264.32 + }, + { + "smiles": "CC(C)(C1=CC=C(C=C1)N2CCCCC2)O", + "cid": 40378, + "name": "Compound_40378", + "mw": 219.33 + }, + { + "smiles": "CCCC1=CN=CS1", + "cid": 40379, + "name": "Compound_40379", + "mw": 127.21 + }, + { + "smiles": "CCC1=C(N=CS1)C", + "cid": 40380, + "name": "Compound_40380", + "mw": 127.21 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)N=NN(C)C", + "cid": 40381, + "name": "Compound_40381", + "mw": 191.23 + }, + { + "smiles": "CCC(C)CCCCCC1=CC=C(C=C1)O", + "cid": 40383, + "name": "Compound_40383", + "mw": 220.36 + }, + { + "smiles": "CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCC[NH+](CC)CC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 40384, + "name": "Compound_40384", + "mw": 527.61 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NCC2=NC3=CC=CC=C3N2", + "cid": 40385, + "name": "Compound_40385", + "mw": 267.29 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)C2=CC=CC=C2F)C(=O)O", + "cid": 40387, + "name": "Compound_40387", + "mw": 258.29 + }, + { + "smiles": "C[NH+](C)[C@@H]1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", + "cid": 40388, + "name": "Compound_40388", + "mw": 312.84 + }, + { + "smiles": "CN(C)[C@@H]1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", + "cid": 40389, + "name": "Compound_40389", + "mw": 276.38 + }, + { + "smiles": "CN(C)CCO.C1=CC(=CN=C1)C(=O)O", + "cid": 40390, + "name": "Compound_40390", + "mw": 212.25 + }, + { + "smiles": "C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 40391, + "name": "Compound_40391", + "mw": 308.77 + }, + { + "smiles": "CCN(CC)CCN(C)CCC1(OC2=CC=CC=C2O1)C", + "cid": 40393, + "name": "Compound_40393", + "mw": 292.42 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]CCCC1(OC2=CC3=CC=CC=C3C=C2O1)C.[Cl-].[Cl-]", + "cid": 40394, + "name": "Compound_40394", + "mw": 415.41 + }, + { + "smiles": "CCN(CC)CCNCCCC1(OC2=CC3=CC=CC=C3C=C2O1)C", + "cid": 40395, + "name": "Compound_40395", + "mw": 342.48 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH3+].[Cl-]", + "cid": 40396, + "name": "Compound_40396", + "mw": 215.68 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCN", + "cid": 40397, + "name": "Compound_40397", + "mw": 179.22 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C=CC(=O)Cl)Cl", + "cid": 40398, + "name": "Compound_40398", + "mw": 235.5 + }, + { + "smiles": "C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O", + "cid": 40399, + "name": "Compound_40399", + "mw": 278.22 + }, + { + "smiles": "CC(C)(C)C(C)([C@H]1C[C@@]23CC[C@]1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O", + "cid": 40400, + "name": "Compound_40400", + "mw": 467.65 + }, + { + "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])[O-].O.[Na+]", + "cid": 40401, + "name": "Compound_40401", + "mw": 378.69 + }, + { + "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])O", + "cid": 40402, + "name": "Compound_40402", + "mw": 338.69 + }, + { + "smiles": "CC[NH+](CC)CCC(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2.OS(=O)(=O)[O-]", + "cid": 40405, + "name": "Compound_40405", + "mw": 451.55 + }, + { + "smiles": "CCN(CC)CCC(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2", + "cid": 40406, + "name": "Compound_40406", + "mw": 353.47 + }, + { + "smiles": "C[NH2+]C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 40407, + "name": "Compound_40407", + "mw": 261.75 + }, + { + "smiles": "CNC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 40408, + "name": "Compound_40408", + "mw": 225.29 + }, + { + "smiles": "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3=CC=CC=C3", + "cid": 40409, + "name": "Compound_40409", + "mw": 343.45 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)N(CCO)CCO", + "cid": 40411, + "name": "Compound_40411", + "mw": 242.23 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCl)C=O)O", + "cid": 40412, + "name": "Compound_40412", + "mw": 480.99 + }, + { + "smiles": "CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2", + "cid": 40413, + "name": "Compound_40413", + "mw": 291.35 + }, + { + "smiles": "C1CCN(C1)CCC23CC4CC(C2)CC(C4)C3.Cl", + "cid": 40414, + "name": "Compound_40414", + "mw": 269.86 + }, + { + "smiles": "C1CCN(C1)CCC23CC4CC(C2)CC(C4)C3", + "cid": 40415, + "name": "Compound_40415", + "mw": 233.4 + }, + { + "smiles": "C1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3.Cl", + "cid": 40416, + "name": "Compound_40416", + "mw": 283.89 + }, + { + "smiles": "C1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3", + "cid": 40417, + "name": "Compound_40417", + "mw": 247.43 + }, + { + "smiles": "CN1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3.Cl.Cl", + "cid": 40418, + "name": "Compound_40418", + "mw": 335.36 + }, + { + "smiles": "CN1CCN(CC1)CCC23CC4CC(C2)CC(C4)C3", + "cid": 40419, + "name": "Compound_40419", + "mw": 262.44 + }, + { + "smiles": "C1COCCN1CCC23CC4CC(C2)CC(C4)C3.Cl", + "cid": 40420, + "name": "Compound_40420", + "mw": 285.86 + }, + { + "smiles": "C1COCCN1CCC23CC4CC(C2)CC(C4)C3", + "cid": 40421, + "name": "Compound_40421", + "mw": 249.4 + }, + { + "smiles": "CCNCCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 40422, + "name": "Compound_40422", + "mw": 257.85 + }, + { + "smiles": "CCNCCCC12CC3CC(C1)CC(C3)C2", + "cid": 40423, + "name": "Compound_40423", + "mw": 221.39 + }, + { + "smiles": "CC(C)(C)NCCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 40424, + "name": "Compound_40424", + "mw": 285.9 + }, + { + "smiles": "CC(C)(C)NCCCC12CC3CC(C1)CC(C3)C2", + "cid": 40425, + "name": "Compound_40425", + "mw": 249.44 + }, + { + "smiles": "C1CCN(C1)CCCC23CC4CC(C2)CC(C4)C3.Cl", + "cid": 40426, + "name": "Compound_40426", + "mw": 283.89 + }, + { + "smiles": "C1CCN(C1)CCCC23CC4CC(C2)CC(C4)C3", + "cid": 40427, + "name": "Compound_40427", + "mw": 247.43 + }, + { + "smiles": "C1CCN(CC1)CCCC23CC4CC(C2)CC(C4)C3.Cl", + "cid": 40428, + "name": "Compound_40428", + "mw": 297.91 + }, + { + "smiles": "C1CCN(CC1)CCCC23CC4CC(C2)CC(C4)C3", + "cid": 40429, + "name": "Compound_40429", + "mw": 261.45 + }, + { + "smiles": "CNCCCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 40430, + "name": "Compound_40430", + "mw": 257.85 + }, + { + "smiles": "CNCCCCC12CC3CC(C1)CC(C3)C2", + "cid": 40431, + "name": "Compound_40431", + "mw": 221.39 + }, + { + "smiles": "CN(C)CCCCC12CC3CC(C1)CC(C3)C2.Cl", + "cid": 40432, + "name": "Compound_40432", + "mw": 271.88 + }, + { + "smiles": "CN(C)CCCCC12CC3CC(C1)CC(C3)C2", + "cid": 40433, + "name": "Compound_40433", + "mw": 235.41 + }, + { + "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)N(C)C.Cl", + "cid": 40434, + "name": "Compound_40434", + "mw": 271.88 + }, + { + "smiles": "CC(CCC12CC3CC(C1)CC(C3)C2)N(C)C", + "cid": 40435, + "name": "Compound_40435", + "mw": 235.41 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2Cl.Cl", + "cid": 40436, + "name": "Compound_40436", + "mw": 264.24 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2Cl", + "cid": 40437, + "name": "Compound_40437", + "mw": 227.78 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", + "cid": 40438, + "name": "Compound_40438", + "mw": 305.89 + }, + { + "smiles": "CNCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", + "cid": 40439, + "name": "Compound_40439", + "mw": 269.43 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", + "cid": 40440, + "name": "Compound_40440", + "mw": 319.92 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", + "cid": 40441, + "name": "Compound_40441", + "mw": 283.46 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2Br.Cl", + "cid": 40442, + "name": "Compound_40442", + "mw": 336.74 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2Br", + "cid": 40443, + "name": "Compound_40443", + "mw": 300.28 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", + "cid": 40444, + "name": "Compound_40444", + "mw": 319.92 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", + "cid": 40445, + "name": "Compound_40445", + "mw": 283.46 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4.Cl", + "cid": 40446, + "name": "Compound_40446", + "mw": 333.95 + }, + { + "smiles": "CN(C)CCCC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4", + "cid": 40447, + "name": "Compound_40447", + "mw": 297.49 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)NC.Cl", + "cid": 40448, + "name": "Compound_40448", + "mw": 320.35 + }, + { + "smiles": "CC(CC12CC3(CC(C1)(CC(C3)(C2Cl)C)C)C)NC", + "cid": 40449, + "name": "Compound_40449", + "mw": 283.89 + }, + { + "smiles": "CC(=O)CCCC(C)(C)C=C=CC(=O)C", + "cid": 40450, + "name": "Compound_40450", + "mw": 208.3 + }, + { + "smiles": "C1=C(C(=O)C1=O)O", + "cid": 40452, + "name": "Compound_40452", + "mw": 98.06 + }, + { + "smiles": "C1C(C(=O)N(C1=O)C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O", + "cid": 40453, + "name": "Compound_40453", + "mw": 320.3 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NCC(=O)O)N(CCCl)CCCl", + "cid": 40455, + "name": "Compound_40455", + "mw": 333.22 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC(C)C(=O)O)N(CCCl)CCCl", + "cid": 40457, + "name": "Compound_40457", + "mw": 347.24 + }, + { + "smiles": "CCC[NH+](CCC)C1=C(C=CC(=C1)C(=O)[NH+]2C=C(N=C2)CC(C(=O)O)N)C.[Cl-].[Cl-]", + "cid": 40458, + "name": "Compound_40458", + "mw": 445.39 + }, + { + "smiles": "CCCN(CCC)C1=C(C=CC(=C1)C(=O)N2C=C(N=C2)CC(C(=O)O)N)C", + "cid": 40459, + "name": "Compound_40459", + "mw": 372.47 + }, + { + "smiles": "CCCSC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4NC3=O", + "cid": 40460, + "name": "Compound_40460", + "mw": 452.62 + }, + { + "smiles": "C[NH+]1CCC(=CC1)C(=O)OC.[Cl-]", + "cid": 40461, + "name": "Compound_40461", + "mw": 191.66 + }, + { + "smiles": "CN1CCC(=CC1)C(=O)OC", + "cid": 40462, + "name": "Compound_40462", + "mw": 155.2 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 40463, + "name": "Compound_40463", + "mw": 391.29 + }, + { + "smiles": "CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[O-]Cl(=O)(=O)=O", + "cid": 40464, + "name": "Compound_40464", + "mw": 403.82 + }, + { + "smiles": "CC1CC(C23CC(C(C(O2)C(C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C", + "cid": 40465, + "name": "Compound_40465", + "mw": 671.62 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N[N+](=O)[O-])Cl", + "cid": 40466, + "name": "Compound_40466", + "mw": 214.61 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 40467, + "name": "Compound_40467", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2Cl)Cl)Cl", + "cid": 40468, + "name": "Compound_40468", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl", + "cid": 40469, + "name": "Compound_40469", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", + "cid": 40470, + "name": "Compound_40470", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 40471, + "name": "Compound_40471", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40472, + "name": "Compound_40472", + "mw": 395.33 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40473, + "name": "Compound_40473", + "mw": 360.88 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40474, + "name": "Compound_40474", + "mw": 395.33 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 40475, + "name": "Compound_40475", + "mw": 395.33 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 40476, + "name": "Compound_40476", + "mw": 395.33 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40477, + "name": "Compound_40477", + "mw": 395.33 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40478, + "name": "Compound_40478", + "mw": 395.33 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 40479, + "name": "Compound_40479", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40480, + "name": "Compound_40480", + "mw": 429.77 + }, + { + "smiles": "C1=C(C=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40481, + "name": "Compound_40481", + "mw": 395.33 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 40482, + "name": "Compound_40482", + "mw": 429.77 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 40483, + "name": "Compound_40483", + "mw": 429.77 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40484, + "name": "Compound_40484", + "mw": 464.22 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40485, + "name": "Compound_40485", + "mw": 429.77 + }, + { + "smiles": "C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC", + "cid": 40486, + "name": "Compound_40486", + "mw": 523.63 + }, + { + "smiles": "CCCCOP(=O)(N(C)C1=CC=CC=C1)OCCCC", + "cid": 40487, + "name": "Compound_40487", + "mw": 299.35 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)(C2)CCN(C)C.Cl.Cl", + "cid": 40488, + "name": "Compound_40488", + "mw": 351.41 + }, + { + "smiles": "CN(C)CCC12CC3CC(C1)CC(C3)(C2)CCN(C)C", + "cid": 40489, + "name": "Compound_40489", + "mw": 278.48 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)N(C)C)N(C)C.Cl.Cl", + "cid": 40490, + "name": "Compound_40490", + "mw": 379.46 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)N(C)C)N(C)C", + "cid": 40491, + "name": "Compound_40491", + "mw": 306.54 + }, + { + "smiles": "CC1=NN(C(=C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)[O-])[O-])[O-])C4=CC(=CC=C4)S(=O)(=O)[O-].[Na+].[Cr+3]", + "cid": 40492, + "name": "Compound_40492", + "mw": 575.46 + }, + { + "smiles": "CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O", + "cid": 40493, + "name": "Compound_40493", + "mw": 504.5 + }, + { + "smiles": "C1C(O1)C2=CC=C(C=C2)C#N", + "cid": 40494, + "name": "Compound_40494", + "mw": 145.16 + }, + { + "smiles": "CC(C)C(OC)(OC)OC", + "cid": 40495, + "name": "Compound_40495", + "mw": 148.2 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 40496, + "name": "Compound_40496", + "mw": 360.88 + }, + { + "smiles": "C(C(C(=C(Cl)Cl)Cl)Cl)Cl", + "cid": 40497, + "name": "Compound_40497", + "mw": 228.33 + }, + { + "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)N", + "cid": 40498, + "name": "Compound_40498", + "mw": 331.37 + }, + { + "smiles": "CC(C)C1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O", + "cid": 40499, + "name": "Compound_40499", + "mw": 317.17 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 40500, + "name": "Compound_40500", + "mw": 395.33 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)OC", + "cid": 40502, + "name": "Compound_40502", + "mw": 295.34 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)OC", + "cid": 40503, + "name": "Compound_40503", + "mw": 323.39 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)CN4CCCC4", + "cid": 40504, + "name": "Compound_40504", + "mw": 321.38 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC.[Cl-]", + "cid": 40505, + "name": "Compound_40505", + "mw": 301.82 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC", + "cid": 40506, + "name": "Compound_40506", + "mw": 265.36 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC.[Cl-]", + "cid": 40507, + "name": "Compound_40507", + "mw": 329.87 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=CC3=CC=CC=C3C=C21)OC", + "cid": 40508, + "name": "Compound_40508", + "mw": 293.41 + }, + { + "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)C[NH+]4CCCC4.[Cl-]", + "cid": 40509, + "name": "Compound_40509", + "mw": 327.86 + }, + { + "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)CN4CCCC4", + "cid": 40510, + "name": "Compound_40510", + "mw": 291.39 + }, + { + "smiles": "COC1=C(C2=CC3=CC=CC=C3C=C2C=C1)CN4CCCCC4", + "cid": 40511, + "name": "Compound_40511", + "mw": 305.42 + }, + { + "smiles": "CCCCN(CCCCOC(=O)C)N=O", + "cid": 40512, + "name": "Compound_40512", + "mw": 216.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC(=CC3=C2O)N=O)O", + "cid": 40513, + "name": "Compound_40513", + "mw": 239.23 + }, + { + "smiles": "C1=CC(=CC=C1SSC(Cl)(Cl)Cl)Cl", + "cid": 40514, + "name": "Compound_40514", + "mw": 294.05 + }, + { + "smiles": "C1=CC=C(C=C1)SSC(Cl)(Cl)Cl", + "cid": 40515, + "name": "Compound_40515", + "mw": 259.61 + }, + { + "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl", + "cid": 40517, + "name": "Compound_40517", + "mw": 360.88 + }, + { + "smiles": "C1CN2CC3=CCOC4CC(=[N+]5C6C4C3CC2C61C7=CC=CC=C75)O.[I-]", + "cid": 40518, + "name": "Compound_40518", + "mw": 462.33 + }, + { + "smiles": "CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", + "cid": 40520, + "name": "Compound_40520", + "mw": 363.82 + }, + { + "smiles": "CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", + "cid": 40521, + "name": "Compound_40521", + "mw": 335.76 + }, + { + "smiles": "CC(=O)OC1CCCCN(C1)C", + "cid": 40522, + "name": "Compound_40522", + "mw": 171.24 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2O.Cl", + "cid": 40523, + "name": "Compound_40523", + "mw": 259.82 + }, + { + "smiles": "CNCCCC12CC3CC(C1)CC(C3)C2O", + "cid": 40524, + "name": "Compound_40524", + "mw": 223.36 + }, + { + "smiles": "CCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", + "cid": 40525, + "name": "Compound_40525", + "mw": 303.32 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2OC3=CC=CC=C3S2)C(=O)O", + "cid": 40526, + "name": "Compound_40526", + "mw": 286.35 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-]", + "cid": 40527, + "name": "Compound_40527", + "mw": 393.55 + }, + { + "smiles": "C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O.Cl", + "cid": 40529, + "name": "Compound_40529", + "mw": 549.96 + }, + { + "smiles": "C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O", + "cid": 40530, + "name": "Compound_40530", + "mw": 513.5 + }, + { + "smiles": "C[N+]1=CC=CC=C1C2=CC=CC=C2.[I-]", + "cid": 40531, + "name": "Compound_40531", + "mw": 297.14 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC(=C(C=C3)Cl)Cl)CC2.[Cl-]", + "cid": 40533, + "name": "Compound_40533", + "mw": 348.75 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC(=C(C=C3)Cl)Cl)CC2", + "cid": 40534, + "name": "Compound_40534", + "mw": 312.28 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Cl)CC2.[Cl-]", + "cid": 40535, + "name": "Compound_40535", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Cl)CC2", + "cid": 40536, + "name": "Compound_40536", + "mw": 277.84 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=CC=C3)CC2.[Cl-]", + "cid": 40537, + "name": "Compound_40537", + "mw": 279.86 + }, + { + "smiles": "CN(C)CC1C2CCC(C1C3=CC=CC=C3)CC2", + "cid": 40538, + "name": "Compound_40538", + "mw": 243.39 + }, + { + "smiles": "C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1", + "cid": 40539, + "name": "Compound_40539", + "mw": 189.13 + }, + { + "smiles": "C1CC(OC1)COCCOCCO", + "cid": 40540, + "name": "Compound_40540", + "mw": 190.24 + }, + { + "smiles": "CC(=O)C1=CC2=C(O1)C=C(C=C2)OC", + "cid": 40541, + "name": "Compound_40541", + "mw": 190.2 + }, + { + "smiles": "C1=CC(=CC=C1NN=C[N+](=O)[O-])Cl", + "cid": 40542, + "name": "Compound_40542", + "mw": 199.6 + }, + { + "smiles": "CC(C)OC(=O)NC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40543, + "name": "Compound_40543", + "mw": 282.55 + }, + { + "smiles": "C(C1(C2C(C(C1(C(C2(Cl)Cl)Cl)C(Cl)Cl)Cl)Cl)CCl)Cl", + "cid": 40544, + "name": "Compound_40544", + "mw": 448.26 + }, + { + "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C=CC(=C4)F", + "cid": 40545, + "name": "Compound_40545", + "mw": 267.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=C(C=C4)F", + "cid": 40546, + "name": "Compound_40546", + "mw": 253.3 + }, + { + "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C=C(C=C4)F", + "cid": 40547, + "name": "Compound_40547", + "mw": 267.33 + }, + { + "smiles": "CC1=C2CSC3=C(C2=NC4=CC=CC=C14)C=CC(=C3)F", + "cid": 40548, + "name": "Compound_40548", + "mw": 281.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=CC(=C4)F", + "cid": 40549, + "name": "Compound_40549", + "mw": 253.3 + }, + { + "smiles": "C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C(=CC=C4)F", + "cid": 40550, + "name": "Compound_40550", + "mw": 267.33 + }, + { + "smiles": "CC1=C2CSC3=C(C2=NC4=CC=CC=C14)C=CC=C3F", + "cid": 40551, + "name": "Compound_40551", + "mw": 281.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CSC4=C(C3=N2)C=CC=C4F", + "cid": 40552, + "name": "Compound_40552", + "mw": 253.3 + }, + { + "smiles": "CN(C)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", + "cid": 40553, + "name": "Compound_40553", + "mw": 313.79 + }, + { + "smiles": "C1COCC[NH+]1CN(C(=O)C2=CC=CC=C2)O.[Cl-]", + "cid": 40554, + "name": "Compound_40554", + "mw": 272.73 + }, + { + "smiles": "CCC(=C)Cl", + "cid": 40555, + "name": "Compound_40555", + "mw": 90.55 + }, + { + "smiles": "CCCOC(CBr)C1=CC=CC=C1", + "cid": 40556, + "name": "Compound_40556", + "mw": 243.14 + }, + { + "smiles": "CCOC(=O)C(=O)NP(=O)(OC)SC", + "cid": 40557, + "name": "Compound_40557", + "mw": 241.2 + }, + { + "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CN=[N+]=[N-])O)O)O)O)N=[N+]=[N-]", + "cid": 40558, + "name": "Compound_40558", + "mw": 232.2 + }, + { + "smiles": "C1CC[NH+](CC1)CC(C(C(C(C[NH+]2CCCCC2)O)O)O)O.[Cl-].[Cl-]", + "cid": 40559, + "name": "Compound_40559", + "mw": 389.36 + }, + { + "smiles": "C1CCN(CC1)CC(C(C(C(CN2CCCCC2)O)O)O)O", + "cid": 40560, + "name": "Compound_40560", + "mw": 316.44 + }, + { + "smiles": "C1COCC[NH+]1CC(C(C(C(C[NH+]2CCOCC2)O)O)O)O.[Cl-].[Cl-]", + "cid": 40561, + "name": "Compound_40561", + "mw": 393.31 + }, + { + "smiles": "C1COCCN1CC(C(C(C(CN2CCOCC2)O)O)O)O", + "cid": 40562, + "name": "Compound_40562", + "mw": 320.39 + }, + { + "smiles": "C[NH+](C)CC(C(C(C(C[NH+](C)C)O)O)O)O.[Cl-].[Cl-]", + "cid": 40563, + "name": "Compound_40563", + "mw": 309.23 + }, + { + "smiles": "CN(C)CC(C(C(C(CN(C)C)O)O)O)O", + "cid": 40564, + "name": "Compound_40564", + "mw": 236.31 + }, + { + "smiles": "CC[NH+](CC)CC(C(C(C(C[NH+](CC)CC)O)O)O)O.[Cl-].[Cl-]", + "cid": 40565, + "name": "Compound_40565", + "mw": 365.34 + }, + { + "smiles": "CCN(CC)CC(C(C(C(CN(CC)CC)O)O)O)O", + "cid": 40566, + "name": "Compound_40566", + "mw": 292.42 + }, + { + "smiles": "CN(C)CCCNC1=C2C(=C(C=C1)NCCCN(C)C)C(=O)C3=CC=CC=C3C2=O", + "cid": 40567, + "name": "Compound_40567", + "mw": 408.55 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=CC=CC=C4C3=N1.CS(=O)(=O)[O-]", + "cid": 40568, + "name": "Compound_40568", + "mw": 433.6 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC", + "cid": 40569, + "name": "Compound_40569", + "mw": 256.3 + }, + { + "smiles": "CC(=NO)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 40570, + "name": "Compound_40570", + "mw": 225.24 + }, + { + "smiles": "COC(=O)N1CC2CCCC(C1)C2(C3=CC=CC=C3)OC", + "cid": 40573, + "name": "Compound_40573", + "mw": 289.38 + }, + { + "smiles": "CCOC(=O)N1CC2CCCC(C1)C2(C3=CC=CC=C3)OC", + "cid": 40574, + "name": "Compound_40574", + "mw": 303.4 + }, + { + "smiles": "CCOC(=O)N1CC2CCCC(C1)C2(C3=CC(=CC=C3)OC)OC", + "cid": 40575, + "name": "Compound_40575", + "mw": 333.43 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)CNC=O)C3=CC=CC=C31", + "cid": 40576, + "name": "Compound_40576", + "mw": 238.29 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)C(C)NC=O)C3=CC=CC=C31", + "cid": 40577, + "name": "Compound_40577", + "mw": 266.34 + }, + { + "smiles": "CCCN1C2=C(C=C(C=C2)C(C)NC=O)C3=CC=CC=C31", + "cid": 40578, + "name": "Compound_40578", + "mw": 280.37 + }, + { + "smiles": "CCN1C2=C(C=C(C=C2)C(C3=CC=CC=C3)NC=O)C4=CC=CC=C41", + "cid": 40579, + "name": "Compound_40579", + "mw": 328.42 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NC4=CC=CC=C4", + "cid": 40580, + "name": "Compound_40580", + "mw": 227.35 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NCC4=CC=CC=C4.Cl", + "cid": 40581, + "name": "Compound_40581", + "mw": 277.84 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NCC4=CC=CC=C4", + "cid": 40582, + "name": "Compound_40582", + "mw": 241.38 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", + "cid": 40585, + "name": "Compound_40585", + "mw": 505.21 + }, + { + "smiles": "CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O", + "cid": 40586, + "name": "Compound_40586", + "mw": 302.28 + }, + { + "smiles": "CC1[C@@]2(C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O", + "cid": 40587, + "name": "Compound_40587", + "mw": 320.3 + }, + { + "smiles": "CCC(CC=C)(CC=C)O", + "cid": 40588, + "name": "Compound_40588", + "mw": 140.23 + }, + { + "smiles": "CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl", + "cid": 40589, + "name": "Compound_40589", 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"CNCCC1=CSC2=CC=CC=C21", + "cid": 40599, + "name": "Compound_40599", + "mw": 191.3 + }, + { + "smiles": "C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O", + "cid": 40600, + "name": "Compound_40600", + "mw": 454.53 + }, + { + "smiles": "C1=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 40601, + "name": "Compound_40601", + "mw": 273.12 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#CC#CCCO)(C2=CC=CC=C2)O", + "cid": 40602, + "name": "Compound_40602", + "mw": 276.33 + }, + { + "smiles": "CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC.C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O", + "cid": 40603, + "name": "Compound_40603", + "mw": 534.61 + }, + { + "smiles": "CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)C=O", + "cid": 40604, + "name": "Compound_40604", + "mw": 236.22 + }, + { + "smiles": "CC(=O)NC1=NN=C(S1)SC2=NC=NC3=C2NC=N3", + "cid": 40605, + "name": "Compound_40605", + "mw": 293.34 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 40606, + "name": "Compound_40606", + "mw": 214.22 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=CC=C3)OC", + "cid": 40608, + "name": "Compound_40608", + "mw": 383.47 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=CC=C3Cl)OC", + "cid": 40609, + "name": "Compound_40609", + "mw": 417.92 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC=C(C=C3)Cl)OC", + "cid": 40610, + "name": "Compound_40610", + "mw": 417.92 + }, + { + "smiles": "COC1=CC=C(C=C1)C=NN=C2N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC", + "cid": 40611, + "name": "Compound_40611", + "mw": 413.5 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCN2C(=O)CSC2=NN=CC3=CC(=C(C=C3)OC)OC)OC", + "cid": 40612, + "name": "Compound_40612", + "mw": 443.53 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=NN=C2N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC", + "cid": 40613, + "name": "Compound_40613", + "mw": 426.54 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OC1=C(C(=O)C2=CC=CC=C21)C3=C(C=C(C=C3C)C)C", + "cid": 40615, + "name": "Compound_40615", + "mw": 446.63 + }, + { + "smiles": "C1CC(=O)C=C1Cl", + "cid": 40616, + "name": "Compound_40616", + "mw": 116.55 + }, + { + "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC)OCC", + "cid": 40617, + "name": "Compound_40617", + "mw": 355.58 + }, + { + "smiles": "CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", + "cid": 40618, + "name": "Compound_40618", + "mw": 303.14 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Co+2]", + "cid": 40619, + "name": "Compound_40619", + "mw": 248.06 + }, + { + "smiles": "C[NH+]1CCC2=CC=CC=C2C1.[Cl-]", + "cid": 40620, + "name": "Compound_40620", + "mw": 183.68 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Zn+2]", + "cid": 40621, + "name": "Compound_40621", + "mw": 254.51 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Pb+2]", + "cid": 40622, + "name": "Compound_40622", + "mw": 396.32 + }, + { + "smiles": "C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Hg+2]", + "cid": 40623, + "name": "Compound_40623", + "mw": 389.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)N=O)O", + "cid": 40624, + "name": "Compound_40624", + "mw": 189.17 + }, + { + "smiles": "CS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(=O)(=O)C", + "cid": 40625, + "name": "Compound_40625", + "mw": 284.36 + }, + { + "smiles": "CSC1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl", + "cid": 40626, + "name": "Compound_40626", + "mw": 272.78 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)O)Cl", + "cid": 40627, + "name": "Compound_40627", + "mw": 262.69 + }, + { + "smiles": "C1=CC=C(C=C1)C2C=CC(=O)O2", + "cid": 40628, + "name": "Compound_40628", + "mw": 160.17 + }, + { + "smiles": "C[C@](C1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O", + "cid": 40630, + "name": "Compound_40630", + "mw": 467.65 + }, + { + "smiles": "CCCCCCC(=CC#N)C", + "cid": 40631, + "name": "Compound_40631", + "mw": 151.25 + }, + { + "smiles": "CC1=CN(C(=O)C=C1)C2=CC=CC=C2", + "cid": 40632, + "name": "Compound_40632", + "mw": 185.23 + }, + { + "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)OC", + "cid": 40633, + "name": "Compound_40633", + "mw": 290.75 + }, + { + "smiles": "CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C", + "cid": 40634, + "name": "Compound_40634", + "mw": 250.29 + }, + { + "smiles": "CC(=O)OCN(C(C)(C)C)N=O", + "cid": 40635, + "name": "Compound_40635", + "mw": 174.2 + }, + { + "smiles": "CCCN(C(CC)OC(=O)C)N=O", + "cid": 40636, + "name": "Compound_40636", + "mw": 188.23 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)N(C)N=O", + "cid": 40637, + "name": "Compound_40637", + "mw": 208.22 + }, + { + "smiles": "CC1C(=CC2=CC=CC=C12)C", + "cid": 40638, + "name": "Compound_40638", + "mw": 144.22 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OC(C)C", + "cid": 40640, + "name": "Compound_40640", + "mw": 307.43 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OCC(C)C", + "cid": 40641, + "name": "Compound_40641", + "mw": 321.46 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OCC2=CC=CC=C2", + "cid": 40642, + "name": "Compound_40642", + "mw": 355.48 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN(C)C)C(=O)OC(C)C", + "cid": 40643, + "name": "Compound_40643", + "mw": 365.47 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCN2CCCCC2)C(C)C)C", + "cid": 40644, + "name": "Compound_40644", + "mw": 391.51 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCN2CCCCC2)C(=O)OC(C)C", + "cid": 40645, + "name": "Compound_40645", + "mw": 405.54 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNC(C)C)O)C(=O)OC", + "cid": 40646, + "name": "Compound_40646", + "mw": 323.43 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNCC#C)O)C(=O)OC", + "cid": 40647, + "name": "Compound_40647", + "mw": 319.4 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN(C)C)O)C(=O)OC", + "cid": 40648, + "name": "Compound_40648", + "mw": 309.41 + }, + { + "smiles": "CCN(CC)CC(COC1=C(C=CC(=C1C(=O)OC)C)C(C)C)O", + "cid": 40649, + "name": "Compound_40649", + "mw": 337.46 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCOCC2)O)C(=O)OC", + "cid": 40650, + "name": "Compound_40650", + "mw": 351.44 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)C)O)C(=O)OC", + "cid": 40651, + "name": "Compound_40651", + "mw": 364.49 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OC(C)CN(C)C)C(=O)OC", + "cid": 40652, + "name": "Compound_40652", + "mw": 351.44 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCCN(C)C)C(=O)OC", + "cid": 40653, + "name": "Compound_40653", + "mw": 351.44 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)N)C(=O)OC", + "cid": 40654, + "name": "Compound_40654", + "mw": 265.31 + }, + { + "smiles": "CCN(CC)C(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", + "cid": 40655, + "name": "Compound_40655", + "mw": 321.42 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)NCCN(C)C)C(=O)OC", + "cid": 40656, + "name": "Compound_40656", + "mw": 336.43 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", + "cid": 40657, + "name": "Compound_40657", + "mw": 364.49 + }, + { + "smiles": "CCN(CC)CCCNC(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C", + "cid": 40658, + "name": "Compound_40658", + "mw": 378.51 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)OCCCN(C)C)C(=O)OC(C)C", + "cid": 40659, + "name": "Compound_40659", + "mw": 379.5 + }, + { + "smiles": "CCCOC1=C(C=CC(=C1C(=O)O)C)C(C)C", + "cid": 40660, + "name": "Compound_40660", + "mw": 236.31 + }, + { + "smiles": "CC[N+](CC)(CC)CCNC(=O)C.[I-]", + "cid": 40661, + "name": "Compound_40661", + "mw": 314.21 + }, + { + "smiles": "CCC(CN(C)C)C(=O)C1=CC=CC=C1", + "cid": 40664, + "name": "Compound_40664", + "mw": 205.3 + }, + { + "smiles": "CC(C)(CN(C)C)C(C1=CC=C(C=C1)Cl)O", + "cid": 40665, + "name": "Compound_40665", + "mw": 241.76 + }, + { + "smiles": "CC(C)(CN(C)C)C(C1=CC=C(C=C1)C2CCCCC2)O", + "cid": 40666, + "name": "Compound_40666", + "mw": 289.46 + }, + { + "smiles": "CCCC(CCC)C[NH2+]CC1=CC=CC=C1.[Cl-]", + "cid": 40669, + "name": "Compound_40669", + "mw": 255.83 + }, + { + "smiles": "CCCC(CCC)CNCC1=CC=CC=C1", + "cid": 40670, + "name": "Compound_40670", + "mw": 219.37 + }, + { + "smiles": "CCOC(=O)C1=C([NH+](C(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C)C.[I-]", + "cid": 40671, + "name": "Compound_40671", + "mw": 472.32 + }, + { + "smiles": "CCOC(=O)C1=C(N(C(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C)C", + "cid": 40672, + "name": "Compound_40672", + "mw": 344.41 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42.[Cl-]", + "cid": 40673, + "name": "Compound_40673", + "mw": 441.98 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 40674, + "name": "Compound_40674", + "mw": 405.52 + }, + { + "smiles": "CCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(O)(O)[O-]", + "cid": 40675, + "name": "Compound_40675", + "mw": 532.64 + }, + { + "smiles": "CCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", + "cid": 40676, + "name": "Compound_40676", + "mw": 434.52 + }, + { + "smiles": "CS(O)(O)O", + "cid": 40677, + "name": "Compound_40677", + "mw": 98.12 + }, + { + "smiles": "CCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", + "cid": 40678, + "name": "Compound_40678", + "mw": 544.66 + }, + { + "smiles": "CCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", + "cid": 40679, + "name": "Compound_40679", + "mw": 448.55 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", + "cid": 40680, + "name": "Compound_40680", + "mw": 462.58 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC=C(C=C1)N=C2C3=C(C=C(C=C3)NC(=O)C)[NH2+]C4=CC=CC=C42.CS(=O)(=O)[O-]", + "cid": 40681, + "name": "Compound_40681", + "mw": 558.68 + }, + { + "smiles": "CCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", + "cid": 40682, + "name": "Compound_40682", + "mw": 572.71 + }, + { + "smiles": "CCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", + "cid": 40683, + "name": "Compound_40683", + "mw": 476.6 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C", + "cid": 40684, + "name": "Compound_40684", + "mw": 490.63 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C.CS(=O)(=O)[O-]", + "cid": 40685, + "name": "Compound_40685", + "mw": 586.74 + }, + { + "smiles": "CC(=O)NC1=CC2=NC3=CC=CC=C3C(=C2C=C1)[NH2+]C4=CC=C(C=C4)NS(=O)(=O)C.CS(=O)(=O)[O-]", + "cid": 40686, + "name": "Compound_40686", + "mw": 516.6 + }, + { + "smiles": "CC(=O)NC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)NS(=O)(=O)C", + "cid": 40687, + "name": "Compound_40687", + "mw": 420.49 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC5=CC=CC=C5C=C4C3=O", + "cid": 40688, + "name": "Compound_40688", + "mw": 280.33 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=CC=CC=N5)CC[C@]34C", + "cid": 40690, + "name": "Compound_40690", + "mw": 380.53 + }, + { + "smiles": "CCCC(C)C1CO1", + "cid": 40691, + "name": "Compound_40691", + "mw": 114.19 + }, + { + "smiles": "C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O", + "cid": 40692, + "name": "Compound_40692", + "mw": 378.32 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNCC#C)O)C(C)C)C", + "cid": 40693, + "name": "Compound_40693", + "mw": 333.43 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(=O)OCCCN(C)C)C(C)C)C", + "cid": 40695, + "name": "Compound_40695", + "mw": 365.47 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CNC(C)C)O)C(=O)OC(C)C", + "cid": 40696, + "name": "Compound_40696", + "mw": 351.49 + }, + { + "smiles": "CCCCOC(=O)C1=C(C=CC(=C1OCCN(C)C)C(C)C)C", + "cid": 40697, + "name": "Compound_40697", + "mw": 321.46 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNC)O)C(C)C)C", + "cid": 40698, + "name": "Compound_40698", + "mw": 309.41 + }, + { + "smiles": "CCOC(=O)C1=C(C=CC(=C1OCC(CNC(C)C)O)C(C)C)C", + "cid": 40699, + "name": "Compound_40699", + "mw": 337.46 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(=O)NCCCN(C)C)C(=O)OC", + "cid": 40700, + "name": "Compound_40700", + "mw": 350.46 + }, + { + "smiles": "CC[N+](C)(CC)CCOCCC1CCC2CC1C2(C)C.[I-]", + "cid": 40701, + "name": "Compound_40701", + "mw": 409.4 + }, + { + "smiles": "CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]", + "cid": 40703, + "name": "Compound_40703", + "mw": 591.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NO)C2=CC=CS2", + "cid": 40705, + "name": "Compound_40705", + "mw": 203.27 + }, + { + "smiles": "CCOC(=O)C(C)(C(=O)OCC)C(C)(C)C", + "cid": 40706, + "name": "Compound_40706", + "mw": 230.3 + }, + { + "smiles": "CC(=C1C2C1CCCC2)C", + "cid": 40707, + "name": "Compound_40707", + "mw": 136.24 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC.[I-]", + "cid": 40709, + "name": "Compound_40709", + "mw": 293.15 + }, + { + "smiles": "C1C(=O)N(CN1C2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N)Cl", + "cid": 40711, + "name": "Compound_40711", + "mw": 351.82 + }, + { + "smiles": "C1C(=O)N(CN1C2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N)Br", + "cid": 40712, + "name": "Compound_40712", + "mw": 396.27 + }, + { + "smiles": "C=C(COC1=CC=CC=C1)Cl", + "cid": 40713, + "name": "Compound_40713", + "mw": 168.62 + }, + { + "smiles": "CCN(CC)CCCC#CCO", + "cid": 40714, + "name": "Compound_40714", + "mw": 169.27 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC#CCO.[I-]", + "cid": 40715, + "name": "Compound_40715", + "mw": 325.23 + }, + { + "smiles": "CCC(C)(C#CCCC[N+](CC)(CC)CC)O.[I-]", + "cid": 40717, + "name": "Compound_40717", + "mw": 367.31 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC#CC(C1=CC=CC=C1)O.[I-]", + "cid": 40719, + "name": "Compound_40719", + "mw": 401.33 + }, + { + "smiles": "C1CC[NH+](CC1)CCCC#CCO.[Cl-]", + "cid": 40721, + "name": "Compound_40721", + "mw": 217.74 + }, + { + "smiles": "C1CCN(CC1)CCCC#CCO", + "cid": 40722, + "name": "Compound_40722", + "mw": 181.28 + }, + { + "smiles": "CCCC#CC(C)(CC[NH+](CC)CC)O.[Cl-]", + "cid": 40723, + "name": "Compound_40723", + "mw": 247.81 + }, + { + "smiles": "CCCC#CC(C)(CCN(CC)CC)O", + "cid": 40724, + "name": "Compound_40724", + "mw": 211.35 + }, + { + "smiles": "CCCC#CC(C)(CC[NH+]1CCCCC1)O.[Cl-]", + "cid": 40725, + "name": "Compound_40725", + "mw": 259.82 + }, + { + "smiles": "CCCC#CC(C)(CCN1CCCCC1)O", + "cid": 40726, + "name": "Compound_40726", + "mw": 223.36 + }, + { + "smiles": "C1CC[NH+](CC1)CCCC#CC(C2=CC=CC=C2)O.[Cl-]", + "cid": 40727, + "name": "Compound_40727", + "mw": 293.84 + }, + { + "smiles": "C1CCN(CC1)CCCC#CC(C2=CC=CC=C2)O", + "cid": 40728, + "name": "Compound_40728", + "mw": 257.38 + }, + { + "smiles": "C1=CC(=CC(=C1)O)C(C#N)O", + "cid": 40729, + "name": "Compound_40729", + "mw": 149.15 + }, + { + "smiles": "C(CCl)N(CCCl)NC(=O)[C@H](CSSC[C@@H](C(=O)NN(CCCl)CCCl)[NH3+])[NH3+].[Br-].[Br-]", + "cid": 40730, + "name": "Compound_40730", + "mw": 680.19 + }, + { + "smiles": "C(CCl)N(CCCl)NC(=O)[C@H](CSSC[C@@H](C(=O)NN(CCCl)CCCl)N)N", + "cid": 40731, + "name": "Compound_40731", + "mw": 518.36 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2", + "cid": 40732, + "name": "Compound_40732", + "mw": 159.19 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)CCO)O)C(=O)OC(C)C", + "cid": 40733, + "name": "Compound_40733", + "mw": 422.57 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=CC(=C1C(=O)O)C)C(C)C", + "cid": 40734, + "name": "Compound_40734", + "mw": 293.41 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)CCO)O)C(=O)OC", + "cid": 40735, + "name": "Compound_40735", + "mw": 394.51 + }, + { + "smiles": "CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]Cl(=O)(=O)=O", + "cid": 40736, + "name": "Compound_40736", + "mw": 417.85 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)CO)O", + "cid": 40737, + "name": "Compound_40737", + "mw": 186.64 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)C)O", + "cid": 40738, + "name": "Compound_40738", + "mw": 170.64 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)C(=O)O)O", + "cid": 40739, + "name": "Compound_40739", + "mw": 200.62 + }, + { + "smiles": "CCC1=C(C=CC(=C1)Cl)OC(=O)CCl", + "cid": 40740, + "name": "Compound_40740", + "mw": 233.09 + }, + { + "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCN(CC)CC)OCC", + "cid": 40741, + "name": "Compound_40741", + "mw": 336.48 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCN", + "cid": 40742, + "name": "Compound_40742", + "mw": 176.26 + }, + { + "smiles": "C[N+](C)(C)CCCOP(=O)([O-])OCC(Cl)(Cl)Cl", + "cid": 40743, + "name": "Compound_40743", + "mw": 328.56 + }, + { + "smiles": "CCOC(=O)C(CN1CCCCC1)(C2=CC=CC=C2)C(=O)OCC", + "cid": 40745, + "name": "Compound_40745", + "mw": 333.43 + }, + { + "smiles": "CN1CCNC1C2=CC=CC=C2", + "cid": 40746, + "name": "Compound_40746", + "mw": 162.24 + }, + { + "smiles": "CCCC(=O)OC1=CC(=C(C2=CC=CC=C21)OC(=O)CCC)C", + "cid": 40747, + "name": "Compound_40747", + "mw": 314.38 + }, + { + "smiles": "CC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4", + "cid": 40748, + "name": "Compound_40748", + "mw": 254.33 + }, + { + "smiles": "CCCC=CCOC(=O)CC", + "cid": 40749, + "name": "Compound_40749", + "mw": 156.22 + }, + { + "smiles": "CC(CO)[NH2+]C(C)CO.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40750, + "name": "Compound_40750", + "mw": 402.7 + }, + { + "smiles": "CC(CO)NC(C)CO", + "cid": 40751, + "name": "Compound_40751", + "mw": 133.19 + }, + { + "smiles": "CCC(CC(C)C)COC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40752, + "name": "Compound_40752", + "mw": 381.73 + }, + { + "smiles": "CC(CO)[NH3+].CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40753, + "name": "Compound_40753", + "mw": 344.62 + }, + { + "smiles": "CCCCCCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40754, + "name": "Compound_40754", + "mw": 381.73 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC[NH3+].CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40755, + "name": "Compound_40755", + "mw": 537.01 + }, + { + "smiles": "CC[NH+](CC)CC.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40756, + "name": "Compound_40756", + "mw": 370.7 + }, + { + "smiles": "CC(CO)[NH+](C(C)CO)C(C)CO.CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40757, + "name": "Compound_40757", + "mw": 460.78 + }, + { + "smiles": "CC(CO)N(C(C)CO)C(C)CO", + "cid": 40758, + "name": "Compound_40758", + "mw": 191.27 + }, + { + "smiles": "CCCCC(CC)COC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40759, + "name": "Compound_40759", + "mw": 381.73 + }, + { + "smiles": "CCCCCCCCCCCCC[NH3+].C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 40760, + "name": "Compound_40760", + "mw": 454.87 + }, + { + "smiles": "CCCCCCCCCCCCCN", + "cid": 40761, + "name": "Compound_40761", + "mw": 199.38 + }, + { + "smiles": "CC[NH+](CC)CCO.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 40762, + "name": "Compound_40762", + "mw": 372.68 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCNCCCN", + "cid": 40764, + "name": "Compound_40764", + "mw": 324.6 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC[NH+](C)C.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 40765, + "name": "Compound_40765", + "mw": 549.02 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCCN(C)C", + "cid": 40766, + "name": "Compound_40766", + "mw": 293.54 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC[NH+](C)C.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 40767, + "name": "Compound_40767", + "mw": 551.04 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCN(C)C", + "cid": 40768, + "name": "Compound_40768", + "mw": 295.55 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1OCC(CO)O", + "cid": 40769, + "name": "Compound_40769", + "mw": 226.23 + }, + { + "smiles": "C=CCC1(C(=O)N(C(=S)N(C1=O)C2CCCCC2)C3CCCCC3)CC=C", + "cid": 40770, + "name": "Compound_40770", + "mw": 388.58 + }, + { + "smiles": "C=CCC1(C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3)CC=C", + "cid": 40771, + "name": "Compound_40771", + "mw": 366.46 + }, + { + "smiles": "C(C(C(=O)O)C(=O)O)C(C(=O)O)N", + "cid": 40772, + "name": "Compound_40772", + "mw": 191.14 + }, + { + "smiles": "C1=CC=C(C=C1)OC(Cl)(Cl)Cl", + "cid": 40773, + "name": "Compound_40773", + "mw": 211.47 + }, + { + "smiles": "COC1=C(C(=CC(=C1Cl)Cl)Cl)Cl", + "cid": 40774, + "name": "Compound_40774", + "mw": 245.92 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(CCl)O)[N+](=O)[O-]", + "cid": 40775, + "name": "Compound_40775", + "mw": 258.66 + }, + { + "smiles": "C1C(OC(O1)C2=CC=CC=C2[N+](=O)[O-])CCl", + "cid": 40776, + "name": "Compound_40776", + "mw": 243.65 + }, + { + "smiles": "CCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl.CC(CO)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40777, + "name": "Compound_40777", + "mw": 653.21 + }, + { + "smiles": "CCC(C)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40778, + "name": "Compound_40778", + "mw": 325.62 + }, + { + "smiles": "CC(CO)OC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40779, + "name": "Compound_40779", + "mw": 327.59 + }, + { + "smiles": "CCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl.CC(CO)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40780, + "name": "Compound_40780", + "mw": 625.16 + }, + { + "smiles": "CCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40781, + "name": "Compound_40781", + "mw": 311.59 + }, + { + "smiles": "CC(CO)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40782, + "name": "Compound_40782", + "mw": 313.56 + }, + { + "smiles": "C(CC[NH2+]CCS)CC(C(=O)O)[NH3+].[Cl-].[Cl-]", + "cid": 40783, + "name": "Compound_40783", + "mw": 279.23 + }, + { + "smiles": "C(CCNCCS)CC(C(=O)O)N", + "cid": 40784, + "name": "Compound_40784", + "mw": 206.31 + }, + { + "smiles": "COP(=S)(C1=CC=CC=C1)OC2=C(C=CC(=C2)Cl)Cl", + "cid": 40785, + "name": "Compound_40785", + "mw": 333.18 + }, + { + "smiles": "CCC(CC)(CC)CC1=CC=CC=C1", + "cid": 40786, + "name": "Compound_40786", + "mw": 190.33 + }, + { + "smiles": "CC1=C(SC(=N1)C(C)C)C", + "cid": 40787, + "name": "Compound_40787", + "mw": 155.27 + }, + { + "smiles": "COC1=CC=CC=C1OC(C2=CC=CC=C2)C(=O)O", + "cid": 40788, + "name": "Compound_40788", + "mw": 258.27 + }, + { + "smiles": "CC1=CC=CC=C1OC(C2=CC=CC=C2)C(=O)O", + "cid": 40789, + "name": "Compound_40789", + "mw": 242.27 + }, + { + "smiles": "C[NH2+]CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 40790, + "name": "Compound_40790", + "mw": 277.8 + }, + { + "smiles": "CNCCOC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 40791, + "name": "Compound_40791", + "mw": 241.33 + }, + { + "smiles": "CC(=O)N(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC", + "cid": 40792, + "name": "Compound_40792", + "mw": 282.35 + }, + { + "smiles": "CC1CCN(C(=N1)C)C", + "cid": 40795, + "name": "Compound_40795", + "mw": 126.2 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=CC=C3OC", + "cid": 40799, + "name": "Compound_40799", + "mw": 302.42 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=C(C=C3)OC", + "cid": 40800, + "name": "Compound_40800", + "mw": 302.42 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)OC)OC", + "cid": 40801, + "name": "Compound_40801", + "mw": 332.44 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 40802, + "name": "Compound_40802", + "mw": 362.47 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=CC=C3", + "cid": 40803, + "name": "Compound_40803", + "mw": 272.39 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", + "cid": 40804, + "name": "Compound_40804", + "mw": 306.84 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 40805, + "name": "Compound_40805", + "mw": 341.28 + }, + { + "smiles": "CCCCOP(=O)(C)OCCOP(=O)(C=C)OCCOP(=O)(C)OCCCC", + "cid": 40806, + "name": "Compound_40806", + "mw": 464.37 + }, + { + "smiles": "COC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)C2=CC=CC=C2", + "cid": 40807, + "name": "Compound_40807", + "mw": 428.45 + }, + { + "smiles": "C1COCC[NH+]1CC2COC3=CC=CC=C3O2.[Cl-]", + "cid": 40808, + "name": "Compound_40808", + "mw": 271.74 + }, + { + "smiles": "CCC(C)OCCOCCOC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 40809, + "name": "Compound_40809", + "mw": 413.73 + }, + { + "smiles": "CCCCCCCO.CCCCCC(C)O.CCCCC(CC)O", + "cid": 40810, + "name": "Compound_40810", + "mw": 348.61 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 40811, + "name": "Compound_40811", + "mw": 321.97 + }, + { + "smiles": "CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51", + "cid": 40812, + "name": "Compound_40812", + "mw": 310.35 + }, + { + "smiles": "C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 40813, + "name": "Compound_40813", + "mw": 272.26 + }, + { + "smiles": "CC1CC2=CC=CC(=C2C1)C", + "cid": 40814, + "name": "Compound_40814", + "mw": 146.23 + }, + { + "smiles": "CCCCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O.CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C", + "cid": 40815, + "name": "Compound_40815", + "mw": 595.18 + }, + { + "smiles": "CCCCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O", + "cid": 40816, + "name": "Compound_40816", + "mw": 282.34 + }, + { + "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-].C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 40817, + "name": "Compound_40817", + "mw": 379.15 + }, + { + "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 40818, + "name": "Compound_40818", + "mw": 152.06 + }, + { + "smiles": "CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C", + "cid": 40819, + "name": "Compound_40819", + "mw": 370.67 + }, + { + "smiles": "CCC(C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C", + "cid": 40820, + "name": "Compound_40820", + "mw": 426.77 + }, + { + "smiles": "C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51", + "cid": 40821, + "name": "Compound_40821", + "mw": 381.43 + }, + { + "smiles": "CC[N+](C)(CC)CC(C)OCC[N+](C)(C)C.[I-].[I-]", + "cid": 40822, + "name": "Compound_40822", + "mw": 486.22 + }, + { + "smiles": "C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.[Cl-]", + "cid": 40824, + "name": "Compound_40824", + "mw": 474.36 + }, + { + "smiles": "CCCCC(C(=O)O)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", + "cid": 40826, + "name": "Compound_40826", + "mw": 352.54 + }, + { + "smiles": "CC(=O)OC1=C(C=CC(=C1)[N+](=O)[O-])OC", + "cid": 40827, + "name": "Compound_40827", + "mw": 211.17 + }, + { + "smiles": "CC(CN(CC(C)O)N=O)O", + "cid": 40828, + "name": "Compound_40828", + "mw": 162.19 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Br)N=C(N2)C(F)(F)F", + "cid": 40829, + "name": "Compound_40829", + "mw": 333.92 + }, + { + "smiles": "C1=C2C(=C(C(=C1Br)Cl)Br)N=C(N2)C(F)(F)F", + "cid": 40830, + "name": "Compound_40830", + "mw": 378.37 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])S(=O)(=O)C4=CC=C(C=C4)C", + "cid": 40831, + "name": "Compound_40831", + "mw": 444.49 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C3=NON=C23)S(=O)(=O)C4=CC=CC=C4", + "cid": 40832, + "name": "Compound_40832", + "mw": 343.41 + }, + { + "smiles": "CC(=O)CC1(C(=O)NC(=O)N(C1=O)C2CCCCC2)CC=C", + "cid": 40833, + "name": "Compound_40833", + "mw": 306.36 + }, + { + "smiles": "C1=CSC(=C1)CCC[NH3+].[Cl-]", + "cid": 40834, + "name": "Compound_40834", + "mw": 177.7 + }, + { + "smiles": "C1=CSC(=C1)CCCN", + "cid": 40835, + "name": "Compound_40835", + "mw": 141.24 + }, + { + "smiles": "C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[Si](C)(C3=CC=CC=C3)Cl", + "cid": 40836, + "name": "Compound_40836", + "mw": 369.01 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)[NH3+].[Cl-]", + "cid": 40837, + "name": "Compound_40837", + "mw": 168.63 + }, + { + "smiles": "C1=CC=C(C=C1)C(C#N)N", + "cid": 40838, + "name": "Compound_40838", + "mw": 132.17 + }, + { + "smiles": "CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O", + "cid": 40839, + "name": "Compound_40839", + "mw": 753.94 + }, + { + "smiles": "COC1=CC=C(C=C1)C=CNC=O", + "cid": 40840, + "name": "Compound_40840", + "mw": 177.2 + }, + { + "smiles": "C[C@]12CCCCC[C@H](C1N)CC3=C2C=C(C=C3)O", + "cid": 40841, + "name": "Compound_40841", + "mw": 245.37 + }, + { + "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])[Hg])C(=O)O", + "cid": 40842, + "name": "Compound_40842", + "mw": 366.7 + }, + { + "smiles": "CN(C)C=NC1=CC=C(C=C1)N(C)C", + "cid": 40843, + "name": "Compound_40843", + "mw": 191.28 + }, + { + "smiles": "CNC=[N+](C)C1=C(C=C(C=C1)Cl)Cl.[Cl-]", + "cid": 40844, + "name": "Compound_40844", + "mw": 253.56 + }, + { + "smiles": "C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)OC1[C@@H](C(O[C@H](C1NC(=O)C)O)CO)O", + "cid": 40846, + "name": "Compound_40846", + "mw": 492.48 + }, + { + "smiles": "CCCCC1=C(CC(=O)C1)OC", + "cid": 40847, + "name": "Compound_40847", + "mw": 168.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(CN)N", + "cid": 40849, + "name": "Compound_40849", + "mw": 189.26 + }, + { + "smiles": "CNC[C@H](CC1=CNC2=CC=CC=C21)N", + "cid": 40850, + "name": "Compound_40850", + "mw": 203.29 + }, + { + "smiles": "CCN(CC)C[C@H](CC1=CNC2=CC=CC=C21)N", + "cid": 40851, + "name": "Compound_40851", + "mw": 245.37 + }, + { + "smiles": "CC(CN(C)C)C1(CCCCC1C2=CC=CC=C2)C(=O)OC.Cl", + "cid": 40852, + "name": "Compound_40852", + "mw": 339.91 + }, + { + "smiles": "CC(CN(C)C)C1(CCCCC1C2=CC=CC=C2)C(=O)OC", + "cid": 40853, + "name": "Compound_40853", + "mw": 303.45 + }, + { + "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3", + "cid": 40854, + "name": "Compound_40854", + "mw": 315.35 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O", + "cid": 40855, + "name": "Compound_40855", + "mw": 548.67 + }, + { + "smiles": "C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C4=NNN=N4", + "cid": 40857, + "name": "Compound_40857", + "mw": 405.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C3C=COC3O2", + "cid": 40858, + "name": "Compound_40858", + "mw": 160.17 + }, + { + "smiles": "CC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 40859, + "name": "Compound_40859", + "mw": 210.21 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=CC2=CSC(=N2)NC=O", + "cid": 40860, + "name": "Compound_40860", + "mw": 265.25 + }, + { + "smiles": "CC1(C2C[NH+](CCC2C3=CC=CC=C31)C)C.[Cl-]", + "cid": 40862, + "name": "Compound_40862", + "mw": 251.8 + }, + { + "smiles": "CC1(C2CN(CCC2C3=CC=CC=C31)C)C", + "cid": 40863, + "name": "Compound_40863", + "mw": 215.34 + }, + { + "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=CC(=C4)OC.[Cl-]", + "cid": 40864, + "name": "Compound_40864", + "mw": 293.79 + }, + { + "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=CC(=C4)OC", + "cid": 40865, + "name": "Compound_40865", + "mw": 257.33 + }, + { + "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=C(C=C4)OC.OS(=O)(=O)[O-]", + "cid": 40866, + "name": "Compound_40866", + "mw": 341.43 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)OC", + "cid": 40868, + "name": "Compound_40868", + "mw": 415.56 + }, + { + "smiles": "CN1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)OC", + "cid": 40869, + "name": "Compound_40869", + "mw": 243.35 + }, + { + "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C([C@H]3O)C=C(C=C4)F.[Cl-]", + "cid": 40870, + "name": "Compound_40870", + "mw": 283.77 + }, + { + "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=C(C=C4)O.[Br-]", + "cid": 40872, + "name": "Compound_40872", + "mw": 310.24 + }, + { + "smiles": "C[NH+]1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=C(C=C4)F.[Cl-]", + "cid": 40874, + "name": "Compound_40874", + "mw": 281.76 + }, + { + "smiles": "CN1C2CCC1[C@@H]3[C@H](C2)C4=C(C3=O)C=C(C=C4)F", + "cid": 40875, + "name": "Compound_40875", + "mw": 245.3 + }, + { + "smiles": "C[NH+]1C2CCC1[C@H]3CC4=C([C@H]3C2)C=CC(=C4)F.[Cl-]", + "cid": 40876, + "name": "Compound_40876", + "mw": 267.77 + }, + { + "smiles": "C[NH+]1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@@H]3C2.[Cl-]", + "cid": 40878, + "name": "Compound_40878", + "mw": 263.81 + }, + { + "smiles": "CN1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@@H]3C2", + "cid": 40879, + "name": "Compound_40879", + "mw": 227.35 + }, + { + "smiles": "C1CC2[C@H]3CC4=CC=CC=C4[C@H]3CC1[NH2+]2.[Cl-]", + "cid": 40880, + "name": "Compound_40880", + "mw": 235.76 + }, + { + "smiles": "C1CC2C3CC4=CC=CC=C4C3CC1N2", + "cid": 40881, + "name": "Compound_40881", + "mw": 199.3 + }, + { + "smiles": "C1CC1C[NH+]2C3CCC2[C@H]4CC5=CC=CC=C5[C@H]4C3.[Cl-]", + "cid": 40882, + "name": "Compound_40882", + "mw": 289.85 + }, + { + "smiles": "C1CC1CN2C3CCC2C4CC5=CC=CC=C5C4C3", + "cid": 40883, + "name": "Compound_40883", + "mw": 253.39 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC2[C@H]3CC4=CC=CC=C4[C@H]3CC1[NH+]2CC5=CC=CC=C5", + "cid": 40884, + "name": "Compound_40884", + "mw": 461.63 + }, + { + "smiles": "CCNC[C@H](CC1=CNC2=CC=CC=C21)N", + "cid": 40886, + "name": "Compound_40886", + "mw": 217.32 + }, + { + "smiles": "CC(C1=CC=CC=C1)[N+](C)(C)C.[I-]", + "cid": 40887, + "name": "Compound_40887", + "mw": 291.18 + }, + { + "smiles": "C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](C=C[C@@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O", + "cid": 40889, + "name": "Compound_40889", + "mw": 493.64 + }, + { + "smiles": "C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](C=C[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O", + "cid": 40890, + "name": "Compound_40890", + "mw": 451.61 + }, + { + "smiles": "CC(C)(C)OOC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", + "cid": 40891, + "name": "Compound_40891", + "mw": 320.34 + }, + { + "smiles": "CC1C(OC1C)C", + "cid": 40893, + "name": "Compound_40893", + "mw": 100.16 + }, + { + "smiles": "CCC1C(CO1)C", + "cid": 40894, + "name": "Compound_40894", + "mw": 100.16 + }, + { + "smiles": "CCC(COC)O", + "cid": 40895, + "name": "Compound_40895", + "mw": 104.15 + }, + { + "smiles": "CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C", + "cid": 40896, + "name": "Compound_40896", + "mw": 310.3 + }, + { + "smiles": "CC1(CC(C1)C#N)C", + "cid": 40897, + "name": "Compound_40897", + "mw": 109.17 + }, + { + "smiles": "C1CC2C=CC1C2O", + "cid": 40898, + "name": "Compound_40898", + "mw": 110.16 + }, + { + "smiles": "CC=C=C(C=C)OC", + "cid": 40899, + "name": "Compound_40899", + "mw": 110.16 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=CC=N3", + "cid": 40900, + "name": "Compound_40900", + "mw": 264.33 + }, + { + "smiles": "C[NH+]1C2CCC1[C@@H]3CC4=CC=CC=C4C[C@H]3C2.[Cl-]", + "cid": 40901, + "name": "Compound_40901", + "mw": 263.81 + }, + { 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"Compound_40914", + "mw": 332.44 + }, + { + "smiles": "CCOC(=O)C(=O)NC1=CC(=CC(=C1Cl)NC(=O)C(=O)OCC)C#N", + "cid": 40915, + "name": "Compound_40915", + "mw": 367.75 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)S(=O)(=O)C4=CC=C(C=C4)C", + "cid": 40916, + "name": "Compound_40916", + "mw": 428.49 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCC2=C[NH+]=CC=C2)O.[Cl-]", + "cid": 40917, + "name": "Compound_40917", + "mw": 265.7 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)OCC2=CN=CC=C2)O", + "cid": 40918, + "name": "Compound_40918", + "mw": 229.23 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)OC", + "cid": 40919, + "name": "Compound_40919", + "mw": 180.25 + }, + { + "smiles": "CCCC1C(O1)CC", + "cid": 40920, + "name": "Compound_40920", + "mw": 114.19 + }, + { + "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])Cl", + "cid": 40921, + "name": "Compound_40921", + "mw": 265.58 + }, + { + "smiles": "CC(=CC(C)(C)C)C=O", + "cid": 40922, + "name": "Compound_40922", + "mw": 126.2 + }, + { + "smiles": "CCCC(CCC=C)O", + "cid": 40923, + "name": "Compound_40923", + "mw": 128.22 + }, + { + "smiles": "CCC1COC(CO1)C", + "cid": 40924, + "name": "Compound_40924", + "mw": 130.19 + }, + { + "smiles": "CCC(C)OCC(C)O", + "cid": 40925, + "name": "Compound_40925", + "mw": 132.2 + }, + { + "smiles": "C1[C@H](C2=C(NC=N1)N(C=N2)C3CC(C(O3)CO)O)O", + "cid": 40926, + "name": "Compound_40926", + "mw": 268.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)Cl)C(=O)O", + "cid": 40927, + "name": "Compound_40927", + "mw": 361.83 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=CC=CC=C43)C(=O)O", + "cid": 40928, + "name": "Compound_40928", + "mw": 327.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)O)C(=O)O", + "cid": 40929, + "name": "Compound_40929", + "mw": 343.38 + }, + { + "smiles": "COC1=CC=CC=C1C(C2=CC=CC=C2)C3=CNC4=C3C=C(C=C4)C(=O)O", + "cid": 40930, + "name": "Compound_40930", + "mw": 357.41 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O", + "cid": 40931, + "name": "Compound_40931", + "mw": 433.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2CC(=O)O)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", + "cid": 40932, + "name": "Compound_40932", + "mw": 410.3 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C3=CN(C4=CC=CC=C43)CC(=O)O", + "cid": 40933, + "name": "Compound_40933", + "mw": 375.86 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)C3=CN(C4=CC=CC=C43)CC(=O)O", + "cid": 40934, + "name": "Compound_40934", + "mw": 359.4 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CN(C4=CC=CC=C43)CCC(=O)O", + "cid": 40935, + "name": "Compound_40935", + "mw": 355.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C4=CN(C5=CC=CC=C54)CC(=O)O", + "cid": 40936, + "name": "Compound_40936", + "mw": 355.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C4=C(N(C5=CC=CC=C54)CC(=O)O)C6C7=CC=CC=C7OC8=CC=CC=C68", + "cid": 40937, + "name": "Compound_40937", + "mw": 535.6 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(C2=CC=CC=C2)C3=CN(C4=CC=CC=C43)CC(=O)O", + "cid": 40938, + "name": "Compound_40938", + "mw": 431.49 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4N3)CCC(=O)O", + "cid": 40939, + "name": "Compound_40939", + "mw": 355.44 + }, + { + "smiles": "COC1=CC=CC=C1C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4N3)CC(=O)O", + "cid": 40940, + "name": "Compound_40940", + "mw": 371.44 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O", + "cid": 40941, + "name": "Compound_40941", + "mw": 385.42 + }, + { + "smiles": "CC1=NC2=C(S1)CCC3=CC=CC=C3C2=C4CCN(CC4)C", + "cid": 40947, + "name": "Compound_40947", + "mw": 310.47 + }, + { + "smiles": "CC1=NC2=C(O1)CCC3=C(C2=C4CCN(CC4)C)C=C(C=C3)Cl", + "cid": 40949, + "name": "Compound_40949", + "mw": 328.84 + }, + { + "smiles": "CC1=NC2=C(N1C)CCC3=CC=CC=C3C2=C4CCN(CC4)C", + "cid": 40951, + "name": "Compound_40951", + "mw": 307.44 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 40952, + "name": "Compound_40952", + "mw": 226.28 + }, + { + "smiles": "CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])N", + "cid": 40953, + "name": "Compound_40953", + "mw": 196.21 + }, + { + "smiles": "C1CCC2=NC3=C(C=C(C=C3)Br)C(=C2C1)N", + "cid": 40954, + "name": "Compound_40954", + "mw": 277.17 + }, + { + "smiles": "CC1OCC(CO1)([N+](=O)[O-])Br", + "cid": 40955, + "name": "Compound_40955", + "mw": 226.03 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)C2=CC3=CC=CC=C3OC2=O", + "cid": 40956, + "name": "Compound_40956", + "mw": 266.25 + }, + { + "smiles": "C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)Cl", + "cid": 40957, + "name": "Compound_40957", + "mw": 234.66 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl", + "cid": 40958, + "name": "Compound_40958", + "mw": 367.81 + }, + { + "smiles": "C1=CN=CC=C1C2N=NC(S2)C3=CC=NC=C3", + "cid": 40959, + "name": "Compound_40959", + "mw": 242.31 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)[N+](=O)[O-]", + "cid": 40960, + "name": "Compound_40960", + "mw": 299.37 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)C", + "cid": 40962, + "name": "Compound_40962", + "mw": 248.33 + }, + { + "smiles": "CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34", + "cid": 40973, + "name": "Compound_40973", + "mw": 310.48 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)N(CCCl)N=O)CCC4=CC(=O)CCC34", + "cid": 40974, + "name": "Compound_40974", + "mw": 408.93 + }, + { + "smiles": "C1=CC(=C(C=C1C=O)CO)O", + "cid": 40975, + "name": "Compound_40975", + "mw": 152.15 + }, + { + "smiles": "CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34", + "cid": 40976, + "name": "Compound_40976", + "mw": 324.46 + }, + { + "smiles": "CCCCCCCCC1CC1CCCCCCCC(=O)OCCOCCOC", + "cid": 40977, + "name": "Compound_40977", + "mw": 398.63 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)O", + "cid": 40978, + "name": "Compound_40978", + "mw": 331.32 + }, + { + "smiles": "CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C.COS(=O)(=O)[O-]", + "cid": 40979, + "name": "Compound_40979", + "mw": 433.53 + }, + { + "smiles": "CC1(C(COCO1)(C)O)C", + "cid": 40981, + "name": "Compound_40981", + "mw": 146.19 + }, + { + "smiles": "CCC(C)NCC(C1=CC=C(C=C1)N)O", + "cid": 40983, + "name": "Compound_40983", + "mw": 208.31 + }, + { + "smiles": "CC(C)CCOC(=O)C(C1=CC=CC=C1)NCCN2CCCC2", + "cid": 40984, + "name": "Compound_40984", + "mw": 318.46 + }, + { + "smiles": "CCCNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3CC(=O)N2", + "cid": 40985, + "name": "Compound_40985", + "mw": 337.42 + }, + { + "smiles": "CC(C)C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CNC(C)C", + "cid": 40986, + "name": "Compound_40986", + "mw": 379.5 + }, + { + "smiles": "CNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3CC(=O)N2", + "cid": 40987, + "name": "Compound_40987", + "mw": 309.37 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CN4CCOCC4)C", + "cid": 40988, + "name": "Compound_40988", + "mw": 393.49 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)CCl)Br", + "cid": 40989, + "name": "Compound_40989", + "mw": 269.55 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)CC12CC3CC(C1)CC(C3)C2.[I-]", + "cid": 40991, + "name": "Compound_40991", + "mw": 449.42 + }, + { + "smiles": "CC[N+](C)(C)CC(C)OC(=O)CC12CC3CC(C1)CC(C3)C2.[I-]", + "cid": 40993, + "name": "Compound_40993", + "mw": 435.39 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC1C2CC3CC(C2)CC1C3.[I-]", + "cid": 40995, + "name": "Compound_40995", + "mw": 407.38 + }, + { + "smiles": "CCCCCCCCCCCC1CCCCC1", + "cid": 40997, + "name": "Compound_40997", + "mw": 238.46 + }, + { + "smiles": "CC[NH+](CCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", + "cid": 40998, + "name": "Compound_40998", + "mw": 410.34 + }, + { + "smiles": "CCN(CCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 40999, + "name": "Compound_40999", + "mw": 373.88 + }, + { + "smiles": "CC[NH+](CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCCl.[Cl-]", + "cid": 41000, + "name": "Compound_41000", + "mw": 382.28 + }, + { + "smiles": "CCN(CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCCl", + "cid": 41001, + "name": "Compound_41001", + "mw": 345.82 + }, + { + "smiles": "CC[NH+](CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 41002, + "name": "Compound_41002", + "mw": 449.88 + }, + { + "smiles": "CCN(CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 41003, + "name": "Compound_41003", + "mw": 359.85 + }, + { + "smiles": "CC[NH+](CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", + "cid": 41004, + "name": "Compound_41004", + "mw": 424.37 + }, + { + "smiles": "CCN(CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 41005, + "name": "Compound_41005", + "mw": 387.9 + }, + { + "smiles": "CC[NH+](CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 41006, + "name": "Compound_41006", + "mw": 477.94 + }, + { + "smiles": "CC[NH+](CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O", + "cid": 41007, + "name": "Compound_41007", + "mw": 522.39 + }, + { + "smiles": "CCN(CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 41008, + "name": "Compound_41008", + "mw": 432.36 + }, + { + "smiles": "CC[NH+](CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.Cl", + "cid": 41009, + "name": "Compound_41009", + "mw": 528.43 + }, + { + "smiles": "CCN(CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 41010, + "name": "Compound_41010", + "mw": 401.93 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)C)N", + "cid": 41011, + "name": "Compound_41011", + "mw": 239.32 + }, + { + "smiles": "CCC1=CC(=CC(=C1C)C)C", + "cid": 41012, + "name": "Compound_41012", + "mw": 148.25 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=O)OC2", + "cid": 41013, + "name": "Compound_41013", + "mw": 148.16 + }, + { + "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(C)CCO", + "cid": 41014, + "name": "Compound_41014", + "mw": 255.28 + }, + { + "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(C)CC(C)O", + "cid": 41015, + "name": "Compound_41015", + "mw": 269.31 + }, + { + "smiles": "CCOC(=O)NNC1=NN=C(C=C1)N(CC=C)CC=C", + "cid": 41016, + "name": "Compound_41016", + "mw": 277.33 + }, + { + "smiles": "COC1=C(C(=C(C=C1)Cl)Cl)Cl", + "cid": 41017, + "name": "Compound_41017", + "mw": 211.47 + }, + { + "smiles": "C1=C(C=C(C(=C1CO)Cl)Cl)Cl", + "cid": 41018, + "name": "Compound_41018", + "mw": 211.47 + }, + { + "smiles": "COC1=CC(=C(C(=C1)Cl)Cl)Cl", + "cid": 41019, + "name": "Compound_41019", + "mw": 211.47 + }, + { + "smiles": "C#CCC(CC[NH+]1CCOCC1)(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3.[Cl-]", + "cid": 41020, + "name": "Compound_41020", + "mw": 429.94 + }, + { + "smiles": "C#CCC(CCN1CCOCC1)(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3", + "cid": 41021, + "name": "Compound_41021", + "mw": 393.48 + }, + { + "smiles": "CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F", + "cid": 41022, + "name": "Compound_41022", + "mw": 474.4 + }, + { + "smiles": "COC1=CC(=C(C=C1)[NH3+])OC.[Cl-]", + "cid": 41023, + "name": "Compound_41023", + "mw": 189.64 + }, + { + "smiles": "CC(CN1CCCCC1)N(C2=CC=CC=N2)C(=O)C3=CC=CC=C3", + "cid": 41024, + "name": "Compound_41024", + "mw": 323.44 + }, + { + "smiles": "CCCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2", + "cid": 41025, + "name": "Compound_41025", + "mw": 289.42 + }, + { + "smiles": "CC1CC1C(=NO)C2CC2C", + "cid": 41026, + "name": "Compound_41026", + "mw": 153.22 + }, + { + "smiles": "CN(C)C(=S)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 41027, + "name": "Compound_41027", + "mw": 255.39 + }, + { + "smiles": "CCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", + "cid": 41028, + "name": "Compound_41028", + "mw": 317.17 + }, + { + "smiles": "CC(C)C1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C", + "cid": 41029, + "name": "Compound_41029", + "mw": 331.2 + }, + { + "smiles": "CC1=C(C=C(C=C1)[NH2+]C(=O)C2=CC=NC=C2)C.[Cl-]", + "cid": 41030, + "name": "Compound_41030", + "mw": 262.74 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=NC=C2)C", + "cid": 41031, + "name": "Compound_41031", + "mw": 226.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)[NH2+]C(=O)C2=CC=NC=C2)C.[Cl-]", + "cid": 41032, + "name": "Compound_41032", + "mw": 262.74 + }, + { + "smiles": "CC1=C(C(=CC=C1)NC(=O)C2=CC=NC=C2)C", + "cid": 41033, + "name": "Compound_41033", + "mw": 226.28 + }, + { + "smiles": "C1=CC(=CC(=C1)OC(F)F)[NH2+]C(=O)C2=CC=NC=C2.[Cl-]", + "cid": 41034, + "name": "Compound_41034", + "mw": 300.69 + }, + { + "smiles": "C1=CC(=CC(=C1)OC(F)F)NC(=O)C2=CC=NC=C2", + "cid": 41035, + "name": "Compound_41035", + "mw": 264.23 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C2COCCO2)C(=O)CCl", + "cid": 41036, + "name": "Compound_41036", + "mw": 283.75 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O.[Cl-]", + "cid": 41037, + "name": "Compound_41037", + "mw": 347.21 + }, + { + "smiles": "C[N+](C)(C)CCCl.C(CCl)P(=O)(O)O.[Cl-]", + "cid": 41038, + "name": "Compound_41038", + "mw": 302.57 + }, + { + "smiles": "CCCCC1CC(=O)CC1=O", + "cid": 41039, + "name": "Compound_41039", + "mw": 154.21 + }, + { + "smiles": "CCC1=C(OC(=C1C)C)CC", + "cid": 41040, + "name": "Compound_41040", + "mw": 152.24 + }, + { + "smiles": "CC(CN1CCCCC1)N(C=O)C2=CC=CC=N2", + "cid": 41041, + "name": "Compound_41041", + "mw": 247.34 + }, + { + "smiles": "CCC1=CC=C(C=C1)CCO", + "cid": 41042, + "name": "Compound_41042", + "mw": 150.22 + }, + { + "smiles": "CNC(=O)ON=C1COCCS1", + "cid": 41043, + "name": "Compound_41043", + "mw": 190.22 + }, + { + "smiles": "C(C(CBr)(Br)Br)Br", + "cid": 41044, + "name": "Compound_41044", + "mw": 359.68 + }, + { + "smiles": "CCCCCC(C)C#N", + "cid": 41045, + "name": "Compound_41045", + "mw": 125.21 + }, + { + "smiles": "CCN(CC)C(=O)C(C)Cl", + "cid": 41046, + "name": "Compound_41046", + "mw": 163.65 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-]", + "cid": 41048, + "name": "Compound_41048", + "mw": 381.43 + }, + { + "smiles": "CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O", + "cid": 41049, + "name": "Compound_41049", + "mw": 233.36 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)C[NH2+]CC3CCCCC3)OC.[Cl-]", + "cid": 41050, + "name": "Compound_41050", + "mw": 604.77 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)CNCC3CCCCC3)OC", + "cid": 41051, + "name": "Compound_41051", + "mw": 568.31 + }, + { + "smiles": "CC1CCC2=C(C=CC(=C12)C)C", + "cid": 41052, + "name": "Compound_41052", + "mw": 160.26 + }, + { + "smiles": "CC(C)CC(C)OCC(C)O", + "cid": 41053, + "name": "Compound_41053", + "mw": 160.26 + }, + { + "smiles": "CC12COC(=O)C1(C=CCC2O)C", + "cid": 41054, + "name": "Compound_41054", + "mw": 182.22 + }, + { + "smiles": "COC1=CC2=C(C=C1)SC(=N2)N", + "cid": 41055, + "name": "Compound_41055", + "mw": 180.23 + }, + { + "smiles": "CC12CCCC(C1(COC2)C)O", + "cid": 41057, + "name": "Compound_41057", + "mw": 170.25 + }, + { + "smiles": "C[N+]1(CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]", + "cid": 41058, + "name": "Compound_41058", + "mw": 429.43 + }, + { + "smiles": "CCC1=CC2=C(C=C1)C=CS2", + "cid": 41059, + "name": "Compound_41059", + "mw": 162.26 + }, + { + "smiles": "CC(=O)COC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O", + "cid": 41060, + "name": "Compound_41060", + "mw": 299.33 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)Cl.CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl", + "cid": 41061, + "name": "Compound_41061", + "mw": 619.54 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)Cl", + "cid": 41062, + "name": "Compound_41062", + "mw": 404.89 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@H](CC(O1)O)O)CC=CCCCC(=O)O)O", + "cid": 41063, + "name": "Compound_41063", + "mw": 370.49 + }, + { + "smiles": "C#CCN1C(=O)C2CC=CCC2C1=O", + "cid": 41064, + "name": "Compound_41064", + "mw": 189.21 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)CBr.[I-]", + "cid": 41065, + "name": "Compound_41065", + "mw": 428.11 + }, + { + "smiles": "C[N+](C)(C)CCCC(=O)N.[Cl-]", + "cid": 41067, + "name": "Compound_41067", + "mw": 180.68 + }, + { + "smiles": "CC(=O)C1(CC[NH2+]CC1)C2=CC(=CC=C2)Cl.[Cl-]", + "cid": 41069, + "name": "Compound_41069", + "mw": 274.19 + }, + { + "smiles": "CC(=O)C1(CCNCC1)C2=CC(=CC=C2)Cl", + "cid": 41070, + "name": "Compound_41070", + "mw": 237.73 + }, + { + "smiles": "CCCC(=O)C1(CC[NH2+]CC1)C2=CC(=CC=C2)Cl.[Cl-]", + "cid": 41071, + "name": "Compound_41071", + "mw": 302.25 + }, + { + "smiles": "CCCC(=O)C1(CCNCC1)C2=CC(=CC=C2)Cl", + "cid": 41072, + "name": "Compound_41072", + "mw": 265.78 + }, + { + "smiles": "CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C", + "cid": 41073, + "name": "Compound_41073", + "mw": 274.4 + }, + { + "smiles": "CCC(CC)C1=CC=CC=C1C", + "cid": 41074, + "name": "Compound_41074", + "mw": 162.28 + }, + { + "smiles": "CC=C(CBr)Cl", + "cid": 41075, + "name": "Compound_41075", + "mw": 169.45 + }, + { + "smiles": "CCCCCC1CCC(CC1)O", + "cid": 41076, + "name": "Compound_41076", + "mw": 170.3 + }, + { + "smiles": "CC(C)CC(C)CC(C)CC=C", + "cid": 41077, + "name": "Compound_41077", + "mw": 168.32 + }, + { + "smiles": "CCCCCCC=C(C)C(=O)C", + "cid": 41078, + "name": "Compound_41078", + "mw": 168.28 + }, + { + "smiles": "CC1=CC(=CC(=C1)CCCl)C", + "cid": 41079, + "name": "Compound_41079", + "mw": 168.67 + }, + { + "smiles": "CC(=O)OCC(C(C=O)OC(=O)C)OC(=O)C", + "cid": 41081, + "name": "Compound_41081", + "mw": 246.21 + }, + { + "smiles": "CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 41083, + "name": "Compound_41083", + "mw": 318.28 + }, + { + "smiles": "CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 41085, + "name": "Compound_41085", + "mw": 318.28 + }, + { + "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)CCCC4=CC=CC=C4)O", + "cid": 41086, + "name": "Compound_41086", + "mw": 390.57 + }, + { + "smiles": "CCCCOCCOC(C)O", + "cid": 41088, + "name": "Compound_41088", + "mw": 162.23 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)Cl.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 41089, + "name": "Compound_41089", + "mw": 611.04 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)Cl", + "cid": 41090, + "name": "Compound_41090", + "mw": 418.92 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Cu+2]", + "cid": 41091, + "name": "Compound_41091", + "mw": 353.77 + }, + { + "smiles": "CC1C(C(=O)C(=C1C)C)C", + "cid": 41092, + "name": "Compound_41092", + "mw": 138.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C1CC1", + "cid": 41093, + "name": "Compound_41093", + "mw": 310.52 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=CC(=C1)C)C.[Cl-]", + "cid": 41094, + "name": "Compound_41094", + "mw": 285.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC(=C1)C)C", + "cid": 41095, + "name": "Compound_41095", + "mw": 249.35 + }, + { + "smiles": "CCCCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCCCC.Cl.Cl", + "cid": 41096, + "name": "Compound_41096", + "mw": 471.51 + }, + { + "smiles": "CCCCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCCCC", + "cid": 41097, + "name": "Compound_41097", + "mw": 398.59 + }, + { + "smiles": "CC(C)[NH2+]CCO.[Cl-]", + "cid": 41098, + "name": "Compound_41098", + "mw": 139.63 + }, + { + "smiles": "CCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", + "cid": 41099, + "name": "Compound_41099", + "mw": 286.46 + }, + { + "smiles": "CC(=O)O.C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N", + "cid": 41101, + "name": "Compound_41101", + "mw": 397.76 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N", + "cid": 41102, + "name": "Compound_41102", + "mw": 337.71 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl", + "cid": 41103, + "name": "Compound_41103", + "mw": 403.94 + }, + { + "smiles": "CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl", + "cid": 41104, + "name": "Compound_41104", + "mw": 387.94 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=CC=C2.[Cl-]", + "cid": 41105, + "name": "Compound_41105", + "mw": 277.79 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=CC=C2", + "cid": 41106, + "name": "Compound_41106", + "mw": 241.33 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=CC=C(C=C2)[NH+](C)C.[Cl-].[Cl-]", + "cid": 41107, + "name": "Compound_41107", + "mw": 357.33 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=CC=C(C=C2)N(C)C", + "cid": 41108, + "name": "Compound_41108", + "mw": 284.4 + }, + { + "smiles": "CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl", + "cid": 41109, + "name": "Compound_41109", + "mw": 420.85 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)COC3=CC=C(C=C3)Cl)OC(=O)COC4=CC=C(C=C4)Cl", + "cid": 41110, + "name": "Compound_41110", + "mw": 591.4 + }, + { + "smiles": "C(CCCCCCCC(=O)O)CCCCCCCI", + "cid": 41111, + "name": "Compound_41111", + "mw": 382.33 + }, + { + "smiles": "CCCCOC(O)OCCCC", + "cid": 41112, + "name": "Compound_41112", + "mw": 176.26 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)C(C)C)O", + "cid": 41113, + "name": "Compound_41113", + "mw": 178.27 + }, + { + "smiles": "CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl", + "cid": 41114, + "name": "Compound_41114", + "mw": 515.99 + }, + { + "smiles": "CC1=NC(=C(C=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F", + "cid": 41115, + "name": "Compound_41115", + "mw": 296.25 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN(C)C", + "cid": 41116, + "name": "Compound_41116", + "mw": 216.28 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)Cl)Cl", + "cid": 41117, + "name": "Compound_41117", + "mw": 253.08 + }, + { + "smiles": "C1=CC=C2C(=C1)OC3=C(C=CC(=C3O2)Cl)Cl", + "cid": 41118, + "name": "Compound_41118", + "mw": 253.08 + }, + { + "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)CCCCC4=CC=C(C=C4)F)O", + "cid": 41119, + "name": "Compound_41119", + "mw": 422.58 + }, + { + "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)C(C)CCC4=CC=C(C=C4)F)O", + "cid": 41120, + "name": "Compound_41120", + "mw": 422.58 + }, + { + "smiles": "CC1CCC2=C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)C(C)CCCC4=CC=C(C=C4)F)O", + "cid": 41121, + "name": "Compound_41121", + "mw": 436.61 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)C(C)(C)O", + "cid": 41122, + "name": "Compound_41122", + "mw": 178.23 + }, + { + "smiles": "CCC1CCCC1(C)C", + "cid": 41123, + "name": "Compound_41123", + "mw": 126.24 + }, + { + "smiles": "CC1C(CCC1=O)C(C)C", + "cid": 41124, + "name": "Compound_41124", + "mw": 140.23 + }, + { + "smiles": "CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CC[NH+](CC3)C.[Cl-]", + "cid": 41125, + "name": "Compound_41125", + "mw": 403.95 + }, + { + "smiles": "CC1CC(=C(C1=O)C)C", + "cid": 41126, + "name": "Compound_41126", + "mw": 124.18 + }, + { + "smiles": "C1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)OC2=O", + "cid": 41127, + "name": "Compound_41127", + "mw": 266.73 + }, + { + "smiles": "CC1=CC(=CC=C1)SCC(C)C", + "cid": 41128, + "name": "Compound_41128", + "mw": 180.32 + }, + { + "smiles": "CC1=CC=C(C=C1)SCC(C)C", + "cid": 41129, + "name": "Compound_41129", + "mw": 180.32 + }, + { + "smiles": "CCCCSC1=CC=CC(=C1)C", + "cid": 41130, + "name": "Compound_41130", + "mw": 180.32 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=CC(=C3)Cl)Cl", + "cid": 41131, + "name": "Compound_41131", + "mw": 271.53 + }, + { + "smiles": "C1CCC(=O)NCC1.C(C(=O)O)N", + "cid": 41132, + "name": "Compound_41132", + "mw": 188.23 + }, + { + "smiles": "CC(C)C1CCC2(CCC(=O)CC2C1)C", + "cid": 41133, + "name": "Compound_41133", + "mw": 208.34 + }, + { + "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I", + "cid": 41134, + "name": "Compound_41134", + "mw": 1644.3 + }, + { + "smiles": "CSC1=CC=CC2=C1C=CC=C2S(=O)(=O)C", + "cid": 41135, + "name": "Compound_41135", + "mw": 252.36 + }, + { + "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 41136, + "name": "Compound_41136", + "mw": 327.12 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=C(C=C3)C=O", + "cid": 41137, + "name": "Compound_41137", + "mw": 291.35 + }, + { + "smiles": "C1CSC2=C(S1)C(=O)N(C2=O)C3=NC=CS3", + "cid": 41138, + "name": "Compound_41138", + "mw": 270.36 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3.[Cl-]", + "cid": 41139, + "name": "Compound_41139", + "mw": 442.99 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3", + "cid": 41140, + "name": "Compound_41140", + "mw": 406.53 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3.[Cl-]", + "cid": 41141, + "name": "Compound_41141", + "mw": 414.98 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)SCCS3", + "cid": 41142, + "name": "Compound_41142", + "mw": 378.52 + }, + { + "smiles": "CCC(C)CCC(C)O", + "cid": 41143, + "name": "Compound_41143", + "mw": 130.23 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)C(C)(C)C)C", + "cid": 41144, + "name": "Compound_41144", + "mw": 220.31 + }, + { + "smiles": "CCCCC(CCCC)(CCCC)OCCO", + "cid": 41156, + "name": "Compound_41156", + "mw": 244.42 + }, + { + "smiles": "CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2NC(=C1)C3=CC=C(C=C3)SC4=CC=CC=C4.[I-]", + "cid": 41157, + "name": "Compound_41157", + "mw": 601.62 + }, + { + "smiles": "CON1C=CC2=CC=CC=C21", + "cid": 41160, + "name": "Compound_41160", + "mw": 147.18 + }, + { + "smiles": "CCCCCCCCCOC(=O)C1=CC2=C(COC2=O)C=C1", + "cid": 41161, + "name": "Compound_41161", + "mw": 304.39 + }, + { + "smiles": "C1CCNC(C1)C2=CNC3=CC=CC=C32", + "cid": 41162, + "name": "Compound_41162", + "mw": 200.28 + }, + { + "smiles": "CC1=C(NC2=CC=CC=C12)N3CCCCC3", + "cid": 41163, + "name": "Compound_41163", + "mw": 214.31 + }, + { + "smiles": "C1CCCN(CC1)CC#N", + "cid": 41164, + "name": "Compound_41164", + "mw": 138.21 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3[N+](=O)[O-]", + "cid": 41165, + "name": "Compound_41165", + "mw": 223.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C(=O)N2)C(C#N)C(=O)O", + "cid": 41166, + "name": "Compound_41166", + "mw": 216.2 + }, + { + "smiles": "C=CCCN(CC=C)N=O", + "cid": 41167, + "name": "Compound_41167", + "mw": 140.19 + }, + { + "smiles": "C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O", + "cid": 41168, + "name": "Compound_41168", + "mw": 313.69 + }, + { + "smiles": "COC1=C(C2=C3[C@H](CC4=CC=CC=C42)NCCC3=C1)OC", + "cid": 41169, + "name": "Compound_41169", + "mw": 281.36 + }, + { + "smiles": "CC(CCC=C)O", + "cid": 41170, + "name": "Compound_41170", + "mw": 100.16 + }, + { + "smiles": "CC1CCC(O1)CO", + "cid": 41171, + "name": "Compound_41171", + "mw": 116.16 + }, + { + "smiles": "CCCC1=C(C=CC2=CC=CC=C21)C", + "cid": 41172, + "name": "Compound_41172", + "mw": 184.28 + }, + { + "smiles": "CC(=O)OC12CCC(CC1)(CC2)O", + "cid": 41173, + "name": "Compound_41173", + "mw": 184.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CC[NH3+].[Cl-]", + "cid": 41174, + "name": "Compound_41174", + "mw": 274.75 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)CCN", + "cid": 41175, + "name": "Compound_41175", + "mw": 238.29 + }, + { + "smiles": "CC(C[NH3+])C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.C(CC(=O)[O-])C(=O)O", + "cid": 41176, + "name": "Compound_41176", + "mw": 370.41 + }, + { + "smiles": "CC(CN)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3", + "cid": 41177, + "name": "Compound_41177", + "mw": 252.32 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C4=NNN=N4", + "cid": 41178, + "name": "Compound_41178", + "mw": 325.76 + }, + { + "smiles": "CC1=CC=CC=C1C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", + "cid": 41179, + "name": "Compound_41179", + "mw": 281.31 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(C)(C)C)C(=O)O", + "cid": 41180, + "name": "Compound_41180", + "mw": 323.39 + }, + { + "smiles": "CCCC1=CC=CC=C1C(CC)CC", + "cid": 41181, + "name": "Compound_41181", + "mw": 190.33 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(Cl)Cl", + "cid": 41182, + "name": "Compound_41182", + "mw": 189.08 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C)CC(=O)C=C)C", + "cid": 41183, + "name": "Compound_41183", + "mw": 188.27 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=C2C=CC=CC=C2C=C1.[Cl-]", + "cid": 41184, + "name": "Compound_41184", + "mw": 306.84 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=C2C=CC=CC=C2C=C1", + "cid": 41185, + "name": "Compound_41185", + "mw": 270.38 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)[N+](=O)[O-].[Cl-]", + "cid": 41186, + "name": "Compound_41186", + "mw": 351.83 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)[N+](=O)[O-]", + "cid": 41187, + "name": "Compound_41187", + "mw": 315.37 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)NC(=O)C.[Cl-]", + "cid": 41188, + "name": "Compound_41188", + "mw": 363.89 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)NC(=O)C", + "cid": 41189, + "name": "Compound_41189", + "mw": 327.43 + }, + { + "smiles": "CCOC(=O)NOP(=O)(N1CC1(C)C)N2CC2(C)C", + "cid": 41190, + "name": "Compound_41190", + "mw": 291.29 + }, + { + "smiles": "CCOC(=O)N(OC(=O)C)P(=O)(N1CC1(C)C)N2CC2(C)C", + "cid": 41191, + "name": "Compound_41191", + "mw": 333.33 + }, + { + "smiles": "CCOC(=O)NOP(=O)(N1CC1)N2CC2", + "cid": 41192, + "name": "Compound_41192", + "mw": 235.18 + }, + { + "smiles": "CCOC(=O)N(OC(=O)C)P(=O)(N1CC1)N2CC2", + "cid": 41193, + "name": "Compound_41193", + "mw": 277.22 + }, + { + "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", + "cid": 41194, + "name": "Compound_41194", + "mw": 307.22 + }, + { + "smiles": "COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O", + "cid": 41195, + "name": "Compound_41195", + "mw": 291.15 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)NNC2=CC=C(C=C2)Cl)Cl", + "cid": 41196, + "name": "Compound_41196", + "mw": 281.14 + }, + { + "smiles": "CC(C)(C)C1=CC2=C(C=C1)OC(=O)O2", + "cid": 41197, + "name": "Compound_41197", + "mw": 192.21 + }, + { + "smiles": "CCN(CC)C(=O)C1=C(C=C(C=C1)C)C", + "cid": 41198, + "name": "Compound_41198", + "mw": 205.3 + }, + { + "smiles": "CC1CCCCC1C2CCCCC2C", + "cid": 41199, + "name": "Compound_41199", + "mw": 194.36 + }, + { + "smiles": "CC1CCCC(C1)C2CCCC(C2)C", + "cid": 41200, + "name": "Compound_41200", + "mw": 194.36 + }, + { + "smiles": "CC1CCC(CC1)C2CCC(CC2)C", + "cid": 41201, + "name": "Compound_41201", + "mw": 194.36 + }, + { + "smiles": "CN(C)CCC1=C2C3=C(C=CC(=C3C=C1)[N+](=O)[O-])C(=O)NC2=O", + "cid": 41202, + "name": "Compound_41202", + "mw": 313.31 + }, + { + "smiles": "CCN(CC)CCC1=C2C3=C(C=CC(=C3C=C1)[N+](=O)[O-])C(=O)NC2=O", + "cid": 41203, + "name": "Compound_41203", + "mw": 341.37 + }, + { + "smiles": "C1CCN(C1)CCC2=C3C4=C(C=CC(=C4C=C2)[N+](=O)[O-])C(=O)NC3=O", + "cid": 41205, + "name": "Compound_41205", + "mw": 339.35 + }, + { + "smiles": "CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C", + "cid": 41206, + "name": "Compound_41206", + "mw": 240.35 + }, + { + "smiles": "CC1(CCC(C2C1CC(C2)(C)C)(C)C)C", + "cid": 41207, + "name": "Compound_41207", + "mw": 208.39 + }, + { + "smiles": "CCCCCCCCCCC(C)CCCCCCCCC", + "cid": 41208, + "name": "Compound_41208", + "mw": 296.58 + }, + { + "smiles": "CCC(C)CCCCC(C)CCCC(C)CCCC(C)C", + "cid": 41209, + "name": "Compound_41209", + "mw": 296.58 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N", + "cid": 41211, + "name": "Compound_41211", + "mw": 347.22 + }, + { + "smiles": "CCCCCOCCC1CCCCC1", + "cid": 41212, + "name": "Compound_41212", + "mw": 198.35 + }, + { + "smiles": "C(C(=O)[O-])P(=O)(O)[O-].[Na+].[Na+]", + "cid": 41213, + "name": "Compound_41213", + "mw": 184.0 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)C(=O)O", + "cid": 41214, + "name": "Compound_41214", + "mw": 333.77 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=CC=C3O)C=CC(=C2)OC)CC(=O)O", + "cid": 41215, + "name": "Compound_41215", + "mw": 339.35 + }, + { + "smiles": "CC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 41218, + "name": "Compound_41218", + "mw": 344.8 + }, + { + "smiles": "CCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", + "cid": 41219, + "name": "Compound_41219", + "mw": 270.38 + }, + { + "smiles": "CC(=O)OCOC1=CC=C(C=C1)C(C)(C)C", + "cid": 41220, + "name": "Compound_41220", + "mw": 222.28 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC(=C2)OC", + "cid": 41221, + "name": "Compound_41221", + "mw": 177.25 + }, + { + "smiles": "CCN(CCCCO)N=O", + "cid": 41223, + "name": "Compound_41223", + "mw": 146.19 + }, + { + "smiles": "CCN(CCCC(=O)O)N=O", + "cid": 41224, + "name": "Compound_41224", + "mw": 160.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3", + "cid": 41225, + "name": "Compound_41225", + "mw": 239.23 + }, + { + "smiles": "C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3", + "cid": 41226, + "name": "Compound_41226", + "mw": 245.26 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)NC(=O)O2)O", + "cid": 41227, + "name": "Compound_41227", + "mw": 179.17 + }, + { + "smiles": "CCC(C1=CC2=C(C=C1)NC(=O)O2)O", + "cid": 41228, + "name": "Compound_41228", + "mw": 193.2 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC3=C(C=C2)NC(=O)O3)O", + "cid": 41229, + "name": "Compound_41229", + "mw": 241.25 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C2=CC3=C(C=C2)NC(=O)O3)O", + "cid": 41230, + "name": "Compound_41230", + "mw": 255.27 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)C", + "cid": 41231, + "name": "Compound_41231", + "mw": 191.19 + }, + { + "smiles": "CCOC(=O)NC1=CC=CO1", + "cid": 41232, + "name": "Compound_41232", + "mw": 155.15 + }, + { + "smiles": "CC1(SCCS1)C2=CNC3=CC=CC=C32", + "cid": 41233, + "name": "Compound_41233", + "mw": 235.38 + }, + { + "smiles": "CC(C)(C)C(C)(C)CC1=CC=C(C=C1)O", + "cid": 41234, + "name": "Compound_41234", + "mw": 206.33 + }, + { + "smiles": "C1CCC(C1)CCC(=CCC2CCCC2)CCC3CCCC3", + "cid": 41235, + "name": "Compound_41235", + "mw": 302.55 + }, + { + "smiles": "CCC1CCCCC1CC2CCCCC2", + "cid": 41236, + "name": "Compound_41236", + "mw": 208.39 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)[O-])C4=CC=C(C=C4)OS(=O)(=O)[O-].[Na+].[Na+]", + "cid": 41237, + "name": "Compound_41237", + "mw": 535.46 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O", + "cid": 41238, + "name": "Compound_41238", + "mw": 491.5 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC=CN2)C(=O)C3=CC=C(C=C3)Cl", + "cid": 41239, + "name": "Compound_41239", + "mw": 282.73 + }, + { + "smiles": "CC(C)N(CCN1C(=O)CCCC2=CC=CC=C21)C(C)C", + "cid": 41240, + "name": "Compound_41240", + "mw": 288.44 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C(=O)C1)CC3=NCCN3", + "cid": 41241, + "name": "Compound_41241", + "mw": 243.31 + }, + { + "smiles": "C1CCN(C1)CCN2C(=O)CCCC3=CC=CC=C32", + "cid": 41242, + "name": "Compound_41242", + "mw": 258.37 + }, + { + "smiles": "CC(C)N(CCCN1C(=O)CCCC2=CC=CC=C21)C(C)C", + "cid": 41243, + "name": "Compound_41243", + "mw": 302.46 + }, + { + "smiles": "CN(C)CCN1C(=O)CCCC2=CC=CC=C21", + "cid": 41244, + "name": "Compound_41244", + "mw": 232.33 + }, + { + "smiles": "CC(C)N(CCN1C(=O)CCCC2=C1C=CC(=C2)OC)C(C)C", + "cid": 41245, + "name": "Compound_41245", + "mw": 318.46 + }, + { + "smiles": "CC(C)N(CCN1C(=O)CCCC2=C1C=C(C=C2)OC)C(C)C", + "cid": 41246, + "name": "Compound_41246", + "mw": 318.46 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C(=O)C1C3=CC=C(C=C3)Cl)CC4=NCCN4", + "cid": 41247, + "name": "Compound_41247", + "mw": 353.85 + }, + { + "smiles": "C1CCN(C2=CC=CC=C2C1)CCN3CCCC3", + "cid": 41248, + "name": "Compound_41248", + "mw": 244.38 + }, + { + "smiles": "CC(C)N(CCN1CCCCC2=CC=CC=C21)C(C)C", + "cid": 41249, + "name": "Compound_41249", + "mw": 274.45 + }, + { + "smiles": "CC(C)N(CCCN1CCCCC2=CC=CC=C21)C(C)C", + "cid": 41250, + "name": "Compound_41250", + "mw": 288.48 + }, + { + "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(C)C(=O)O)Cl", + "cid": 41251, + "name": "Compound_41251", + "mw": 327.72 + }, + { + "smiles": "C[NH+](CCBr)CCI.[Cl-]", + "cid": 41253, + "name": "Compound_41253", + "mw": 328.42 + }, + { + "smiles": "CN(CCBr)CCI", + "cid": 41254, + "name": "Compound_41254", + "mw": 291.96 + }, + { + "smiles": "C[NH+](CCF)CCI.[Cl-]", + "cid": 41255, + "name": "Compound_41255", + "mw": 267.51 + }, + { + "smiles": "CN(CCF)CCI", + "cid": 41256, + "name": "Compound_41256", + "mw": 231.05 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", + "cid": 41257, + "name": "Compound_41257", + "mw": 241.25 + }, + { + "smiles": "C1CC(=O)C2CC=CCC2C1=O", + "cid": 41258, + "name": "Compound_41258", + "mw": 164.2 + }, + { + "smiles": "CCCC[Pb](C)(C)C", + "cid": 41259, + "name": "Compound_41259", + "mw": 309.42 + }, + { + "smiles": "CCCCCCCCC1CCCC2C1C(CCC2C)C", + "cid": 41260, + "name": "Compound_41260", + "mw": 278.52 + }, + { + "smiles": "COC1=CC=C(C=C1)CN[Si](C)(C)C", + "cid": 41261, + "name": "Compound_41261", + "mw": 209.36 + }, + { + "smiles": "CC(C)C1CCC(CC1)CC2CCCCC2", + "cid": 41262, + "name": "Compound_41262", + "mw": 222.42 + }, + { + "smiles": "CCOC(=O)C#CC(=O)C1CCC1", + "cid": 41263, + "name": "Compound_41263", + "mw": 180.2 + }, + { + "smiles": "CC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC.[Br-]", + "cid": 41264, + "name": "Compound_41264", + "mw": 417.3 + }, + { + "smiles": "CCC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC.[Br-]", + "cid": 41266, + "name": "Compound_41266", + "mw": 431.33 + }, + { + "smiles": "CCC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", + "cid": 41268, + "name": "Compound_41268", + "mw": 352.43 + }, + { + "smiles": "COC1=C(C=C2C3C4=CC=CC=C4NC(=O)C(N3CCC2=C1)C5=CC=CC=C5)OC", + "cid": 41269, + "name": "Compound_41269", + "mw": 400.48 + }, + { + "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCC1", + "cid": 41270, + "name": "Compound_41270", + "mw": 256.34 + }, + { + "smiles": "CC1CCCC2=C1OC3=C2C=[NH+]C=C3.[Cl-]", + "cid": 41271, + "name": "Compound_41271", + "mw": 223.7 + }, + { + "smiles": "CC1CCCC2=C1OC3=C2C=NC=C3", + "cid": 41272, + "name": "Compound_41272", + "mw": 187.24 + }, + { + "smiles": "CC[NH+](CC)CCC(=O)C1CCC2=C(C1)C3=C(O2)C=CN=C3.[Cl-]", + "cid": 41273, + "name": "Compound_41273", + "mw": 336.86 + }, + { + "smiles": "CCN(CC)CCC(=O)C1CCC2=C(C1)C3=C(O2)C=CN=C3", + "cid": 41274, + "name": "Compound_41274", + "mw": 300.4 + }, + { + "smiles": "C1C[NH+](CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 41275, + "name": "Compound_41275", + "mw": 373.86 + }, + { + "smiles": "C1CN(CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 41276, + "name": "Compound_41276", + "mw": 337.39 + }, + { + "smiles": "CC1C[NH+](CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 41277, + "name": "Compound_41277", + "mw": 387.88 + }, + { + "smiles": "CC1CN(CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 41278, + "name": "Compound_41278", + "mw": 351.42 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3", + "cid": 41279, + "name": "Compound_41279", + "mw": 324.43 + }, + { + "smiles": "CC(CN1CCN(CC1)C2=CC=CC=N2)NC(=O)C3=CC=C(C=C3)N", + "cid": 41280, + "name": "Compound_41280", + "mw": 339.44 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC#N)[N+](=O)[O-]", + "cid": 41281, + "name": "Compound_41281", + "mw": 174.16 + }, + { + "smiles": "CCCCCCC(C)CCCC(C)CCCC(C)C", + "cid": 41282, + "name": "Compound_41282", + "mw": 268.53 + }, + { + "smiles": "CCCCCCCCC1=C2C(=CC=C(C2=CC=C1)C)C", + "cid": 41283, + "name": "Compound_41283", + "mw": 268.44 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)C(C)(C)Cl", + "cid": 41284, + "name": "Compound_41284", + "mw": 210.7 + }, + { + "smiles": "CCCC[C@@H]1[C@@H](CC(=O)O1)C", + "cid": 41285, + "name": "Compound_41285", + "mw": 156.22 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 41286, + "name": "Compound_41286", + "mw": 394.31 + }, + { + "smiles": "CC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 41288, + "name": "Compound_41288", + "mw": 408.34 + }, + { + "smiles": "CCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 41289, + "name": "Compound_41289", + "mw": 436.39 + }, + { + "smiles": "CCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 41291, + "name": "Compound_41291", + "mw": 464.44 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 41293, + "name": "Compound_41293", + "mw": 520.55 + }, + { + "smiles": "CCCCN(C)CC(=O)C1=CC2=C(CCC2)C=C1", + "cid": 41296, + "name": "Compound_41296", + "mw": 245.37 + }, + { + "smiles": "C1CCCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2", + "cid": 41298, + "name": "Compound_41298", + "mw": 257.38 + }, + { + "smiles": "C1CCCN(CC1)CC(C2=CC3=C(CCC3)C=C2)O", + "cid": 41300, + "name": "Compound_41300", + "mw": 259.39 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2", + "cid": 41302, + "name": "Compound_41302", + "mw": 258.36 + }, + { + "smiles": "C1[C@H]([C@H](C([C@H]1O)C=C[C@@H](COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O", + "cid": 41305, + "name": "Compound_41305", + "mw": 458.47 + }, + { + "smiles": "CCCCCC(C)CCCC(C)CCC", + "cid": 41306, + "name": "Compound_41306", + "mw": 212.42 + }, + { + "smiles": "CC1CCCC2=C(C3=CC=CC=C3N=C12)C", + "cid": 41307, + "name": "Compound_41307", + "mw": 211.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C(C3=CN=CC=C3)O", + "cid": 41308, + "name": "Compound_41308", + "mw": 224.26 + }, + { + "smiles": "C1(C(C(=C(Cl)Cl)C1=C(Cl)Cl)Cl)Cl", + "cid": 41309, + "name": "Compound_41309", + "mw": 286.8 + }, + { + "smiles": "CCCCCCCCC(CCC)CCCC", + "cid": 41310, + "name": "Compound_41310", + "mw": 226.45 + }, + { + "smiles": "CCCCCCCCCCC(CC)CCC", + "cid": 41311, + "name": "Compound_41311", + "mw": 226.45 + }, + { + "smiles": "C1CC[NH+](C1)CCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 41312, + "name": "Compound_41312", + "mw": 375.9 + }, + { + "smiles": "C1CCN(C1)CCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 41313, + "name": "Compound_41313", + "mw": 339.44 + }, + { + "smiles": "CCCCCCC1=C(C(=CC=C1)O)C2=NC3=C(C=CC=C3O)C(=C2)C(=O)O", + "cid": 41314, + "name": "Compound_41314", + "mw": 365.43 + }, + { + "smiles": "CC(C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)C(C)OC(=O)C)OC(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]", + "cid": 41315, + "name": "Compound_41315", + "mw": 720.82 + }, + { + "smiles": "CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC", + "cid": 41317, + "name": "Compound_41317", + "mw": 326.44 + }, + { + "smiles": "CC(=O)N(C1=CC=CC2=C1C3=CC=CC=C3C2)OC(=O)C", + "cid": 41318, + "name": "Compound_41318", + "mw": 281.31 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)NN(C)C)CCC4=C3C=CC(=C4)O", + "cid": 41319, + "name": "Compound_41319", + "mw": 358.48 + }, + { + "smiles": "CCCCCCCCCCCCN(C)N=O", + "cid": 41320, + "name": "Compound_41320", + "mw": 228.38 + }, + { + "smiles": "C=C1CC[C@]2([C@@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O", + "cid": 41321, + "name": "Compound_41321", + "mw": 339.44 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2", + "cid": 41322, + "name": "Compound_41322", + "mw": 302.33 + }, + { + "smiles": "CC12CCCCCCC1CC(=O)C2", + "cid": 41324, + "name": "Compound_41324", + "mw": 180.29 + }, + { + "smiles": "CC12CCCCCCC1CCC(=O)C2", + "cid": 41325, + "name": "Compound_41325", + "mw": 194.32 + }, + { + "smiles": "CCCCC(C)(C(=O)OCC)C(=O)OCC", + "cid": 41326, + "name": "Compound_41326", + "mw": 230.3 + }, + { + "smiles": "CN1C(=CN=C1C=C2CCC3=C(C2=O)C=CC(=C3)OCCN(C)C)[N+](=O)[O-]", + "cid": 41328, + "name": "Compound_41328", + "mw": 370.41 + }, + { + "smiles": "CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)C", + "cid": 41329, + "name": "Compound_41329", + "mw": 324.64 + }, + { + "smiles": "CCOC(=O)C=CC(=O)O", + "cid": 41331, + "name": "Compound_41331", + "mw": 144.13 + }, + { + "smiles": "CSC(CNC(=O)C1=CNC2=CC=CC=C21)(C3=CNC4=CC=CC=C43)O", + "cid": 41332, + "name": "Compound_41332", + "mw": 365.46 + }, + { + "smiles": "CCCC(C)(C=C)O", + "cid": 41333, + "name": "Compound_41333", + "mw": 114.19 + }, + { + "smiles": "CC(=O)[O-].C1CCC(CC1)NC=[NH+]C2CCCCC2", + "cid": 41335, + "name": "Compound_41335", + "mw": 268.4 + }, + { + "smiles": "C1CCC(CC1)NC=NC2CCCCC2", + "cid": 41336, + "name": "Compound_41336", + "mw": 208.35 + }, + { + "smiles": "C1=CC2=CC3=C(C(=CC=C3)C[NH3+])N=C2C(=C1)C[NH3+].[Cl-].[Cl-]", + "cid": 41337, + "name": "Compound_41337", + "mw": 310.23 + }, + { + "smiles": "C1=CC2=CC3=C(C(=CC=C3)CN)N=C2C(=C1)CN", + "cid": 41338, + "name": "Compound_41338", + "mw": 237.31 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)CN=C(C4=CC=NC=C4)N)C(=O)O)C", + "cid": 41340, + "name": "Compound_41340", + "mw": 510.58 + }, + { + "smiles": "CC(C(Br)Br)Cl", + "cid": 41341, + "name": "Compound_41341", + "mw": 236.33 + }, + { + "smiles": "CCCCC(CC)CCC(C)Br", + "cid": 41342, + "name": "Compound_41342", + "mw": 235.21 + }, + { + "smiles": "CC(C)(C(=O)OC)OC1=CC=C(C=C1)Cl", + "cid": 41343, + "name": "Compound_41343", + "mw": 228.68 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC(C)CC(C)CC", + "cid": 41344, + "name": "Compound_41344", + "mw": 605.18 + }, + { + "smiles": "CC[NH+](CC1=CC=CC=C1)CC(COC2=C3C(=C(C4=C2OC=CC4=O)O)C=C(O3)C)O.[Cl-]", + "cid": 41345, + "name": "Compound_41345", + "mw": 459.93 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)CC(COC2=C3C(=C(C4=C2OC=CC4=O)O)C=C(O3)C)O", + "cid": 41346, + "name": "Compound_41346", + "mw": 423.47 + }, 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"smiles": "CC1=CC2=C(C3=C(C(=C2O1)OCC(CNC(C)(C)C)O)OC=CC3=O)O", + "cid": 41354, + "name": "Compound_41354", + "mw": 361.39 + }, + { + "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(C[NH2+]C(C)C)O)C2=O)OC.[Cl-]", + "cid": 41355, + "name": "Compound_41355", + "mw": 397.86 + }, + { + "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(CNC(C)C)O)C2=O)OC", + "cid": 41356, + "name": "Compound_41356", + "mw": 361.39 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)CN=C(N)N", + "cid": 41357, + "name": "Compound_41357", + "mw": 183.64 + }, + { + "smiles": "CCCCCCCCCCCCC(C)OC(=O)CCCCCCC", + "cid": 41358, + "name": "Compound_41358", + "mw": 340.59 + }, + { + "smiles": "CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5(C4CCC5)C)C)C)C)C", + "cid": 41359, + "name": "Compound_41359", + "mw": 370.67 + }, + { + "smiles": "C1=CC(=C2C(=C1O)C(=CN2)CCN)O", + "cid": 41360, + "name": "Compound_41360", + "mw": 192.22 + }, + { + "smiles": "C1=CC(=C2C(=C1O)C(=CN2)CCCN)O", + "cid": 41361, + "name": "Compound_41361", + "mw": 206.24 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 41362, + "name": "Compound_41362", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 41363, + "name": "Compound_41363", + "mw": 360.88 + }, + { + "smiles": "C1C[C@H]([C@@H]1CS)N.Cl", + "cid": 41364, + "name": "Compound_41364", + "mw": 153.68 + }, + { + "smiles": "C1CC(C1CS)N", + "cid": 41365, + "name": "Compound_41365", + "mw": 117.22 + }, + { + "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OC)C2=O)OCC(C[NH2+]C(C)C)O.[Cl-]", + "cid": 41366, + "name": "Compound_41366", + "mw": 397.86 + }, + { + "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OC)C2=O)OCC(CNC(C)C)O", + "cid": 41367, + "name": "Compound_41367", + "mw": 361.39 + }, + { + "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O", + "cid": 41368, + "name": "Compound_41368", + "mw": 295.77 + }, + { + "smiles": "CC(C)(C)P(=O)(C1=CC=CC=C1)F", + "cid": 41369, + "name": "Compound_41369", + "mw": 200.19 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=NC3=C(C=CN=C3)N=N2", + "cid": 41370, + "name": "Compound_41370", + "mw": 222.25 + }, + { + "smiles": "CC(COC(=O)C=C(C)C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3.C=CN1CCCC1=O", + "cid": 41371, + "name": "Compound_41371", + "mw": 439.51 + }, + { + "smiles": "COCN1C(=O)C(N(C1=O)COC)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 41372, + "name": "Compound_41372", + "mw": 340.38 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N1)COC(=O)C)C2=CC=CC=C2", + "cid": 41373, + "name": "Compound_41373", + "mw": 276.29 + }, + { + "smiles": "CCCCCCCCC1CCCC2=C(C=CC(=C12)C)C", + "cid": 41374, + "name": "Compound_41374", + "mw": 272.48 + }, + { + "smiles": "CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O", + "cid": 41375, + "name": "Compound_41375", + "mw": 424.39 + }, + { + "smiles": "CC1=C(N=CN1)CSCCNC(=NCCCC2=CN=CN2)N", + "cid": 41376, + "name": "Compound_41376", + "mw": 321.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CC[NH3+])C2=CC=CC=C2.[Cl-]", + "cid": 41377, + "name": "Compound_41377", + "mw": 245.75 + }, + { + "smiles": "C1=CC=C(C=C1)C(=CCN)C2=CC=CC=C2", + "cid": 41378, + "name": "Compound_41378", + "mw": 209.29 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC1C(CC(CC1C)C)C", + "cid": 41379, + "name": "Compound_41379", + "mw": 378.73 + }, + { + "smiles": "CC(=O)C=CCCCC=C", + "cid": 41380, + "name": "Compound_41380", + "mw": 138.21 + }, + { + "smiles": "CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", + "cid": 41381, + "name": "Compound_41381", + "mw": 333.27 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)C)C", + "cid": 41382, + "name": "Compound_41382", + "mw": 296.39 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN3CCOCC3)C", + "cid": 41383, + "name": "Compound_41383", + "mw": 338.43 + }, + { + "smiles": "CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 41384, + "name": "Compound_41384", + "mw": 380.55 + }, + { + "smiles": "CC1=C(S(=O)(=O)CCS1(=O)=O)C", + "cid": 41385, + "name": "Compound_41385", + "mw": 210.28 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)Cl)Cl)N2C(=O)CC(=N2)N", + "cid": 41386, + "name": "Compound_41386", + "mw": 272.13 + }, + { + "smiles": "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H](C23CC[C@H](C1([C@H]2C(=O)CC3)C)C)C)O)(C)C=C", + "cid": 41388, + "name": "Compound_41388", + "mw": 493.75 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)Cl)O", + "cid": 41389, + "name": "Compound_41389", + "mw": 232.67 + }, + { + "smiles": "C[Si](C)(C)N1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 41390, + "name": "Compound_41390", + "mw": 342.9 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", + "cid": 41392, + "name": "Compound_41392", + "mw": 352.5 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C=O", + "cid": 41394, + "name": "Compound_41394", + "mw": 338.48 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 41395, + "name": "Compound_41395", + "mw": 545.71 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N", + "cid": 41396, + "name": "Compound_41396", + "mw": 353.49 + }, + { + "smiles": "CC(=O)OCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C", + "cid": 41398, + "name": "Compound_41398", + "mw": 382.53 + }, + { + "smiles": "CN1CCN(CC1)C2CC3C=CC=CC3SC4=C2C=C(C=C4)CO", + "cid": 41400, + "name": "Compound_41400", + "mw": 342.51 + }, + { + "smiles": "C(=CC(=O)O)C(O)O", + "cid": 41401, + "name": "Compound_41401", + "mw": 118.09 + }, + { + "smiles": "CCOC1=CC=CC2=C1OCN(C2)CCC3=CC=CC=C3", + "cid": 41402, + "name": "Compound_41402", + "mw": 283.37 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=CN(C)SC2=CC=C(C=C2)Cl)C", + "cid": 41403, + "name": "Compound_41403", + "mw": 304.85 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 41404, + "name": "Compound_41404", + "mw": 326.44 + }, + { + "smiles": "CC(C)(C)CCCC=O", + "cid": 41406, + "name": "Compound_41406", + "mw": 128.22 + }, + { + "smiles": "C(CSC(=[NH2+])N)[NH+](CCSC(=[NH2+])N)CCSC(=[NH2+])N.[Cl-].[Cl-].[Cl-].[Cl-]", + "cid": 41407, + "name": "Compound_41407", + "mw": 469.36 + }, + { + "smiles": "C(CSC(=N)N)N(CCSC(=N)N)CCSC(=N)N", + "cid": 41408, + "name": "Compound_41408", + "mw": 323.52 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O", + "cid": 41410, + "name": "Compound_41410", + "mw": 317.77 + }, + { + "smiles": "CC(C)COC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O", + "cid": 41412, + "name": "Compound_41412", + "mw": 299.75 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O)N(CCCl)CCCl", + "cid": 41413, + "name": "Compound_41413", + "mw": 457.79 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O", + "cid": 41415, + "name": "Compound_41415", + "mw": 333.77 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)Cl", + "cid": 41416, + "name": "Compound_41416", + "mw": 457.79 + }, + { + "smiles": "C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCBr)Cl", + "cid": 41417, + "name": "Compound_41417", + "mw": 334.6 + }, + { + "smiles": "C1CC1C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 41418, + "name": "Compound_41418", + "mw": 250.77 + }, + { + "smiles": "C1CC1CNCCC2=CNC3=CC=CC=C32", + "cid": 41419, + "name": "Compound_41419", + "mw": 214.31 + }, + { + "smiles": "C1CC1[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 41420, + "name": "Compound_41420", + "mw": 236.75 + }, + { + "smiles": "C1CC1NCCC2=CNC3=CC=CC=C32", + "cid": 41421, + "name": "Compound_41421", + "mw": 200.29 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC[NH2+]C3CC3.[Cl-]", + "cid": 41422, + "name": "Compound_41422", + "mw": 266.77 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CCNC3CC3", + "cid": 41423, + "name": "Compound_41423", + "mw": 230.31 + }, + { + "smiles": "COC1=CC=CC2=C1NC=C2CC[NH2+]C3CC3.[Cl-]", + "cid": 41424, + "name": "Compound_41424", + "mw": 266.77 + }, + { + "smiles": "COC1=CC=CC2=C1NC=C2CCNC3CC3", + "cid": 41425, + "name": "Compound_41425", + "mw": 230.31 + }, + { + "smiles": "CC1CCCC2C1(CC(CC2=O)C(C)C)C", + "cid": 41426, + "name": "Compound_41426", + "mw": 222.37 + }, + { + "smiles": "CC1CCCC2C1(CC(C(=O)C2)C(C)C)C", + "cid": 41427, + "name": "Compound_41427", + "mw": 222.37 + }, + { + "smiles": "C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", + "cid": 41428, + "name": "Compound_41428", + "mw": 256.47 + }, + { + "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)F", + "cid": 41429, + "name": "Compound_41429", + "mw": 184.6 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]", + "cid": 41430, + "name": "Compound_41430", + "mw": 225.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 41431, + "name": "Compound_41431", + "mw": 396.7 + }, + { + "smiles": "CC1CN(CC(N1N=O)C)N=O", + "cid": 41432, + "name": "Compound_41432", + "mw": 172.19 + }, + { + "smiles": "CNC(=O)ON=C1CSCCS1", + "cid": 41433, + "name": "Compound_41433", + "mw": 206.29 + }, + { + "smiles": "CCN(C1=CC=C(C=C1)N=NC2=CC=CC=C2)OC(=O)C3=CC=CC=C3", + "cid": 41434, + "name": "Compound_41434", + "mw": 345.4 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", + "cid": 41435, + "name": "Compound_41435", + "mw": 345.4 + }, + { + "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", + "cid": 41436, + "name": "Compound_41436", + "mw": 359.43 + }, + { + "smiles": "CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC", + "cid": 41437, + "name": "Compound_41437", + "mw": 239.32 + }, + { + "smiles": "C=CCN(CCO)CCO.C=CCN(CCO)CCO.[Cl-].[Cl-].[Co+2]", + "cid": 41438, + "name": "Compound_41438", + "mw": 420.24 + }, + { + "smiles": "C=CCN(CCO)CCO", + "cid": 41439, + "name": "Compound_41439", + "mw": 145.2 + }, + { + "smiles": "CCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC", + "cid": 41440, + "name": "Compound_41440", + "mw": 450.88 + }, + { + "smiles": "CCOC(C#CC(=O)C)OCC", + "cid": 41441, + "name": "Compound_41441", + "mw": 170.21 + }, + { + "smiles": "CC(C)CCC#CC(C)(C)C", + "cid": 41442, + "name": "Compound_41442", + "mw": 152.28 + }, + { + "smiles": "C1=CC(=CC=C1C(=CC=O)Cl)I", + "cid": 41443, + "name": "Compound_41443", + "mw": 292.5 + }, + { + "smiles": "C(CCCNC(=O)OCC#CI)CCNC(=O)OCC#CI", + "cid": 41444, + "name": "Compound_41444", + "mw": 532.12 + }, + { + "smiles": "CC1=CC(=C2C(=CC=C3C2=NC=N3)N1)NC4=CC=C(C=C4)N(C)C(=O)C.Cl", + "cid": 41445, + "name": "Compound_41445", + "mw": 381.87 + }, + { + "smiles": "CC1=CC(=C2C(=CC=C3C2=NC=N3)N1)NC4=CC=C(C=C4)N(C)C(=O)C", + "cid": 41446, + "name": "Compound_41446", + "mw": 345.41 + }, + { + "smiles": "C1CC2CC3C(C2C1)O3", + "cid": 41447, + "name": "Compound_41447", + "mw": 124.18 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O", + "cid": 41448, + "name": "Compound_41448", + "mw": 268.27 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)O", + "cid": 41449, + "name": "Compound_41449", + "mw": 353.42 + }, + { + "smiles": "CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)O", + "cid": 41450, + "name": "Compound_41450", + "mw": 367.45 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OCC(CNC(C)C)O", + "cid": 41451, + "name": "Compound_41451", + "mw": 367.45 + }, + { + "smiles": "CC1(CC(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)OCC(CNC(C)(C)C)O", + "cid": 41452, + "name": "Compound_41452", + "mw": 383.49 + }, + { + "smiles": "CC(CCC(CCCCC(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C", + "cid": 41453, + "name": "Compound_41453", + "mw": 591.15 + }, + { + "smiles": "C[NH+]1CCN(CC1)C2=C(C(=NC(=N2)N(C)C(=O)C3=CC=CC=C3)Cl)SC.[Cl-]", + "cid": 41454, + "name": "Compound_41454", + "mw": 428.39 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C(=NC(=N2)N(C)C(=O)C3=CC=CC=C3)Cl)SC", + "cid": 41455, + "name": "Compound_41455", + "mw": 391.93 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", + "cid": 41456, + "name": "Compound_41456", + "mw": 277.2 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)Cl", + "cid": 41457, + "name": "Compound_41457", + "mw": 240.73 + }, + { + "smiles": "CC1(C2=CC=CC=C2NC1=O)N3CCCCC3", + "cid": 41458, + "name": 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"CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O.O", + "cid": 41476, + "name": "Compound_41476", + "mw": 565.73 + }, + { + "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CSC(=O)C(C)(C)C)O)C)O", + "cid": 41477, + "name": "Compound_41477", + "mw": 462.65 + }, + { + "smiles": "C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-]", + "cid": 41478, + "name": "Compound_41478", + "mw": 406.28 + }, + { + "smiles": "C1=CC(=CC=C1C2(C(=O)N(C(=O)N2Cl)Cl)C3=CC=C(C=C3)Cl)Cl", + "cid": 41479, + "name": "Compound_41479", + "mw": 390.05 + }, + { + "smiles": "CCOC(=O)C1=C2CCC(C2=CC=C1)(C)C", + "cid": 41480, + "name": "Compound_41480", + "mw": 218.3 + }, + { + "smiles": "C(CSCC(=O)O)C(C(=O)O)N", + "cid": 41481, + "name": "Compound_41481", + "mw": 193.22 + }, + { + "smiles": "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O", + "cid": 41482, + "name": "Compound_41482", + "mw": 1624.53 + }, + { + "smiles": "CCCCOC(=O)N(CC)N=O", + "cid": 41483, + "name": "Compound_41483", + "mw": 174.2 + }, + { + "smiles": "CC(C(=O)[O-])OC1=CC(=C(C=C1Cl)Cl)Cl.C[NH2+]C", + "cid": 41484, + "name": "Compound_41484", + "mw": 314.6 + }, + { + "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC.[Cl-]", + "cid": 41485, + "name": "Compound_41485", + "mw": 390.93 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C=CC(=O)O", + "cid": 41486, + "name": "Compound_41486", + "mw": 206.2 + }, + { + "smiles": "CCC(C1=CC2=C(CC1)C=C(C=C2)OC)C(C)(C)C(=O)O", + "cid": 41487, + "name": "Compound_41487", + "mw": 288.39 + }, + { + "smiles": "CCCC(C1=CC2=C(CC1)C=C(C=C2)OC)C(C)(C)C(=O)O", + "cid": 41488, + "name": "Compound_41488", + "mw": 302.41 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OCCN4CCCC4", + "cid": 41489, + "name": "Compound_41489", + "mw": 413.56 + }, + { + "smiles": "CCCCN(CC(CC)O)N=O", + "cid": 41490, + "name": "Compound_41490", + "mw": 174.24 + }, + { + "smiles": "CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)CI)C", + "cid": 41491, + "name": "Compound_41491", + "mw": 512.56 + }, + { + "smiles": "CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O", + "cid": 41492, + "name": "Compound_41492", + "mw": 560.51 + }, + { + "smiles": "CC(C)CC(=O)CC(C)(CCC(=O)C1=COC=C1)O", + "cid": 41493, + "name": "Compound_41493", + "mw": 266.34 + }, + { + "smiles": "CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(C)O)O", + "cid": 41496, + "name": "Compound_41496", + "mw": 293.36 + }, + { + "smiles": "CCCCC=CC=CC(C)(C)C", + "cid": 41497, + "name": "Compound_41497", + "mw": 166.31 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)CBr)CCC4=CC(=O)CCC34", + 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"Compound_41506", + "mw": 346.37 + }, + { + "smiles": "CC1([C@@H]([C@@H]1C(=O)O)C=C(Cl)Cl)C", + "cid": 41507, + "name": "Compound_41507", + "mw": 209.07 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)CC(C)C", + "cid": 41508, + "name": "Compound_41508", + "mw": 162.28 + }, + { + "smiles": "CCC(=C)COC(=O)C", + "cid": 41509, + "name": "Compound_41509", + "mw": 128.17 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 41510, + "name": "Compound_41510", + "mw": 409.31 + }, + { + "smiles": "C#CCOC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O", + "cid": 41511, + "name": "Compound_41511", + "mw": 281.31 + }, + { + "smiles": "C1CC[NH+](CC1)CC#CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", + "cid": 41512, + "name": "Compound_41512", + "mw": 322.84 + }, + { + "smiles": "C1CCN(CC1)CC#CCN2C(=O)C3CC=CCC3C2=O", + "cid": 41513, + "name": "Compound_41513", + "mw": 286.38 + }, + { + "smiles": "CCCCC#CC#CC(C)(C)C", + "cid": 41514, + "name": "Compound_41514", + "mw": 162.28 + }, + { + "smiles": "CC1CC=C(C2=C1C=CC(=C2)C)C", + "cid": 41515, + "name": "Compound_41515", + "mw": 172.27 + }, + { + "smiles": "CCC=CCC=CCC=CCCCCCCCCCC(=O)OC", + "cid": 41516, + "name": "Compound_41516", + "mw": 320.52 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 41517, + "name": "Compound_41517", + "mw": 424.75 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 41518, + "name": "Compound_41518", + "mw": 438.78 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)CCC(=O)O)C)C", + "cid": 41519, + "name": "Compound_41519", + "mw": 206.28 + }, + { + "smiles": "CC1C(C(=O)C=C1C)C", + "cid": 41520, + "name": "Compound_41520", + "mw": 124.18 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 41521, + "name": "Compound_41521", + "mw": 411.33 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 41522, + "name": "Compound_41522", + "mw": 374.86 + }, + { + "smiles": "CCOC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC", + "cid": 41523, + "name": "Compound_41523", + "mw": 332.36 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC", + "cid": 41524, + "name": "Compound_41524", + "mw": 302.33 + }, + { + "smiles": "CC(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O", + "cid": 41525, + "name": "Compound_41525", + "mw": 304.35 + }, + { + "smiles": "CC(C)(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O", + "cid": 41526, + "name": "Compound_41526", + "mw": 318.38 + }, + { + "smiles": "C1=C2C(=C(C(=C1Br)Br)Br)C(=C(C(=C2Br)Br)Br)Br", + "cid": 41527, + "name": "Compound_41527", + "mw": 680.45 + }, + { + "smiles": "CC(C)[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 41528, + "name": "Compound_41528", + "mw": 229.75 + }, + { + "smiles": "CC(C)NC(C)C(C1=CC=CC=C1)O", + "cid": 41529, + "name": "Compound_41529", + "mw": 193.29 + }, + { + "smiles": "CC(C)[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 41530, + "name": "Compound_41530", + "mw": 231.72 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O", + "cid": 41531, + "name": "Compound_41531", + "mw": 268.27 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(C=C3)Cl)C(=O)O", + "cid": 41532, + "name": "Compound_41532", + "mw": 316.74 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2)C(=O)O", + "cid": 41533, + "name": "Compound_41533", + "mw": 282.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC=C(C4=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41534, + "name": "Compound_41534", + "mw": 292.25 + }, + { + "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F.Cl", + "cid": 41535, + "name": "Compound_41535", + "mw": 424.34 + }, + { + "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 41536, + "name": "Compound_41536", + "mw": 387.88 + }, + { + "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(F)F)C", + "cid": 41537, + "name": "Compound_41537", + "mw": 346.37 + }, + { + "smiles": "CC1([C@@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", + "cid": 41538, + "name": "Compound_41538", + "mw": 480.2 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"CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2N(C)C(=O)CN3CCCCC3", + "cid": 41547, + "name": "Compound_41547", + "mw": 365.48 + }, + { + "smiles": "CC1=CC=C(C=C1)N(C)C(=O)C2=CC=CC=C2N(C)C(=O)CN3CCCCC3", + "cid": 41548, + "name": "Compound_41548", + "mw": 379.5 + }, + { + "smiles": "CCC1(C2=CC=CC=C2OC(=N1)C[NH+](CC)CC)CC.[Cl-]", + "cid": 41549, + "name": "Compound_41549", + "mw": 310.87 + }, + { + "smiles": "CCC1(C2=CC=CC=C2OC(=N1)CN(CC)CC)CC", + "cid": 41550, + "name": "Compound_41550", + "mw": 274.41 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)Cl", + "cid": 41551, + "name": "Compound_41551", + "mw": 257.55 + }, + { + "smiles": "CC=C(C)C(=O)OCCC1=CC=CC=C1", + "cid": 41552, + "name": "Compound_41552", + "mw": 204.27 + }, + { + "smiles": "C(COC=CC(C(=O)O)N)[NH3+].[Cl-]", + "cid": 41553, + "name": "Compound_41553", + "mw": 196.63 + }, + { + "smiles": "C(COC=CC(C(=O)O)N)N", + "cid": 41554, + "name": "Compound_41554", + "mw": 160.17 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)Cl)Cl", + "cid": 41555, + "name": "Compound_41555", + "mw": 257.55 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 41556, + "name": "Compound_41556", + "mw": 376.88 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C=CC(=C3Cl)Cl)Cl)Cl", + "cid": 41558, + "name": "Compound_41558", + "mw": 305.97 + }, + { + "smiles": "CCCCCCCCCCC(C)(CCCCCC)O", + "cid": 41559, + "name": "Compound_41559", + "mw": 270.5 + }, + { + "smiles": "C1CCC(CC1)C#CCCl", + "cid": 41560, + "name": "Compound_41560", + "mw": 156.66 + }, + { + "smiles": "CC(C)(CCCOC)O", + "cid": 41561, + "name": "Compound_41561", + "mw": 132.2 + }, + { + "smiles": "CCCCOCCCC(=O)O", + "cid": 41562, + "name": "Compound_41562", + "mw": 160.21 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 41563, + "name": "Compound_41563", + "mw": 425.53 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 41564, + "name": "Compound_41564", + "mw": 453.58 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 41565, + "name": "Compound_41565", + "mw": 509.69 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 41566, + "name": "Compound_41566", + "mw": 481.63 + }, + { + "smiles": "CC1=CC(=NC(=N1)SCC(=O)O)C", + "cid": 41567, + "name": "Compound_41567", + "mw": 198.25 + }, + { + "smiles": "CC(COC)OCCCN", + "cid": 41568, + "name": "Compound_41568", + "mw": 147.22 + }, + { + "smiles": "CC1=CC(=C(O1)C)S", + "cid": 41569, + "name": "Compound_41569", + "mw": 128.2 + }, + { + "smiles": "CC1=CC(=C(O1)C)SC(=O)CC(C)C", + "cid": 41570, + "name": "Compound_41570", + "mw": 212.31 + }, + { + "smiles": "CC[C@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[NH+](C)CC[NH+](C)[C@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]", + "cid": 41571, + "name": "Compound_41571", + "mw": 693.66 + }, + { + "smiles": "CC[C@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)N(C)CCN(C)[C@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 41572, + "name": "Compound_41572", + "mw": 620.74 + }, + { + "smiles": "CCOC(=O)COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 41573, + "name": "Compound_41573", + "mw": 352.43 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F", + "cid": 41574, + "name": "Compound_41574", + "mw": 277.69 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCC(=O)O)I", + "cid": 41575, + "name": "Compound_41575", + "mw": 305.07 + }, + { + "smiles": "CCCCCC(=O)NC1=CC(=CC=C1)O", + "cid": 41576, + "name": "Compound_41576", + "mw": 207.27 + }, + { + "smiles": "CCC(C)(C)C(=O)NC1=CC(=CC=C1)O", + "cid": 41577, + "name": "Compound_41577", + "mw": 207.27 + }, + { + "smiles": "CCCCC(C)C(=O)NC1=CC(=CC=C1)O", + "cid": 41578, + "name": "Compound_41578", + "mw": 221.3 + }, + { + "smiles": "CC(=CC(=O)NC1=CC(=CC=C1)O)C", + "cid": 41579, + "name": "Compound_41579", + "mw": 191.23 + }, + { + "smiles": "COC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41580, + "name": "Compound_41580", + "mw": 314.81 + }, + { + "smiles": "COC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41581, + "name": "Compound_41581", + "mw": 278.35 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41582, + "name": "Compound_41582", + "mw": 314.81 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41583, + "name": "Compound_41583", + "mw": 278.35 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41584, + "name": "Compound_41584", + "mw": 328.84 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41585, + "name": "Compound_41585", + "mw": 292.38 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41586, + "name": "Compound_41586", + "mw": 328.84 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41587, + "name": "Compound_41587", + "mw": 292.38 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41588, + "name": "Compound_41588", + "mw": 328.84 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41589, + "name": "Compound_41589", + "mw": 292.38 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41590, + "name": "Compound_41590", + "mw": 342.87 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41591, + "name": "Compound_41591", + "mw": 306.41 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41592, + "name": "Compound_41592", + "mw": 342.87 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41593, + "name": "Compound_41593", + "mw": 306.41 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41594, + "name": "Compound_41594", + "mw": 356.89 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41595, + "name": "Compound_41595", + "mw": 320.43 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41596, + "name": "Compound_41596", + "mw": 356.89 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41597, + "name": "Compound_41597", + "mw": 320.43 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41598, + "name": "Compound_41598", + "mw": 356.89 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41599, + "name": "Compound_41599", + "mw": 320.43 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41600, + "name": "Compound_41600", + "mw": 370.92 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41601, + "name": "Compound_41601", + "mw": 334.46 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41602, + "name": "Compound_41602", + "mw": 370.92 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41603, + "name": "Compound_41603", + "mw": 334.46 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41604, + "name": "Compound_41604", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41605, + "name": "Compound_41605", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41606, + "name": "Compound_41606", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41607, + "name": "Compound_41607", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41608, + "name": "Compound_41608", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41609, + "name": "Compound_41609", + "mw": 348.49 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41610, + "name": "Compound_41610", + "mw": 398.98 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41611, + "name": "Compound_41611", + "mw": 362.51 + }, + { + "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41612, + "name": "Compound_41612", + "mw": 398.98 + }, + { + "smiles": "CCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41613, + "name": "Compound_41613", + "mw": 362.51 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41614, + "name": "Compound_41614", + "mw": 398.98 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCC2", + "cid": 41615, + "name": "Compound_41615", + "mw": 362.51 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41616, + "name": "Compound_41616", + "mw": 413.0 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41617, + "name": "Compound_41617", + "mw": 376.54 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41618, + "name": "Compound_41618", + "mw": 413.0 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41619, + "name": "Compound_41619", + "mw": 376.54 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41620, + "name": "Compound_41620", + "mw": 427.03 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41621, + "name": "Compound_41621", + "mw": 390.57 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41622, + "name": "Compound_41622", + "mw": 427.03 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41623, + "name": "Compound_41623", + "mw": 390.57 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41624, + "name": "Compound_41624", + "mw": 441.06 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 41625, + "name": "Compound_41625", + "mw": 404.6 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 41626, + "name": "Compound_41626", + "mw": 441.06 + }, + { + "smiles": "CCCCCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2", + "cid": 41627, + "name": "Compound_41627", + "mw": 404.6 + }, + { + "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC", + "cid": 41628, + "name": "Compound_41628", + "mw": 391.42 + }, + { + "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2OC(=O)C)CC", + "cid": 41629, + "name": "Compound_41629", + "mw": 359.38 + }, + { + "smiles": "CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2O)CC", + "cid": 41630, + "name": "Compound_41630", + "mw": 317.34 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41631, + "name": "Compound_41631", + "mw": 263.16 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C", + "cid": 41632, + "name": "Compound_41632", + "mw": 269.34 + }, + { + "smiles": "CC(C)(C)C(=O)C1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 41633, + "name": "Compound_41633", + "mw": 254.33 + }, + { + "smiles": "CC(C)(COP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]", + "cid": 41634, + "name": "Compound_41634", + "mw": 337.28 + }, + { + "smiles": "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O", + "cid": 41635, + "name": "Compound_41635", + "mw": 299.22 + }, + { + "smiles": "C1CNCCC1CC2=CNC3=C2C=C(C=C3)O", + "cid": 41636, + "name": "Compound_41636", + "mw": 230.31 + }, + { + "smiles": "CC(C)[NH2+]NC(=O)C(CO)N.[Cl-]", + "cid": 41637, + "name": "Compound_41637", + "mw": 197.67 + }, + { + "smiles": "CC(C)NNC(=O)C(CO)N", + "cid": 41638, + "name": "Compound_41638", + "mw": 161.2 + }, + { + "smiles": "CCN(CC)CC1=CC2=C(C(=C(O2)C)C(=O)OCC)C(=C1O)Cl", + "cid": 41639, + "name": "Compound_41639", + "mw": 339.82 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCOCC3)O)Cl)C", + "cid": 41640, + "name": "Compound_41640", + "mw": 353.8 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCN(CC3)C)O)Cl)C", + "cid": 41641, + "name": "Compound_41641", + "mw": 366.85 + }, + { + "smiles": "CC1=C(C=CC(=C1)O)O.C1=CC(=O)C=CC1=O", + "cid": 41642, + "name": "Compound_41642", + "mw": 232.23 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O", + "cid": 41643, + "name": "Compound_41643", + "mw": 220.31 + }, + { + "smiles": "COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-]", + "cid": 41644, + "name": "Compound_41644", + "mw": 282.14 + }, + { + "smiles": "COC(=O)CC1=NC=CC2=CC=CC=C21", + "cid": 41645, + "name": "Compound_41645", + "mw": 201.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=NOCC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=NC=CC6=CC(=C(C=C65)OC)OC)OC", + "cid": 41646, + "name": "Compound_41646", + "mw": 628.68 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)CCl", + "cid": 41647, + "name": "Compound_41647", + "mw": 199.64 + }, + { + "smiles": "CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C", + "cid": 41648, + "name": "Compound_41648", + "mw": 211.26 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN(C)C)O)Cl)C3=CC=CC=C3", + "cid": 41649, + "name": "Compound_41649", + "mw": 373.84 + }, + { + "smiles": "C(=C(Cl)Cl)C(=C(Cl)Cl)Cl", + "cid": 41650, + "name": "Compound_41650", + "mw": 226.32 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)C[NH3+].[Cl-]", + "cid": 41651, + "name": "Compound_41651", + "mw": 228.72 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC(=O)CN", + "cid": 41652, + "name": "Compound_41652", + "mw": 192.26 + }, + { + "smiles": "CCC(=O)O[C@@H]1CC(=O)O[C@@H](CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C", + "cid": 41653, + "name": "Compound_41653", + "mw": 898.05 + }, + { + "smiles": "CCCC(C)(C(=O)OCC)C(=O)OCC", + "cid": 41654, + "name": "Compound_41654", + "mw": 216.28 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)N=NCC2=CC=CC=C2OC(=O)C3=CC=CC=C3OC(=O)C", + "cid": 41656, + "name": "Compound_41656", + "mw": 459.46 + }, + { + "smiles": "C1=CC(=C(C(=C1C(=O)C2=CSC=C2)Cl)Cl)OCC(=O)O", + "cid": 41658, + "name": "Compound_41658", + "mw": 331.18 + }, + { + "smiles": "CC1=CC=C(S1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", + "cid": 41659, + "name": "Compound_41659", + "mw": 345.2 + }, + { + "smiles": "C1=COC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", + "cid": 41660, + "name": "Compound_41660", + "mw": 315.11 + }, + { + "smiles": "C1=CSC(=C1)C(C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl)O", + "cid": 41661, + "name": "Compound_41661", + "mw": 333.19 + }, + { + "smiles": "C1=CSC(=C1)CC2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", + "cid": 41662, + "name": "Compound_41662", + "mw": 317.19 + }, + { + "smiles": "C1=CC(=CC=C1CBr)O", + "cid": 41663, + "name": "Compound_41663", + "mw": 187.04 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)[N+](=O)[O-]", + "cid": 41664, + "name": "Compound_41664", + "mw": 243.22 + }, + { + "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC)OC(=O)C3=CC=CC=C3", + "cid": 41665, + "name": "Compound_41665", + "mw": 389.41 + }, + { + "smiles": "CC(=O)ON(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC", + "cid": 41666, + "name": "Compound_41666", + "mw": 327.34 + }, + { + "smiles": "CN(C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OC)O", + "cid": 41667, + "name": "Compound_41667", + "mw": 285.3 + }, + { + "smiles": "CC(=O)NC(CCCN(C#N)N=O)C(=O)N", + "cid": 41669, + "name": "Compound_41669", + "mw": 227.22 + }, + { + "smiles": "CCSC(=O)N(CC(C)C)CC(C)C.C=CCN(CC=C)C(=O)C(Cl)Cl", + "cid": 41670, + "name": "Compound_41670", + "mw": 425.47 + }, + { + "smiles": "CCCCCCCCCCCC(C)C(=O)OC", + "cid": 41671, + "name": "Compound_41671", + "mw": 242.4 + }, + { + "smiles": "CCC1=CC(=C(C=C1)O)CN(C)C", + "cid": 41672, + "name": "Compound_41672", + "mw": 179.26 + }, + { + "smiles": "CC(COC)OC(C)(C)O", + "cid": 41673, + "name": "Compound_41673", + "mw": 148.2 + }, + { + "smiles": "CC(COC(C)COCC=C)O", + "cid": 41674, + "name": "Compound_41674", + "mw": 174.24 + }, + { + "smiles": "CCC(C)C(C)C(=CC)O", + "cid": 41676, + "name": "Compound_41676", + "mw": 142.24 + }, + { + "smiles": "C#CCC1CCCC=C1", + "cid": 41677, + "name": "Compound_41677", + "mw": 120.19 + }, + { + "smiles": "CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl", + "cid": 41679, + "name": "Compound_41679", + "mw": 264.76 + }, + { + "smiles": "C[N+]1=C2C3=C(C4=CC(=C(C=C4C2=O)OC)OC)C(=C(C=C3C=C1)OC)OC.[I-]", + "cid": 41680, + "name": "Compound_41680", + "mw": 493.3 + }, + { + "smiles": "CCCCCCC=CCC=C", + "cid": 41683, + "name": "Compound_41683", + "mw": 152.28 + }, + { + "smiles": "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]", + "cid": 41684, + "name": "Compound_41684", + "mw": 307.29 + }, + { + "smiles": "CC(=CCCC(=CCC[C@@](C)(C=C)OC(=O)C)C)C", + "cid": 41685, + "name": "Compound_41685", + "mw": 264.41 + }, + { + "smiles": "COC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41686, + "name": "Compound_41686", + "mw": 297.14 + }, + { + "smiles": "CC(C)CCCC1CCC(CC1)C(C)CCCC(C)C", + "cid": 41687, + "name": "Compound_41687", + "mw": 280.54 + }, + { + "smiles": "CC(C)C=C(C(=O)OC)OC", + "cid": 41688, + "name": "Compound_41688", + "mw": 158.2 + }, + { + "smiles": "CC1C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl", + "cid": 41689, + "name": "Compound_41689", + "mw": 224.65 + }, + { + "smiles": "C1CCC(CC1)C2CCC(=O)CC2", + "cid": 41690, + "name": "Compound_41690", + "mw": 180.29 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)C=O)C(=O)C=O", + "cid": 41691, + "name": "Compound_41691", + "mw": 266.25 + }, + { + "smiles": "CC(C)C=CC1CCCC=C1", + "cid": 41692, + "name": "Compound_41692", + "mw": 150.27 + }, + { + "smiles": "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC", + "cid": 41693, + "name": "Compound_41693", + "mw": 386.56 + }, + { + "smiles": "CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N=O)C", + "cid": 41694, + "name": "Compound_41694", + "mw": 285.37 + }, + { + "smiles": "CCCCOC(=O)CC(C)CC(=O)OCCCC", + "cid": 41695, + "name": "Compound_41695", + "mw": 258.36 + }, + { + "smiles": "CCCC=CCOC", + "cid": 41696, + "name": "Compound_41696", + "mw": 114.19 + }, + { + "smiles": "CCC[C@H]1[C@@H](O1)CC", + "cid": 41697, + "name": "Compound_41697", + "mw": 114.19 + }, + { + "smiles": "CCCC(=CC(=O)CC1OCCO1)CCC", + "cid": 41698, + "name": "Compound_41698", + "mw": 226.32 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O)Cl", + "cid": 41699, + "name": "Compound_41699", + "mw": 395.24 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH3+].[Cl-]", + "cid": 41700, + "name": "Compound_41700", + "mw": 193.76 + }, + { + "smiles": "CCCC(CCC)(CCC)N", + "cid": 41701, + "name": "Compound_41701", + "mw": 157.3 + }, + { + "smiles": "CCCCC(CCCC)(CCCC)[NH3+].[Cl-]", + "cid": 41702, + "name": "Compound_41702", + "mw": 235.84 + }, + { + "smiles": "CCCCC(CCCC)(CCCC)N", + "cid": 41703, + "name": "Compound_41703", + "mw": 199.38 + }, + { + "smiles": "CCCC(CCC)(CC(C)C)[NH3+].[Cl-]", + "cid": 41704, + "name": "Compound_41704", + "mw": 207.79 + }, + { + "smiles": "CCCC(CCC)(CC(C)C)N", + "cid": 41705, + "name": "Compound_41705", + "mw": 171.33 + }, + { + "smiles": "CCCC(CC)(CC)[NH3+].[Cl-]", + "cid": 41706, + "name": "Compound_41706", + "mw": 165.71 + }, + { + "smiles": "CCCC(CC)(CC)N", + "cid": 41707, + "name": "Compound_41707", + "mw": 129.25 + }, + { + "smiles": "CCCC(CC)(CCC)[NH3+].[Cl-]", + "cid": 41708, + "name": "Compound_41708", + "mw": 179.73 + }, + { + "smiles": "CCCC(CC)(CCC)N", + "cid": 41709, + "name": "Compound_41709", + "mw": 143.27 + }, + { + "smiles": "CCCC(CC)(CC(C)C)[NH3+].[Cl-]", + "cid": 41710, + "name": "Compound_41710", + "mw": 193.76 + }, + { + "smiles": "CCCC(CC)(CC(C)C)N", + "cid": 41711, + "name": "Compound_41711", + "mw": 157.3 + }, + { + "smiles": "CCCC(C)CC(C)(CC)[NH3+].[Cl-]", + "cid": 41712, + "name": "Compound_41712", + "mw": 193.76 + }, + { + "smiles": "CCCC(C)CC(C)(CC)N", + "cid": 41713, + "name": "Compound_41713", + "mw": 157.3 + }, + { + "smiles": "CCCCCC(C)(CCC)[NH3+].[Cl-]", + "cid": 41714, + "name": "Compound_41714", + "mw": 193.76 + }, + { + "smiles": "CCCCCC(C)(CCC)N", + "cid": 41715, + "name": "Compound_41715", + "mw": 157.3 + }, + { + "smiles": "CCCCC(CC)(CCC)[NH3+].[Cl-]", + "cid": 41716, + "name": "Compound_41716", + "mw": 193.76 + }, + { + "smiles": "CCCCC(CC)(CCC)N", + "cid": 41717, + "name": "Compound_41717", + "mw": 157.3 + }, + { + "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C", + "cid": 41718, + "name": "Compound_41718", + "mw": 320.44 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCN(CC3)C.Cl.Cl", + "cid": 41719, + "name": "Compound_41719", + "mw": 361.31 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCN(CC3)C", + "cid": 41720, + "name": "Compound_41720", + "mw": 288.39 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)[NH+]3CCCCC3.[Cl-]", + "cid": 41721, + "name": "Compound_41721", + "mw": 309.84 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCCCC3", + "cid": 41722, + "name": "Compound_41722", + "mw": 273.38 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCC[C@H]([C@H]2O)[NH+]3CCCCC3.[Cl-]", + "cid": 41723, + "name": "Compound_41723", + "mw": 311.85 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCC([C@H]2O)N3CCN(CC3)C", + "cid": 41725, + "name": "Compound_41725", + "mw": 290.41 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCC[C@@H]([C@H]2O)[NH+]3CCCCC3.[Cl-]", + "cid": 41726, + "name": "Compound_41726", + "mw": 311.85 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCCC2[NH3+].[Cl-]", + "cid": 41727, + "name": "Compound_41727", + "mw": 227.73 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCCCC2N", + "cid": 41728, + "name": "Compound_41728", + "mw": 191.27 + }, + { + "smiles": "CC(C)NC1CCCOC2=CC=CC=C12", + "cid": 41730, + "name": "Compound_41730", + "mw": 205.3 + }, + { + "smiles": "CC1=CC2=C(C=C1)OCCCC2NC(C)C", + "cid": 41732, + "name": "Compound_41732", + "mw": 219.33 + }, + { + "smiles": "CC1=CC=C(C=C1)CC[NH2+]C2CCCOC3=C2C=C(C=C3)C.[Cl-]", + "cid": 41733, + "name": "Compound_41733", + "mw": 331.89 + }, + { + "smiles": "CC1=CC=C(C=C1)CCNC2CCCOC3=C2C=C(C=C3)C", + "cid": 41734, + "name": "Compound_41734", + "mw": 295.43 + }, + { + "smiles": "COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5.Cl", + "cid": 41737, + "name": "Compound_41737", + "mw": 520.07 + }, + { + "smiles": "COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 41738, + "name": "Compound_41738", + "mw": 483.61 + }, + { + "smiles": "CN1CC[NH+](CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-]", + "cid": 41740, + "name": "Compound_41740", + "mw": 457.02 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl", + "cid": 41741, + "name": "Compound_41741", + "mw": 360.91 + }, + { + "smiles": "CC(C)CC(=CCCC(C)(C=C)O)C", + "cid": 41742, + "name": "Compound_41742", + "mw": 196.33 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 41743, + "name": "Compound_41743", + "mw": 261.66 + }, + { + "smiles": "CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O", + "cid": 41744, + "name": "Compound_41744", + "mw": 723.65 + }, + { + "smiles": "COC1=C(C=CC(=C1C(=O)OCCN(CCOC(=O)C2=C(C(=CC(=C2)Cl)Cl)OC)C3=CC=CC=C3)Cl)Cl", + "cid": 41745, + "name": "Compound_41745", + "mw": 587.28 + }, + { + "smiles": "CCC1CC2=CC=CC=C2C1", + "cid": 41747, + "name": "Compound_41747", + "mw": 146.23 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)S(=O)(=O)Cl", + "cid": 41748, + "name": "Compound_41748", + "mw": 225.1 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)Cl)O", + "cid": 41749, + "name": "Compound_41749", + "mw": 192.62 + }, + { + "smiles": "CCCCCCCC(C)(C)[NH3+].[Cl-]", + "cid": 41750, + "name": "Compound_41750", + "mw": 193.76 + }, + { + "smiles": "CCCCCCCC(C)(C)N", + "cid": 41751, + "name": "Compound_41751", + "mw": 157.3 + }, + { + "smiles": "CCCCC(C)(CC(C)C)N", + "cid": 41753, + "name": "Compound_41753", + "mw": 157.3 + }, + { + "smiles": "CCCC(C)(CCC(C)C)N", + "cid": 41754, + "name": "Compound_41754", + "mw": 157.3 + }, + { + "smiles": "CCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", + "cid": 41755, + "name": "Compound_41755", + "mw": 293.92 + }, + { + "smiles": "CCCCCCCCCCCCC(C)NCCO", + "cid": 41756, + "name": "Compound_41756", + "mw": 257.46 + }, + { + "smiles": "CCCCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", + "cid": 41757, + "name": "Compound_41757", + "mw": 321.98 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"smiles": "CCCCCCCCCCCCCCCCC(C)[NH2+]CCO.[Cl-]", + "cid": 41767, + "name": "Compound_41767", + "mw": 350.03 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C)NCCO", + "cid": 41768, + "name": "Compound_41768", + "mw": 313.57 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C)[NH+](CCO)CCO.[Cl-]", + "cid": 41769, + "name": "Compound_41769", + "mw": 394.08 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C)N(CCO)CCO", + "cid": 41770, + "name": "Compound_41770", + "mw": 357.62 + }, + { + "smiles": "CC=CC(=O)OCC=C(C)CCC=C(C)C", + "cid": 41771, + "name": "Compound_41771", + "mw": 222.33 + }, + { + "smiles": "CC(=NNC1=NN=CC2=CC=CC=C21)C", + "cid": 41772, + "name": "Compound_41772", + "mw": 200.25 + }, + { + "smiles": "CC1=CC2=C(C=C1C)OCC[C@H]([C@H]2O)N3CCN(CC3)C", + "cid": 41773, + "name": "Compound_41773", + "mw": 290.41 + }, + { + "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO", + "cid": 41774, + "name": "Compound_41774", + "mw": 645.61 + }, + { + "smiles": "COC1=CC2=CC3=CC=CC=C3C=C2C4=CC=CC=C41", + "cid": 41775, + "name": "Compound_41775", + "mw": 258.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@@H](C4=CC=CC=C34)O)O", + "cid": 41776, + "name": "Compound_41776", + "mw": 262.31 + }, + { + "smiles": "CN(C)P([N+](C)(C)[O-])OC1=CC=C(C=C1)Cl", + "cid": 41777, + "name": "Compound_41777", + "mw": 262.68 + }, + { + "smiles": "C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]", + "cid": 41778, + "name": "Compound_41778", + "mw": 552.65 + }, + { + "smiles": "C1CNCCNCCNCCNCCNCCN1", + "cid": 41779, + "name": "Compound_41779", + "mw": 258.41 + }, + { + "smiles": "CC1=C(C=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41780, + "name": "Compound_41780", + "mw": 197.15 + }, + { + "smiles": "CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C", + "cid": 41781, + "name": "Compound_41781", + "mw": 348.43 + }, + { + "smiles": "CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC", + "cid": 41782, + "name": "Compound_41782", + "mw": 368.9 + }, + { + "smiles": "CC(=O)NCC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 41784, + "name": "Compound_41784", + "mw": 194.19 + }, + { + "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC(=O)O)C(=O)O)Cl", + "cid": 41785, + "name": "Compound_41785", + "mw": 371.73 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-].[Cl-]", + "cid": 41786, + "name": "Compound_41786", + "mw": 346.77 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41787, + "name": "Compound_41787", + "mw": 310.31 + }, + { + "smiles": "C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]", + "cid": 41789, + "name": "Compound_41789", + "mw": 319.82 + }, + { + "smiles": "CN1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C", + "cid": 41790, + "name": "Compound_41790", + "mw": 283.36 + }, + { + "smiles": "C[NH+]1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C.[Cl-]", + "cid": 41791, + "name": "Compound_41791", + "mw": 306.77 + }, + { + "smiles": "CN1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C", + "cid": 41792, + "name": "Compound_41792", + "mw": 270.31 + }, + { + "smiles": "CCN(CC)CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 41793, + "name": "Compound_41793", + "mw": 282.3 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC.[Br-]", + "cid": 41794, + "name": "Compound_41794", + "mw": 326.28 + }, + { + "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC", + "cid": 41795, + "name": "Compound_41795", + "mw": 245.37 + }, + { + "smiles": "C[NH+]1CC2(CCCC1C2)C3=CC(=CC=C3)OC.[Br-]", + "cid": 41796, + "name": "Compound_41796", + "mw": 312.25 + }, + { + "smiles": "CN1CC2(CCCC1C2)C3=CC(=CC=C3)OC", + "cid": 41797, + "name": "Compound_41797", + "mw": 231.34 + }, + { + "smiles": "CN1CC2(CCCC1C2)C3=CC(=CC=C3)O", + "cid": 41798, + "name": "Compound_41798", + "mw": 217.31 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1CC3CC3)C4=CC(=CC=C4)O.[Cl-]", + "cid": 41800, + "name": "Compound_41800", + "mw": 307.87 + }, + { + "smiles": "CC1C2(CCCC(C2)N1CC3CC3)C4=CC(=CC=C4)O", + "cid": 41801, + "name": "Compound_41801", + "mw": 271.4 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1CCC3=CC=CC=C3)C4=CC(=CC=C4)O.[Cl-]", + "cid": 41802, + "name": "Compound_41802", + "mw": 357.93 + }, + { + "smiles": "CC1C2(CCCC(C2)N1CCC3=CC=CC=C3)C4=CC(=CC=C4)O", + "cid": 41803, + "name": "Compound_41803", + "mw": 321.46 + }, + { + "smiles": "C1CC2CC(C1)(C[NH+]2CCC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)O.[Cl-]", + "cid": 41804, + "name": "Compound_41804", + "mw": 371.91 + }, + { + "smiles": "C1CC2CC(C1)(CN2CCC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)O", + "cid": 41805, + "name": "Compound_41805", + "mw": 335.45 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C.[Cl-]", + "cid": 41806, + "name": "Compound_41806", + "mw": 309.84 + }, + { + "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C", + "cid": 41807, + "name": "Compound_41807", + "mw": 273.38 + }, + { + "smiles": "CCC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C.[Br-]", 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"CC1C2=CC(=C(C=C2CCN1CC=C)OC)OC", + "cid": 41817, + "name": "Compound_41817", + "mw": 247.34 + }, + { + "smiles": "CC1=CC(=O)CC2(C1(C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O", + "cid": 41818, + "name": "Compound_41818", + "mw": 338.31 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)C", + "cid": 41819, + "name": "Compound_41819", + "mw": 298.43 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)Cl", + "cid": 41820, + "name": "Compound_41820", + "mw": 318.84 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(Cl)Cl", + "cid": 41821, + "name": "Compound_41821", + "mw": 353.29 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(C)Cl", + "cid": 41822, + "name": "Compound_41822", + "mw": 332.87 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)C", + "cid": 41823, + "name": "Compound_41823", + "mw": 268.4 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)Cl", + "cid": 41824, + "name": "Compound_41824", + "mw": 288.82 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)CN(CCBr)CCBr", + "cid": 41825, + "name": "Compound_41825", + "mw": 422.16 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)NC(=O)C)CNCCBr", + "cid": 41826, + "name": "Compound_41826", + "mw": 315.21 + }, + { + "smiles": "CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C", + "cid": 41827, + "name": "Compound_41827", + "mw": 353.51 + }, + { + "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)Cl)C", + "cid": 41828, + "name": "Compound_41828", + "mw": 313.82 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCC[NH+]3CCOCC3.[Cl-]", + "cid": 41829, + "name": "Compound_41829", + "mw": 329.82 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCN3CCOCC3", + "cid": 41830, + "name": "Compound_41830", + "mw": 293.36 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCN3CCCC3", + "cid": 41831, + "name": "Compound_41831", + "mw": 277.36 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCC[NH+](C)C.[Cl-]", + "cid": 41832, + "name": "Compound_41832", + "mw": 301.81 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCCN(C)C", + "cid": 41833, + "name": "Compound_41833", + "mw": 265.35 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)OC)CN(CCCl)CCCl", + "cid": 41834, + "name": "Compound_41834", + "mw": 319.23 + }, + { + "smiles": "CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O", + "cid": 41835, + "name": "Compound_41835", + "mw": 372.42 + }, + { + "smiles": "CCCCCCCCCC(C)CCC(C)C", + "cid": 41836, + "name": "Compound_41836", + "mw": 226.45 + }, + { + "smiles": "CCCCCCCC(C)CCC(C)C", + "cid": 41837, + "name": "Compound_41837", + "mw": 198.39 + }, + { + "smiles": "CCCCCCCCC(C)CCC(C)C", + "cid": 41838, + "name": "Compound_41838", + "mw": 212.42 + }, + { + "smiles": "CCSC(C1=CC=CC=C1Cl)C2=C(N(C3=CC=CC=C32)C)C(=O)O", + "cid": 41839, + "name": "Compound_41839", + "mw": 359.88 + }, + { + "smiles": "CCC1(CCC2=CC=CC=C21)C", + "cid": 41840, + "name": "Compound_41840", + "mw": 160.26 + }, + { + "smiles": "CN1C(=CN=C1N2CCN(C2=O)S(=O)(=O)C)[N+](=O)[O-]", + "cid": 41841, + "name": "Compound_41841", + "mw": 289.27 + }, + { + "smiles": "CCCCCC=CC(=O)CCC", + "cid": 41842, + "name": "Compound_41842", + "mw": 168.28 + }, + { + "smiles": "CCCN(CCCC(=O)O)N=O", + "cid": 41843, + "name": "Compound_41843", + "mw": 174.2 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)I)N)F)O.[Cl-]", + "cid": 41845, + "name": "Compound_41845", + "mw": 388.65 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)I)N)F)O", + "cid": 41846, + "name": "Compound_41846", + "mw": 352.19 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)F)N)C#N)O.[Cl-]", + "cid": 41847, + "name": "Compound_41847", + "mw": 287.77 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)F)N)C#N)O", + "cid": 41848, + "name": "Compound_41848", + "mw": 251.3 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)C#N)N)C#N)O.[Cl-]", + "cid": 41849, + "name": "Compound_41849", + "mw": 294.79 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)C#N)N)C#N)O", + "cid": 41850, + "name": "Compound_41850", + "mw": 258.32 + }, + { + "smiles": "CCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCC.[Cl-].[Cl-]", + "cid": 41851, + "name": "Compound_41851", + "mw": 397.43 + }, + { + "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 41853, + "name": "Compound_41853", + "mw": 307.99 + }, + { + "smiles": "C1C(N1C(=O)N)C#N", + "cid": 41854, + "name": "Compound_41854", + "mw": 111.1 + }, + { + "smiles": "CCCCNN=O", + "cid": 41855, + "name": "Compound_41855", + "mw": 102.14 + }, + { + "smiles": "CC1=CC(=NN2C1=NN=C2)N3CCCCC3", + "cid": 41856, + "name": "Compound_41856", + "mw": 217.28 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", + "cid": 41857, + "name": "Compound_41857", + "mw": 260.29 + }, + { + "smiles": "C1C2COCC2CN1C(=O)C3=CC=CC=C3", + "cid": 41858, + "name": "Compound_41858", + "mw": 217.27 + }, + { + "smiles": "CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N", + "cid": 41859, + "name": "Compound_41859", + "mw": 475.59 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 41860, + "name": "Compound_41860", + "mw": 417.46 + }, + { + "smiles": "CC(=O)NC1=C(C2=NC=CN=C2C(=C1)OC)OC", + "cid": 41861, + "name": "Compound_41861", + "mw": 247.25 + }, + { + "smiles": "C(CCCN([N+](=O)[O-])Cl)CCN([N+](=O)[O-])Cl", + "cid": 41864, + "name": "Compound_41864", + "mw": 275.09 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)N([N+](=O)[O-])Cl", + "cid": 41865, + "name": "Compound_41865", + "mw": 230.69 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", + "cid": 41866, + "name": "Compound_41866", + "mw": 246.27 + }, + { + "smiles": "C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", + "cid": 41867, + "name": "Compound_41867", + "mw": 543.53 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O)C(=O)O", + "cid": 41868, + "name": "Compound_41868", + "mw": 282.29 + }, + { + "smiles": "C1=CC(=CC=C1COCC2=CC=C(C=C2)Cl)Cl", + "cid": 41869, + "name": "Compound_41869", + "mw": 267.15 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C2=CC(=CC=C2)C(F)(F)F)O", + "cid": 41870, + "name": "Compound_41870", + "mw": 280.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)CC4=CC=CC=[NH+]4.[Cl-].[Cl-]", + "cid": 41871, + "name": "Compound_41871", + "mw": 343.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CC4=CC=CC=N4", + "cid": 41872, + "name": "Compound_41872", + "mw": 270.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)CC4=CC=[NH+]C=C4.[Cl-].[Cl-]", + "cid": 41873, + "name": "Compound_41873", + "mw": 343.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CC4=CC=NC=C4", + "cid": 41874, + "name": "Compound_41874", + "mw": 270.33 + }, + { + "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)CC4=CC=NC5=CC=CC=C45", + "cid": 41875, + "name": "Compound_41875", + "mw": 409.45 + }, + { + "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=C2C=C1)C)CC4=CC=NC=C4.[I-]", + "cid": 41876, + "name": "Compound_41876", + "mw": 501.32 + }, + { + "smiles": "CCCCCCCCCCCC(OC(=O)C)OC(=O)C", + "cid": 41878, + "name": "Compound_41878", + "mw": 286.41 + }, + { + "smiles": "CCCCCCCCCCC=COC(=O)C", + "cid": 41879, + "name": "Compound_41879", + "mw": 226.36 + }, + { + "smiles": "CC1CCCCCCCCCC(C(=O)C=CC(=O)O1)OC(=O)CCC(=O)O", + "cid": 41880, + "name": "Compound_41880", + "mw": 382.45 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N.Cl.Cl", + "cid": 41881, + "name": "Compound_41881", + "mw": 461.34 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N", + "cid": 41882, + "name": "Compound_41882", + "mw": 388.42 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=C(C(=C(N2)C)C(=O)C)N", + "cid": 41883, + "name": "Compound_41883", + "mw": 228.29 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)OC)N)C(=O)C", + "cid": 41884, + "name": "Compound_41884", + "mw": 244.29 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)F)N)C(=O)C", + "cid": 41885, + "name": "Compound_41885", + "mw": 232.26 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=C(C(=C(N2)C)C(=O)C)N", + "cid": 41886, + "name": "Compound_41886", + "mw": 228.29 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=C(C=C2)Cl)N)C(=O)C", + "cid": 41887, + "name": "Compound_41887", + "mw": 248.71 + }, + { + "smiles": "CC1=CC=CC=C1C2=C(C(=C(N2)C)C(=O)C)N", + "cid": 41888, + "name": "Compound_41888", + "mw": 228.29 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)N(C)C)C(=O)C", + "cid": 41889, + "name": "Compound_41889", + "mw": 242.32 + }, + { + "smiles": "CC1=C(C(=C(N1C)C2=CC=CC=C2)N)C(=O)C", + "cid": 41890, + "name": "Compound_41890", + "mw": 228.29 + }, + { + "smiles": "CCN1C(=C(C(=C1C2=CC=CC=C2)N)C(=O)C)C", + "cid": 41891, + "name": "Compound_41891", + "mw": 242.32 + }, + { + "smiles": "C1C(OC2=CC3=CC=CC=C3C=C2O1)CO", + "cid": 41892, + "name": "Compound_41892", + "mw": 216.24 + }, + { + "smiles": "C1=C2C(=CC(=C(C2=C(C(=C1Br)Br)Br)Br)Br)Br", + "cid": 41893, + "name": "Compound_41893", + "mw": 601.55 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@@H](C=C5)O)O)C=C2", + "cid": 41894, + "name": "Compound_41894", + "mw": 286.33 + }, + { + "smiles": "C1CC(CC2=CC=CC=C2C1)[NH3+].[Cl-]", + "cid": 41895, + "name": "Compound_41895", + "mw": 197.71 + }, + { + "smiles": "C1CC(CC2=CC=CC=C2C1)N", + "cid": 41896, + "name": "Compound_41896", + "mw": 161.25 + }, + { + "smiles": "C[NH2+]C1CCCC2=CC=CC=C2C1.[Cl-]", + "cid": 41897, + "name": "Compound_41897", + "mw": 211.74 + }, + { + "smiles": "CNC1CCCC2=CC=CC=C2C1", + "cid": 41898, + "name": "Compound_41898", + "mw": 175.27 + }, + { + "smiles": "C[NH+](C)C1CCCC2=CC=CC=C2C1.[Cl-]", + "cid": 41899, + "name": "Compound_41899", + "mw": 225.76 + }, + { + "smiles": "CN(C)C1CCCC2=CC=CC=C2C1", + "cid": 41900, + "name": "Compound_41900", + "mw": 189.3 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH3+].[Cl-]", + "cid": 41901, + "name": "Compound_41901", + "mw": 211.74 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)N", + "cid": 41902, + "name": "Compound_41902", + "mw": 175.27 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH2+]C.[Cl-]", + "cid": 41903, + "name": "Compound_41903", + "mw": 225.76 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)NC", + "cid": 41904, + "name": "Compound_41904", + "mw": 189.3 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)[NH+](C)C.[Cl-]", + "cid": 41905, + "name": "Compound_41905", + "mw": 239.79 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C2C1)N(C)C", + "cid": 41906, + "name": "Compound_41906", + "mw": 203.33 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)C(=O)O)O", + "cid": 41907, + "name": "Compound_41907", + "mw": 344.41 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1(CCCCCC1)[O-]", + "cid": 41908, + "name": "Compound_41908", + "mw": 283.5 + }, + { + "smiles": "CC(C)(C)C1=NNC(=O)N(C1=O)N", + "cid": 41909, + "name": "Compound_41909", + "mw": 184.2 + }, + { + "smiles": "C(C(=O)O)N(CP(=O)(O)O)N=O", + "cid": 41910, + "name": "Compound_41910", + "mw": 198.07 + }, + { + "smiles": "CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O)C", + "cid": 41911, + "name": "Compound_41911", + "mw": 284.4 + }, + { + "smiles": "CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O", + "cid": 41912, + "name": "Compound_41912", + "mw": 270.37 + }, + { + "smiles": "C1CCN(CC1)CC(=O)N2CCC3=CC=CC=C32", + "cid": 41913, + "name": "Compound_41913", + "mw": 244.34 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CN(CCBr)CCBr", + "cid": 41914, + "name": "Compound_41914", + "mw": 396.08 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCCl", + "cid": 41915, + "name": "Compound_41915", + "mw": 244.68 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCCl", + "cid": 41916, + "name": "Compound_41916", + "mw": 258.7 + }, + { + "smiles": "CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)OC(=O)C5=CC=CC=C5)C(=O)C(=CC4=O)OC)O)OC", + "cid": 41917, + "name": "Compound_41917", + "mw": 486.43 + }, + { + "smiles": "C=CCCCCCCC=CCCCCCCCC=O", + "cid": 41919, + "name": "Compound_41919", + "mw": 264.45 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(OCCCCCCCCCCCC)OCCCCCCCCCCCC", + "cid": 41920, + "name": "Compound_41920", + "mw": 595.09 + }, + { + "smiles": "C=CCCCCCCCCCCCCCCCC=O", + "cid": 41922, + "name": "Compound_41922", + "mw": 266.47 + }, + { + "smiles": "CCCCCCCCCCCCCCCC=CC=O", + "cid": 41923, + "name": "Compound_41923", + "mw": 266.47 + }, + { + "smiles": "CCCCCCCCCCCCCC=CCCC=O", + "cid": 41924, + "name": "Compound_41924", + "mw": 266.47 + }, + { + "smiles": "CCCCCCCCCCCCCCC=CCC=O", + "cid": 41925, + "name": "Compound_41925", + "mw": 266.47 + }, + { + "smiles": "CN(C)C=CC=C1C2=CC=CC=C2C=CC3=CC=CC=C31", + "cid": 41927, + "name": "Compound_41927", + "mw": 273.38 + }, + { + "smiles": "C[C@@]1(CC2=CC=CC=C2[C@H]1O)O", + "cid": 41928, + "name": "Compound_41928", + "mw": 164.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)CO)Cl", + "cid": 41929, + "name": "Compound_41929", + "mw": 287.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)COS(=O)Cl)N", + "cid": 41930, + "name": "Compound_41930", + "mw": 335.77 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)CCl)Cl", + "cid": 41931, + "name": "Compound_41931", + "mw": 306.15 + }, + { + "smiles": "COCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 41932, + "name": "Compound_41932", + "mw": 267.28 + }, + { + "smiles": "CCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 41933, + "name": "Compound_41933", + "mw": 281.31 + }, + { + "smiles": "CCCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 41934, + "name": "Compound_41934", + "mw": 295.34 + }, + { + "smiles": "CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", + "cid": 41935, + "name": "Compound_41935", + "mw": 281.27 + }, + { + "smiles": "CC(=C(C)C(=O)NC)C1=CC=CC=C1", + "cid": 41936, + "name": "Compound_41936", + "mw": 189.26 + }, + { + "smiles": "CCNC(=O)C(=C(C)C1=CC=CC=C1)C", + "cid": 41937, + "name": "Compound_41937", + "mw": 203.28 + }, + { + "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=CC=C2", + "cid": 41938, + "name": "Compound_41938", + "mw": 215.3 + }, + { + "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=CC=C1", + "cid": 41939, + "name": "Compound_41939", + "mw": 215.3 + }, + { + "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC=CC=C1", + "cid": 41940, + "name": "Compound_41940", + "mw": 213.28 + }, + { + "smiles": "CCCNC(=O)C(=C(C)C1=CC=CC=C1)C", + "cid": 41942, + "name": "Compound_41942", + "mw": 217.31 + }, + { + "smiles": "CCCCNC(=O)C(=C(C)C1=CC=CC=C1)C", + "cid": 41943, + "name": "Compound_41943", + "mw": 231.34 + }, + { + "smiles": "C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl", + "cid": 41945, + "name": "Compound_41945", + "mw": 336.26 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C", + "cid": 41946, + "name": "Compound_41946", + "mw": 276.29 + }, + { + "smiles": "CC1(C(NC(S1)C2=CC=CC=C2)C(=O)O)C", + "cid": 41947, + "name": "Compound_41947", + "mw": 237.32 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)O)C3=CC4=C(C=C31)C=C(C=C4)O", + "cid": 41948, + "name": "Compound_41948", + "mw": 260.29 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CNC2=CC=CC=C2", + "cid": 41949, + "name": "Compound_41949", + "mw": 289.36 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=CC(=CC=C3)Cl", + "cid": 41950, + "name": "Compound_41950", + "mw": 392.91 + }, + { + "smiles": "C[NH+](CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C.[Cl-]", + "cid": 41951, + "name": "Compound_41951", + "mw": 353.87 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C", + "cid": 41952, + "name": "Compound_41952", + "mw": 317.41 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCOCC2", + "cid": 41954, + "name": "Compound_41954", + "mw": 283.35 + }, + { + "smiles": "CC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 41955, + "name": "Compound_41955", + "mw": 282.34 + }, + { + "smiles": "CCCCCCCCOCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", + "cid": 41956, + "name": "Compound_41956", + "mw": 365.47 + }, + { + "smiles": "CCCCOCC(=O)O", + "cid": 41958, + "name": "Compound_41958", + "mw": 132.16 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C", + "cid": 41960, + "name": "Compound_41960", + "mw": 296.39 + }, + { + "smiles": "CCC#CCCCCCCCCCCCOC1CCCCO1", + "cid": 41961, + "name": "Compound_41961", + "mw": 308.51 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C2=C(C(=C(C=C2)C)C)C)C)C", + "cid": 41962, + "name": "Compound_41962", + "mw": 238.37 + }, + { + "smiles": "C1CC(C=C1)(C2=CC=CC=C2)O", + "cid": 41963, + "name": "Compound_41963", + "mw": 160.22 + }, + { + "smiles": "C1=C(C=C(C=C1C(Cl)Cl)C(Cl)Cl)C(Cl)Cl", + "cid": 41964, + "name": "Compound_41964", + "mw": 326.87 + }, + { + "smiles": "CCCCC=CCCCCCCCCCCO", + "cid": 41965, + "name": "Compound_41965", + "mw": 240.43 + }, + { + "smiles": "COC1(C(C1(F)Cl)(F)F)F", + "cid": 41967, + "name": "Compound_41967", + "mw": 178.51 + }, + { + "smiles": "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)C", + "cid": 41968, + "name": "Compound_41968", + "mw": 565.75 + }, + { + "smiles": "CCCCCCC(C)(C)C1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O", + "cid": 41969, + "name": "Compound_41969", + "mw": 374.57 + }, + { + "smiles": "CCCCCC(=C(C)C1=CC(=CC(=C1)OC)OC)C", + "cid": 41970, + "name": "Compound_41970", + "mw": 262.39 + }, + { + "smiles": "CCCCCC=CC=C", + "cid": 41971, + "name": "Compound_41971", + "mw": 124.23 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)N", + "cid": 41972, + "name": "Compound_41972", + "mw": 219.67 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=CC=C(C=C2)N)Cl", + "cid": 41973, + "name": "Compound_41973", + "mw": 219.67 + }, + { + "smiles": "C=CCC1(C(=O)C(C(=O)N(C1=O)C2CCCCC2)C(=O)NC3CCCCC3)CC=C", + "cid": 41974, + "name": "Compound_41974", + "mw": 414.55 + }, + { + "smiles": "C=CCC1(C(=O)C(C(=O)N(C1=O)C2CCCCC2)C3C(=O)C(C(=O)N(C3=O)C4CCCCC4)(CC=C)CC=C)CC=C", + "cid": 41975, + "name": "Compound_41975", + "mw": 576.73 + }, + { + "smiles": "CC(C)C(C)C(C)C=C", + "cid": 41976, + "name": "Compound_41976", + "mw": 126.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C=CC(C=C2)[NH3+])C3=CC=CC=C3.[Cl-]", + "cid": 41977, + "name": "Compound_41977", + "mw": 283.8 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C=CC(C=C2)N)C3=CC=CC=C3", + "cid": 41978, + "name": "Compound_41978", + "mw": 247.34 + }, + { + "smiles": "CCCC(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 41979, + "name": "Compound_41979", + "mw": 218.25 + }, + { + "smiles": "CC(C)CC(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 41980, + "name": "Compound_41980", + "mw": 232.28 + }, + { + "smiles": "CC(=CCCC(=O)C=CC1=CC2=C(C=C1)OCO2)C", + "cid": 41981, + "name": "Compound_41981", + "mw": 258.32 + }, + { + "smiles": "C1CC(CC2C1N2)(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 41982, + "name": "Compound_41982", + "mw": 249.36 + }, + { + "smiles": "CN(C)C(=O)C(C#C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 41983, + "name": "Compound_41983", + "mw": 263.34 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C3C=CC3C4C2C=C4)O", + "cid": 41985, + "name": "Compound_41985", + "mw": 210.28 + }, + { + "smiles": "CC(C=CC=O)C(=O)C(=O)O", + "cid": 41986, + "name": "Compound_41986", + "mw": 156.14 + }, + { + "smiles": "CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2", + "cid": 41987, + "name": "Compound_41987", + "mw": 317.23 + }, + { + "smiles": "CC(=O)N1C(=O)N(C(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", + "cid": 41988, + "name": "Compound_41988", + "mw": 352.35 + }, + { + "smiles": "CC(C)C1C(=O)N(C(=O)N1)O", + "cid": 41989, + "name": "Compound_41989", + "mw": 158.16 + }, + { + "smiles": "CC(C)CC1C(=O)N(C(=O)N1)O", + "cid": 41990, + "name": "Compound_41990", + "mw": 172.18 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC=CC=C1Cl)O.[Cl-]", + "cid": 41991, + "name": "Compound_41991", + "mw": 264.2 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC2=C(C=C(C=C2)N3N=C4C=CC5=CC=CC=C5C4=N3)S(=O)(=O)O", + "cid": 41993, + "name": "Compound_41993", + "mw": 427.49 + }, + { + "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])C6=CC=CC=C6.[Na+].[Na+]", + "cid": 41994, + "name": "Compound_41994", + "mw": 885.9 + }, + { + "smiles": "CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)C6=CC=CC=C6", + "cid": 41995, + "name": "Compound_41995", + "mw": 841.93 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C=C1)N)F)O.[Cl-]", + "cid": 41996, + "name": "Compound_41996", + "mw": 262.76 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C=C1)N)F)O", + "cid": 41997, + "name": "Compound_41997", + "mw": 226.29 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)F)O.[Cl-]", + "cid": 41998, + "name": "Compound_41998", + "mw": 297.2 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)F)O", + "cid": 41999, + "name": "Compound_41999", + "mw": 260.74 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Br)N)F)O.[Cl-]", + "cid": 42000, + "name": "Compound_42000", + "mw": 341.65 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)F)O", + "cid": 42001, + "name": "Compound_42001", + "mw": 305.19 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Br)N)C#N)O.[Cl-]", + "cid": 42002, + "name": "Compound_42002", + "mw": 348.67 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)C#N)O", + "cid": 42003, + "name": "Compound_42003", + "mw": 312.21 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)C#N)O.[Cl-]", + "cid": 42004, + "name": "Compound_42004", + "mw": 304.22 + }, + { + "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C#N)O", + "cid": 42005, + "name": "Compound_42005", + "mw": 267.76 + }, + { + "smiles": "CCCN[NH3+].[Cl-]", + "cid": 42006, + "name": "Compound_42006", + "mw": 110.59 + }, + { + "smiles": "CCCNN", + "cid": 42007, + "name": "Compound_42007", + "mw": 74.13 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O", + "cid": 42008, + "name": "Compound_42008", + "mw": 471.55 + }, + { + "smiles": "CCC=CCC=CCCO", + "cid": 42011, + "name": "Compound_42011", + "mw": 140.23 + }, + { + "smiles": "C(=C(C(Cl)(Cl)Cl)Cl)=C(Cl)Cl", + "cid": 42012, + "name": "Compound_42012", + "mw": 260.76 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1NC(=O)OC", + "cid": 42013, + "name": "Compound_42013", + "mw": 224.22 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=NC=C2)C3=CC=CC=C3", + "cid": 42014, + "name": "Compound_42014", + "mw": 231.3 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=NO", + "cid": 42015, + "name": "Compound_42015", + "mw": 190.03 + }, + { + "smiles": "CC(=O)OCN(C)N=O", + "cid": 42016, + "name": "Compound_42016", + "mw": 132.12 + }, + { + "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO", + "cid": 42017, + "name": "Compound_42017", + "mw": 367.57 + }, + { + "smiles": "C(Cl)[As](CCl)Cl", + "cid": 42018, + "name": "Compound_42018", + "mw": 209.34 + }, + { + "smiles": "CC1=NN(C(=C1C(=O)C2=CC=CC=C2F)NC)C", + "cid": 42019, + "name": "Compound_42019", + "mw": 247.27 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+](C)C.[Cl-]", + "cid": 42020, + "name": "Compound_42020", + "mw": 313.78 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN(C)C", + "cid": 42021, + "name": "Compound_42021", + "mw": 277.32 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)C[NH+]3CCOCC3.[Cl-]", + "cid": 42022, + "name": "Compound_42022", + "mw": 355.82 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CN3CCOCC3", + "cid": 42023, + "name": "Compound_42023", + "mw": 319.36 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN(C)C)O)Cl)C", + "cid": 42024, + "name": "Compound_42024", + "mw": 311.76 + }, + { + "smiles": "C1CCN(C1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 42025, + "name": "Compound_42025", + "mw": 260.25 + }, + { + "smiles": "CCOC(=O)C1=C(C=C(C=C1)Cl)Cl", + "cid": 42026, + "name": "Compound_42026", + "mw": 219.07 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O", + "cid": 42027, + "name": "Compound_42027", + "mw": 268.31 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5O", + "cid": 42028, + "name": "Compound_42028", + "mw": 268.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)O", + "cid": 42029, + "name": "Compound_42029", + "mw": 268.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O", + "cid": 42030, + "name": "Compound_42030", + "mw": 268.31 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)C=NO)O", + "cid": 42031, + "name": "Compound_42031", + "mw": 199.64 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)C=NC)O", + "cid": 42032, + "name": "Compound_42032", + "mw": 197.66 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)[N+](=O)[O-])C(=O)O)O", + "cid": 42033, + "name": "Compound_42033", + "mw": 211.17 + }, + { + "smiles": "CCC1=C(C(=CC(=C1)Cl)CO)OC", + "cid": 42034, + "name": "Compound_42034", + "mw": 200.66 + }, + { + "smiles": "C(CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl)C#N", + "cid": 42035, + "name": "Compound_42035", + "mw": 358.03 + }, + { + "smiles": "C1=CC=C(C=C1)CCCS(=O)(=O)C2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl", + "cid": 42036, + "name": "Compound_42036", + "mw": 423.15 + }, + { + "smiles": "CCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", + "cid": 42037, + "name": "Compound_42037", + "mw": 375.1 + }, + { + "smiles": "CCCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", + "cid": 42038, + "name": "Compound_42038", + "mw": 389.13 + }, + { + "smiles": "CCOCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", + "cid": 42039, + "name": "Compound_42039", + "mw": 377.08 + }, + { + "smiles": "C#CC1=CC=C(C=C1)C2=CC=CC=C2F", + "cid": 42040, + "name": "Compound_42040", + "mw": 196.22 + }, + { + "smiles": "CCCCOCC1=CC=CO1", + "cid": 42041, + "name": "Compound_42041", + "mw": 154.21 + }, + { + "smiles": "CCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42042, + "name": "Compound_42042", + "mw": 450.42 + }, + { + "smiles": "CCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42044, + "name": "Compound_42044", + "mw": 506.53 + }, + { + "smiles": "CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42046, + "name": "Compound_42046", + "mw": 534.58 + }, + { + "smiles": "CCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42048, + "name": "Compound_42048", + "mw": 478.47 + }, + { + "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 42050, + "name": "Compound_42050", + "mw": 479.92 + }, + { + "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])S(=O)C3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 42051, + "name": "Compound_42051", + "mw": 495.92 + }, + { + "smiles": "C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)NC4=C(C=C(C=C4)S(=O)(=O)CCl)[N+](=O)[O-]", + "cid": 42052, + "name": "Compound_42052", + "mw": 683.57 + }, + { + "smiles": "CCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl", + "cid": 42053, + "name": "Compound_42053", + "mw": 361.08 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=C(C=CC=C3Cl)C(=O)C4=CC=CC=C42", + "cid": 42054, + "name": "Compound_42054", + "mw": 338.84 + }, + { + "smiles": "CN1CCN(CC1)CC2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42", + "cid": 42055, + "name": "Compound_42055", + "mw": 318.42 + }, + { + "smiles": "C1=CC(=CC=C1CC(C2=CC=C(C=C2)Cl)O)Cl", + "cid": 42056, + "name": "Compound_42056", + "mw": 267.15 + }, + { + "smiles": "CN(C)C1=C(C=CC=C1Cl)Cl", + "cid": 42057, + "name": "Compound_42057", + "mw": 190.07 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=CC=C(C=C2)Br", + "cid": 42058, + "name": "Compound_42058", + "mw": 247.13 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=O)OC(C)C", + "cid": 42059, + "name": "Compound_42059", + "mw": 207.27 + }, + { + "smiles": "C1(=C(C(=C(C(=C1O)Cl)Cl)Cl)O)O", + "cid": 42060, + "name": "Compound_42060", + "mw": 229.45 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(=O)O", + "cid": 42061, + "name": "Compound_42061", + "mw": 206.03 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)Cl", + "cid": 42062, + "name": "Compound_42062", + "mw": 237.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C(C4=C3)N", + "cid": 42063, + "name": "Compound_42063", + "mw": 243.31 + }, + { + "smiles": "CCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21", + "cid": 42064, + "name": "Compound_42064", + "mw": 256.35 + }, + { + "smiles": "CCC1=CC2=C(C=C1)N=C3C(=C2C)C=CC4=CC=CC=C43", + "cid": 42065, + "name": "Compound_42065", + "mw": 271.36 + }, + { + "smiles": "C1=CC(=C(C(=C1)Br)Cl)Cl", + "cid": 42066, + "name": "Compound_42066", + "mw": 225.9 + }, + { + "smiles": "C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 42067, + "name": "Compound_42067", + "mw": 288.3 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1S(=O)(=O)[O-])O.[NH4+]", + "cid": 42068, + "name": "Compound_42068", + "mw": 219.22 + }, + { + "smiles": "C1=CC(=O)C(=CC=C1S(=O)(=O)O)O", + "cid": 42069, + "name": "Compound_42069", + "mw": 202.19 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC=CC=C2)N", + "cid": 42070, + "name": "Compound_42070", + "mw": 199.25 + }, + { + "smiles": "C[N+](C)(C)CCCCCCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 42071, + "name": "Compound_42071", + "mw": 376.22 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]", + "cid": 42072, + "name": "Compound_42072", + "mw": 301.35 + }, + { + "smiles": "C1CCC(C1)N2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", + "cid": 42073, + "name": "Compound_42073", + "mw": 358.49 + }, + { + "smiles": "C1CC1CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", + "cid": 42074, + "name": "Compound_42074", + "mw": 344.46 + }, + { + "smiles": "C1CCN(CC1)CCN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", + "cid": 42075, + "name": "Compound_42075", + "mw": 401.55 + }, + { + "smiles": "CC1=CC=CC=C1CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53", + "cid": 42076, + "name": "Compound_42076", + "mw": 394.52 + }, + { + "smiles": "C1=CC(=O)N(C1=O)C2=C(C(=C(C(=C2F)F)F)N3C(=O)C=CC3=O)F", + "cid": 42077, + "name": "Compound_42077", + "mw": 340.19 + }, + { + "smiles": "CCCC[NH+](CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", + "cid": 42078, + "name": "Compound_42078", + "mw": 352.91 + }, + { + "smiles": "CCC1=CC(=CC=C1)NC(=O)CN(CC)CC", + "cid": 42079, + "name": "Compound_42079", + "mw": 234.34 + }, + { + "smiles": "CC(C)CCCC(C)C1CC[C@]2(C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCC4)C)C", + "cid": 42081, + "name": "Compound_42081", + "mw": 372.68 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1Cl)C(=O)N", + "cid": 42082, + "name": "Compound_42082", + "mw": 242.66 + }, + { + "smiles": "CCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42083, + "name": "Compound_42083", + "mw": 363.37 + }, + { + "smiles": "CCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42084, + "name": "Compound_42084", + "mw": 377.4 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)OC(C)C", + "cid": 42085, + "name": "Compound_42085", + "mw": 377.4 + }, + { + "smiles": "CCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42086, + "name": "Compound_42086", + "mw": 391.42 + }, + { + "smiles": "CCCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42087, + "name": "Compound_42087", + "mw": 433.51 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OCC5=CC=CC=C5", + "cid": 42088, + "name": "Compound_42088", + "mw": 425.44 + }, + { + "smiles": "CCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42089, + "name": "Compound_42089", + "mw": 405.45 + }, + { + "smiles": "CCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C", + "cid": 42090, + "name": "Compound_42090", + "mw": 419.48 + }, + { + "smiles": "CCC1CC2=C(O1)C=CC(=C2)CC(=O)O", + "cid": 42091, + "name": "Compound_42091", + "mw": 206.24 + }, + { + "smiles": "CC(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 42092, + "name": "Compound_42092", + "mw": 192.21 + }, + { + "smiles": "CCCCN(C(CCC)OC(=O)C)N=O", + "cid": 42094, + "name": "Compound_42094", + "mw": 216.28 + }, + { + "smiles": "CCCCN(COC(=O)C)N=O", + "cid": 42095, + "name": "Compound_42095", + "mw": 174.2 + }, + { + "smiles": "CCC(C)N(COC(=O)C)N=O", + "cid": 42096, + "name": "Compound_42096", + "mw": 174.2 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3=NCC[NH2+]3.[N+](=O)([O-])[O-]", + "cid": 42101, + "name": "Compound_42101", + "mw": 292.3 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2CC3=NCCN3", + "cid": 42102, + "name": "Compound_42102", + "mw": 229.28 + }, + { + "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC3=NCC[NH2+]3.[N+](=O)([O-])[O-]", + "cid": 42103, + "name": "Compound_42103", + "mw": 306.32 + }, + { + "smiles": "CC1=C(C2=C(N1)C=CC(=C2)OC)CC3=NCCN3", + "cid": 42104, + "name": "Compound_42104", + "mw": 243.31 + }, + { + "smiles": "CC(C)N=C(N)NC1=CC(=C(C=C1)Cl)Cl", + "cid": 42105, + "name": "Compound_42105", + "mw": 246.14 + }, + { + "smiles": "C[NH+](CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC.[Cl-]", + "cid": 42106, + "name": "Compound_42106", + "mw": 592.18 + }, + { + "smiles": "CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC", + "cid": 42107, + "name": "Compound_42107", + "mw": 555.72 + }, + { + "smiles": "CC1=CC=CC=C1S(=O)N(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C", + "cid": 42108, + "name": "Compound_42108", + "mw": 359.45 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3N2)OCCNN", + "cid": 42111, + "name": "Compound_42111", + "mw": 354.41 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N2)OCCNN", + "cid": 42112, + "name": "Compound_42112", + "mw": 354.41 + }, + { + "smiles": "C(C(F)(F)F)(OC(F)F)F", + "cid": 42113, + "name": "Compound_42113", + "mw": 168.04 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)CC3=CC=CC=C3Cl", + "cid": 42114, + "name": "Compound_42114", + "mw": 299.76 + }, + { + "smiles": "COC1=C(C(=C(C=C1O)Cl)Cl)Cl", + "cid": 42115, + "name": "Compound_42115", + "mw": 227.47 + }, + { + "smiles": "CC(=O)NCC1=CC=C(C=C1)Cl", + "cid": 42116, + "name": "Compound_42116", + "mw": 183.64 + }, + { + "smiles": "CC(=NC(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C", + "cid": 42117, + "name": "Compound_42117", + "mw": 252.36 + }, + { + "smiles": "CCCCN(C1=NC(=CO1)C)C(=O)C(C)C", + "cid": 42118, + "name": "Compound_42118", + "mw": 224.3 + }, + { + "smiles": "CCOC1CC2C(CC3C(CC2(C(O1)OCC)C)C(=C)C(=O)O3)C", + "cid": 42120, + "name": "Compound_42120", + "mw": 338.44 + }, + { + "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)OCC(=O)O", + "cid": 42121, + "name": "Compound_42121", + "mw": 276.72 + }, + { + "smiles": "CCOC(=O)COC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 42122, + "name": "Compound_42122", + "mw": 304.77 + }, + { + "smiles": "C[NH+]1CCC(CC1)OC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 42123, + "name": "Compound_42123", + "mw": 410.34 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", + "cid": 42124, + "name": "Compound_42124", + "mw": 373.88 + }, + { + "smiles": "C1=CC(=CN=C1)COC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", + "cid": 42125, + "name": "Compound_42125", + "mw": 367.83 + }, + { + "smiles": "C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 42128, + "name": "Compound_42128", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=CC(=C(C=C3O2)Cl)Cl", + "cid": 42129, + "name": "Compound_42129", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C=C23)Cl)Cl", + "cid": 42130, + "name": "Compound_42130", + "mw": 271.53 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 42131, + "name": "Compound_42131", + "mw": 271.53 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C=C32)Cl)Cl)Cl)Cl", + "cid": 42132, + "name": "Compound_42132", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", + "cid": 42133, + "name": "Compound_42133", + "mw": 305.97 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", + "cid": 42134, + "name": "Compound_42134", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 42135, + "name": "Compound_42135", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl", + "cid": 42136, + "name": "Compound_42136", + "mw": 305.97 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=C(C=C3)Cl)Cl)Cl)Cl", + "cid": 42137, + "name": "Compound_42137", + "mw": 305.98 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", + "cid": 42138, + "name": "Compound_42138", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 42139, + "name": "Compound_42139", + "mw": 340.42 + }, + { + "smiles": "C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 42140, + "name": "Compound_42140", + "mw": 374.86 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)N=CN", + "cid": 42141, + "name": "Compound_42141", + "mw": 168.63 + }, + { + "smiles": "C[NH+]1CCC([C@@H](C1)C(=O)OC)C2=CC=CC=C2.[Br-]", + "cid": 42142, + "name": "Compound_42142", + "mw": 314.22 + }, + { + "smiles": "CN1CCC([C@@H](C1)C(=O)OC)C2=CC=CC=C2", + "cid": 42143, + "name": "Compound_42143", + "mw": 233.31 + }, + { + "smiles": "C[NH+]1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC=CC=C2.[Br-]", + "cid": 42144, + "name": "Compound_42144", + "mw": 314.22 + }, + { + "smiles": "CN1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC=CC=C2", + "cid": 42145, + "name": "Compound_42145", + "mw": 233.31 + }, + { + "smiles": "CCOC(=O)[C@@H]1C[NH+](CC[C@@H]1C2=CC=CC=C2)C.[Br-]", + "cid": 42146, + "name": "Compound_42146", + "mw": 328.25 + }, + { + "smiles": "CCOC(=O)C1CN(CCC1C2=CC=CC=C2)C", + "cid": 42147, + "name": "Compound_42147", + "mw": 247.34 + }, + { + "smiles": "CCOC(=O)[C@@H]1C[NH+](CCC1C2=CC=CC=C2)C.[Br-]", + "cid": 42148, + "name": "Compound_42148", + "mw": 328.25 + }, + { + "smiles": "CCCOC(=O)[C@@H]1C[NH+](CC[C@@H]1C2=CC=CC=C2)C.[Br-]", + "cid": 42149, + "name": "Compound_42149", + "mw": 342.28 + }, + { + "smiles": "CCCOC(=O)[C@@H]1CN(CC[C@@H]1C2=CC=CC=C2)C", + "cid": 42150, + "name": "Compound_42150", + "mw": 261.37 + }, + { + "smiles": "CCCCCCCCCCCCC#CCC#CC(=O)OC", + "cid": 42151, + "name": "Compound_42151", + "mw": 290.45 + }, + { + "smiles": "C[NH2+]C(=NC)CC1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 42152, + "name": "Compound_42152", + "mw": 248.76 + }, + { + "smiles": "CNC(=NC)CC1=CC2=CC=CC=C2C=C1", + "cid": 42153, + "name": "Compound_42153", + "mw": 212.3 + }, + { + "smiles": "C1=CC=C(C=C1)CCCOC2=CC=C(C=C2)N", + "cid": 42154, + "name": "Compound_42154", + "mw": 227.31 + }, + { + "smiles": "CCOC(=O)C1C[NH+](CCC1C2=CC=CC=C2)C.[Br-]", + "cid": 42155, + "name": "Compound_42155", + "mw": 328.25 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2)O.[Cl-]", + "cid": 42156, + "name": "Compound_42156", + "mw": 199.68 + }, + { + "smiles": "C[NH+]1CC(C2=C(C1)C=CC(=C2)O)O.[Cl-]", + "cid": 42157, + "name": "Compound_42157", + "mw": 215.68 + }, + { + "smiles": "CN1CC(C2=C(C1)C=CC(=C2)O)O", + "cid": 42158, + "name": "Compound_42158", + "mw": 179.22 + }, + { + "smiles": "COC1=CC2=C(C[NH2+]CC2)C=C1.[Cl-]", + "cid": 42159, + "name": "Compound_42159", + "mw": 199.68 + }, + { + "smiles": "C(C(F)(F)Cl)(F)(F)Cl.C(F)(F)(Cl)Cl", + "cid": 42160, + "name": "Compound_42160", + "mw": 291.83 + }, + { + "smiles": "CCN(CC)CC.C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", + "cid": 42163, + "name": "Compound_42163", + "mw": 357.67 + }, + { + "smiles": "CCCCCCCC(=O)C1=CC=C(C=C1)NC(=O)C", + "cid": 42164, + "name": "Compound_42164", + "mw": 261.37 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", + "cid": 42165, + "name": "Compound_42165", + "mw": 585.74 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2", + "cid": 42166, + "name": "Compound_42166", + "mw": 495.71 + }, + { + "smiles": "CCCN(CCC)CCOC1=CC=C(C=C1)CC(C(=O)N(CCC)CCC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", + "cid": 42167, + "name": "Compound_42167", + "mw": 585.74 + }, + { + "smiles": "CCCN(CCC)CCOC1=CC=C(C=C1)CC(C(=O)N(CCC)CCC)NC(=O)C2=CC=CC=C2", + "cid": 42168, + "name": "Compound_42168", + "mw": 495.71 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCCN(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", + "cid": 42169, + "name": "Compound_42169", + "mw": 585.74 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCCN(CC)CC)NC(=O)C2=CC=CC=C2", + "cid": 42170, + "name": "Compound_42170", + "mw": 495.71 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 42171, + "name": "Compound_42171", + "mw": 555.67 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3", + "cid": 42172, + "name": "Compound_42172", + "mw": 465.64 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCCCC2)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 42173, + "name": "Compound_42173", + "mw": 569.7 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCCCC2)NC(=O)C3=CC=CC=C3", + "cid": 42174, + "name": "Compound_42174", + "mw": 479.67 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4.C(=O)(C(=O)O)O", + "cid": 42175, + "name": "Compound_42175", + "mw": 674.84 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4", + 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"CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", + "cid": 42183, + "name": "Compound_42183", + "mw": 529.63 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)CC(C(=O)N(CC)CC)NC(=O)C2=CC=CC=C2", + "cid": 42184, + "name": "Compound_42184", + "mw": 439.6 + }, + { + "smiles": "CCN(CC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3", + "cid": 42185, + "name": "Compound_42185", + "mw": 466.63 + }, + { + "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 42186, + "name": "Compound_42186", + "mw": 527.62 + }, + { + "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCCC2)NC(=O)C3=CC=CC=C3", + "cid": 42187, + "name": "Compound_42187", + "mw": 437.58 + }, + { + "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 42188, + "name": "Compound_42188", + "mw": 570.69 + }, + { + "smiles": "CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=CC=C3", + "cid": 42189, + "name": "Compound_42189", + 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42260, + "name": "Compound_42260", + "mw": 497.68 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O", + "cid": 42261, + "name": "Compound_42261", + "mw": 557.69 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2", + "cid": 42262, + "name": "Compound_42262", + "mw": 467.65 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(C)O", + "cid": 42263, + "name": "Compound_42263", + "mw": 256.47 + }, + { + "smiles": "CC1(C(=O)CCC2C1(CCC(=O)C2)C)C", + "cid": 42264, + "name": "Compound_42264", + "mw": 208.3 + }, + { + "smiles": "CCCCCCCCCCC(C)CO", + "cid": 42265, + "name": "Compound_42265", + "mw": 200.37 + }, + { + "smiles": "CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3=CC=CC=C3", + "cid": 42266, + "name": "Compound_42266", + "mw": 365.21 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5O)O)C=C2", + "cid": 42267, + "name": "Compound_42267", + "mw": 284.31 + }, + { + "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)Cl)Cl", + "cid": 42268, + "name": "Compound_42268", + "mw": 273.55 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CCO)NC(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 42269, + "name": "Compound_42269", + "mw": 628.77 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CCO)NC(=O)C3=CC=CC=C3", + "cid": 42270, + "name": "Compound_42270", + "mw": 538.73 + }, + { + "smiles": "CC1=C(C2=C(N1C(C)C(=O)O)C=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl", + "cid": 42271, + "name": "Compound_42271", + "mw": 376.24 + }, + { + "smiles": "CCC1=CC=C(C=C1)OCCC(CC)CCC2C(O2)(C)CC", + "cid": 42272, + "name": "Compound_42272", + "mw": 304.47 + }, + { + "smiles": "CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)F", + "cid": 42274, + "name": "Compound_42274", + "mw": 310.37 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", + "cid": 42275, + "name": "Compound_42275", + "mw": 483.39 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", + "cid": 42277, + "name": "Compound_42277", + "mw": 497.42 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42279, + "name": "Compound_42279", + "mw": 450.42 + }, + { + "smiles": "CC12CCCC(C1CCC3=CC=CC=C23)(C)C(=O)O", + "cid": 42280, + "name": "Compound_42280", + "mw": 258.36 + }, + { + "smiles": "C(CNC(=O)CI)CNC(=O)CI", + "cid": 42281, + "name": "Compound_42281", + "mw": 409.99 + }, + { + "smiles": "CC[NH+](CC)CC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC(=C(C=C3)O)O)O.[Cl-]", + "cid": 42282, + "name": "Compound_42282", + "mw": 425.87 + }, + { + "smiles": "CCN(CC)CC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC(=C(C=C3)O)O)O", + "cid": 42283, + "name": "Compound_42283", + "mw": 389.4 + }, + { + "smiles": "C1CC[NH+](CC1)CC2=C3C(=C(C=C2O)O)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O.[Cl-]", + "cid": 42284, + "name": "Compound_42284", + "mw": 437.88 + }, + { + "smiles": "C1CCN(CC1)CC2=C3C(=C(C=C2O)O)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O", + "cid": 42285, + "name": "Compound_42285", + "mw": 401.42 + }, + { + "smiles": "CC1C2=C(C=C(C=C2)C(F)(F)F)C(C3=CC=CC=C13)CCCN(C)C.Cl", + "cid": 42290, + "name": "Compound_42290", + "mw": 383.89 + }, + { + "smiles": "CC1C2=C(C=C(C=C2)C(F)(F)F)C(C3=CC=CC=C13)CCCN(C)C", + "cid": 42291, + "name": "Compound_42291", + "mw": 347.42 + }, + { + "smiles": "CCC1=CC=C(C=C1)C2=CC=C(C=C2)CC", + "cid": 42292, + "name": "Compound_42292", + "mw": 210.32 + }, + { + "smiles": "CN1C(=O)C=C(S1)Cl.[Cl-].[Cl-].[Ca+2]", + "cid": 42293, + "name": "Compound_42293", + "mw": 260.59 + }, + { + "smiles": "CN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]", + "cid": 42294, + "name": "Compound_42294", + "mw": 226.14 + }, + { + "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2", + "cid": 42295, + "name": "Compound_42295", + "mw": 282.34 + }, + { + "smiles": "CC=CC(=O)C1C(C=CCC1(C)C)C", + "cid": 42296, + "name": "Compound_42296", + "mw": 192.3 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H](C=C5)O)O)C=C2", + "cid": 42297, + "name": "Compound_42297", + "mw": 286.33 + }, + { + "smiles": "CCNC(=O)OCC1C(=C(CN1C)OC)COC(=O)NCC", + "cid": 42298, + "name": "Compound_42298", + "mw": 315.37 + }, + { + "smiles": "C1=CC(=CC(=C1)I)CO", + "cid": 42300, + "name": "Compound_42300", + "mw": 234.04 + }, + { + "smiles": "CN1[C@H]2CC[C@@H]1[C@H]3[C@@H](C2)CC4=CC=CC=C4[C@@H]3O", + "cid": 42301, + "name": "Compound_42301", + "mw": 243.35 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH2+]C.[Cl-]", + "cid": 42302, + "name": "Compound_42302", + "mw": 291.18 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCNC", + "cid": 42303, + "name": "Compound_42303", + "mw": 254.72 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+](C)C.[Cl-]", + "cid": 42304, + "name": "Compound_42304", + "mw": 305.21 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN(C)C", + "cid": 42305, + "name": "Compound_42305", + "mw": 268.74 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C.[Cl-]", + "cid": 42306, + "name": "Compound_42306", + "mw": 333.26 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C", + "cid": 42307, + "name": "Compound_42307", + "mw": 296.8 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+](CC)CC.[Cl-]", + "cid": 42308, + "name": "Compound_42308", + "mw": 347.29 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN(CC)CC", + "cid": 42309, + "name": "Compound_42309", + "mw": 310.83 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C(=C(C=C2)Cl)Cl)OC(C1=O)C.[Cl-]", + "cid": 42310, + "name": "Compound_42310", + "mw": 367.7 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C(=C(C=C2)Cl)Cl)OC(C1=O)C", + "cid": 42311, + "name": "Compound_42311", + "mw": 331.24 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC(=C(C=C2OC(C1=O)C)Cl)[N+](=O)[O-].[Cl-]", + "cid": 42312, + "name": "Compound_42312", + "mw": 378.26 + }, + { + "smiles": "CCN(CC)CCN1C2=CC(=C(C=C2OC(C1=O)C)Cl)[N+](=O)[O-]", + "cid": 42313, + "name": "Compound_42313", + "mw": 341.8 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)C)OC(C1=O)C.[Cl-]", + "cid": 42314, + "name": "Compound_42314", + "mw": 312.84 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)C)OC(C1=O)C", + "cid": 42315, + "name": "Compound_42315", + "mw": 276.38 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)[N+](=O)[O-])OC(C1=O)C.[Cl-]", + "cid": 42316, + "name": "Compound_42316", + "mw": 343.81 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)[N+](=O)[O-])OC(C1=O)C", + "cid": 42317, + "name": "Compound_42317", + "mw": 307.35 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC[NH+]3CCCC3.[Cl-]", + "cid": 42318, + "name": "Compound_42318", + "mw": 331.24 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCN3CCCC3", + "cid": 42319, + "name": "Compound_42319", + "mw": 294.78 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3.[Cl-]", + "cid": 42320, + "name": "Compound_42320", + "mw": 367.28 + }, + { + "smiles": "CN(C)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3", + "cid": 42321, + "name": "Compound_42321", + "mw": 330.82 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3.[Cl-]", + "cid": 42322, + "name": "Compound_42322", + "mw": 395.33 + }, + { + "smiles": "CCN(CC)CCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C3=CC=CC=C3", + "cid": 42323, + "name": "Compound_42323", + "mw": 358.87 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC[NH2+]C.C(=O)(C(=O)[O-])O", + "cid": 42324, + "name": "Compound_42324", + "mw": 358.78 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCNC", + "cid": 42325, + "name": "Compound_42325", + "mw": 268.74 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCN(C)C", + "cid": 42327, + "name": "Compound_42327", + "mw": 282.77 + }, + { + "smiles": "C[NH+](C)CCCN1C(=O)COC2=C1C=C(C=C2)Cl.[Cl-]", + "cid": 42328, + "name": "Compound_42328", + "mw": 305.21 + }, + { + "smiles": "CN(C)CCCN1C(=O)COC2=C1C=C(C=C2)Cl", + "cid": 42329, + "name": "Compound_42329", + "mw": 268.74 + }, + { + "smiles": "CC[NH+](CC)CCCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C.[Cl-]", + "cid": 42330, + "name": "Compound_42330", + "mw": 347.29 + }, + { + "smiles": "CCN(CC)CCCN1C2=C(C=CC(=C2)Cl)OC(C1=O)C", + "cid": 42331, + "name": "Compound_42331", + "mw": 310.83 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC[NH+]3CCN(CC3)C.[Cl-]", + "cid": 42332, + "name": "Compound_42332", + "mw": 374.31 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCN3CCN(CC3)C", + "cid": 42333, + "name": "Compound_42333", + "mw": 337.85 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+](C)C.[Cl-]", + "cid": 42334, + "name": "Compound_42334", + "mw": 319.23 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N(C)C", + "cid": 42335, + "name": "Compound_42335", + "mw": 282.77 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+](C)C.C(=O)(C(=O)[O-])O", + "cid": 42336, + "name": "Compound_42336", + "mw": 386.83 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N(C)C", + "cid": 42337, + "name": "Compound_42337", + "mw": 296.8 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(C)[NH+](C)C.[Cl-]", + "cid": 42338, + "name": "Compound_42338", + "mw": 298.81 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(C)N(C)C", + "cid": 42339, + "name": "Compound_42339", + "mw": 262.35 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(C)[NH+](C)C.[Cl-]", + "cid": 42340, + "name": "Compound_42340", + "mw": 329.78 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(C)N(C)C", + "cid": 42341, + "name": "Compound_42341", + "mw": 293.32 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C(=CC(=C2)[N+](=O)[O-])Cl)CC(C)[NH+](C)C.[Cl-]", + "cid": 42342, + "name": "Compound_42342", + "mw": 364.23 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C(=CC(=C2)[N+](=O)[O-])Cl)CC(C)N(C)C", + "cid": 42343, + "name": "Compound_42343", + "mw": 327.77 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCC3.C(=O)(C(=O)[O-])O", + "cid": 42344, + "name": "Compound_42344", + "mw": 398.84 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCC3", + "cid": 42345, + "name": "Compound_42345", + "mw": 308.81 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCC3.C(=O)(C(=O)[O-])O", + "cid": 42346, + "name": "Compound_42346", + "mw": 412.87 + }, + { + "smiles": "CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCC3", + "cid": 42347, + "name": "Compound_42347", + "mw": 322.84 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH+]3CCCCC3.C(=O)(C(=O)[O-])O", + "cid": 42348, + "name": "Compound_42348", + "mw": 412.87 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCCC3", + "cid": 42349, + "name": "Compound_42349", + "mw": 322.84 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)[NH2+]C.C(=O)(C(=O)[O-])O", + "cid": 42350, + "name": "Compound_42350", + "mw": 358.78 + }, + { + "smiles": "CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)NC", + "cid": 42351, + "name": "Compound_42351", + "mw": 268.74 + }, + { + "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=CC=C3", + "cid": 42352, + "name": "Compound_42352", + "mw": 272.39 + }, + { + "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=CC=C3", + "cid": 42353, + "name": "Compound_42353", + "mw": 272.39 + }, + { + "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 42354, + "name": "Compound_42354", + "mw": 362.47 + }, + { + "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", + "cid": 42355, + "name": "Compound_42355", + "mw": 306.84 + }, + { + "smiles": "CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 42356, + "name": "Compound_42356", + "mw": 341.28 + }, + { + "smiles": "C[NH+]1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", + "cid": 42357, + "name": "Compound_42357", + "mw": 399.92 + }, + { + "smiles": "CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 42358, + "name": "Compound_42358", + "mw": 363.45 + }, + { + "smiles": "C[NH+]1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-]", + "cid": 42359, + "name": "Compound_42359", + "mw": 399.92 + }, + { + "smiles": "CN1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 42360, + "name": "Compound_42360", + "mw": 363.45 + }, + { + "smiles": "CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 42361, + "name": "Compound_42361", + "mw": 342.27 + }, + { + "smiles": "CN1CCC2CC(CCC2C1)OC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 42362, + "name": "Compound_42362", + "mw": 342.27 + }, + { + "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 42363, + "name": "Compound_42363", + "mw": 341.28 + }, + { + "smiles": "CCC[NH+]1CCC2=CC=CC=C2C1.[Cl-]", + "cid": 42364, + "name": "Compound_42364", + "mw": 211.74 + }, + { + "smiles": "CCCN1CCC2=CC=CC=C2C1", + "cid": 42365, + "name": "Compound_42365", + "mw": 175.27 + }, + { + "smiles": "CC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC)I)NC(=O)C)I", + "cid": 42366, + "name": "Compound_42366", + "mw": 684.99 + }, + { + "smiles": "COCC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)N)I", + "cid": 42367, + "name": "Compound_42367", + "mw": 700.99 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].C(CC[NH3+])C[C@@H](C(=O)O)N", + "cid": 42368, + "name": "Compound_42368", + "mw": 352.48 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@@](C)(C(=O)OC(C)(C)C)[NH3+].[Cl-]", + "cid": 42369, + "name": "Compound_42369", + "mw": 271.79 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@@](C)(C(=O)OC(C)(C)C)N", + "cid": 42370, + "name": "Compound_42370", + "mw": 235.33 + }, + { + "smiles": "CC(C(=O)OC(C)(C)CC1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 42371, + "name": "Compound_42371", + "mw": 257.76 + }, + { + "smiles": "CC(C(=O)OC(C)(C)CC1=CC=CC=C1)N", + "cid": 42372, + "name": "Compound_42372", + "mw": 221.3 + }, + { + "smiles": "CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl", + "cid": 42373, + "name": "Compound_42373", + "mw": 415.96 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=C(C=C1)Cl)Cl)[NH3+].[Br-]", + "cid": 42374, + "name": "Compound_42374", + "mw": 371.1 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=C(C=C1)Cl)Cl)N", + "cid": 42375, + "name": "Compound_42375", + "mw": 290.19 + }, + { + "smiles": "CN1CC[C@@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 42376, + "name": "Compound_42376", + "mw": 362.47 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCCNC(=O)C)O", + "cid": 42377, + "name": "Compound_42377", + "mw": 308.42 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)N(C)C(=O)C)O", + "cid": 42378, + "name": "Compound_42378", + "mw": 280.37 + }, + { + "smiles": "CCCCCCNC(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", + "cid": 42379, + "name": "Compound_42379", + "mw": 336.48 + }, + { + "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C(=O)NC2CCCCC2)O", + "cid": 42380, + "name": "Compound_42380", + "mw": 334.46 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)OCC(CNC(C)C)O", + "cid": 42381, + "name": "Compound_42381", + "mw": 308.42 + }, + { + "smiles": "C1=CC=C(C=C1)N=C2N=C(SS2)N", + "cid": 42383, + "name": "Compound_42383", + "mw": 209.3 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C2N=C(SS2)N", + "cid": 42385, + "name": "Compound_42385", + "mw": 239.32 + }, + { + "smiles": "COC1=CC=CC=C1N=C2N=C(SS2)N", + "cid": 42387, + "name": "Compound_42387", + "mw": 239.32 + }, + { + "smiles": "C[NH+]1[C@H]2CC[C@@H]1[C@H]3[C@@H](C2)CC4=CC=CC=C4C3=O.[Cl-]", + "cid": 42391, + "name": "Compound_42391", + "mw": 277.79 + }, + { + "smiles": "COC1=CC(=C(C=C1)NCCO)[N+](=O)[O-]", + "cid": 42394, + "name": "Compound_42394", + "mw": 212.2 + }, + { + "smiles": "CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO", + "cid": 42395, + "name": "Compound_42395", + "mw": 446.58 + }, + { + "smiles": "CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O", + "cid": 42396, + "name": "Compound_42396", + "mw": 225.29 + }, + { + "smiles": "CN(C)CCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", + "cid": 42397, + "name": "Compound_42397", + "mw": 290.41 + }, + { + "smiles": "C1CC2=CC=CC3=C2N(C4=CC=CC=C41)C(=C3)CC[NH+](CC5=CC=CC=C5)CC6=CC=CC=C6.[Cl-]", + "cid": 42398, + "name": "Compound_42398", + "mw": 479.07 + }, + { + "smiles": "C1CC2=CC=CC3=C2N(C4=CC=CC=C41)C(=C3)CCN(CC5=CC=CC=C5)CC6=CC=CC=C6", + "cid": 42399, + "name": "Compound_42399", + "mw": 442.61 + }, + { + "smiles": "C[NH2+]CCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2.[Cl-]", + "cid": 42400, + "name": "Compound_42400", + "mw": 312.84 + }, + { + "smiles": "CNCCC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", + "cid": 42401, + "name": "Compound_42401", + "mw": 276.38 + }, + { + "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CCN(C)C", + "cid": 42402, + "name": "Compound_42402", + "mw": 304.44 + }, + { + "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CC[NH2+]C.[Cl-]", + "cid": 42403, + "name": "Compound_42403", + "mw": 326.87 + }, + { + "smiles": "CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)CCNC", + "cid": 42404, + "name": "Compound_42404", + "mw": 290.41 + }, + { + "smiles": "CN(C)CC1=CC2=C3N1C4=CC=CC=C4CCC3=CC=C2", + "cid": 42405, + "name": "Compound_42405", + "mw": 276.38 + }, + { + "smiles": "CN(C)CCC1=C(C2=CC=CC3=C2N1C4=CC=CC=C4CC3)C5=CC=CC=C5", + "cid": 42406, + "name": "Compound_42406", + "mw": 366.51 + }, + { + "smiles": "CC1=C(C2=CC=CC3=C2N1C4=CC=CC=C4CC3)CN(C)C", + "cid": 42407, + "name": "Compound_42407", + "mw": 290.41 + }, + { + "smiles": "CN(C)CC1=C(N2C3=CC=CC=C3CCC4=C2C1=CC=C4)C5=CC=CC=C5", + "cid": 42408, + "name": "Compound_42408", + "mw": 352.48 + }, + { + "smiles": "C1=C(NC(=N1)Cl)[N+](=O)[O-]", + "cid": 42409, + "name": "Compound_42409", + "mw": 147.52 + }, + { + "smiles": "C1CCC2=C(C1)C=CC(=C2)N3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 42412, + "name": "Compound_42412", + "mw": 380.51 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=C[NH+]=C2CC3=CC=CC=C3)OC.CS(=O)(=O)[O-]", + "cid": 42413, + "name": "Compound_42413", + "mw": 375.45 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=CC=C3)OC", + "cid": 42414, + "name": "Compound_42414", + "mw": 279.34 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OC)OC)OC.[Br-]", + "cid": 42415, + "name": "Compound_42415", + "mw": 422.32 + }, + { + "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=CC=C3)OC.[Br-]", + "cid": 42416, + "name": "Compound_42416", + "mw": 362.27 + }, + { + "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=CC=C3)OC", + "cid": 42417, + "name": "Compound_42417", + "mw": 281.36 + }, + { + "smiles": "COC1=C(C=C2C[NH2+]C(CC2=C1)CC3=CC=CC=C3)OC.[Br-]", + "cid": 42418, + "name": "Compound_42418", + "mw": 364.28 + }, + { + "smiles": "COC1=C(C=C2CNC(CC2=C1)CC3=CC=CC=C3)OC", + "cid": 42419, + "name": "Compound_42419", + "mw": 283.37 + }, + { + "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=CC=C3Cl)OC.[Br-]", + "cid": 42420, + "name": "Compound_42420", + "mw": 396.71 + }, + { + "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=CC=C3Cl)OC", + "cid": 42421, + "name": "Compound_42421", + "mw": 315.8 + }, + { + "smiles": "COC1=C(C=C2C=[NH+]C(CC2=C1)CC3=CC=C(C=C3)Cl)OC.[Br-]", + "cid": 42422, + "name": "Compound_42422", + "mw": 396.71 + }, + { + "smiles": "COC1=C(C=C2C=NC(CC2=C1)CC3=CC=C(C=C3)Cl)OC", + "cid": 42423, + "name": "Compound_42423", + "mw": 315.8 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2CC3=CC(=C(C=C3C=[NH+]2)OC)OC)OC.[Br-]", + "cid": 42424, + "name": "Compound_42424", + "mw": 422.32 + }, + { + "smiles": "CC1=[NH+]C(CC2=CC(=C(C=C12)OC)OC)CC3=CC=CC=C3Cl.[Br-]", + "cid": 42425, + "name": "Compound_42425", + "mw": 410.74 + }, + { + "smiles": "CC1=NC(CC2=CC(=C(C=C12)OC)OC)CC3=CC=CC=C3Cl", + "cid": 42426, + "name": "Compound_42426", + "mw": 329.83 + }, + { + "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Br)C=O", + "cid": 42427, + "name": "Compound_42427", + "mw": 239.07 + }, + { + "smiles": "COC1=CC=CC2=C1OCC(=C2)C=O", + "cid": 42428, + "name": "Compound_42428", + "mw": 190.2 + }, + { + "smiles": "COC1=CC2=C(C=C1)C=C(CO2)C=O", + "cid": 42429, + "name": "Compound_42429", + "mw": 190.2 + }, + { + "smiles": "COC1=CC2=C(C=C1)OCC(=C2)C=O", + "cid": 42430, + "name": "Compound_42430", + "mw": 190.2 + }, + { + "smiles": "CC1C(=CC2=CC=CC=C2O1)C=O", + "cid": 42431, + "name": "Compound_42431", + "mw": 174.2 + }, + { + "smiles": "CC1C(=CC2=C(O1)C(=CC=C2)OC)C=O", + "cid": 42432, + "name": "Compound_42432", + "mw": 204.22 + }, + { + "smiles": "CC(=O)C1=CC2=C(C(=CC=C2)OC)OC1", + "cid": 42433, + "name": "Compound_42433", + "mw": 204.22 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C(C=C2)OC)OC1", + "cid": 42434, + "name": "Compound_42434", + "mw": 204.22 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=CC(=C2)OC)OC1", + "cid": 42435, + "name": "Compound_42435", + "mw": 204.22 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=CC=C2OC)OC1", + "cid": 42436, + "name": "Compound_42436", + "mw": 204.22 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(C=CC(=C2)OC)OC1C", + "cid": 42437, + "name": "Compound_42437", + "mw": 248.28 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C#N", + "cid": 42438, + "name": "Compound_42438", + "mw": 157.17 + }, + { + "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Br)C#N", + "cid": 42439, + "name": "Compound_42439", + "mw": 236.07 + }, + { + "smiles": "COC1=CC2=C(C=C1)OCC(=C2)C#N", + "cid": 42440, + "name": "Compound_42440", + "mw": 187.2 + }, + 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"name": "Compound_42449", + "mw": 219.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2C(=CC3=CC=CC=C3O2)[N+](=O)[O-]", + "cid": 42450, + "name": "Compound_42450", + "mw": 253.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2C(=CC3=C(O2)C=CC(=C3)Cl)[N+](=O)[O-]", + "cid": 42451, + "name": "Compound_42451", + "mw": 287.7 + }, + { + "smiles": "C1=CC=C(C=C1)C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-]", + "cid": 42452, + "name": "Compound_42452", + "mw": 332.15 + }, + { + "smiles": "COC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 42453, + "name": "Compound_42453", + "mw": 283.28 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 42454, + "name": "Compound_42454", + "mw": 283.28 + }, + { + "smiles": "COC1=CC(=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3)Br", + "cid": 42455, + "name": "Compound_42455", + "mw": 362.18 + }, + { + "smiles": "COC1=CC=CC=C1C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-]", + "cid": 42456, + "name": "Compound_42456", + "mw": 362.18 + }, + { + "smiles": "COC1=CC=C(C=C1)C2C(=CC3=C(O2)C(=CC(=C3)Br)OC)[N+](=O)[O-]", + "cid": 42457, + "name": "Compound_42457", + "mw": 392.21 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl", + "cid": 42458, + "name": "Compound_42458", + "mw": 317.73 + }, + { + "smiles": "C1=CC(=CC=C1C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-])Cl", + "cid": 42459, + "name": "Compound_42459", + "mw": 366.6 + }, + { + "smiles": "COC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl", + "cid": 42460, + "name": "Compound_42460", + "mw": 317.73 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl", + "cid": 42461, + "name": "Compound_42461", + "mw": 317.73 + }, + { + "smiles": "COC1=CC(=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)Br", + "cid": 42462, + "name": "Compound_42462", + "mw": 396.62 + }, + { + "smiles": "CC1(C(=CC2=CC=CC=C2O1)[N+](=O)[O-])C", + "cid": 42463, + "name": "Compound_42463", + "mw": 205.21 + }, + { + "smiles": "CC1(C(=CC2=C(O1)C=CC(=C2)OC)[N+](=O)[O-])C", + "cid": 42464, + "name": "Compound_42464", + "mw": 235.24 + }, + { + "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Cl)C=O", + "cid": 42465, + "name": "Compound_42465", + "mw": 194.62 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C=C2C1)O)O)C.[I-]", + "cid": 42466, + "name": "Compound_42466", + "mw": 321.16 + }, + { + "smiles": "CC[NH+]1CCCC(C1)OC(=S)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 42468, + "name": "Compound_42468", + "mw": 375.97 + }, + { + "smiles": "CCN1CCCC(C1)OC(=S)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 42469, + "name": "Compound_42469", + "mw": 339.5 + }, + { + "smiles": "CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC", + "cid": 42470, + "name": "Compound_42470", + "mw": 345.53 + }, + { + "smiles": "CC[NH+](CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC.[Cl-]", + "cid": 42471, + "name": "Compound_42471", + "mw": 381.99 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC", + "cid": 42472, + "name": "Compound_42472", + "mw": 240.3 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)CC)CC", + "cid": 42473, + "name": "Compound_42473", + "mw": 254.33 + }, + { + "smiles": "CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5CC([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O", + "cid": 42474, + "name": "Compound_42474", + "mw": 811.88 + }, + { + "smiles": "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)CC=CCCCC(=O)O)O", + "cid": 42475, + "name": "Compound_42475", + "mw": 352.47 + }, + { + "smiles": "CCCCC=NN(C)C=O", + "cid": 42476, + "name": "Compound_42476", + "mw": 142.2 + }, + { + "smiles": "CC(C)CC=NN(C)C=O", + "cid": 42477, + "name": "Compound_42477", + "mw": 142.2 + }, + { + "smiles": "CCCCCC=NN(C)C=O", + "cid": 42478, + "name": "Compound_42478", + "mw": 156.23 + }, + { + "smiles": "CC(=O)NC(CSC(C(Cl)Br)(F)F)C(=O)O", + "cid": 42479, + "name": "Compound_42479", + "mw": 340.57 + }, + { + "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)O)C", + "cid": 42480, + "name": "Compound_42480", + "mw": 226.28 + }, + { + "smiles": "CCN(C)[C@H]1CCN(C1)[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 42481, + "name": "Compound_42481", + "mw": 372.97 + }, + { + "smiles": "CCN(C)C1CCN(C1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 42483, + "name": "Compound_42483", + "mw": 372.97 + }, + { + "smiles": "C1CSC(N1)C(=O)[O-].C(CC(C(=O)O)N)C[NH+]=C(N)N", + "cid": 42485, + "name": "Compound_42485", + "mw": 307.38 + }, + { + "smiles": "C1CSC(N1)C(=O)O", + "cid": 42486, + "name": "Compound_42486", + "mw": 133.17 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C=C", + "cid": 42487, + "name": "Compound_42487", + "mw": 289.38 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)NC(=O)C(F)(F)F.[Cl-]", + "cid": 42489, + "name": "Compound_42489", + "mw": 506.35 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)C(F)(F)F", + "cid": 42490, + "name": "Compound_42490", + "mw": 469.89 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)NC(=O)CCl.[Cl-]", + "cid": 42491, + "name": "Compound_42491", + "mw": 486.83 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)CCl", + "cid": 42492, + "name": "Compound_42492", + "mw": 450.37 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", + "cid": 42493, + "name": "Compound_42493", + "mw": 395.33 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", + "cid": 42494, + "name": "Compound_42494", + "mw": 358.87 + }, + { + "smiles": "COC1=C(C=CC(=C1)[NH3+])C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 42495, + "name": "Compound_42495", + "mw": 412.36 + }, + { + "smiles": "COC1=C(C=CC(=C1)N)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", + "cid": 42496, + "name": "Compound_42496", + "mw": 339.44 + }, + { + "smiles": "CNC(=O)NC1=CC(=C(C=C1)C(=O)N(CC2=CC=CC=C2)C3CC[NH2+]CC3)OC.[Cl-]", + "cid": 42497, + "name": "Compound_42497", + "mw": 432.95 + }, + { + "smiles": "CNC(=O)NC1=CC(=C(C=C1)C(=O)N(CC2=CC=CC=C2)C3CCNCC3)OC", + "cid": 42498, + "name": "Compound_42498", + "mw": 396.49 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCNCC2)Cl)N", + "cid": 42499, + "name": "Compound_42499", + "mw": 283.76 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)Cl)N.C(C(C(=O)[O-])O)C(=O)O", + "cid": 42503, + "name": "Compound_42503", + "mw": 507.97 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2", + "cid": 42504, + "name": "Compound_42504", + "mw": 301.34 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 42505, + "name": "Compound_42505", + "mw": 479.54 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 42506, + "name": "Compound_42506", + "mw": 406.62 + }, + { + "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", + "cid": 42507, + "name": "Compound_42507", + "mw": 343.9 + }, + { + "smiles": "CN(C)CCCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 42508, + "name": "Compound_42508", + "mw": 307.44 + }, + { + "smiles": "C[NH+](C)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", + "cid": 42509, + "name": "Compound_42509", + "mw": 329.88 + }, + { + "smiles": "CN(C)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 42510, + "name": "Compound_42510", + "mw": 293.41 + }, + { + "smiles": "CC[NH+](CC)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", + "cid": 42511, + "name": "Compound_42511", + "mw": 357.93 + }, + { + "smiles": "CCN(CC)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 42512, + "name": "Compound_42512", + "mw": 321.47 + }, + { + "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-]", + "cid": 42513, + "name": "Compound_42513", + "mw": 378.35 + }, + { + "smiles": "CN(C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 42514, + "name": "Compound_42514", + "mw": 341.89 + }, + { + "smiles": "C[NH+](C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 42515, + "name": "Compound_42515", + "mw": 412.79 + }, + { + "smiles": "CN(C)CCCN(C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 42516, + "name": "Compound_42516", + "mw": 376.33 + }, + { + "smiles": "CC[NH+](CC)CCN(C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-]", + "cid": 42517, + "name": "Compound_42517", + "mw": 375.92 + }, + { + "smiles": "CCN(CC)CCN(C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", + "cid": 42518, + "name": "Compound_42518", + "mw": 339.46 + }, + { + "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 42519, + "name": "Compound_42519", + "mw": 485.93 + }, + { + "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 42520, + "name": "Compound_42520", + "mw": 413.01 + }, + { + "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 42521, + "name": "Compound_42521", + "mw": 441.42 + }, + { + "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", + "cid": 42522, + "name": "Compound_42522", + "mw": 368.5 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 42523, + "name": "Compound_42523", + "mw": 558.44 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3", + "cid": 42524, + "name": "Compound_42524", + "mw": 485.51 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CC[NH+](C)C)CC[NH+](C)C.[Cl-].[Cl-]", + "cid": 42525, + "name": "Compound_42525", + "mw": 437.46 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCN(C)C)CCN(C)C", + "cid": 42526, + "name": "Compound_42526", + "mw": 364.54 + }, + { + "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42527, + "name": "Compound_42527", + "mw": 492.32 + }, + { + "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 42528, + "name": "Compound_42528", + "mw": 419.4 + }, + { + "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42529, + "name": "Compound_42529", + "mw": 520.38 + }, + { + "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 42530, + "name": "Compound_42530", + "mw": 447.45 + }, + { + "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42531, + "name": "Compound_42531", + "mw": 475.87 + }, + { + "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", + "cid": 42532, + "name": "Compound_42532", + "mw": 402.95 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42533, + "name": "Compound_42533", + "mw": 531.98 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", + "cid": 42534, + "name": "Compound_42534", + "mw": 459.05 + }, + { + "smiles": "C[NH+](C)CCCN(CCC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42535, + "name": "Compound_42535", + "mw": 503.92 + }, + { + "smiles": "CN(C)CCCN(CCCN(C)C)N1C=C(C2=C1C=CC(=C2)F)C3=CC=C(C=C3)Cl", + "cid": 42536, + "name": "Compound_42536", + "mw": 431.0 + }, + { + "smiles": "CSC1=NC2=CC=CC=C2N1C3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 42537, + "name": "Compound_42537", + "mw": 411.55 + }, + { + "smiles": "CCCCC=CC(C)O", + "cid": 42538, + "name": "Compound_42538", + "mw": 128.21 + }, + { + "smiles": "C1CC2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C51)C=C4", + "cid": 42539, + "name": "Compound_42539", + "mw": 254.33 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 42540, + "name": "Compound_42540", + "mw": 390.86 + }, + { + "smiles": "CN(C)CCO[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 42541, + "name": "Compound_42541", + "mw": 285.46 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 42543, + "name": "Compound_42543", + "mw": 548.43 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 42544, + "name": "Compound_42544", + "mw": 475.51 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)[NH3+].[Cl-]", + "cid": 42545, + "name": "Compound_42545", + "mw": 229.75 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1S(=O)(=O)N", + "cid": 42546, + "name": "Compound_42546", + "mw": 215.23 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NC(=O)C=CC(=O)N", + "cid": 42547, + "name": "Compound_42547", + "mw": 232.24 + }, + { + "smiles": "CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC", + "cid": 42548, + "name": "Compound_42548", + "mw": 343.52 + }, + { + "smiles": "CCCCCCCCC(=O)CCCC", + "cid": 42549, + "name": "Compound_42549", + "mw": 198.35 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC1=CC2=C(C=C1)OCO2)C)C)C", + "cid": 42550, + "name": "Compound_42550", + "mw": 369.55 + }, + { + "smiles": "CC1=NN=C(O1)C(CCN2CC3CCC2CC3)(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 42551, + "name": "Compound_42551", + "mw": 387.53 + }, + { + "smiles": "CC1=CC=CC=C1C(C2C[NH+]3CCC2CC3)(C4=CC=CC=C4C)O.[Cl-]", + "cid": 42552, + "name": "Compound_42552", + "mw": 357.92 + }, + { + "smiles": "CC1=CC=CC=C1C(C2CN3CCC2CC3)(C4=CC=CC=C4C)O", + "cid": 42553, + "name": "Compound_42553", + "mw": 321.46 + }, + { + "smiles": "C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)Cl)C(F)(F)F)N", + "cid": 42555, + "name": "Compound_42555", + "mw": 445.81 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C[N+](CC)(CC)CC=C(C)CC1=CC=CC=C1.[Cl-]", + "cid": 42556, + "name": "Compound_42556", + "mw": 452.12 + }, + { + "smiles": "C(F)(F)(Cl)Cl.C(F)(Cl)(Cl)Cl", + "cid": 42558, + "name": "Compound_42558", + "mw": 258.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42559, + "name": "Compound_42559", + "mw": 498.67 + }, + { + "smiles": "C1=CC(=C(C=C1C(C(=O)O)N)O)C=O", + "cid": 42560, + "name": "Compound_42560", + "mw": 195.17 + }, + { + "smiles": "CCN(CC)CCOC1=C2C(=CC3=C1C(C(CO3)(C)C)O)C=CC(=O)O2.O", + "cid": 42561, + "name": "Compound_42561", + "mw": 379.45 + }, + { + "smiles": "CCN(CC)CCOC1=C2C(=CC3=C1C(C(CO3)(C)C)O)C=CC(=O)O2", + "cid": 42562, + "name": "Compound_42562", + "mw": 361.44 + }, + { + "smiles": "C1=C(C=C(N=C1Cl)Cl)C(=O)NN", + "cid": 42563, + "name": "Compound_42563", + "mw": 206.03 + }, + { + "smiles": "CN(C(=O)C1=CC(=NC(=C1)Cl)Cl)N", + "cid": 42564, + "name": "Compound_42564", + "mw": 220.06 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NN", + "cid": 42565, + "name": "Compound_42565", + "mw": 281.36 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N(C)N", + "cid": 42566, + "name": "Compound_42566", + "mw": 295.38 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N(C)NC", + "cid": 42567, + "name": "Compound_42567", + "mw": 309.41 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N[NH+](C)C.[Cl-]", + "cid": 42568, + "name": "Compound_42568", + "mw": 345.87 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NN(C)C", + "cid": 42569, + "name": "Compound_42569", + "mw": 309.41 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N[NH2+]C.[Cl-]", + "cid": 42570, + "name": "Compound_42570", + "mw": 331.84 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NNC", + "cid": 42571, + "name": "Compound_42571", + "mw": 295.38 + }, + { + "smiles": "C1=C(C=C(N=C1Cl)Cl)C(=O)NO", + "cid": 42572, + "name": "Compound_42572", + "mw": 207.02 + }, + { + "smiles": "CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)NO", + "cid": 42573, + "name": "Compound_42573", + "mw": 282.34 + }, + { + "smiles": "CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl", + "cid": 42574, + "name": "Compound_42574", + "mw": 663.08 + }, + { + "smiles": "C1C2=C(CC3=C1C4=CC=CC=C4C=C3)C5=CC=CC=C5C=C2", + "cid": 42575, + "name": "Compound_42575", + "mw": 280.37 + }, + { + "smiles": "C[C@]12CCC[C@@](C1CC[C@@]34C2CC[C@@](C3)(C(=C)C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O", + "cid": 42576, + "name": "Compound_42576", + "mw": 804.88 + }, + { + "smiles": "CCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", + "cid": 42577, + "name": "Compound_42577", + "mw": 314.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C)[O-]", + "cid": 42579, + "name": "Compound_42579", + "mw": 370.62 + }, + { + "smiles": "CCCCCCCCCCCCC(C[N+](C)(C)NC(=O)C(=C)C)[O-]", + "cid": 42581, + "name": "Compound_42581", + "mw": 340.55 + }, + { + "smiles": "C1CN2C(=CN=C2C3=NC=CN31)[N+](=O)[O-]", + "cid": 42583, + "name": "Compound_42583", + "mw": 205.18 + }, + { + "smiles": "C1CN2C=CN=C2C3=NC=C(N3C1)[N+](=O)[O-]", + "cid": 42584, + "name": "Compound_42584", + "mw": 219.2 + }, + { + "smiles": "CC(=O)OC1CCN2C(=CN=C2C3=NC=CN13)[N+](=O)[O-]", + "cid": 42585, + "name": "Compound_42585", + "mw": 277.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC", + "cid": 42586, + "name": "Compound_42586", + "mw": 279.34 + }, + { + "smiles": "CCOC(=O)CN1C(=C(C2=C1C=CC(=C2)OC)CC(=O)OC(C)(C)C)C", + "cid": 42587, + "name": "Compound_42587", + "mw": 361.44 + }, + { + "smiles": "CC1=C(C2=C(N1CC(=O)NO)C=CC(=C2)OC)CC(=O)OC(C)(C)C", + "cid": 42588, + "name": "Compound_42588", + "mw": 348.4 + }, + { + "smiles": "CCOC(=O)C(C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)C(=O)OCC", + "cid": 42589, + "name": "Compound_42589", + "mw": 499.95 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)C(C(=O)OC)C(=O)OC", + "cid": 42590, + "name": "Compound_42590", + "mw": 471.89 + }, + { + "smiles": "CCOC(=O)C(C(=O)C)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", + "cid": 42591, + "name": "Compound_42591", + "mw": 469.92 + }, + { + "smiles": "CCOC(=O)C(C#N)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C", + "cid": 42592, + "name": "Compound_42592", + "mw": 452.89 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl", + "cid": 42593, + "name": "Compound_42593", + "mw": 533.96 + }, + { + "smiles": "CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O", + "cid": 42594, + "name": "Compound_42594", + "mw": 497.5 + }, + { + "smiles": "CC(C1CC2CCC1C2)NN", + "cid": 42595, + "name": "Compound_42595", + "mw": 154.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 42596, + "name": "Compound_42596", + "mw": 298.21 + }, + { + "smiles": "CCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]", + "cid": 42597, + "name": "Compound_42597", + "mw": 422.36 + }, + { + "smiles": "C1C(C(C(C1O)C=CC(CCC2=CC=CC=C2)O)CC=CCCCC(=O)O)O", + "cid": 42599, + "name": "Compound_42599", + "mw": 388.5 + }, + { + "smiles": "C(C[SeH])N=C(N)N", + "cid": 42600, + "name": "Compound_42600", + "mw": 166.09 + }, + { + "smiles": "CC(C1=CC2=C(C(=C1)Cl)OC(C2)(C)C)C(=O)O", + "cid": 42601, + "name": "Compound_42601", + "mw": 254.71 + }, + { + "smiles": "C1CC2CC(C1)C[NH2+]C2.[Br-]", + "cid": 42602, + "name": "Compound_42602", + "mw": 206.13 + }, + { + "smiles": "C1CC2CC(C1)CNC2", + "cid": 42603, + "name": "Compound_42603", + "mw": 125.22 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=CC=C1C.[Cl-]", + "cid": 42604, + "name": "Compound_42604", + "mw": 248.2 + }, + { + "smiles": "CC(N1C=CC2=CC=CC=C21)OCC#C", + "cid": 42605, + "name": "Compound_42605", + "mw": 199.25 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)CC2=CNC3=CC=CC=C32", + "cid": 42606, + "name": "Compound_42606", + "mw": 280.33 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CC2=CNC3=CC=CC=C32", + "cid": 42607, + "name": "Compound_42607", + "mw": 294.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC=CC=C3C(=O)O", + "cid": 42608, + "name": "Compound_42608", + "mw": 294.31 + }, + { + "smiles": "CN(C)C(=O)OC=C", + "cid": 42609, + "name": "Compound_42609", + "mw": 115.13 + }, + { + "smiles": "CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CSC5=CC=CC=N5", + "cid": 42610, + "name": "Compound_42610", + "mw": 347.49 + }, + { + "smiles": "CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.CS(=O)(=O)O", + "cid": 42611, + "name": "Compound_42611", + "mw": 447.95 + }, + { + "smiles": "CC(C)NC1=CC(=O)C2=CC=CC=C2C1=O", + "cid": 42612, + "name": "Compound_42612", + "mw": 215.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)N=CC=C3", + "cid": 42613, + "name": "Compound_42613", + "mw": 181.19 + }, + { + "smiles": "CCNC(=O)NC(=O)C(=NOC)C#N", + "cid": 42614, + "name": "Compound_42614", + "mw": 198.18 + }, + { + "smiles": "CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6", + "cid": 42615, + "name": "Compound_42615", + "mw": 1239.45 + }, + { + "smiles": "CCOC(=O)NC1=C(C(=O)C(=C(C1=O)N2CC2)NC(=O)OCC)N3CC3", + "cid": 42616, + "name": "Compound_42616", + "mw": 364.36 + }, + { + "smiles": "C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)O", + "cid": 42617, + "name": "Compound_42617", + "mw": 199.16 + }, + { + "smiles": "CCCCC(C)(C)C1CCC2C1(CCC3C2C4(CCC(CC4=CC3)OC(=O)C5=CC=CC=C5)C)C", + "cid": 42618, + "name": "Compound_42618", + "mw": 476.75 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl", + "cid": 42619, + "name": "Compound_42619", + "mw": 439.32 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@@H](C=C5)O)O)C=C2", + "cid": 42620, + "name": "Compound_42620", + "mw": 286.33 + }, + { + "smiles": "C1CSC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 42621, + "name": "Compound_42621", + "mw": 254.35 + }, + { + "smiles": "COC1=C(C=CC(=C1)C=C(C#N)[N+](=O)[O-])O", + "cid": 42622, + "name": "Compound_42622", + "mw": 220.18 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=CN=C(N2)NC(=O)OC", + "cid": 42623, + "name": "Compound_42623", + "mw": 247.25 + }, + { + "smiles": "COC(=O)NCN(CCCl)CCCl", + "cid": 42624, + "name": "Compound_42624", + "mw": 229.11 + }, + { + "smiles": "CCOC(=O)NCN(CCCl)CCCl", + "cid": 42625, + "name": "Compound_42625", + "mw": 243.13 + }, + { + "smiles": "CC(C)OC(=O)NCN(CCCl)CCCl", + "cid": 42626, + "name": "Compound_42626", + "mw": 257.16 + }, + { + "smiles": "CC(C)COC(=O)NCN(CCCl)CCCl", + "cid": 42627, + "name": "Compound_42627", + "mw": 271.19 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCN(CCCl)CCCl", + "cid": 42628, + "name": "Compound_42628", + "mw": 305.2 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)NCN(CCCl)CCCl", + "cid": 42629, + "name": "Compound_42629", + "mw": 291.18 + }, + { + "smiles": "CCOC(=O)NCN1CCOCC1", + "cid": 42630, + "name": "Compound_42630", + "mw": 188.23 + }, + { + "smiles": "C([C@@H](C(=O)NN)N)S", + "cid": 42631, + "name": "Compound_42631", + "mw": 135.19 + }, + { + "smiles": "CC[NH+]1CC2(CCC(C34[C@@H]2[C@@H](C([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4C5(C6)OC)OC)O)O)OC)O)COC.[Cl-]", + "cid": 42632, + "name": "Compound_42632", + "mw": 504.06 + }, + { + "smiles": "CCN1CC2(CCC(C34[C@@H]2[C@@H](C([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4C5(C6)OC)OC)O)O)OC)O)COC", + "cid": 42633, + "name": "Compound_42633", + "mw": 467.6 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3Cl)C4=C(N(C5=CC=CC=C54)C)C(=O)O", + "cid": 42634, + "name": "Compound_42634", + "mw": 472.93 + }, + { + "smiles": "C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N(CCO)CCO", + "cid": 42635, + "name": "Compound_42635", + "mw": 268.23 + }, + { + "smiles": "CN1CCN(CC1)C2=CC=C(C3=NON=C23)[N+](=O)[O-]", + "cid": 42636, + "name": "Compound_42636", + "mw": 263.26 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)SC4=CC=CC=[N+]4[O-]", + "cid": 42637, + "name": "Compound_42637", + "mw": 399.45 + }, + { + "smiles": "C1=C(C2=NON=C2C(=C1)[N+](CCO)(CCO)[O-])[N+](=O)[O-]", + "cid": 42638, + "name": "Compound_42638", + "mw": 284.23 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])S(=O)(=O)C4=CC=CC=C4", + "cid": 42639, + "name": "Compound_42639", + "mw": 359.41 + }, + { + "smiles": "CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", + "cid": 42640, + "name": "Compound_42640", + "mw": 279.26 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])SC4=CC=CC=[N+]4[O-]", + "cid": 42641, + "name": "Compound_42641", + "mw": 415.45 + }, + { + "smiles": "CCC(C)C1=CC=CC=C1OC(=O)N(C)N=O", + "cid": 42642, + "name": "Compound_42642", + "mw": 236.27 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OC(=O)N(C)N=O", + "cid": 42643, + "name": "Compound_42643", + "mw": 222.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)N(C)N=O)C", + "cid": 42644, + "name": "Compound_42644", + "mw": 208.22 + }, + { + "smiles": "CC1=CC(=CC(=C1)OC(=O)N(C)N=O)C", + "cid": 42645, + "name": "Compound_42645", + "mw": 208.22 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)N=O", + "cid": 42646, + "name": "Compound_42646", + "mw": 194.19 + }, + { + "smiles": "C1=C(SC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", + "cid": 42647, + "name": "Compound_42647", + "mw": 255.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO", + "cid": 42648, + "name": "Compound_42648", + "mw": 315.4 + }, + { + "smiles": "C1=C(SC=C1[N+](=O)[O-])C2=CSC(=N2)NC=O", + "cid": 42649, + "name": "Compound_42649", + "mw": 255.28 + }, + { + "smiles": "CC(=O)NC1=NC(=CS1)C2=CC(=CS2)[N+](=O)[O-]", + "cid": 42650, + "name": "Compound_42650", + "mw": 269.31 + }, + { + "smiles": "C1=C(NC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O", + "cid": 42651, + "name": "Compound_42651", + "mw": 238.23 + }, + { + "smiles": "C1=C(NC=C1[N+](=O)[O-])C2=CSC(=N2)NC=O", + "cid": 42652, + "name": "Compound_42652", + "mw": 238.23 + }, + { + "smiles": "CC(=O)NC1=NC(=CS1)C2=CC(=CN2)[N+](=O)[O-]", + "cid": 42653, + "name": "Compound_42653", + "mw": 252.25 + }, + { + "smiles": "C1=C(N=C(S1)N)C2=CSC(=N2)N", + "cid": 42654, + "name": "Compound_42654", + "mw": 198.28 + }, + { + "smiles": "C1=C(N=CS1)NC(=O)CCC(=O)NC2=CSC=N2", + "cid": 42655, + "name": "Compound_42655", + "mw": 282.35 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=CC=C3", + "cid": 42656, + "name": "Compound_42656", + "mw": 272.39 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=CC=C3OC", + "cid": 42657, + "name": "Compound_42657", + "mw": 302.42 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=C(C=C3)OC", + "cid": 42658, + "name": "Compound_42658", + "mw": 302.42 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C=C3)OC)OC", + "cid": 42659, + "name": "Compound_42659", + "mw": 332.44 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 42660, + "name": "Compound_42660", + "mw": 362.47 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC=C(C=C3)Cl", + "cid": 42661, + "name": "Compound_42661", + "mw": 306.84 + }, + { + "smiles": "CN1CC[C@H]2CCCC([C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 42662, + "name": "Compound_42662", + "mw": 341.28 + }, + { + "smiles": "CN(C)[C@H]1CCC2=CC=CC=C2[C@H]1OCC3=CC=CC=C3", + "cid": 42663, + "name": "Compound_42663", + "mw": 281.4 + }, + { + "smiles": "CN(C(=O)OC1=CC=CC=C1Cl)N=O", + "cid": 42664, + "name": "Compound_42664", + "mw": 214.61 + }, + { + "smiles": "CC1=C(C(=C(C(=C1Br)O)Br)C)Br", + "cid": 42665, + "name": "Compound_42665", + "mw": 358.86 + }, + { + "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=CC=C2)C", + "cid": 42666, + "name": "Compound_42666", + "mw": 233.27 + }, + { + "smiles": "C=C(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O", + "cid": 42667, + "name": "Compound_42667", + "mw": 300.74 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 42668, + "name": "Compound_42668", + "mw": 390.86 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 42669, + "name": "Compound_42669", + "mw": 390.86 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 42670, + "name": "Compound_42670", + "mw": 390.86 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 42671, + "name": "Compound_42671", + "mw": 390.86 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 42672, + "name": "Compound_42672", + "mw": 425.31 + }, + { + "smiles": "COCCN(C1=CC=CC=C1)C(=O)CCl", + "cid": 42673, + "name": "Compound_42673", + "mw": 227.69 + }, + { + "smiles": "CCC1=CC2=C(C=C1C=O)C(CCC2(C)C)(C)C", + "cid": 42674, + "name": "Compound_42674", + "mw": 244.38 + }, + { + "smiles": "CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O", + "cid": 42675, + "name": "Compound_42675", + "mw": 300.44 + }, + { + "smiles": "CCCC(C)[NH2+]CC[NH2+]C(C)CCC.[Br-].[Br-]", + "cid": 42676, + "name": "Compound_42676", + "mw": 362.19 + }, + { + "smiles": "CCCC(C)NCCNC(C)CCC", + "cid": 42677, + "name": "Compound_42677", + "mw": 200.37 + }, + { + "smiles": "CC1(C2CCC1(C(C2)O)CN(C)C)C", + "cid": 42678, + "name": "Compound_42678", + "mw": 197.32 + }, + { + "smiles": "CC1(C2CCC1(C(C2)O)CN3CCCC3)C", + "cid": 42679, + "name": "Compound_42679", + "mw": 223.36 + }, + { + "smiles": "CC1(C2CCC1(C(C2)O)CN3CCCCC3)C", + "cid": 42680, + "name": "Compound_42680", + "mw": 237.39 + }, + { + "smiles": "CC1(C2CCC1(C(C2)O)CN3CCC(CC3)C4=CC=CC=C4)C", + "cid": 42681, + "name": "Compound_42681", + "mw": 313.48 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2)CN(C)C)C", + "cid": 42682, + "name": "Compound_42682", + "mw": 195.31 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2C[NH2+]1)OCO3.[Cl-]", + "cid": 42683, + "name": "Compound_42683", + "mw": 227.69 + }, + { + "smiles": "CC1CC2=CC3=C(C=C2CN1)OCO3", + "cid": 42684, + "name": "Compound_42684", + "mw": 191.23 + }, + { + "smiles": "CC(C)(CCC#N)C=NOC(=O)NC.[Cl-].[Cl-].[Zn+2]", + "cid": 42685, + "name": "Compound_42685", + "mw": 333.53 + }, + { + "smiles": "CC(C)(CCC#N)C=NOC(=O)NC", + "cid": 42686, + "name": "Compound_42686", + "mw": 197.24 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)N(CCCl)CCCl", + "cid": 42687, + "name": "Compound_42687", + "mw": 417.31 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)Br", + "cid": 42688, + "name": "Compound_42688", + "mw": 341.03 + }, + { + "smiles": "C1CC2=CCCN3C2=C(C1)C(=CC3)C=C(C#N)C#N", + "cid": 42689, + "name": "Compound_42689", + "mw": 249.32 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1NC3=CC=CC=C3C2=O)OC", + "cid": 42691, + "name": "Compound_42691", + "mw": 282.34 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=C1NC3=CC=CC=C3C2=O)OC", + "cid": 42692, + "name": "Compound_42692", + "mw": 310.4 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCCC4", + "cid": 42693, + "name": "Compound_42693", + "mw": 308.38 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCCCC4", + "cid": 42694, + "name": "Compound_42694", + "mw": 322.41 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2)CN4CCOCC4", + "cid": 42695, + "name": "Compound_42695", + "mw": 324.38 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC.[Cl-]", + "cid": 42696, + "name": "Compound_42696", + "mw": 305.81 + }, + { + "smiles": "CN(C)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC", + "cid": 42697, + "name": "Compound_42697", + "mw": 269.34 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC.[Cl-]", + "cid": 42698, + "name": "Compound_42698", + "mw": 333.86 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)OC", + "cid": 42699, + "name": "Compound_42699", + "mw": 297.4 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCCC3.[Cl-]", + "cid": 42700, + "name": "Compound_42700", + "mw": 331.84 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCCC3", + "cid": 42701, + "name": "Compound_42701", + "mw": 295.38 + }, + { + "smiles": "C.COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCCCC3.[Cl-]", + "cid": 42702, + "name": "Compound_42702", + "mw": 361.91 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCCCC3", + "cid": 42703, + "name": "Compound_42703", + "mw": 309.41 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C[NH+]3CCOCC3.[Cl-]", + "cid": 42704, + "name": "Compound_42704", + "mw": 347.84 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)CN3CCOCC3", + "cid": 42705, + "name": "Compound_42705", + "mw": 311.38 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC.[Cl-]", + "cid": 42706, + "name": "Compound_42706", + "mw": 335.83 + }, + { + "smiles": "CN(C)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC", + "cid": 42707, + "name": "Compound_42707", + "mw": 299.37 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC.[Cl-]", + "cid": 42708, + "name": "Compound_42708", + "mw": 363.88 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1OC)C(=O)C2=CC=CC=C2)OC", + "cid": 42709, + "name": "Compound_42709", + "mw": 327.42 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCCC3.[Cl-]", + "cid": 42710, + "name": "Compound_42710", + "mw": 361.87 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCCC3", + "cid": 42711, + "name": "Compound_42711", + "mw": 325.41 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCCCC3.[Cl-]", + "cid": 42712, + "name": "Compound_42712", + "mw": 375.9 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCCCC3", + "cid": 42713, + "name": "Compound_42713", + "mw": 339.44 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)C[NH+]3CCOCC3.[Cl-]", + "cid": 42714, + "name": "Compound_42714", + "mw": 377.87 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)OC)CN3CCOCC3", + "cid": 42715, + "name": "Compound_42715", + "mw": 341.41 + }, + { + "smiles": "CCCCN1CC2CC(C1)C[NH+](C2)C.[Br-]", + "cid": 42716, + "name": "Compound_42716", + "mw": 277.25 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)C", + "cid": 42717, + "name": "Compound_42717", + "mw": 196.34 + }, + { + "smiles": "C1C(OCS1)CCl", + "cid": 42718, + "name": "Compound_42718", + "mw": 138.62 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=CC=C2Cl", + "cid": 42719, + "name": "Compound_42719", + "mw": 310.82 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)F", + "cid": 42720, + "name": "Compound_42720", + "mw": 294.37 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)I", + "cid": 42721, + "name": "Compound_42721", + "mw": 402.27 + }, + { + "smiles": "CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C)C.CC(=O)[O-]", + "cid": 42722, + "name": "Compound_42722", + "mw": 336.39 + }, + { + "smiles": "CC(=O)N[C@@H](CSCCCl)C(=O)O", + "cid": 42724, + "name": "Compound_42724", + "mw": 225.7 + }, + { + "smiles": "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)N", + "cid": 42725, + "name": "Compound_42725", + "mw": 227.27 + }, + { + "smiles": "CC(C)(C)CC(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 42726, + "name": "Compound_42726", + "mw": 246.31 + }, + { + "smiles": "CC(C)CCC(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 42727, + "name": "Compound_42727", + "mw": 246.31 + }, + { + "smiles": "CCCC(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 42728, + "name": "Compound_42728", + "mw": 220.27 + }, + { + "smiles": "CC(C)CCC(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 42729, + "name": "Compound_42729", + "mw": 248.32 + }, + { + "smiles": "CC(C)(C)CC(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 42730, + "name": "Compound_42730", + "mw": 248.32 + }, + { + "smiles": "CC(C)CC(C=CC1=CC2=C(C=C1)OCO2)O", + "cid": 42731, + "name": "Compound_42731", + "mw": 234.29 + }, + { + "smiles": "CC(C)CCC(C=CC1=CC2=C(C=C1Cl)OCO2)O", + "cid": 42732, + "name": "Compound_42732", + "mw": 282.77 + }, + { + "smiles": "CCC(C(=O)NC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", + "cid": 42733, + "name": "Compound_42733", + "mw": 298.86 + }, + { + "smiles": "CCC(C(=O)NC1=C(C=CC=C1C)C)N(CC)CC", + "cid": 42734, + "name": "Compound_42734", + "mw": 262.4 + }, + { + "smiles": "CCCCC(C(=O)NC1=C(C=CC=C1C)C)[NH+](CC)CC.[Cl-]", + "cid": 42735, + "name": "Compound_42735", + "mw": 326.91 + }, + { + "smiles": "CCCCC(C(=O)NC1=C(C=CC=C1C)C)N(CC)CC", + "cid": 42736, + "name": "Compound_42736", + "mw": 290.45 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)Br", + "cid": 42737, + "name": "Compound_42737", + "mw": 252.45 + }, + { + "smiles": "CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O", + "cid": 42738, + "name": "Compound_42738", + "mw": 460.52 + }, + { + "smiles": "C[C@@H]1C[C@@H](NC2=CC=CC=C2N1)C", + "cid": 42739, + "name": "Compound_42739", + "mw": 176.26 + }, + { + "smiles": "[B-](F)(F)(F)F.C1COP2OCC[NH+]1CCO2", + "cid": 42740, + "name": "Compound_42740", + "mw": 264.95 + }, + { + "smiles": "C1COP2OCCN1CCO2", + "cid": 42741, + "name": "Compound_42741", + "mw": 177.14 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C=C3C(=C2)C=CC4=CC=CC=C43", + "cid": 42742, + "name": "Compound_42742", + "mw": 256.35 + }, + { + "smiles": "CC1=C(C2=C(C=C1)C=C3C(=C2)C=CC4=CC=CC=C43)C", + "cid": 42743, + "name": "Compound_42743", + "mw": 256.35 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C3C(=C2C)C=CC4=CC=CC=C43", + "cid": 42744, + "name": "Compound_42744", + "mw": 271.36 + }, + { + "smiles": "CC(CCOC(=O)C)CC(C)(C)C", + "cid": 42745, + "name": "Compound_42745", + "mw": 186.29 + }, + { + "smiles": "CCN(C(C)OC(=O)C)N=O", + "cid": 42746, + "name": "Compound_42746", + "mw": 160.17 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C3N2C(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl", + "cid": 42747, + "name": "Compound_42747", + "mw": 342.81 + }, + { + "smiles": "CCC(C1=CC=CC=C1C(C)C)O", + "cid": 42748, + "name": "Compound_42748", + "mw": 178.27 + }, + { + "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(C[NH+]3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(CC)O)C)C)OC(=O)O)OC(=O)C)O)O.[Cl-]", + "cid": 42749, + "name": "Compound_42749", + "mw": 830.41 + }, + { + "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H]([C@@H](C6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C(C)(CC)O)C)C)OC(=O)O)OC(=O)C)O)O", + "cid": 42750, + "name": "Compound_42750", + "mw": 793.95 + }, + { + "smiles": "CCOC(=O)C(C)(C(C)C)C(=O)OCC", + "cid": 42751, + "name": "Compound_42751", + "mw": 216.28 + }, + { + "smiles": "CCOC(=O)C(C)(CC(C)C)C(=O)OCC", + "cid": 42752, + "name": "Compound_42752", + "mw": 230.3 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)NC(=N2)C(C(F)(F)F)(F)F", + "cid": 42753, + "name": "Compound_42753", + "mw": 270.59 + }, + { + "smiles": "CCNC(=O)C=CC1=CC(=CC=C1)Br", + "cid": 42754, + "name": "Compound_42754", + "mw": 254.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42755, + "name": "Compound_42755", + "mw": 442.57 + }, + { + "smiles": "CCCC(NCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31)NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42756, + "name": "Compound_42756", + "mw": 499.66 + }, + { + "smiles": "CC1=NC=C(C=C1)CC[NH+]2C3=C(CCC(C3)C(=O)O)C4=C2C=CC(=C4)Cl.[Cl-]", + "cid": 42757, + "name": "Compound_42757", + "mw": 405.33 + }, + { + "smiles": "CC1=NC=C(C=C1)CCN2C3=C(CCC(C3)C(=O)O)C4=C2C=CC(=C4)Cl", + "cid": 42758, + "name": "Compound_42758", + "mw": 368.86 + }, + { + "smiles": "CCCCCCCCNC(=O)C1=CC(=C(C=C1)O)OC", + "cid": 42759, + "name": "Compound_42759", + "mw": 279.38 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC", + "cid": 42760, + "name": "Compound_42760", + "mw": 417.63 + }, + { + "smiles": "CCC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3C[C@@H](C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C", + "cid": 42761, + "name": "Compound_42761", + "mw": 508.56 + }, + { + "smiles": "CCNC(=[NH+]CC)CC1=CC(=C(C=C1)Cl)Cl.[Cl-]", + "cid": 42762, + "name": "Compound_42762", + "mw": 295.64 + }, + { + "smiles": "CCNC(=NCC)CC1=CC(=C(C=C1)Cl)Cl", + "cid": 42763, + "name": "Compound_42763", + "mw": 259.18 + }, + { + "smiles": "CNC(=NC)NCC1=CC=C(C=C1)OC.CNC(=NC)NCC1=CC=C(C=C1)OC.OS(=O)(=O)O", + "cid": 42764, + "name": "Compound_42764", + "mw": 512.63 + }, + { + "smiles": "CNC(=NC)NCC1=CC=C(C=C1)OC", + "cid": 42765, + "name": "Compound_42765", + "mw": 207.28 + }, + { + "smiles": "CCCCOC(=O)CN=C=S", + "cid": 42766, + "name": "Compound_42766", + "mw": 173.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42767, + "name": "Compound_42767", + "mw": 554.78 + }, + { + "smiles": "C[C@]12C[C@@H]([C@]3(C([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)C5CC5)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O", + "cid": 42768, + "name": "Compound_42768", + "mw": 520.57 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl", + "cid": 42769, + "name": "Compound_42769", + "mw": 413.26 + }, + { + "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)CC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", + "cid": 42770, + "name": "Compound_42770", + "mw": 386.5 + }, + { + "smiles": "CCSCCN1C2=CC=CC=C2N=C1SCCSCC", + "cid": 42771, + "name": "Compound_42771", + "mw": 326.56 + }, + { + "smiles": "CC1=CC2=CC=CC3=C2C1=CC=C3", + "cid": 42772, + "name": "Compound_42772", + "mw": 166.22 + }, + { + "smiles": "CCCCC[C@@](C)(C=CC1[C@H](C[C@H]([C@H]1CC=CCCCC(=O)O)O)O)O.C(C(CO)(CO)N)O", + "cid": 42773, + "name": "Compound_42773", + "mw": 489.65 + }, + { + "smiles": "CCCCC[C@@](C)(C=CC1[C@H](C[C@H]([C@H]1CC=CCCCC(=O)O)O)O)O", + "cid": 42774, + "name": "Compound_42774", + "mw": 368.51 + }, + { + "smiles": "CC(C)(C)CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 42775, + "name": "Compound_42775", + "mw": 285.82 + }, + { + "smiles": "CC(C)(C)CCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 42776, + "name": "Compound_42776", + "mw": 249.35 + }, + { + "smiles": "C[Si](C)(C)CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 42777, + "name": "Compound_42777", + "mw": 301.89 + }, + { + "smiles": "C[Si](C)(C)CCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 42778, + "name": "Compound_42778", + "mw": 265.43 + }, + { + "smiles": "CC(C)CCOC(=O)C(CCCC(C)(C)C)[NH3+].[Cl-]", + "cid": 42779, + "name": "Compound_42779", + "mw": 279.85 + }, + { + "smiles": "CC(C)CCOC(=O)C(CCCC(C)(C)C)N", + "cid": 42780, + "name": "Compound_42780", + "mw": 243.39 + }, + { + "smiles": "CC[NH+](CC)C(CCC(C)(C)C)C(=O)OCC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 42781, + "name": "Compound_42781", + "mw": 435.51 + }, + { + "smiles": "CCN(CC)C(CCC(C)(C)C)C(=O)OCC", + "cid": 42782, + "name": "Compound_42782", + "mw": 243.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CCC[Si](C)(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 42783, + "name": "Compound_42783", + "mw": 451.59 + }, + { + "smiles": "CCN(CC)CCOC(=O)CCC[Si](C)(C)C", + "cid": 42784, + "name": "Compound_42784", + "mw": 259.47 + }, + { + "smiles": "CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N", + "cid": 42785, + "name": "Compound_42785", + "mw": 573.67 + }, + { + "smiles": "C(CCN=C(N)N)CCN=C(N)N", + "cid": 42788, + "name": "Compound_42788", + "mw": 186.26 + }, + { + "smiles": "CCOCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOCC.[Br-].[Br-]", + "cid": 42790, + "name": "Compound_42790", + "mw": 630.46 + }, + { + "smiles": "CC(=O)CCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCCC(=O)C.[Br-].[Br-]", + "cid": 42792, + "name": "Compound_42792", + "mw": 654.48 + }, + { + "smiles": "CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.[I-].[I-]", + "cid": 42794, + "name": "Compound_42794", + "mw": 522.3 + }, + { + "smiles": "C[NH+](C)CCC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", + "cid": 42795, + "name": "Compound_42795", + "mw": 253.73 + }, + { + "smiles": "CN(C)CCC1=NC(=NO1)C2=CC=CC=C2", + "cid": 42796, + "name": "Compound_42796", + "mw": 217.27 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N3C(=O)C=CC3=O", + "cid": 42797, + "name": "Compound_42797", + "mw": 249.27 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)NC(=O)N", + "cid": 42798, + "name": "Compound_42798", + "mw": 178.23 + }, + { + "smiles": "CC1CC2=C(O1)C=CC(=C2)C(=O)C", + "cid": 42799, + "name": "Compound_42799", + "mw": 176.21 + }, + { + "smiles": "CCC1CN(C2C(C1C3=C(C2=O)C=CC(=C3)O)C)CC4CC4", + "cid": 42800, + "name": "Compound_42800", + "mw": 299.41 + }, + { + "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C", + "cid": 42801, + "name": "Compound_42801", + "mw": 399.56 + }, + { + "smiles": "CCCC(C)CCC(=O)C", + "cid": 42802, + "name": "Compound_42802", + "mw": 142.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)N", + "cid": 42803, + "name": "Compound_42803", + "mw": 285.35 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 42804, + "name": "Compound_42804", + "mw": 327.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC(=C4)N", + "cid": 42805, + "name": "Compound_42805", + "mw": 285.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C(=O)N", + "cid": 42806, + "name": "Compound_42806", + "mw": 313.36 + }, + { + "smiles": "CC(C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", + "cid": 42807, + "name": "Compound_42807", + "mw": 321.74 + }, + { + "smiles": "C(C=C=C(Cl)Cl)Cl", + "cid": 42808, + "name": "Compound_42808", + "mw": 157.43 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)[N+](=O)[O-]", + "cid": 42809, + "name": "Compound_42809", + "mw": 257.25 + }, + { + "smiles": "C1CCC(CC1)NCC(=O)O", + "cid": 42810, + "name": "Compound_42810", + "mw": 157.21 + }, + { + "smiles": "CCC(C)NCC(=O)O", + "cid": 42811, + "name": "Compound_42811", + "mw": 131.18 + }, + { + "smiles": "COC(=O)SC1=NC2=CC=CC=C2N=C1SC(=O)OC", + "cid": 42812, + "name": "Compound_42812", + "mw": 310.36 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NC(C)C)Br", + "cid": 42813, + "name": "Compound_42813", + "mw": 272.14 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NC2CC2)Br", + "cid": 42814, + "name": "Compound_42814", + "mw": 270.13 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NC2=CC=CC(=C2)C(F)(F)F)Br", + "cid": 42815, + "name": "Compound_42815", + "mw": 374.16 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)NC(C(Cl)(Cl)Cl)O)Br", + "cid": 42816, + "name": "Compound_42816", + "mw": 377.45 + }, + { + "smiles": "CC1=CC(=CC(=C1OC)C(=O)N)Br", + "cid": 42817, + "name": "Compound_42817", + "mw": 244.09 + }, + { + "smiles": "CC1=CC(=CC(=C1OCC2CO2)C(=O)N)Br", + "cid": 42818, + "name": "Compound_42818", + "mw": 286.12 + }, + { + "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)O", + "cid": 42819, + "name": "Compound_42819", + "mw": 213.66 + }, + { + "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)OC", + "cid": 42820, + "name": "Compound_42820", + "mw": 227.69 + }, + { + "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Br)C)OC", + "cid": 42821, + "name": "Compound_42821", + "mw": 272.14 + }, + { + "smiles": "CCC(=O)OC1C2CCC(C1C3=CC=CC=C3)CN2C", + "cid": 42822, + "name": "Compound_42822", + "mw": 273.38 + }, + { + "smiles": "CCNC(=O)C1=C(C(=CC(=C1)Cl)C)OCC=C", + "cid": 42823, + "name": "Compound_42823", + "mw": 253.73 + }, + { + "smiles": "C[NH+]1CC[NH+](CC1)C2CC3=C(C=CC(=C3)[NH3+])SC4=CC=CC=C24.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]", + "cid": 42824, + "name": "Compound_42824", + "mw": 613.8 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)N)SC4=CC=CC=C24", + "cid": 42825, + "name": "Compound_42825", + "mw": 325.48 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)C", + "cid": 42827, + "name": "Compound_42827", + "mw": 352.5 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2N)C#N", + "cid": 42828, + "name": "Compound_42828", + "mw": 168.2 + }, + { + "smiles": "CN(CC(=O)O)NC(=O)C[C@H](CCCN)N.CN(CC(=O)O)NC(=O)C[C@H](CCCN)N.O", + "cid": 42830, + "name": "Compound_42830", + "mw": 482.58 + }, + { + "smiles": "CN(CC(=O)O)NC(=O)C[C@H](CCCN)N", + "cid": 42831, + "name": "Compound_42831", + "mw": 232.28 + }, + { + "smiles": "C[NH+](C)C1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 42832, + "name": "Compound_42832", + "mw": 331.84 + }, + { + "smiles": "CN(C)C1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3", + "cid": 42833, + "name": "Compound_42833", + "mw": 295.38 + }, + { + "smiles": "CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C", + "cid": 42835, + "name": "Compound_42835", + "mw": 521.56 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 42836, + "name": "Compound_42836", + "mw": 356.42 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl", + "cid": 42837, + "name": "Compound_42837", + "mw": 390.86 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=C(C=C3Cl)Cl", + "cid": 42838, + "name": "Compound_42838", + "mw": 271.53 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl", + "cid": 42839, + "name": "Compound_42839", + "mw": 340.42 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", + "cid": 42840, + "name": "Compound_42840", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C=C23)Cl)Cl", + "cid": 42841, + "name": "Compound_42841", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=CC(=C(C=C3O2)Cl)Cl", + "cid": 42842, + "name": "Compound_42842", + "mw": 271.53 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 42843, + "name": "Compound_42843", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C=C32)Cl)Cl)Cl)Cl", + "cid": 42844, + "name": "Compound_42844", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=CC(=C3)Cl", + "cid": 42846, + "name": "Compound_42846", + "mw": 237.09 + }, + { + "smiles": "CCCN(CCO)CCO.CCCN(CCO)CCO.[Cl-].[Cl-].[Co+2]", + "cid": 42847, + "name": "Compound_42847", + "mw": 424.27 + }, + { + "smiles": "CCCN(CCO)CCO", + "cid": 42848, + "name": "Compound_42848", + "mw": 147.22 + }, + { + "smiles": "CCCN(CCO)CCO.CCCN(CCO)CCO.[Co+2].[Br-].[Br-]", + "cid": 42849, + "name": "Compound_42849", + "mw": 513.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl", + "cid": 42850, + "name": "Compound_42850", + "mw": 281.74 + }, + { + "smiles": "CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C", + "cid": 42851, + "name": "Compound_42851", + "mw": 277.41 + }, + { + "smiles": "CCCCCCCCC[N+](C)(C)C.[Cl-]", + "cid": 42852, + "name": "Compound_42852", + "mw": 221.82 + }, + { + "smiles": "C1CNC(=C[N+](=O)[O-])SC1", + "cid": 42853, + "name": "Compound_42853", + "mw": 160.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)SC2=CC=CC=C2C(=O)O)C", + "cid": 42854, + "name": "Compound_42854", + "mw": 258.34 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)C2=CC=CC(=C2)C(F)(F)F", + "cid": 42855, + "name": "Compound_42855", + "mw": 314.28 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C(=O)O", + "cid": 42856, + "name": "Compound_42856", + "mw": 262.29 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F", + "cid": 42857, + "name": "Compound_42857", + "mw": 330.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)S(=O)(=O)C2=CC=CC=C2C(=O)O)C", + "cid": 42858, + "name": "Compound_42858", + "mw": 290.34 + }, + { + "smiles": "C1=CN2C=CN3C(=CN=C3C2=N1)Br", + "cid": 42859, + "name": "Compound_42859", + "mw": 237.06 + }, + { + "smiles": "C1=CN2C(=CN=C2C3=NC=C(N31)Br)Br", + "cid": 42860, + "name": "Compound_42860", + "mw": 315.96 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3", + "cid": 42861, + "name": "Compound_42861", + "mw": 343.51 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3.[Cl-]", + "cid": 42862, + "name": "Compound_42862", + "mw": 351.92 + }, + { + "smiles": "CN(C)CCOC(=O)C1(CC1)C2=CC=C(C=C2)C3CCCCC3", + "cid": 42863, + "name": "Compound_42863", + "mw": 315.46 + }, + { + "smiles": "CC(C)CC1=C(C=C(C=C1)CC(=O)O)Cl", + "cid": 42864, + "name": "Compound_42864", + "mw": 226.7 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N(CC(C)O)CC(C)O", + "cid": 42865, + "name": "Compound_42865", + "mw": 281.35 + }, + { + "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])O.CC1=C(C=CC(=C1)O)[N+](=O)[O-]", + "cid": 42866, + "name": "Compound_42866", + "mw": 306.27 + }, + { + "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)F)C7=CC=C(C=C7)F", + "cid": 42867, + "name": "Compound_42867", + "mw": 577.72 + }, + { + "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=CC=C6Cl)C7=CC=CC=C7Cl", + "cid": 42868, + "name": "Compound_42868", + "mw": 610.63 + }, + { + "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC(=CC=C6)Cl)C7=CC(=CC=C7)Cl", + "cid": 42869, + "name": "Compound_42869", + "mw": 610.63 + }, + { + "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl", + "cid": 42870, + "name": "Compound_42870", + "mw": 610.63 + }, + { + "smiles": "CC1=CC2=C(C(=C(N2C=C1)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5)CN6CCN(CC6)C7=CC=CC=C7", + "cid": 42871, + "name": "Compound_42871", + "mw": 555.77 + }, + { + "smiles": "C1CN(CCN1CC2=C3C=CC=CN3C(=C2C4=CC=CC=C4)CN5CCN(CC5)C6=CC=CC=C6)C7=CC=CC=C7", + "cid": 42872, + "name": "Compound_42872", + "mw": 541.74 + }, + { + "smiles": "CC1=C2C=CC=CN2C(=C1C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=C5", + "cid": 42873, + "name": "Compound_42873", + "mw": 381.52 + }, + { + "smiles": "CC(C1=C2C(=CC=C1)N=C(O2)C3=CC=C(C=C3)Cl)C(=O)O", + "cid": 42874, + "name": "Compound_42874", + "mw": 301.73 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42875, + "name": "Compound_42875", + "mw": 470.62 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42876, + "name": "Compound_42876", + "mw": 414.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 42877, + "name": "Compound_42877", + "mw": 428.54 + }, + { + "smiles": "CC1=C(C(=C2N1C=CC=C2)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 42878, + "name": "Compound_42878", + "mw": 381.52 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]6[C@H](O6)[C@@H]([C@H]5O)O)C=C2", + "cid": 42879, + "name": "Compound_42879", + "mw": 302.33 + }, + { + "smiles": "CC(=C)CN(CCO)CCO.CC(=C)CN(CCO)CCO.[Co+2].[Br-].[Br-]", + "cid": 42880, + "name": "Compound_42880", + "mw": 537.2 + }, + { + "smiles": "CC(=C)CN(CCO)CCO", + "cid": 42881, + "name": "Compound_42881", + "mw": 159.23 + }, + { + "smiles": "CC(=C)CN(CCO)CCO.CC(=C)CN(CCO)CCO.[Cl-].[Cl-].[Co+2]", + "cid": 42882, + "name": "Compound_42882", + "mw": 448.3 + }, + { + "smiles": "CC(C)[NH+]1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3.[Cl-]", + "cid": 42883, + "name": "Compound_42883", + "mw": 407.39 + }, + { + "smiles": "CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3", + "cid": 42884, + "name": "Compound_42884", + "mw": 370.92 + }, + { + "smiles": "CCCC(=O)C=CCl", + "cid": 42885, + "name": "Compound_42885", + "mw": 132.59 + }, + { + "smiles": "CCC1=CC=C(C=C1)C(=O)C=CCl", + "cid": 42886, + "name": "Compound_42886", + "mw": 194.66 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=CCl", + "cid": 42887, + "name": "Compound_42887", + "mw": 242.7 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)C=CCl)C", + "cid": 42888, + "name": "Compound_42888", + "mw": 194.66 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C(=O)C=CCl", + "cid": 42889, + "name": "Compound_42889", + "mw": 194.66 + }, + { + "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O", + "cid": 42890, + "name": "Compound_42890", + "mw": 497.5 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)(C)C", + "cid": 42891, + "name": "Compound_42891", + "mw": 354.62 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH+](C)C.[Cl-]", + "cid": 42893, + "name": "Compound_42893", + "mw": 320.91 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCN(C)C", + "cid": 42894, + "name": "Compound_42894", + "mw": 284.45 + }, + { + "smiles": "CCC1(CCCC2=C1N(C3=CC=CC=C23)CC)CC[NH+](C)C.[Br-]", + "cid": 42895, + "name": "Compound_42895", + "mw": 379.39 + }, + { + "smiles": "CCC1(CCCC2=C1N(C3=CC=CC=C23)CC)CCN(C)C", + "cid": 42896, + "name": "Compound_42896", + "mw": 298.47 + }, + { + "smiles": "CC1(CCCC2=C1N(C3=CC=CC=C23)C)CC[NH+](C)C.[Cl-]", + "cid": 42897, + "name": "Compound_42897", + "mw": 306.88 + }, + { + "smiles": "CC1(CCCC2=C1N(C3=CC=CC=C23)C)CCN(C)C", + "cid": 42898, + "name": "Compound_42898", + "mw": 270.42 + }, + { + "smiles": "CCCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH+](C)C.[Cl-]", + "cid": 42899, + "name": "Compound_42899", + "mw": 334.93 + }, + { + "smiles": "CCCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCN(C)C", + "cid": 42900, + "name": "Compound_42900", + "mw": 298.47 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CC[NH2+]C.[Cl-]", + "cid": 42901, + "name": "Compound_42901", + "mw": 306.88 + }, + { + "smiles": "CCN1C2=CC=CC=C2C3=C1C(CCC3)(C)CCNC", + "cid": 42902, + "name": "Compound_42902", + "mw": 270.42 + }, + { + "smiles": "CN1C2=CC=CC=C2C3=C1C(CCC3)CC[NH+](C)C.[Cl-]", + "cid": 42903, + "name": "Compound_42903", + "mw": 292.85 + }, + { + "smiles": "CN1C2=CC=CC=C2C3=C1C(CCC3)CCN(C)C", + "cid": 42904, + "name": "Compound_42904", + "mw": 256.39 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CN(C)C", + "cid": 42905, + "name": "Compound_42905", + "mw": 288.35 + }, + { + "smiles": "CC(=C(C(=O)O)OC)C", + "cid": 42916, + "name": "Compound_42916", + "mw": 130.14 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(CC(=O)NN)C2=CC=CC=C2)OC", + "cid": 42917, + "name": "Compound_42917", + "mw": 300.36 + }, + { + "smiles": "CCC1C=CC=CC2=C1C3=C(N2)CCCC3(C)CC[NH+](C)C.[Cl-]", + "cid": 42918, + "name": "Compound_42918", + "mw": 334.93 + }, + { + "smiles": "CCC1C=CC=CC2=C1C3=C(N2)CCCC3(C)CCN(C)C", + "cid": 42919, + "name": "Compound_42919", + "mw": 298.47 + }, + { + "smiles": "CCCSP(=O)(OCC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl", + "cid": 42921, + "name": "Compound_42921", + "mw": 402.91 + }, + { + "smiles": "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O", + "cid": 42922, + "name": "Compound_42922", + "mw": 1464.1 + }, + { + "smiles": "CC1=NN(C(=O)C1)CCOC2=CC3=CC=CC=C3C=C2", + "cid": 42923, + "name": "Compound_42923", + "mw": 268.32 + }, + { + "smiles": "CC(=O)OCC(CSC(=O)C)SC(=O)C", + "cid": 42924, + "name": "Compound_42924", + "mw": 250.34 + }, + { + "smiles": "CC1=C2C=C(C3=CC=CC=C3C2=C(C4=CC=CC=C14)C)O", + "cid": 42925, + "name": "Compound_42925", + "mw": 272.35 + }, + { + "smiles": "CC1=CC(=CC=C1)NN=C(C#N)C(=O)OC", + "cid": 42926, + "name": "Compound_42926", + "mw": 217.23 + }, + { + "smiles": "CC1=CC=C(C=C1)NN=C(C#N)C(=O)OC", + "cid": 42927, + "name": "Compound_42927", + "mw": 217.23 + }, + { + "smiles": "COC(=O)C(=NNC1=CC=C(C=C1)Cl)C#N", + "cid": 42928, + "name": "Compound_42928", + "mw": 237.65 + }, + { + "smiles": "CCCCOC(=O)C(=NNC1=CC=C(C=C1)[N+](=O)[O-])C#N", + "cid": 42938, + "name": "Compound_42938", + "mw": 290.28 + }, + { + "smiles": "CC1=CC=C(C=C1)OC(=O)C(C2=CSC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", + "cid": 42947, + "name": "Compound_42947", + "mw": 474.56 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br", + "cid": 42948, + "name": "Compound_42948", + "mw": 627.59 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)CCC(=O)O", + "cid": 42949, + "name": "Compound_42949", + "mw": 192.26 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N[Si](C)(C)C", + "cid": 42950, + "name": "Compound_42950", + "mw": 237.37 + }, + { + "smiles": "CN1CCC=C(C1)C(=O)OCC=C", + "cid": 42951, + "name": "Compound_42951", + "mw": 181.23 + }, + { + "smiles": "CCCCCCC(Br)Br", + "cid": 42952, + "name": "Compound_42952", + "mw": 258.0 + }, + { + "smiles": "C(C(COCC(CO)O)O)O", + "cid": 42953, + "name": "Compound_42953", + "mw": 166.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3Cl)Cl", + "cid": 42954, + "name": "Compound_42954", + "mw": 247.12 + }, + { + "smiles": "CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O", + "cid": 42955, + "name": "Compound_42955", + "mw": 382.54 + }, + { + "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC", + "cid": 42956, + "name": "Compound_42956", + "mw": 368.65 + }, + { + "smiles": "CC1=C(C(=CN1)[NH3+])C(=O)C.[Cl-]", + "cid": 42957, + "name": "Compound_42957", + "mw": 174.63 + }, + { + "smiles": "CC1=C(C(=CN1)N)C(=O)C", + "cid": 42958, + "name": "Compound_42958", + "mw": 138.17 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)[NH3+])C(=O)C.[Cl-]", + "cid": 42959, + "name": "Compound_42959", + "mw": 250.73 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)N)C(=O)C", + "cid": 42960, + "name": "Compound_42960", + "mw": 214.27 + }, + { + "smiles": "C[N+](C)(C)C.C(=O)[O-]", + "cid": 42961, + "name": "Compound_42961", + "mw": 119.16 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C=NC2=CC=CC=C2", + "cid": 42962, + "name": "Compound_42962", + "mw": 224.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)O)CC(=O)O", + "cid": 42963, + "name": "Compound_42963", + "mw": 294.31 + }, + { + "smiles": "CN1C=NC(=C1[N+](=O)[O-])Br", + "cid": 42964, + "name": "Compound_42964", + "mw": 206.0 + }, + { + "smiles": "CNCC12CC3CC(C1)CC(C3)C2Cl.Cl", + "cid": 42965, + "name": "Compound_42965", + "mw": 250.21 + }, + { + "smiles": "CNCC12CC3CC(C1)CC(C3)C2Cl", + "cid": 42966, + "name": "Compound_42966", + "mw": 213.75 + }, + { + "smiles": "CCN(C)C12CC3CC(C1)CC(C3)C2Br", + "cid": 42968, + "name": "Compound_42968", + "mw": 272.23 + }, + { + "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br.Br.Br", + "cid": 42969, + "name": "Compound_42969", + "mw": 489.13 + }, + { + "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br", + "cid": 42970, + "name": "Compound_42970", + "mw": 327.31 + }, + { + "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3O.Cl.Cl", + "cid": 42971, + "name": "Compound_42971", + "mw": 337.33 + }, + { + "smiles": "CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3O", + "cid": 42972, + "name": "Compound_42972", + "mw": 264.41 + }, + { + "smiles": "CNCC12CC3CC(C1)CC(C3)C2Br.Cl", + "cid": 42973, + "name": "Compound_42973", + "mw": 294.66 + }, + { + "smiles": "CNCC12CC3CC(C1)CC(C3)C2Br", + "cid": 42974, + "name": "Compound_42974", + "mw": 258.2 + }, + { + "smiles": "CC(C)[NH2+]CC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl.[Cl-]", + "cid": 42975, + "name": "Compound_42975", + "mw": 472.8 + }, + { + "smiles": "CC(C)NCC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl", + "cid": 42976, + "name": "Compound_42976", + "mw": 436.34 + }, + { + "smiles": "CC(=CCC(=O)C1=COC=C1)C", + "cid": 42978, + "name": "Compound_42978", + "mw": 164.2 + }, + { + "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=CC=C3", + "cid": 42979, + "name": "Compound_42979", + "mw": 347.35 + }, + { + "smiles": "CCC1(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)C", + "cid": 42980, + "name": "Compound_42980", + "mw": 245.28 + }, + { + "smiles": "CCCCCCCCCCCCN1CCCCCC1=O", + "cid": 42981, + "name": "Compound_42981", + "mw": 281.48 + }, + { + "smiles": "CCN(CC)CCO[Si](C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", + "cid": 42982, + "name": "Compound_42982", + "mw": 347.96 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)CBr", + "cid": 42983, + "name": "Compound_42983", + "mw": 335.24 + }, + { + "smiles": "CCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 42984, + "name": "Compound_42984", + "mw": 467.61 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 42985, + "name": "Compound_42985", + "mw": 495.66 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O", + "cid": 42986, + "name": "Compound_42986", + "mw": 523.72 + }, + { + "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC(=CC=C3)C(F)(F)F)C.Cl", + "cid": 42987, + "name": "Compound_42987", + "mw": 429.91 + }, + { + "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC(=CC=C3)C(F)(F)F)C", + "cid": 42988, + "name": "Compound_42988", + "mw": 393.45 + }, + { + "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(F)(F)F)C.Cl", + "cid": 42989, + "name": "Compound_42989", + "mw": 429.91 + }, + { + "smiles": "CC1(CC(C2=C(O1)C=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(F)(F)F)C", + "cid": 42990, + "name": "Compound_42990", + "mw": 393.45 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=CN(C)SN(C)C=NC2=C(C=C(C=C2)C)C)C", + "cid": 42991, + "name": "Compound_42991", + "mw": 354.52 + }, + { + "smiles": "COC1=CC=CC(=C1OC)CC2=[NH+]C=CC3=CC(=C(C=C32)OC)OC.[Cl-]", + "cid": 42992, + "name": "Compound_42992", + "mw": 375.85 + }, + { + "smiles": "COC1=CC=CC(=C1OC)CC2=NC=CC3=CC(=C(C=C32)OC)OC", + "cid": 42993, + "name": "Compound_42993", + "mw": 339.39 + }, + { + "smiles": "CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O", + "cid": 42994, + "name": "Compound_42994", + "mw": 478.45 + }, + { + "smiles": "C1=CC=C(C=C1)[NH2+]C(=NC2=CC=CC=C2)NC3=CC=CC=C3.[Cl-]", + "cid": 42995, + "name": "Compound_42995", + "mw": 323.83 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O", + "cid": 42996, + "name": "Compound_42996", + "mw": 518.69 + }, + { + "smiles": "CNC1=C(C(=O)OC2=CC=CC=C21)N", + "cid": 42997, + "name": "Compound_42997", + "mw": 190.2 + }, + { + "smiles": "CCCCNC1=C(C(=O)OC2=CC=CC=C21)N", + "cid": 42998, + "name": "Compound_42998", + "mw": 232.28 + }, + { + "smiles": "C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 42999, + "name": "Compound_42999", + "mw": 266.3 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 43000, + "name": "Compound_43000", + "mw": 252.27 + }, + { + "smiles": "C1CCN(C1)C2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 43001, + "name": "Compound_43001", + "mw": 230.27 + }, + { + "smiles": "C1COCCN1C2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 43002, + "name": "Compound_43002", + "mw": 246.27 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 43003, + "name": "Compound_43003", + "mw": 259.31 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 43004, + "name": "Compound_43004", + "mw": 360.88 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N=CN2CCN", + "cid": 43006, + "name": "Compound_43006", + "mw": 206.2 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N(C=N2)CCN", + "cid": 43007, + "name": "Compound_43007", + "mw": 206.2 + }, + { + "smiles": "COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C", + "cid": 43008, + "name": "Compound_43008", + "mw": 315.38 + }, + { + "smiles": "CC1(C(=NOC(=O)NC)SCCS1)C", + "cid": 43009, + "name": "Compound_43009", + "mw": 234.35 + }, + { + "smiles": "CNC(=O)ON=C1CS(=O)CCS1", + "cid": 43010, + "name": "Compound_43010", + "mw": 222.29 + }, + { + "smiles": "CC1(C(=NOC(=O)NC)SCS1)C", + "cid": 43011, + "name": "Compound_43011", + "mw": 220.32 + }, + { + "smiles": "CNC(=O)ON=C1CSCS1", + "cid": 43012, + "name": "Compound_43012", + "mw": 192.26 + }, + { + "smiles": "CC1C(=NOC(=O)NC)SCS1", + "cid": 43013, + "name": "Compound_43013", + "mw": 206.29 + }, + { + "smiles": "CC1(SCC(=NOC(=O)NC)S1)C", + "cid": 43014, + "name": "Compound_43014", + "mw": 220.32 + }, + { + "smiles": "C1CSC(=NOC(=O)N)CS1", + "cid": 43015, + "name": "Compound_43015", + "mw": 192.26 + }, + { + "smiles": "CC1C(=NOC(=O)NC)SCCS1", + "cid": 43016, + "name": "Compound_43016", + "mw": 220.32 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+](C)C)OC1=O.[Cl-]", + "cid": 43018, + "name": "Compound_43018", + "mw": 284.74 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN(C)C)OC1=O", + "cid": 43019, + "name": "Compound_43019", + "mw": 248.28 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+]3CCCCC3)OC1=O.[Cl-]", + "cid": 43020, + "name": "Compound_43020", + "mw": 324.81 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN3CCCCC3)OC1=O", + "cid": 43021, + "name": "Compound_43021", + "mw": 288.35 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CC[NH+]3CCOCC3)OC1=O.[Cl-]", + "cid": 43022, + "name": "Compound_43022", + "mw": 326.78 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CCN3CCOCC3)OC1=O", + "cid": 43023, + "name": "Compound_43023", + "mw": 290.32 + }, + { + "smiles": "CN1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)N(C(=O)O3)C.Cl.Cl", + "cid": 43024, + "name": "Compound_43024", + "mw": 376.28 + }, + { + "smiles": "CN1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)N(C(=O)O3)C", + "cid": 43025, + "name": "Compound_43025", + "mw": 303.36 + }, + { + "smiles": "CC(C1=CC=C(C=C1)N)C(=O)O", + "cid": 43026, + "name": "Compound_43026", + "mw": 165.19 + }, + { + "smiles": "CCOC(=O)N1C2CCC1CN(C2)C", + "cid": 43027, + "name": "Compound_43027", + "mw": 198.27 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=C(C=C3Br)OC)OC)OC.[Cl-]", + "cid": 43028, + "name": "Compound_43028", + "mw": 456.76 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3Br)OC)OC)OC", + "cid": 43029, + "name": "Compound_43029", + "mw": 420.3 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", + "cid": 43030, + "name": "Compound_43030", + "mw": 960.96 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O", + "cid": 43031, + "name": "Compound_43031", + "mw": 917.0 + }, + { + "smiles": "CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.Cl", + "cid": 43032, + "name": "Compound_43032", + "mw": 362.23 + }, + { + "smiles": "CCCC(=O)C1=CC=C(C=C1)N(CCO)CCO", + "cid": 43033, + "name": "Compound_43033", + "mw": 251.33 + }, + { + "smiles": "C[NH+](C)CCCN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C(C3)OC(=O)C4=CNC5=CC=CC=C54.[Cl-]", + "cid": 43034, + "name": "Compound_43034", + "mw": 445.95 + }, + { + "smiles": "CN(C)CCCN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C(C3)OC(=O)C4=CNC5=CC=CC=C54", + "cid": 43035, + "name": "Compound_43035", + "mw": 409.49 + }, + { + "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC2=CC=CC=C2", + "cid": 43036, + "name": "Compound_43036", + "mw": 281.4 + }, + { + "smiles": "CC1C(=CC2=C(O1)C=C(C=C2)OC)C#N", + "cid": 43037, + "name": "Compound_43037", + "mw": 201.22 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4", + "cid": 43038, + "name": "Compound_43038", + "mw": 327.29 + }, + { + "smiles": "CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC", + "cid": 43040, + "name": "Compound_43040", + "mw": 323.43 + }, + { + "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C1C2CC3CC(C2)CC1C3)C4C5CC6CC(C5)CC4C6.[I-].[I-]", + "cid": 43041, + "name": "Compound_43041", + "mw": 784.6 + }, + { + "smiles": "C1CSSC1CCCCC(=O)NCCCC(=O)O", + "cid": 43043, + "name": "Compound_43043", + "mw": 291.44 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C", + "cid": 43044, + "name": "Compound_43044", + "mw": 252.31 + }, + { + "smiles": "C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CC(=O)C)C(C)C", + "cid": 43045, + "name": "Compound_43045", + "mw": 240.34 + }, + { + "smiles": "CCCCCCCC(=O)OC1=CC=C(C=C1)C", + "cid": 43046, + "name": "Compound_43046", + "mw": 234.34 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1)N)C(=O)NC2CCCCC2", + "cid": 43047, + "name": "Compound_43047", + "mw": 274.36 + }, + { + "smiles": "C1COC(O1)(COC2=CC=CC=C2)C=C[C@H]3C(CC(C3CC=CCCCC(=O)O)O)O", + "cid": 43049, + "name": "Compound_43049", + "mw": 432.51 + }, + { + "smiles": "CCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 43050, + "name": "Compound_43050", + "mw": 236.65 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)N", + "cid": 43051, + "name": "Compound_43051", + "mw": 179.22 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=CC(=C3)C", + "cid": 43052, + "name": "Compound_43052", + "mw": 250.3 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CC5=CC=CC=C54", + "cid": 43053, + "name": "Compound_43053", + "mw": 293.37 + }, + { + "smiles": "C(C[Se]CC(C(=O)O)N)[NH3+].[Cl-]", + "cid": 43055, + "name": "Compound_43055", + "mw": 247.58 + }, + { + "smiles": "C(C[Se]CC(C(=O)O)N)N", + "cid": 43056, + "name": "Compound_43056", + "mw": 211.12 + }, + { + "smiles": "CC(=O)NCN(C)N=O", + "cid": 43057, + "name": "Compound_43057", + "mw": 131.14 + }, + { + "smiles": "CC(=O)NCN(CC1=CC=CC=C1)N=O", + "cid": 43058, + "name": "Compound_43058", + "mw": 207.23 + }, + { + "smiles": "C1=CC=NC=C1.C1=CC(=C(C=C1OC(=O)CCC(=O)O)S(=O)(=O)O)O", + "cid": 43059, + "name": "Compound_43059", + "mw": 369.35 + }, + { + "smiles": "C1=CC(=C(C=C1OC(=O)CCC(=O)O)S(=O)(=O)O)O", + "cid": 43060, + "name": "Compound_43060", + "mw": 290.25 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", + "cid": 43061, + "name": "Compound_43061", + "mw": 544.6 + }, + { + "smiles": "CCC(CC)(C(C1=CC=CC=C1)O)C(=O)OCC", + "cid": 43063, + "name": "Compound_43063", + "mw": 250.34 + }, + { + "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl", + "cid": 43065, + "name": "Compound_43065", + "mw": 443.26 + }, + { + "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)O", + "cid": 43067, + "name": "Compound_43067", + "mw": 517.56 + }, + { + "smiles": "CCCCN(C)N=NC1=CC=C(C=C1)C(=O)N", + "cid": 43068, + "name": "Compound_43068", + "mw": 234.3 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C(=O)N", + "cid": 43069, + "name": "Compound_43069", + "mw": 268.32 + }, + { + "smiles": "CC(C)(C)N(C)N=NC1=CC=C(C=C1)C(=O)N", + "cid": 43070, + "name": "Compound_43070", + "mw": 234.3 + }, + { + "smiles": "CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[NH+]=C(N)N.CS(=O)(=O)[O-]", + "cid": 43071, + "name": "Compound_43071", + "mw": 494.53 + }, + { + "smiles": "C1COCCN1CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", + "cid": 43073, + "name": "Compound_43073", + "mw": 349.43 + }, + { + "smiles": "C1COCCN1CCCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", + "cid": 43075, + "name": "Compound_43075", + "mw": 363.46 + }, + { + "smiles": "C1CCN(C1)CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4", + "cid": 43077, + "name": "Compound_43077", + "mw": 333.44 + }, + { + "smiles": "CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3", + "cid": 43079, + "name": "Compound_43079", + "mw": 329.32 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=C3C=CC4=CC=CC=C4C3=C(C5=C2C6=CC=CC=C6C=C5)CC7=CC=CC=C7", + "cid": 43080, + "name": "Compound_43080", + "mw": 458.6 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[NH+]3CCCCCC3.[Cl-]", + "cid": 43081, + "name": "Compound_43081", + "mw": 394.39 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3", + "cid": 43082, + "name": "Compound_43082", + "mw": 357.93 + }, + { + "smiles": "CC1=CC(=NC=C1)N2CCN(CC2)CCNC(=O)C3=CC=C(C=C3)N", + "cid": 43083, + "name": "Compound_43083", + "mw": 339.44 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C", + "cid": 43085, + "name": "Compound_43085", + "mw": 539.59 + }, + { + "smiles": "C1C(C(C(C1Cl)Cl)Cl)Cl", 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"CC1CC2=CC=CC=C2N1C(=O)CN3CCCCC3", + "cid": 43095, + "name": "Compound_43095", + "mw": 258.36 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)N2CCC3=CC=CC=C32.[Cl-]", + "cid": 43096, + "name": "Compound_43096", + "mw": 280.8 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)N2C(CC3=CC=CC=C32)C.[Cl-]", + "cid": 43097, + "name": "Compound_43097", + "mw": 308.85 + }, + { + "smiles": "CC1CCCCN1CC(=O)N2C(CC3=CC=CC=C32)C", + "cid": 43098, + "name": "Compound_43098", + "mw": 272.39 + }, + { + "smiles": "CCC[NH+](CCC)CC(=O)N1CCC2=CC=CC=C21.[Cl-]", + "cid": 43099, + "name": "Compound_43099", + "mw": 296.84 + }, + { + "smiles": "CCCN(CCC)CC(=O)N1CCC2=CC=CC=C21", + "cid": 43100, + "name": "Compound_43100", + "mw": 260.38 + }, + { + "smiles": "CC(C)[NH+](CC(=O)N1CCC2=CC=CC=C21)C(C)C.[Cl-]", + "cid": 43101, + "name": "Compound_43101", + "mw": 296.84 + }, + { + "smiles": "CC(C)N(CC(=O)N1CCC2=CC=CC=C21)C(C)C", + "cid": 43102, + "name": "Compound_43102", + "mw": 260.38 + }, + { + "smiles": "CN1CCC(C(C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3", + "cid": 43103, + "name": "Compound_43103", + "mw": 311.43 + }, + { + "smiles": "CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C", + "cid": 43104, + "name": "Compound_43104", + "mw": 1188.61 + }, + { + "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)CC(=O)O)CC(=O)O)[NH3+].[Cl-]", + "cid": 43105, + "name": "Compound_43105", + "mw": 595.0 + }, + { + "smiles": "COC(=O)[C@H](CC1=CC(=C(C=C1)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)CC(=O)O)CC(=O)O)N", + "cid": 43106, + "name": "Compound_43106", + "mw": 558.54 + }, + { + "smiles": "CCOC(=O)C1=C(C2=CC=CC=C2C(=C1C(=O)OCC)O)O", + "cid": 43109, + "name": "Compound_43109", + "mw": 304.3 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)C23C(O2)OCO3", + "cid": 43110, + "name": "Compound_43110", + "mw": 236.22 + }, + { + "smiles": 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"name": "Compound_43161", + "mw": 423.62 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)OCCNC)S(=O)(=O)O", + "cid": 43162, + "name": "Compound_43162", + "mw": 337.48 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)OCCN(C)C)S(=O)(=O)O", + "cid": 43163, + "name": "Compound_43163", + "mw": 351.51 + }, + { + "smiles": "CCCCCCCCCCCCCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)[O-]", + "cid": 43164, + "name": "Compound_43164", + "mw": 421.64 + }, + { + "smiles": "CCN(CC)CC1CC2(CC(OC2=O)CN(CC)CC)C(=O)O1", + "cid": 43166, + "name": "Compound_43166", + "mw": 326.44 + }, + { + "smiles": "C1CCN(CC1)CC2CC3(CC(OC3=O)CN4CCCCC4)C(=O)O2", + "cid": 43167, + "name": "Compound_43167", + "mw": 350.46 + }, + { + "smiles": "C1COCCN1CC2CC3(CC(OC3=O)CN4CCOCC4)C(=O)O2", + "cid": 43168, + "name": "Compound_43168", + "mw": 354.4 + }, + { + "smiles": "C1CN(CCN1CCN2CCN(CC2)CCCl)CCCl.Cl.Cl.Cl.Cl", + "cid": 43169, + "name": "Compound_43169", + "mw": 469.16 + }, + { + "smiles": "C1CN(CCN1CCN2CCN(CC2)CCCl)CCCl", + "cid": 43170, + "name": 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"CCCCCCCCOC(=O)OC1=CC=C(C=C1)I", + "cid": 43192, + "name": "Compound_43192", + "mw": 376.23 + }, + { + "smiles": "CCOC(=O)OCC1=CC=C(C=C1)I", + "cid": 43193, + "name": "Compound_43193", + "mw": 306.1 + }, + { + "smiles": "CC(C)COC(=O)OCC1=CC=C(C=C1)I", + "cid": 43194, + "name": "Compound_43194", + "mw": 334.15 + }, + { + "smiles": "COCCOC(=O)OCC1=CC=C(C=C1)I", + "cid": 43195, + "name": "Compound_43195", + "mw": 336.12 + }, + { + "smiles": "CCCCCOC(=O)OCC1=CC=C(C=C1)I", + "cid": 43196, + "name": "Compound_43196", + "mw": 348.18 + }, + { + "smiles": "CCCCCCOC(=O)OCC1=CC=C(C=C1)I", + "cid": 43197, + "name": "Compound_43197", + "mw": 362.21 + }, + { + "smiles": "CCCC(CC)OC(=O)OCC1=CC=C(C=C1)I", + "cid": 43198, + "name": "Compound_43198", + "mw": 362.21 + }, + { + "smiles": "CC(C)CC(C)OC(=O)OCC1=CC=C(C=C1)I", + "cid": 43199, + "name": "Compound_43199", + "mw": 362.21 + }, + { + "smiles": "CCCCC(CC)COC(=O)OCC1=CC=C(C=C1)I", + "cid": 43200, + "name": "Compound_43200", + "mw": 390.26 + }, + { + "smiles": "CCOC(=O)CC(C)OC(=O)OCC1=CC=C(C=C1)I", + "cid": 43201, + "name": "Compound_43201", + "mw": 392.19 + }, + { + "smiles": "CCOC(=O)OCCC1=CC=C(C=C1)I", + "cid": 43202, + "name": "Compound_43202", + "mw": 320.13 + }, + { + "smiles": "CCCCCCOC(=O)OCCC1=CC=C(C=C1)I", + "cid": 43203, + "name": "Compound_43203", + "mw": 376.23 + }, + { + "smiles": "CCOC(=O)OCCCC1=CC=C(C=C1)I", + "cid": 43204, + "name": "Compound_43204", + "mw": 334.15 + }, + { + "smiles": "CCCCCCOC(=O)OCCCC1=CC=C(C=C1)I", + "cid": 43205, + "name": "Compound_43205", + "mw": 390.26 + }, + { + "smiles": "CC(CCO)C1=CC=C(C=C1)I", + "cid": 43206, + "name": "Compound_43206", + "mw": 276.12 + }, + { + "smiles": "CCOC(=O)OCCC(C)C1=CC=C(C=C1)I", + "cid": 43207, + "name": "Compound_43207", + "mw": 348.18 + }, + { + "smiles": "CC(C)OC(=O)OCCC(C)C1=CC=C(C=C1)I", + "cid": 43208, + "name": "Compound_43208", + "mw": 362.21 + }, + { + "smiles": "CCCCCCOC(=O)OCCC(C)C1=CC=C(C=C1)I", + "cid": 43209, + "name": "Compound_43209", + "mw": 404.29 + }, + { + "smiles": "CCC(CC1=CC=C(C=C1)I)COC(=O)OCC", + "cid": 43210, + "name": "Compound_43210", + "mw": 362.21 + }, + { + "smiles": "CCCCOC(=O)OCC(CC)CC1=CC=C(C=C1)I", + "cid": 43211, + "name": "Compound_43211", + "mw": 390.26 + }, + { + "smiles": "CCCCCCOC(=O)OCC1=CC(=CC(=C1)I)I", + "cid": 43212, + "name": "Compound_43212", + "mw": 488.1 + }, + { + "smiles": "CC1CC(C(C1O)O)C2=NC(=CS2)C(=O)N", + "cid": 43213, + "name": "Compound_43213", + "mw": 242.3 + }, + { + "smiles": "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)Cl)CC1.CS(=O)(=O)O", + "cid": 43214, + "name": "Compound_43214", + "mw": 407.92 + }, + { + "smiles": "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)Cl)CC1", + "cid": 43215, + "name": "Compound_43215", + "mw": 311.81 + }, + { + "smiles": "CCCC1=CC=CC=C1OCC(CNC(C)C)O", + "cid": 43216, + "name": "Compound_43216", + "mw": 251.37 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=CC(=O)OC=C6", + "cid": 43217, + "name": "Compound_43217", + "mw": 754.92 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 43218, + "name": "Compound_43218", + "mw": 342.44 + }, + { + "smiles": "C1=CC(=C(C=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 43219, + "name": "Compound_43219", + "mw": 342.44 + }, + { + "smiles": "CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5([C@]4(C(CC3([C@@]2(O1)C(=O)C(OC)OC)C)O)F)C)F)C", + "cid": 43220, + "name": "Compound_43220", + "mw": 496.55 + }, + { + "smiles": "CC(C)C1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O", + "cid": 43221, + "name": "Compound_43221", + "mw": 270.28 + }, + { + "smiles": "CC(C)CCCC(C)C(=O)O", + "cid": 43222, + "name": "Compound_43222", + "mw": 158.24 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2C3CC[NH2+]CC3.[Cl-]", + "cid": 43223, + "name": "Compound_43223", + "mw": 266.77 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2C3CCNCC3", + "cid": 43224, + "name": "Compound_43224", + "mw": 230.31 + }, + { + "smiles": "CC1(SCCS1)CCC2(SCCS2)C", + "cid": 43225, + "name": "Compound_43225", + "mw": 266.52 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl", + "cid": 43226, + "name": "Compound_43226", + "mw": 331.2 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCCN2CCCCC2", + "cid": 43227, + "name": "Compound_43227", + "mw": 247.34 + }, + { + "smiles": "CCOC(=O)C(C#N)N=NC1=CC=C(C=C1)Cl", + "cid": 43228, + "name": "Compound_43228", + "mw": 251.67 + }, + { + "smiles": "COC(=O)C(C#N)N=NC1=CC=C(C=C1)Cl", + "cid": 43230, + "name": "Compound_43230", + "mw": 237.65 + }, + { + "smiles": "C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl", + "cid": 43231, + "name": "Compound_43231", + "mw": 380.66 + }, + { + "smiles": "C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", + "cid": 43233, + "name": "Compound_43233", + "mw": 300.14 + }, + { + "smiles": "CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", + "cid": 43234, + "name": "Compound_43234", + "mw": 342.23 + }, + { + "smiles": "CCCCCCCCCCCCCCCCNC(=O)C(CCCCN)N", + "cid": 43235, + "name": "Compound_43235", + "mw": 369.64 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)CO", + "cid": 43236, + "name": "Compound_43236", + "mw": 177.03 + }, + { + "smiles": "COC1=CC2=C3C4=C(C=CC(=C4)OC)C5=C(C3=C6C=C(C=CC6=C2C=C1)OC)C=C(C=C5)OC", + "cid": 43237, + "name": "Compound_43237", + "mw": 448.52 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 43238, + "name": "Compound_43238", + "mw": 326.44 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C(=C1)Cl)Cl)SC", + "cid": 43239, + "name": "Compound_43239", + "mw": 361.25 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O", + "cid": 43240, + "name": "Compound_43240", + "mw": 271.32 + }, + { + "smiles": "C(CCCC(=O)O)CCC(=O)CCl", + "cid": 43241, + "name": "Compound_43241", + "mw": 206.67 + }, + { + "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)O", + "cid": 43242, + "name": "Compound_43242", + "mw": 297.31 + }, + { + "smiles": "CC1=C(CC=CC1)C(C)C", + "cid": 43243, + "name": "Compound_43243", + "mw": 136.24 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)[C@@H]([C@H]5O)O)C=C2", + "cid": 43244, + "name": "Compound_43244", + "mw": 302.33 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)[C@H]([C@H]5O)O)C=C2", + "cid": 43245, + "name": "Compound_43245", + "mw": 302.33 + }, + { + "smiles": "CCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O", + "cid": 43246, + "name": "Compound_43246", + "mw": 254.28 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=CO2", + "cid": 43247, + "name": "Compound_43247", + "mw": 291.3 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].[Na+]", + "cid": 43248, + "name": "Compound_43248", + "mw": 355.26 + }, + { + "smiles": "CCC12CCC3C(C1C=C[C@]2(C#C)O)CCC4=CC(=O)CCC34", + "cid": 43249, + "name": "Compound_43249", + "mw": 310.44 + }, + { + "smiles": "CCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C", + "cid": 43250, + "name": "Compound_43250", + "mw": 426.77 + }, + { + "smiles": "CS(=O)(=O)NC(=O)CCCC=CC[C@@H]1[C@H]([C@@H](CC1=O)O)C=C[C@H](COC2=CC=CC=C2)O", + "cid": 43251, + "name": "Compound_43251", + "mw": 465.57 + }, + { + "smiles": "C([C@@H](C(=O)[O-])NC(=O)CP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]", + "cid": 43252, + "name": "Compound_43252", + "mw": 343.05 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)C)C(Cl)(Cl)Cl)C", + "cid": 43253, + "name": "Compound_43253", + "mw": 341.71 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C4=CC=CC5=C4C3=CC6=CC=CC=C56", + "cid": 43254, + "name": "Compound_43254", + "mw": 302.38 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=C(C=C3)Cl", + "cid": 43255, + "name": "Compound_43255", + "mw": 237.08 + }, + { + "smiles": "C(C(=O)O)N(C(=O)N)N=O", + "cid": 43256, + "name": "Compound_43256", + "mw": 147.09 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.[I-]", + "cid": 43257, + "name": "Compound_43257", + "mw": 364.23 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)C(C[NH3+])O.[Cl-]", + "cid": 43259, + "name": "Compound_43259", + "mw": 233.69 + }, + { + "smiles": "COC1=CC(=C(C=C1)OC)C(CN)O", + "cid": 43260, + "name": "Compound_43260", + "mw": 197.23 + }, + { + "smiles": "CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C.Cl", + "cid": 43261, + "name": "Compound_43261", + "mw": 341.83 + }, + { + "smiles": "CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C", + "cid": 43262, + "name": "Compound_43262", + "mw": 305.37 + }, + { + "smiles": "CCCC(C)OC(=O)CCC", + "cid": 43263, + "name": "Compound_43263", + "mw": 158.24 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C2=CC=C(C(=O)C=C2)OC)OC)OC", + "cid": 43264, + "name": "Compound_43264", + "mw": 302.33 + }, + { + "smiles": "CC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 43265, + "name": "Compound_43265", + "mw": 339.39 + }, + { + "smiles": "CC(CCN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 43266, + "name": "Compound_43266", + "mw": 353.42 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCOCC2", + "cid": 43267, + "name": "Compound_43267", + "mw": 339.39 + }, + { + "smiles": "CNC1=C(C=C(C=C1Cl)C(=O)NC2CC2)Cl", + "cid": 43268, + "name": "Compound_43268", + "mw": 259.14 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)N", + "cid": 43269, + "name": "Compound_43269", + "mw": 193.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6C(C5=CC=C4)O6", + "cid": 43270, + "name": "Compound_43270", + "mw": 268.31 + }, + { + "smiles": "CC#CC[N+](C)(C)C.[I-]", + "cid": 43271, + "name": "Compound_43271", + "mw": 239.1 + }, + { + "smiles": "CC(C)CCNC(=O)OCCCl", + "cid": 43273, + "name": "Compound_43273", + "mw": 193.67 + }, + { + "smiles": "CCCCNC(=O)OCCCl", + "cid": 43274, + "name": "Compound_43274", + "mw": 179.65 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCC[NH+](C)C)O.[Cl-]", + "cid": 43275, + "name": "Compound_43275", + "mw": 315.84 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCCN(C)C)O", + "cid": 43276, + "name": "Compound_43276", + "mw": 279.38 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)OCCCl)[N+](=O)[O-]", 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"CCN(CCCCOC(=O)C)CCC1=CNC2=C1C=C(C=C2)OC", + "cid": 43288, + "name": "Compound_43288", + "mw": 332.44 + }, + { + "smiles": "CC[NH+](CCCCO)CCC1=CNC2=C1C=C(C=C2)OC.[Cl-]", + "cid": 43289, + "name": "Compound_43289", + "mw": 326.87 + }, + { + "smiles": "CCN(CCCCO)CCC1=CNC2=C1C=C(C=C2)OC", + "cid": 43290, + "name": "Compound_43290", + "mw": 290.41 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43294, + "name": "Compound_43294", + "mw": 356.89 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43295, + "name": "Compound_43295", + "mw": 320.43 + }, + { + "smiles": "CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl", + "cid": 43296, + "name": "Compound_43296", + "mw": 500.54 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(N2)[N+](=O)[O-]", + "cid": 43297, + "name": "Compound_43297", + "mw": 162.15 + }, + { + "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)F", + "cid": 43298, + "name": "Compound_43298", + "mw": 233.29 + }, + { + "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)Cl", + "cid": 43299, + "name": "Compound_43299", + "mw": 249.74 + }, + { + "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)Br", + "cid": 43300, + "name": "Compound_43300", + "mw": 294.19 + }, + { + "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)F", + "cid": 43301, + "name": "Compound_43301", + "mw": 233.29 + }, + { + "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)Br", + "cid": 43303, + "name": "Compound_43303", + "mw": 294.19 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=C(C)C(=O)NCC=C)C", + "cid": 43304, + "name": "Compound_43304", + "mw": 229.32 + }, + { + "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC=C(C=C1)F", + "cid": 43306, + "name": "Compound_43306", + "mw": 231.27 + }, + { + "smiles": "CC(=C(C)C(=O)NCC#C)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 43309, + "name": "Compound_43309", + "mw": 303.36 + }, + { + "smiles": "CC(=C(C)C(=O)NC1CC1)C2=CC=C(C=C2)OC", + "cid": 43310, + "name": "Compound_43310", + "mw": 245.32 + }, + { + "smiles": "CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)OC", + "cid": 43311, + "name": "Compound_43311", + "mw": 245.32 + }, + { + "smiles": "C1CC(C1)C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3", + "cid": 43312, + "name": "Compound_43312", + "mw": 263.34 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(Cl)(Cl)Cl", + "cid": 43313, + "name": "Compound_43313", + "mw": 326.61 + }, + { + "smiles": "COCC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 43314, + "name": "Compound_43314", + "mw": 253.3 + }, + { + "smiles": "COC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 43315, + "name": "Compound_43315", + "mw": 239.27 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)OC4=CC=CC=C4", + "cid": 43316, + "name": "Compound_43316", + "mw": 301.34 + }, + { + "smiles": "C1CC1C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3", + "cid": 43317, + "name": "Compound_43317", + "mw": 249.31 + }, + { + "smiles": "C=CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 43318, + "name": "Compound_43318", + "mw": 235.29 + }, + { + "smiles": "CC(=C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 43319, + "name": "Compound_43319", + "mw": 249.31 + }, + { + "smiles": "CC=CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", + "cid": 43320, + "name": "Compound_43320", + "mw": 249.31 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5", + "cid": 43321, + "name": "Compound_43321", + "mw": 361.44 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43322, + "name": "Compound_43322", + "mw": 356.89 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43323, + "name": "Compound_43323", + "mw": 320.43 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43324, + "name": "Compound_43324", + "mw": 356.89 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43325, + "name": "Compound_43325", + "mw": 320.43 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43326, + "name": "Compound_43326", + "mw": 370.92 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43327, + "name": "Compound_43327", + "mw": 334.46 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43328, + "name": "Compound_43328", + "mw": 370.92 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43329, + "name": "Compound_43329", + "mw": 334.46 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43330, + "name": "Compound_43330", + "mw": 370.92 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43331, + "name": "Compound_43331", + "mw": 334.46 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43332, + "name": "Compound_43332", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43333, + "name": "Compound_43333", + "mw": 348.49 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43334, + "name": "Compound_43334", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43335, + "name": "Compound_43335", + "mw": 348.49 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43336, + "name": "Compound_43336", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2", + "cid": 43337, + "name": "Compound_43337", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43338, + "name": "Compound_43338", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43339, + "name": "Compound_43339", + "mw": 362.51 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43340, + "name": "Compound_43340", + "mw": 427.03 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43341, + "name": "Compound_43341", + "mw": 390.57 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 43342, + "name": "Compound_43342", + "mw": 413.0 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 43343, + "name": "Compound_43343", + "mw": 376.54 + }, + { + "smiles": "CC(C)(C)N=C(NC#N)NC1=CN=CC=C1", + "cid": 43344, + "name": "Compound_43344", + "mw": 217.28 + }, + { + "smiles": "CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1", + "cid": 43345, + "name": "Compound_43345", + "mw": 231.3 + }, + { + "smiles": "CCC(CC)N=C(NC#N)NC1=CN=CC=C1", + "cid": 43346, + "name": "Compound_43346", + "mw": 231.3 + }, + { + "smiles": "CC(C(C)(C)C)N=C(NC#N)NC1=CN=CC=C1", + "cid": 43347, + "name": "Compound_43347", + "mw": 245.33 + }, + { + "smiles": "CC(C)(C)N=C(NC#N)NC1=CC(=CN=C1)Br", + "cid": 43348, + "name": "Compound_43348", + "mw": 296.17 + }, + { + "smiles": "CC(C)(C)N=C(NC#N)NC1=CN=C(C=C1)OC", + "cid": 43349, + "name": "Compound_43349", + "mw": 247.3 + }, + { + "smiles": "CC(C)(C)N=C(NC#N)NC1=CC=CC=N1", + "cid": 43350, + "name": "Compound_43350", + "mw": 217.28 + }, + { + "smiles": "C1CCC(C1)N=C(NC#N)NC2=CN=CC=C2", + "cid": 43351, + "name": "Compound_43351", + "mw": 229.29 + }, + { + "smiles": "CC(=C)CN=C(NC#N)NC1=CN=CC=C1", + "cid": 43352, + "name": "Compound_43352", + "mw": 215.26 + }, + { + "smiles": "CCC(C)(C)N=C(NC#N)NC1=CC=NC=C1", + "cid": 43353, + "name": "Compound_43353", + "mw": 231.3 + }, + { + "smiles": "CCC(CC)N=C(NC#N)NC1=CC=NC=C1", + "cid": 43354, + "name": "Compound_43354", + "mw": 231.3 + }, + { + "smiles": "C1CCCC(CCC1)N=C(NC#N)NC2=CC=NC=C2", + "cid": 43355, + "name": "Compound_43355", + "mw": 271.37 + }, + { + "smiles": "C1=CC=C(C=C1)CN=C(NC#N)NC2=CC=NC=C2", + "cid": 43356, + "name": "Compound_43356", + "mw": 251.29 + }, + { + "smiles": "CCC(C)(C)N=C(NC#N)NC1=C(N=C(C=C1C)C)C", + "cid": 43357, + "name": "Compound_43357", + "mw": 273.38 + }, + { + "smiles": "CC1=CC=CC=C1NC(C2=CC=CC=C2)C(=O)O", + "cid": 43358, + "name": "Compound_43358", + "mw": 241.29 + }, + { + "smiles": "CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC", + "cid": 43359, + "name": "Compound_43359", + "mw": 251.33 + }, + { + "smiles": "CC[NH+]1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 43360, + "name": "Compound_43360", + "mw": 353.89 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 43361, + "name": "Compound_43361", + "mw": 317.43 + }, + { + "smiles": "C1=C(ONC1=O)C(C(=O)O)N.O", + "cid": 43362, + "name": "Compound_43362", + "mw": 176.13 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2C3SCCS3)C)C", + "cid": 43363, + "name": "Compound_43363", + "mw": 256.44 + }, + { + "smiles": "C1CC2=CC=CC=C2C(=O)C1C3SCCS3", + "cid": 43364, + "name": "Compound_43364", + "mw": 250.39 + }, + { + "smiles": "COC1=CC=CC=C1N2C(=O)OC(=N2)OC", + "cid": 43365, + "name": "Compound_43365", + "mw": 222.2 + }, + { + "smiles": "CC1=C2C(=O)C=C(OC2=C(C=C1)C)C", + "cid": 43366, + "name": "Compound_43366", + "mw": 188.23 + }, + { + "smiles": "CC(CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)O", + "cid": 43367, + "name": "Compound_43367", + "mw": 267.29 + }, + { + "smiles": "CNN(C)C.Cl", + "cid": 43368, + "name": "Compound_43368", + "mw": 110.59 + }, + { + "smiles": "CNN(C)C", + "cid": 43369, + "name": "Compound_43369", + "mw": 74.13 + }, + { + "smiles": "C1=CC2=C(C(=C1)N)C(=N)C=C(C2=O)N", + "cid": 43370, + "name": "Compound_43370", + "mw": 187.2 + }, + { + "smiles": "CC(=O)CN(CC(=O)C)N=O", + "cid": 43371, + "name": "Compound_43371", + "mw": 158.16 + }, + { + "smiles": "CCO[Si](CCOCC[Si](OCC)(OCC)OCC)(OCC)OCC", + "cid": 43372, + "name": "Compound_43372", + "mw": 398.65 + }, + { + "smiles": "CCC[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)O", + "cid": 43373, + "name": "Compound_43373", + "mw": 330.51 + }, + { + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C1=CC=CC=C1)O[Si](C)(C)O[Si](C)(C2=CC=CC=C2)O[Si](C)(C)O[Si](C)(C3=CC=CC=C3)O[Si](C)(C)C", + "cid": 43374, + "name": "Compound_43374", + "mw": 793.52 + }, + { + "smiles": "CCO[Si](CCOC=C)(OCC)OCC", + "cid": 43375, + "name": "Compound_43375", + "mw": 234.37 + }, + { + "smiles": "COC1=C(C=C(C(=C1)C=O)Br)O", + "cid": 43376, + "name": "Compound_43376", + "mw": 231.04 + }, + { + "smiles": "C[NH+](C)CCOC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2.[Cl-]", + "cid": 43377, + "name": "Compound_43377", + "mw": 326.27 + }, + { + "smiles": "CN(C)CCOC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2", + "cid": 43378, + "name": "Compound_43378", + "mw": 289.81 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CCl)OC(=O)N", + "cid": 43379, + "name": "Compound_43379", + "mw": 213.66 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 43380, + "name": "Compound_43380", + "mw": 330.38 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CCC2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C4CC4", + "cid": 43381, + "name": "Compound_43381", + "mw": 390.53 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl", + "cid": 43382, + "name": "Compound_43382", + "mw": 266.68 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@H](C=C5)O)O)C=C2", + "cid": 43383, + "name": "Compound_43383", + "mw": 286.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=O)C(=O)C5=CC=C4", + "cid": 43384, + "name": "Compound_43384", + "mw": 282.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2[C@H]([C@@H](C5=CC=C4)O)O", + "cid": 43385, + "name": "Compound_43385", + "mw": 286.33 + }, + { + "smiles": "CCC(C)(C(=O)OCC1=C[NH+]=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 43386, + "name": "Compound_43386", + "mw": 446.37 + }, + { + "smiles": "CCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl", + "cid": 43387, + "name": "Compound_43387", + "mw": 409.91 + }, + { + "smiles": "CCOC1CCCO1", + "cid": 43389, + "name": "Compound_43389", + "mw": 116.16 + }, + { + "smiles": "CCOCC(OCC)OCC", + "cid": 43390, + "name": "Compound_43390", + "mw": 162.23 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-]", + "cid": 43391, + "name": "Compound_43391", + "mw": 484.04 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-]", + "cid": 43392, + "name": "Compound_43392", + "mw": 500.04 + }, + { + "smiles": "CC(C)(C)C(=O)CC[N+](C)(C)C.[I-]", + "cid": 43393, + "name": "Compound_43393", + "mw": 299.2 + }, + { + "smiles": "CCC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", + "cid": 43395, + "name": "Compound_43395", + "mw": 307.86 + }, + { + "smiles": "CCC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", + "cid": 43396, + "name": "Compound_43396", + "mw": 271.4 + }, + { + "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Cl)N)Cl", + "cid": 43397, + "name": "Compound_43397", + "mw": 245.11 + }, + { + "smiles": "CC(CC1=CC2=C(C(=C1)OC)OCO2)[NH3+].[Cl-]", + "cid": 43398, + "name": "Compound_43398", + "mw": 245.71 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1C[NH3+])CC3=CC=CC=C3Cl.[Cl-]", + "cid": 43399, + "name": "Compound_43399", + "mw": 321.25 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1CN)CC3=CC=CC=C3Cl", + "cid": 43400, + "name": "Compound_43400", + "mw": 284.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=O)N2CC(=O)O", + "cid": 43402, + "name": "Compound_43402", + "mw": 205.17 + }, + { + "smiles": "CN1CCCCC1CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 43403, + "name": "Compound_43403", + "mw": 278.4 + }, + { + "smiles": "CN1CCC(CC1)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 43404, + "name": "Compound_43404", + "mw": 278.4 + }, + { + "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 43405, + "name": "Compound_43405", + "mw": 292.43 + }, + { + "smiles": "CN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 43406, + "name": "Compound_43406", + "mw": 278.4 + }, + { + "smiles": "COC1=C(C(=CC(=C1Cl)Cl)Cl)O", + "cid": 43407, + "name": "Compound_43407", + "mw": 227.47 + }, + { + "smiles": "CC(C)(C)C(=O)N1C=NC=N1", + "cid": 43408, + "name": "Compound_43408", + "mw": 153.19 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC=C(C=C1)Cl)[NH3+].[Cl-]", + "cid": 43409, + "name": "Compound_43409", + "mw": 292.21 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC=C(C=C1)Cl)N", + "cid": 43410, + "name": "Compound_43410", + "mw": 255.74 + }, + { + "smiles": "C1=CC(=C[C@H]2[C@@H]1C(=O)C=C(O2)C(=O)O)O", + "cid": 43411, + "name": "Compound_43411", + "mw": 208.17 + }, + { + "smiles": "C1=CC(=C[C@H]2[C@H]1C(=O)C=C(O2)C(=O)O)O", + "cid": 43412, + "name": "Compound_43412", + "mw": 208.17 + }, + { + "smiles": "CC(=O)OC1=C[C@H]2[C@H](C=C1)C(=O)C=C(O2)C(=O)O", + "cid": 43413, + "name": "Compound_43413", + "mw": 250.21 + }, + { + "smiles": "C1C(OC2C=C(C=CC2C1=O)O)C(=O)OCC=O", + "cid": 43414, + "name": "Compound_43414", + "mw": 252.22 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)O)OC(=O)C", + "cid": 43415, + "name": "Compound_43415", + "mw": 292.24 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)N)OC(=O)C", + "cid": 43416, + "name": "Compound_43416", + "mw": 291.26 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3=CC(=CC=C3)O)OC(=O)C", + "cid": 43417, + "name": "Compound_43417", + "mw": 383.36 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3=C(C=C(C=C3)Cl)Cl)OC(=O)C", + "cid": 43418, + "name": "Compound_43418", + "mw": 436.25 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3CCCCC3)OC(=O)C", + "cid": 43419, + "name": "Compound_43419", + "mw": 373.41 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(C=CC=C3O2)CC(=O)O", + "cid": 43420, + "name": "Compound_43420", + "mw": 253.26 + }, + { + "smiles": "C1=CC(=C2C(=C1)OC(=N2)C3=CC=C(C=C3)Cl)CC(=O)O", + "cid": 43421, + "name": "Compound_43421", + "mw": 287.7 + }, + { + "smiles": "CC(C1=C2C(=CC=C1)N=C(O2)C3=CC=CC=C3)C(=O)O", + "cid": 43422, + "name": "Compound_43422", + "mw": 267.28 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", + "cid": 43423, + "name": "Compound_43423", + "mw": 489.84 + }, + { + "smiles": "C[N+](C)(CCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", + "cid": 43425, + "name": "Compound_43425", + "mw": 669.87 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl.[Br-]", + "cid": 43427, + "name": "Compound_43427", + "mw": 523.74 + }, + { + "smiles": "CC1=CC(=C(C=C1Cl)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", + "cid": 43429, + "name": "Compound_43429", + "mw": 503.87 + }, + { + "smiles": "C[N+](C)(CCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", + "cid": 43431, + "name": "Compound_43431", + "mw": 683.9 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl.[Br-]", + "cid": 43433, + "name": "Compound_43433", + "mw": 537.76 + }, + { + "smiles": "C[N+](C)(CCCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)[N+](=O)[O-].[Br-]", + "cid": 43435, + "name": "Compound_43435", + "mw": 664.03 + }, + { + "smiles": "C[N+](C)(CCCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br.[Br-]", + "cid": 43437, + "name": "Compound_43437", + "mw": 697.93 + }, + { + "smiles": "CCCNC(=O)OC1C[NH+](C1)C(CC)(CC)C#C.[Cl-]", + "cid": 43439, + "name": "Compound_43439", + "mw": 288.82 + }, + { + "smiles": "CCCNC(=O)OC1CN(C1)C(CC)(CC)C#C", + "cid": 43440, + "name": "Compound_43440", + "mw": 252.36 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC3=CC=CC=C32.[Cl-]", + "cid": 43441, + "name": "Compound_43441", + "mw": 372.9 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC3=CC=CC=C32", + "cid": 43442, + "name": "Compound_43442", + "mw": 336.44 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC(=C2)C.[Cl-]", + "cid": 43443, + "name": "Compound_43443", + "mw": 336.86 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC(=C2)C", + "cid": 43444, + "name": "Compound_43444", + "mw": 300.4 + }, + { + "smiles": "CCCCNC(=O)OC1C[NH+](C1)C(CC)(CC)C#C.[Cl-]", + "cid": 43445, + "name": "Compound_43445", + "mw": 302.85 + }, + { + "smiles": "CCCCNC(=O)OC1CN(C1)C(CC)(CC)C#C", + "cid": 43446, + "name": "Compound_43446", + "mw": 266.38 + }, + { + "smiles": "CCCNC(=O)OC1C[NH+](C1)C(C)(C)C#C.[Cl-]", + "cid": 43447, + "name": "Compound_43447", + "mw": 260.76 + }, + { + "smiles": "CCCNC(=O)OC1CN(C1)C(C)(C)C#C", + "cid": 43448, + "name": "Compound_43448", + "mw": 224.3 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NCC=C.[Cl-]", + "cid": 43449, + "name": "Compound_43449", + "mw": 286.8 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NCC=C", + "cid": 43450, + "name": "Compound_43450", + "mw": 250.34 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NCC.[Cl-]", + "cid": 43451, + "name": "Compound_43451", + "mw": 274.79 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NCC", + "cid": 43452, + "name": "Compound_43452", + "mw": 238.33 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC(C)(C)C.[Cl-]", + "cid": 43453, + "name": "Compound_43453", + "mw": 302.85 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC(C)(C)C", + "cid": 43454, + "name": "Compound_43454", + "mw": 266.38 + }, + { + "smiles": "CC(C)NC(=O)OC1CN(C1)C2(CCCCC2)C#C", + "cid": 43455, + "name": "Compound_43455", + "mw": 264.37 + }, + { + "smiles": "CNC(=O)OC1C[NH+](C1)C2(CCCCC2)C#C.[Cl-]", + "cid": 43456, + "name": "Compound_43456", + "mw": 272.78 + }, + { + "smiles": "CNC(=O)OC1CN(C1)C2(CCCCC2)C#C", + "cid": 43457, + "name": "Compound_43457", + "mw": 236.31 + }, + { + "smiles": "CCCNC(=O)OC1C[NH+](C1)C2(CCCCC2)C#C.[Cl-]", + "cid": 43458, + "name": "Compound_43458", + "mw": 300.83 + }, + { + "smiles": "CCCNC(=O)OC1CN(C1)C2(CCCCC2)C#C", + "cid": 43459, + "name": "Compound_43459", + "mw": 264.37 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 43460, + "name": "Compound_43460", + "mw": 322.84 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2=CC=CC=C2", + "cid": 43461, + "name": "Compound_43461", + "mw": 286.38 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC(C)C.[Cl-]", + "cid": 43462, + "name": "Compound_43462", + "mw": 288.82 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC(C)C", + "cid": 43463, + "name": "Compound_43463", + "mw": 252.36 + }, + { + "smiles": "CCC(CC)(C#C)[NH+]1CC(C1)OC(=O)NC2CCCCC2.[Cl-]", + "cid": 43464, + "name": "Compound_43464", + "mw": 328.88 + }, + { + "smiles": "CCC(CC)(C#C)N1CC(C1)OC(=O)NC2CCCCC2", + "cid": 43465, + "name": "Compound_43465", + "mw": 292.42 + }, + { + "smiles": "CC(C)NNC(=O)C(CCC(=O)O)N", + "cid": 43466, + "name": "Compound_43466", + "mw": 203.24 + }, + { + "smiles": "CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 43467, + "name": "Compound_43467", + "mw": 292.27 + }, + { + "smiles": "C[NH2+]CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N.[Cl-]", + "cid": 43468, + "name": "Compound_43468", + "mw": 326.87 + }, + { + "smiles": "CNCCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N", + "cid": 43469, + "name": "Compound_43469", + "mw": 290.41 + }, + { + "smiles": "CC1C2CC(C2(C)C)C(C1=O)C3SCCS3", + "cid": 43470, + "name": "Compound_43470", + "mw": 256.44 + }, + { + "smiles": "CC1=CC(=C(C(=C1)N)C)C(=O)O", + "cid": 43471, + "name": "Compound_43471", + "mw": 165.19 + }, + { + "smiles": "CCCCCCCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 43473, + "name": "Compound_43473", + "mw": 254.33 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=C(C4=CC=CC=C4C(=C32)C)C", + "cid": 43474, + "name": "Compound_43474", + "mw": 270.37 + }, + { + "smiles": "BC(=O)O.CN(C)C", + "cid": 43475, + "name": "Compound_43475", + "mw": 116.96 + }, + { + "smiles": "BC(=O)O", + "cid": 43476, + "name": "Compound_43476", + "mw": 57.85 + }, + { + "smiles": "BC(=O)NCC", + "cid": 43478, + "name": "Compound_43478", + "mw": 84.92 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNC(C)CC2=CC=CC=C2", + "cid": 43479, + "name": "Compound_43479", + "mw": 259.31 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 43480, + "name": "Compound_43480", + "mw": 401.93 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 43481, + "name": "Compound_43481", + "mw": 365.47 + }, + { + "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCC[NH+](C)C.C(=O)(C(=O)[O-])O", + "cid": 43482, + "name": "Compound_43482", + "mw": 407.51 + }, + { + "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCCN(C)C", + "cid": 43483, + "name": "Compound_43483", + "mw": 317.47 + }, + { + "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCC[NH+](CC)CC.C(=O)(C(=O)[O-])O", + "cid": 43484, + "name": "Compound_43484", + "mw": 435.56 + }, + { + "smiles": "CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCCN(CC)CC", + "cid": 43485, + "name": "Compound_43485", + "mw": 345.53 + }, + { + "smiles": "CCCCCCCCCCSCCSCCCCCCCCCC", + "cid": 43486, + "name": "Compound_43486", + "mw": 374.74 + }, + { + "smiles": "C[NH2+]CCC[NH+]1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-].[Br-]", + "cid": 43487, + "name": "Compound_43487", + "mw": 480.7 + }, + { + "smiles": "CNCCCN1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 43488, + "name": "Compound_43488", + "mw": 318.87 + }, + { + "smiles": "CC1=C2C(=CC=C1)C3=CC=CC=C3O2", + "cid": 43489, + "name": "Compound_43489", + "mw": 182.22 + }, + { + "smiles": "CCC(CC)(COC1=C(OC2=C1C=CC(=C2)OC)C3=CC=CC=C3)[NH+]4CCCC4.[Cl-]", + "cid": 43490, + "name": "Compound_43490", + "mw": 429.99 + }, + { + "smiles": "CCC(CC)(COC1=C(OC2=C1C=CC(=C2)OC)C3=CC=CC=C3)N4CCCC4", + "cid": 43491, + "name": "Compound_43491", + "mw": 393.53 + }, + { + "smiles": "C=C(CCl)C(Cl)Cl", + "cid": 43492, + "name": "Compound_43492", + "mw": 159.44 + }, + { + "smiles": "CCOC(=O)C(=NOC)C(=O)C", + "cid": 43493, + "name": "Compound_43493", + "mw": 173.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C(=CC=C5)C3=O", + "cid": 43494, + "name": "Compound_43494", + "mw": 280.33 + }, + { + "smiles": "C1=C2C3=CC(=C(C(=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 43495, + "name": "Compound_43495", + "mw": 374.86 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C[NH+](CCCl)CCCl.[Cl-]", + "cid": 43496, + "name": "Compound_43496", + "mw": 318.67 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2CN(CCCl)CCCl", + "cid": 43497, + "name": "Compound_43497", + "mw": 282.21 + }, + { + "smiles": "C[N+](C)(CCS)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCS.[Br-].[Br-]", + "cid": 43498, + "name": "Compound_43498", + "mw": 606.49 + }, + { + "smiles": "CC(=O)SCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCSC(=O)C.[Br-].[Br-]", + "cid": 43500, + "name": "Compound_43500", + "mw": 690.56 + }, + { + "smiles": "CN(C)C(=O)N1C(=O)C=CO1", + "cid": 43502, + "name": "Compound_43502", + "mw": 156.14 + }, + { + "smiles": "CCOC(=O)NNC(=O)O", + "cid": 43503, + "name": "Compound_43503", + "mw": 148.12 + }, + { + "smiles": "C(C(=O)[O-])F.[NH4+]", + "cid": 43504, + "name": "Compound_43504", + "mw": 95.07 + }, + { + "smiles": "C[N+](C)(C)CCCCC1=CC=CC=C1.[I-]", + "cid": 43505, + "name": "Compound_43505", + "mw": 319.23 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O", + "cid": 43507, + "name": "Compound_43507", + "mw": 519.57 + }, + { + "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C(=CC(=C4)O)O", + "cid": 43508, + "name": "Compound_43508", + "mw": 286.37 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]([C@@H](C=C4)O)O", + "cid": 43509, + "name": "Compound_43509", + "mw": 262.31 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=C[C@H]([C@@H]4O)O", + "cid": 43510, + "name": "Compound_43510", + "mw": 262.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]([C@@H](C=C4)O)O", + "cid": 43511, + "name": "Compound_43511", + "mw": 262.31 + }, + { + "smiles": "C1CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2", + "cid": 43512, + "name": "Compound_43512", + "mw": 230.31 + }, + { + "smiles": "C1CC2=C(C=C1)C=CC3=CC4=CC=CC=C4C=C23", + "cid": 43513, + "name": "Compound_43513", + "mw": 230.31 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)O)O.Br.Br", + "cid": 43514, + "name": "Compound_43514", + "mw": 504.29 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)O)O", + "cid": 43515, + "name": "Compound_43515", + "mw": 342.46 + }, + { + "smiles": "C[NH2+]C1CC2=CC(=C(C=C2SC3=CC=CC=C13)OC)OC.[Cl-]", + "cid": 43516, + "name": "Compound_43516", + "mw": 337.87 + }, + { + "smiles": "CNC1CC2=CC(=C(C=C2SC3=CC=CC=C13)OC)OC", + "cid": 43517, + "name": "Compound_43517", + "mw": 301.41 + }, + { + "smiles": "C[NH+](C)CCOC1=CC2=C(CCCCC2)C=C1.[Cl-]", + "cid": 43518, + "name": "Compound_43518", + "mw": 269.82 + }, + { + "smiles": "CN(C)CCOC1=CC2=C(CCCCC2)C=C1", + "cid": 43519, + "name": "Compound_43519", + "mw": 233.35 + }, + { + "smiles": "C1CN2CCC1C(=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 43521, + "name": "Compound_43521", + "mw": 291.39 + }, + { + "smiles": "CCC(C)C1=CC=CC=C1OC(=O)N", + "cid": 43522, + "name": "Compound_43522", + "mw": 193.25 + }, + { + "smiles": "CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2", + "cid": 43523, + "name": "Compound_43523", + "mw": 253.35 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(=O)O)(Cl)Cl", + "cid": 43524, + "name": "Compound_43524", + "mw": 205.04 + }, + { + "smiles": "CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3C(=O)O", + "cid": 43525, + "name": "Compound_43525", + "mw": 381.35 + }, + { + "smiles": "C[N+](C)(C)C[C@@H](CC(=O)OC)O.[Br-]", + "cid": 43526, + "name": "Compound_43526", + "mw": 256.14 + }, + { + "smiles": "CC(=O)O[C@H](CC(=O)OC)C[N+](C)(C)C.[Br-]", + "cid": 43528, + "name": "Compound_43528", + "mw": 298.18 + }, + { + "smiles": "CC(=O)O[C@@H](CC(=O)OC)C[N+](C)(C)C.[Br-]", + "cid": 43530, + "name": "Compound_43530", + "mw": 298.18 + }, + { + "smiles": "COC1=C(C(=C2COC(=O)C2=C1)OC)O", + "cid": 43532, + "name": "Compound_43532", + "mw": 210.18 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)NCl", + "cid": 43534, + "name": "Compound_43534", + "mw": 215.68 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CCOC1=CC=CC=C1C)C2=CC=C(C=C2)C.[Cl-]", + "cid": 43535, + "name": "Compound_43535", + "mw": 390.96 + }, + { + "smiles": "CCN(CC)CC(=O)N(CCOC1=CC=CC=C1C)C2=CC=C(C=C2)C", + "cid": 43536, + "name": "Compound_43536", + "mw": 354.49 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CCOC1=CC=C(C=C1)Cl)C2=CC=CC=C2C.[Cl-]", + "cid": 43537, + "name": "Compound_43537", + "mw": 411.37 + }, + { + "smiles": "CCN(CC)CC(=O)N(CCOC1=CC=C(C=C1)Cl)C2=CC=CC=C2C", + "cid": 43538, + "name": "Compound_43538", + "mw": 374.91 + }, + { + "smiles": "CC(=O)N1CCN=C1SCC=C", + "cid": 43540, + "name": "Compound_43540", + "mw": 184.26 + }, + { + "smiles": "CC(=O)N1CCN=C1SCC2=CC=C(C=C2)F", + "cid": 43541, + "name": "Compound_43541", + "mw": 252.31 + }, + { + "smiles": "COC(=O)N1CCN=C1SCC=C", + "cid": 43542, + "name": "Compound_43542", + "mw": 200.26 + }, + { + "smiles": "C1CN(CCC1(C(=O)O)[NH2+]C2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", + "cid": 43543, + "name": "Compound_43543", + "mw": 346.86 + }, + { + "smiles": "C1CN(CCC1(C(=O)O)NC2=CC=CC=C2)CC3=CC=CC=C3", + "cid": 43544, + "name": "Compound_43544", + "mw": 310.4 + }, + { + "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)C#N", + "cid": 43545, + "name": "Compound_43545", + "mw": 227.16 + }, + { + "smiles": "COC1=CC=CC2=C1C=CC3=CC=CC=C32", + "cid": 43547, + "name": "Compound_43547", + "mw": 208.26 + }, + { + "smiles": "CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.O.Cl.Cl", + "cid": 43548, + "name": "Compound_43548", + "mw": 408.17 + }, + { + "smiles": "CC(=O)OCC1CCC(CC1)NC(=O)N(CCCl)N=O", + "cid": 43549, + "name": "Compound_43549", + "mw": 305.76 + }, + { + "smiles": "CC(=O)OCC1CCC(CC1)NC(=O)N(CCF)N=O", + "cid": 43550, + "name": "Compound_43550", + "mw": 289.31 + }, + { + "smiles": "CCC1=C(C=C(C=C1)C2=CC=CC=C2)CC", + "cid": 43551, + "name": "Compound_43551", + "mw": 210.32 + }, + { + "smiles": "CCC1CCC1CC", + "cid": 43552, + "name": "Compound_43552", + "mw": 112.22 + }, + { + "smiles": "CCC=C(CC)C(=C)C", + "cid": 43553, + "name": "Compound_43553", + "mw": 124.23 + }, + { + "smiles": "C[C@@H]1CCO[C@]1(C)O", + "cid": 43554, + "name": "Compound_43554", + "mw": 116.16 + }, + { + "smiles": "C1C=CCC2C1C(=O)N(C2=O)NC3=CC=CC=C3", + "cid": 43555, + "name": "Compound_43555", + "mw": 242.28 + }, + { + "smiles": "C1CC2C3C(C1O2)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 43556, + "name": "Compound_43556", + "mw": 368.9 + }, + { + "smiles": "C(CCCCCCN=C(N)N)CCCCCN=C(N)N", + "cid": 43558, + "name": "Compound_43558", + "mw": 284.45 + }, + { + "smiles": "CC(=O)NNC1=CC(=C(C=C1)O)C=O", + "cid": 43559, + "name": "Compound_43559", + "mw": 194.19 + }, + { + "smiles": "C1[C@@H]([C@@H]([C@H](C2=C1C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O)O)O", + "cid": 43560, + "name": "Compound_43560", + "mw": 304.35 + }, + { + "smiles": "COC1=CC=CC2=C1C=[NH+]C=C2CC3=CC=C(C=C3)Cl.CS(=O)(=O)[O-]", + "cid": 43562, + "name": "Compound_43562", + "mw": 379.87 + }, + { + "smiles": "COC1=CC=CC2=C1C=NC=C2CC3=CC=C(C=C3)Cl", + "cid": 43563, + "name": "Compound_43563", + "mw": 283.76 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=C(C=CC=C3Cl)Cl)OC.CS(=O)(=O)[O-]", + "cid": 43564, + "name": "Compound_43564", + "mw": 444.34 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=C(C=CC=C3Cl)Cl)OC", + "cid": 43565, + "name": "Compound_43565", + "mw": 348.23 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC(=C(C=C3)Cl)Cl)OC.CS(=O)(=O)[O-]", + "cid": 43566, + "name": "Compound_43566", + "mw": 444.34 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC(=C(C=C3)Cl)Cl)OC", + "cid": 43567, + "name": "Compound_43567", + "mw": 348.23 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC.[Br-]", + "cid": 43568, + "name": "Compound_43568", + "mw": 390.28 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC", + "cid": 43569, + "name": "Compound_43569", + "mw": 309.37 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC)OC.CS(=O)(=O)[O-]", + "cid": 43570, + "name": "Compound_43570", + "mw": 435.5 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=C[NH+]=CC3=CC(=C(C=C32)OC)OC.CS(=O)(=O)[O-]", + "cid": 43571, + "name": "Compound_43571", + "mw": 465.52 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=CN=CC3=CC(=C(C=C32)OC)OC", + "cid": 43572, + "name": "Compound_43572", + "mw": 369.42 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=[NH+]C=C2CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]", + "cid": 43573, + "name": "Compound_43573", + "mw": 419.46 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C=NC=C2CC3=CC4=C(C=C3)OCO4)OC", + "cid": 43574, + "name": "Compound_43574", + "mw": 323.35 + }, + { + "smiles": "COC1=C(C(=C2C=[NH+]C=C(C2=C1)CC3=CC=C(C=C3)Cl)OC)OC.[Br-]", + "cid": 43575, + "name": "Compound_43575", + "mw": 424.72 + }, + { + "smiles": "COC1=C(C(=C2C=NC=C(C2=C1)CC3=CC=C(C=C3)Cl)OC)OC", + "cid": 43576, + "name": "Compound_43576", + "mw": 343.81 + }, + { + "smiles": "CS(=O)(=O)[O-].C1OC2=C(O1)C3=C(C=C2)C(=C[NH+]=C3)CC4=CC=C(C=C4)Cl", + "cid": 43577, + "name": "Compound_43577", + "mw": 393.85 + }, + { + "smiles": "C1OC2=C(O1)C3=C(C=C2)C(=CN=C3)CC4=CC=C(C=C4)Cl", + "cid": 43578, + "name": "Compound_43578", + "mw": 297.74 + }, + { + "smiles": "CCCSSC1=C(OC=C1)C", + "cid": 43579, + "name": "Compound_43579", + "mw": 188.32 + }, + { + "smiles": "C(C(=O)O)[N+](=O)[O-]", + "cid": 43581, + "name": "Compound_43581", + "mw": 105.05 + }, + { + "smiles": "CC(=O)C(=C)Br", + "cid": 43582, + "name": "Compound_43582", + "mw": 148.99 + }, + { + "smiles": "CCCCCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O", + "cid": 43583, + "name": "Compound_43583", + "mw": 368.58 + }, + { + "smiles": "C12C(C3C4C(C1O3)O4)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 43584, + "name": "Compound_43584", + "mw": 382.88 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O", + "cid": 43585, + "name": "Compound_43585", + "mw": 284.34 + }, + { + "smiles": "CC(C(C(=O)O)N(C)C(=O)C(CC1=CN=CN1)N)NC(CC2=CN=CN2)C(=O)O", + "cid": 43588, + "name": "Compound_43588", + "mw": 407.43 + }, + { + "smiles": "CC(=C(C(=O)OCC(C(C(C(COC(=O)C(=C(C)C)[N+]#[C-])O)O)O)O)[N+]#[C-])C", + "cid": 43589, + "name": "Compound_43589", + "mw": 396.4 + }, + { + "smiles": "CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O.Cl", + "cid": 43590, + "name": "Compound_43590", + "mw": 261.75 + }, + { + "smiles": "CCCCC(C)(C)[C@@H](C=C[C@H]1[C@@H](CC(=C)[C@@H]1CC=CCCCC(=O)O)O)O", + "cid": 43591, + "name": "Compound_43591", + "mw": 378.55 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O", + "cid": 43592, + "name": "Compound_43592", + "mw": 542.58 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]", + "cid": 43593, + "name": "Compound_43593", + "mw": 586.54 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O", + "cid": 43594, + "name": "Compound_43594", + "mw": 542.58 + }, + { + "smiles": "CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC", + "cid": 43595, + "name": "Compound_43595", + "mw": 416.51 + }, + { + "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN(CCCCN=C(N)N)C(=N)N)O.Cl", + "cid": 43596, + "name": "Compound_43596", + "mw": 1575.16 + }, + { + "smiles": "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN(CCCCN=C(N)N)C(=N)N)O", + "cid": 43597, + "name": "Compound_43597", + "mw": 1538.69 + }, + { + "smiles": "CCCC(=O)C(CC)SC1=C(OC=C1)C", + "cid": 43598, + "name": "Compound_43598", + "mw": 226.34 + }, + { + "smiles": "C1=C(SC(=N)[NH2+]1)Br.[Br-]", + "cid": 43599, + "name": "Compound_43599", + "mw": 259.95 + }, + { + "smiles": "C1=C(SC(=N1)N)Br", + "cid": 43600, + "name": "Compound_43600", + "mw": 179.04 + }, + { + "smiles": "CCOC=CC#N", + "cid": 43601, + "name": "Compound_43601", + "mw": 97.12 + }, + { + "smiles": "C1=CC=C(C(=C1)OC2=CC(=C(C=C2)Cl)Cl)Cl", + "cid": 43603, + "name": "Compound_43603", + "mw": 273.55 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 43604, + "name": "Compound_43604", + "mw": 307.99 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)N(C1=O)C)CC", + "cid": 43605, + "name": "Compound_43605", + "mw": 212.25 + }, + { + "smiles": "CCCCCCCC(F)F", + "cid": 43606, + "name": "Compound_43606", + "mw": 150.21 + }, + { + "smiles": "C1CC[NH+](CC1)CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", + "cid": 43607, + "name": "Compound_43607", + "mw": 298.81 + }, + { + "smiles": "C1CCN(CC1)CCN2C(=O)C3CC=CCC3C2=O", + "cid": 43608, + "name": "Compound_43608", + "mw": 262.35 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC2=CC=CC(=C2)N3C(=O)C4CC=CCC4C3=O.[Cl-]", + "cid": 43609, + "name": "Compound_43609", + "mw": 390.91 + }, + { + "smiles": "C1CCN(CC1)CCOC2=CC=CC(=C2)N3C(=O)C4CC=CCC4C3=O", + "cid": 43610, + "name": "Compound_43610", + "mw": 354.45 + }, + { + "smiles": "C1COCC[NH+]1CCN2C(=O)C3CC=CCC3C2=O.[Cl-]", + "cid": 43611, + "name": "Compound_43611", + "mw": 300.79 + }, + { + "smiles": "C1COCCN1CCN2C(=O)C3CC=CCC3C2=O", + "cid": 43612, + "name": "Compound_43612", + "mw": 264.32 + }, + { + "smiles": "C1CCN(C1)CCOC2CCC(CC2)N3C(=O)C4CC=CCC4C3=O", + "cid": 43613, + "name": "Compound_43613", + "mw": 346.47 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=CC=N3", + "cid": 43614, + "name": "Compound_43614", + "mw": 228.25 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3", + "cid": 43615, + "name": "Compound_43615", + "mw": 326.4 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3.[Cl-]", + "cid": 43616, + "name": "Compound_43616", + "mw": 406.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)CCCC3", + "cid": 43617, + "name": "Compound_43617", + "mw": 370.45 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)CCCC3.[Cl-]", + "cid": 43618, + "name": "Compound_43618", + "mw": 406.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)CCCC3", + "cid": 43619, + "name": "Compound_43619", + "mw": 370.45 + }, + { + "smiles": "C1CCN(CC1)CCOC2=CC=CC(=C2)N3C(=O)C4=C(C3=O)CCCC4", + "cid": 43620, + "name": "Compound_43620", + "mw": 354.45 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCC[NH+]4CCOCC4.[Cl-]", + "cid": 43621, + "name": "Compound_43621", + "mw": 392.88 + }, + { + "smiles": "C1CCC2=C(C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCCN4CCOCC4", + "cid": 43622, + "name": "Compound_43622", + "mw": 356.42 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr", + "cid": 43623, + "name": "Compound_43623", + "mw": 289.13 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr", + "cid": 43624, + "name": "Compound_43624", + "mw": 303.16 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCO", + "cid": 43625, + "name": "Compound_43625", + "mw": 226.23 + }, + { + "smiles": "CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C)OC(=O)C", + "cid": 43631, + "name": "Compound_43631", + "mw": 379.46 + }, + { + "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)COC)OC(=O)COC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 43632, + "name": "Compound_43632", + "mw": 561.54 + }, + { + "smiles": "CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)COC)OC(=O)COC", + "cid": 43633, + "name": "Compound_43633", + "mw": 411.45 + }, + { + "smiles": "CCC[N+]1(CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O)C.[I-]", + "cid": 43634, + "name": "Compound_43634", + "mw": 437.32 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C(=C3)F", + "cid": 43636, + "name": "Compound_43636", + "mw": 260.31 + }, + { + "smiles": "COC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", + "cid": 43637, + "name": "Compound_43637", + "mw": 258.32 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCN1C=C[N+](=C1)C.[Cl-]", + "cid": 43638, + "name": "Compound_43638", + "mw": 330.9 + }, + { + "smiles": "COC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 43640, + "name": "Compound_43640", + "mw": 300.36 + }, + { + "smiles": "C=CCN(CCCCO)N=O", + "cid": 43641, + "name": "Compound_43641", + "mw": 158.2 + }, + { + "smiles": "CCCCCC[NH2+]CC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C.[Cl-]", + "cid": 43642, + "name": "Compound_43642", + "mw": 376.93 + }, + { + "smiles": "CCCCCCNCC(=O)NC1=C(C=C(C=C1)OC2=CC=CC=C2)C", + "cid": 43643, + "name": "Compound_43643", + "mw": 340.47 + }, + { + "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1)OCC2=CC=CC=C2)C.Cl", + "cid": 43644, + "name": "Compound_43644", + "mw": 390.96 + }, + { + "smiles": "CCCN(CCC)CC(=O)NC1=C(C=C(C=C1)OCC2=CC=CC=C2)C", + "cid": 43645, + "name": "Compound_43645", + "mw": 354.49 + }, + { + "smiles": "CCC[NH2+]CC(=O)NC1=C(C=C(C=C1)COC2=CC=CC=C2)C.[Cl-]", + "cid": 43646, + "name": "Compound_43646", + "mw": 348.87 + }, + { + "smiles": "CCCNCC(=O)NC1=C(C=C(C=C1)COC2=CC=CC=C2)C", + "cid": 43647, + "name": "Compound_43647", + "mw": 312.41 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)O[Si]23OCCN(CCO2)CCO3", + "cid": 43654, + "name": "Compound_43654", + "mw": 325.39 + }, + { + "smiles": "CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl", + "cid": 43655, + "name": "Compound_43655", + "mw": 343.81 + }, + { + "smiles": "C1CN(CCN1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl", + "cid": 43656, + "name": "Compound_43656", + "mw": 329.79 + }, + { + "smiles": "CCCCCCC(=O)OCCC=CCC", + "cid": 43657, + "name": "Compound_43657", + "mw": 212.33 + }, + { + "smiles": "CCCCCCCC(=O)OCCC=CCC", + "cid": 43658, + "name": "Compound_43658", + "mw": 226.36 + }, + { + "smiles": "CN(CCCC(=O)O)N=O", + "cid": 43659, + "name": "Compound_43659", + "mw": 146.15 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 43660, + "name": "Compound_43660", + "mw": 278.4 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3C=CC4=CC=CC=C24", + "cid": 43661, + "name": "Compound_43661", + "mw": 276.38 + }, + { + "smiles": "CC1(CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24)NC", + "cid": 43662, + "name": "Compound_43662", + "mw": 292.43 + }, + { + "smiles": "CNCC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 43663, + "name": "Compound_43663", + "mw": 292.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)Cl", + "cid": 43664, + "name": "Compound_43664", + "mw": 304.78 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1Cl)Cl)Cl", + "cid": 43665, + "name": "Compound_43665", + "mw": 223.53 + }, + { + "smiles": "COC1=CC(=C(C(=C1Cl)Cl)OC)Cl", + "cid": 43666, + "name": "Compound_43666", + "mw": 241.5 + }, + { + "smiles": "CC1=CC2=C(C=C1)N3CN(CCC3=C2C)C", + "cid": 43667, + "name": "Compound_43667", + "mw": 214.31 + }, + { + "smiles": "CC1CC2=C(C3=CC=CC=C3N2CN1C)C", + "cid": 43668, + "name": "Compound_43668", + "mw": 214.31 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC(=C2C)CCN(C)C", + "cid": 43669, + "name": "Compound_43669", + "mw": 216.33 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)O", + "cid": 43670, + "name": "Compound_43670", + "mw": 261.24 + }, + { + "smiles": "COC(CNCC(=O)O)C1=CC(=CC=C1)C(F)(F)F", + "cid": 43671, + "name": "Compound_43671", + "mw": 277.24 + }, + { + "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O", + "cid": 43672, + "name": "Compound_43672", + "mw": 517.56 + }, + { + "smiles": "CC(C)(C)C12COP(=O)(OC1)OC2", 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124.61 + }, + { + "smiles": "CN(C)N(C)C", + "cid": 43683, + "name": "Compound_43683", + "mw": 88.15 + }, + { + "smiles": "CCCCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CCCC.[Cl-]", + "cid": 43684, + "name": "Compound_43684", + "mw": 381.94 + }, + { + "smiles": "CCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCC", + "cid": 43685, + "name": "Compound_43685", + "mw": 345.48 + }, + { + "smiles": "CCCCCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CCCCC.[Cl-]", + "cid": 43686, + "name": "Compound_43686", + "mw": 410.0 + }, + { + "smiles": "CCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC", + "cid": 43687, + "name": "Compound_43687", + "mw": 373.54 + }, + { + "smiles": "CS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)C.[Cl-]", + "cid": 43688, + "name": "Compound_43688", + "mw": 353.89 + }, + { + "smiles": "CS(=O)(=O)OCCCCCCNCCOS(=O)(=O)C", + "cid": 43689, + "name": "Compound_43689", + "mw": 317.43 + }, + { + "smiles": "CCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CC.[Cl-]", + "cid": 43690, + "name": "Compound_43690", + "mw": 381.94 + }, + { + "smiles": "CCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CC", + "cid": 43691, + "name": "Compound_43691", + "mw": 345.48 + }, + { + "smiles": "CCCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CCC.[Cl-]", + "cid": 43692, + "name": "Compound_43692", + "mw": 410.0 + }, + { + "smiles": "CCCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CCC", + "cid": 43693, + "name": "Compound_43693", + "mw": 373.54 + }, + { + "smiles": "CCCCS(=O)(=O)OCCCCCC[NH2+]CCOS(=O)(=O)CCCC.[Cl-]", + "cid": 43694, + "name": "Compound_43694", + "mw": 438.05 + }, + { + "smiles": "CCCCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CCCC", + "cid": 43695, + "name": "Compound_43695", + "mw": 401.59 + }, + { + "smiles": "CS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)C.[Cl-]", + "cid": 43696, + "name": "Compound_43696", + "mw": 367.92 + }, + { + "smiles": "CS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)C", + "cid": 43697, + "name": "Compound_43697", + "mw": 331.46 + }, + { + "smiles": "CCS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)CC.[Cl-]", + "cid": 43698, + "name": "Compound_43698", + "mw": 395.97 + }, + { + "smiles": "CCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CC", + "cid": 43699, + "name": "Compound_43699", + "mw": 359.51 + }, + { + "smiles": "CCCS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)CCC.[Cl-]", + "cid": 43700, + "name": "Compound_43700", + "mw": 424.03 + }, + { + "smiles": "CCCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CCC", + "cid": 43701, + "name": "Compound_43701", + "mw": 387.56 + }, + { + "smiles": "CC1C(=C2CC(N(N2)C3=CC=CC=C3)(C)C)C(=O)C(=O)O1", + "cid": 43702, + "name": "Compound_43702", + "mw": 286.33 + }, + { + "smiles": "CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C.S", + "cid": 43703, + "name": "Compound_43703", + "mw": 329.37 + }, + { + "smiles": "CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C", + "cid": 43704, + "name": "Compound_43704", + "mw": 295.29 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)O", + "cid": 43705, + "name": "Compound_43705", + "mw": 301.28 + }, + { + "smiles": "C1=CC(=CC=C1CS(=O)(=O)NC(=O)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N)N", + "cid": 43706, + "name": "Compound_43706", + "mw": 412.45 + }, + { + "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 43707, + "name": "Compound_43707", + "mw": 450.32 + }, + { + "smiles": "CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O", + "cid": 43708, + "name": "Compound_43708", + "mw": 525.64 + }, + { + "smiles": "COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)CCC(=O)O", + "cid": 43709, + "name": "Compound_43709", + "mw": 361.83 + }, + { + "smiles": "CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C", + "cid": 43710, + "name": "Compound_43710", + "mw": 344.45 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl)O", + "cid": 43711, + "name": "Compound_43711", + "mw": 358.44 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)[C@@H]2[C@@H](O2)C3=CC=CC=C3", + "cid": 43712, + "name": "Compound_43712", + "mw": 253.3 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)[C@@H]2[C@H](O2)C3=CC=CC=C3", + "cid": 43713, + "name": "Compound_43713", + "mw": 253.3 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C", + "cid": 43714, + "name": "Compound_43714", + "mw": 218.32 + }, + { + "smiles": "CC(=O)OC(C=C)C1=CC=C(C=C1)OC", + "cid": 43715, + "name": "Compound_43715", + "mw": 206.24 + }, + { + "smiles": "CC(=O)OC(C=C)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 43716, + "name": "Compound_43716", + "mw": 256.3 + }, + { + "smiles": "C1C(O1)C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C6=CC=CC=C62", + "cid": 43717, + "name": "Compound_43717", + "mw": 294.35 + }, + { + "smiles": "C=CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C41", + "cid": 43718, + "name": "Compound_43718", + "mw": 254.33 + }, + { + "smiles": "C1C(O1)C2=C3C=CC4=CC=CC=C4C3=CC5=CC=CC=C52", + "cid": 43719, + "name": "Compound_43719", + "mw": 270.33 + }, + { + "smiles": "C1C(O1)C2=C3C=CC=CC3=CC4=CC=CC=C42", + "cid": 43720, + "name": "Compound_43720", + "mw": 220.27 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)C4CO4)C=CC5=CC=CC=C52", + "cid": 43721, + "name": "Compound_43721", + "mw": 284.36 + }, + { + "smiles": "COC(C#N)(C1=CC=CC=C1)C2=CC=C(C=C2)N", + "cid": 43722, + "name": "Compound_43722", + "mw": 238.29 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)[NH3+])C(=O)N.[Cl-]", + "cid": 43723, + "name": "Compound_43723", + "mw": 290.79 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)N)C(=O)N", + "cid": 43724, + "name": "Compound_43724", + "mw": 254.33 + }, + { + "smiles": "COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O", + "cid": 43725, + "name": "Compound_43725", + "mw": 434.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 43726, + "name": "Compound_43726", + "mw": 456.59 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 43727, + "name": "Compound_43727", + "mw": 484.65 + }, + { + "smiles": "CCN(CC)CCON=CC1=CC=C(C=C1)Cl", + "cid": 43735, + "name": "Compound_43735", + "mw": 254.76 + }, + { + "smiles": "CN1CCN(CC1)CCON=CC2=CC=C(C=C2)Cl.Cl.Cl", + "cid": 43758, + "name": "Compound_43758", + "mw": 354.71 + }, + { + "smiles": "CN1CCN(CC1)CCON=CC2=CC=C(C=C2)Cl", + "cid": 43759, + "name": "Compound_43759", + "mw": 281.79 + }, + { + "smiles": "C1CN(CCN1CCC2=CC=CC=C2)CCON=CC3=CC=C(C=C3)Cl.Cl.Cl", + "cid": 43760, + "name": "Compound_43760", + "mw": 444.83 + }, + { + "smiles": "C1CN(CCN1CCC2=CC=CC=C2)CCON=CC3=CC=C(C=C3)Cl", + "cid": 43761, + "name": "Compound_43761", + "mw": 371.91 + }, + { + "smiles": "CCCCCN(CCCCO)N=O", + "cid": 43766, + "name": "Compound_43766", + "mw": 188.27 + }, + { + "smiles": "CC(C)(C)N(CCCCO)N=O", + "cid": 43767, + "name": "Compound_43767", + "mw": 174.24 + }, + { + "smiles": "CCCCN(CCC(=O)C)N=O", + "cid": 43768, + "name": "Compound_43768", + "mw": 172.23 + }, + { + "smiles": "CCCCN(CC(=O)CC)N=O", + "cid": 43769, + "name": "Compound_43769", + "mw": 172.23 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=C(C=CC(=C6)F)C(=C54)C=C3", + "cid": 43770, + "name": "Compound_43770", + "mw": 320.37 + }, + { + "smiles": "C1=CC(=CC2=C3C=CC4=C5C3=C(C=CC5=CC6=C4C=CC(=C6)F)C=C21)F", + "cid": 43771, + "name": "Compound_43771", + "mw": 338.36 + }, + { + "smiles": "C1=CC2=CC3=C(C=CC=C3S(=O)(=O)O)C=C2C(=C1)S(=O)(=O)O", + "cid": 43772, + "name": "Compound_43772", + "mw": 338.36 + }, + { + "smiles": "C1=CC2=CC3=C(C=C2C(=C1)S(=O)(=O)O)C(=CC=C3)S(=O)(=O)O", + "cid": 43773, + "name": "Compound_43773", + "mw": 338.36 + }, + { + "smiles": "CCN(C(C)OC)N=O", + "cid": 43774, + "name": "Compound_43774", + "mw": 132.16 + }, + { + "smiles": "CCN(COC)N=O", + "cid": 43775, + "name": "Compound_43775", + "mw": 118.14 + }, + { + "smiles": "CC(N(C)N=O)OC", + "cid": 43776, + "name": "Compound_43776", + "mw": 118.14 + }, + { + "smiles": "CC1=C2C3=C(C=CC2=C(C=C1)F)C4=CC=CC=C4C=C3", + "cid": 43777, + "name": "Compound_43777", + "mw": 260.31 + }, + { + "smiles": "CCCCCCCCCC=NN(C)C=O", + "cid": 43778, + "name": "Compound_43778", + "mw": 212.34 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=O)SC[C@@H](C(=O)O)N", + "cid": 43781, + "name": "Compound_43781", + "mw": 276.4 + }, + { + "smiles": "CCCN(CCC)C(=O)SC[C@@H](C(=O)O)NC(=O)C", + "cid": 43782, + "name": "Compound_43782", + "mw": 290.39 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=O)SC[C@@H](C(=O)O)NC(=O)C", + "cid": 43783, + "name": "Compound_43783", + "mw": 318.44 + }, + { + "smiles": "CC(C)CNC(=O)SC[C@@H](C(=O)O)NC(=O)C", + "cid": 43784, + "name": "Compound_43784", + "mw": 262.33 + }, + { + "smiles": "CCCN(CCC)C(=O)SCC(=O)NCC(=O)O", + "cid": 43785, + "name": "Compound_43785", + "mw": 276.36 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=O)SCC(=O)NCC(=O)O", + "cid": 43786, + "name": "Compound_43786", + "mw": 304.41 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)C#N", + "cid": 43787, + "name": "Compound_43787", + "mw": 223.23 + }, + { + "smiles": "CCCN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", + "cid": 43788, + "name": "Compound_43788", + "mw": 307.31 + }, + { + "smiles": "C1CN(CCN1CCO)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", + "cid": 43789, + "name": "Compound_43789", + "mw": 309.28 + }, + { + "smiles": "C1CN1C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]", + "cid": 43790, + "name": "Compound_43790", + "mw": 222.16 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", + "cid": 43791, + "name": "Compound_43791", + "mw": 341.33 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", + "cid": 43792, + "name": "Compound_43792", + "mw": 371.35 + }, + { + "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", + "cid": 43793, + "name": "Compound_43793", + "mw": 371.35 + }, + { + "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", + "cid": 43794, + "name": "Compound_43794", + "mw": 355.35 + }, + { + "smiles": "C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C4=NO[N+](=C34)[O-])[N+](=O)[O-]", + "cid": 43795, + "name": "Compound_43795", + "mw": 355.35 + }, + { + "smiles": "C1=CC(=C(C=C1[Hg])[N+](=O)[O-])O.O", + "cid": 43796, + "name": "Compound_43796", + "mw": 356.71 + }, + { + "smiles": "CCC#CC(CC)(CC)[NH3+].[Cl-]", + "cid": 43797, + "name": "Compound_43797", + "mw": 175.7 + }, + { + "smiles": "CCC#CC(CC)(CC)N", + "cid": 43798, + "name": "Compound_43798", + "mw": 139.24 + }, + { + "smiles": "CCC=CC(CC)(CC)N", + "cid": 43800, + "name": "Compound_43800", + "mw": 141.26 + }, + { + "smiles": "CCCC(CCC)(CC#C)N", + "cid": 43804, + "name": "Compound_43804", + "mw": 153.27 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]", + "cid": 43805, + "name": "Compound_43805", + "mw": 395.27 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)N)N", + "cid": 43806, + "name": "Compound_43806", + "mw": 114.19 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)OC", + "cid": 43807, + "name": "Compound_43807", + "mw": 295.34 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C2=C(N(C3=CC=CC=C32)C)C(=O)O", + "cid": 43808, + "name": "Compound_43808", + "mw": 309.37 + }, + { + "smiles": "C1CCC2=CN(C=C2C1)C3=CC=CC=C3", + 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"CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=NC=C4", + "cid": 43819, + "name": "Compound_43819", + "mw": 284.4 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=NC=C4.Cl", + "cid": 43820, + "name": "Compound_43820", + "mw": 306.84 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=NC=C4", + "cid": 43821, + "name": "Compound_43821", + "mw": 270.38 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=NC=C4.Cl", + "cid": 43822, + "name": "Compound_43822", + "mw": 320.86 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=NC=C4", + "cid": 43823, + "name": "Compound_43823", + "mw": 284.4 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=[N+](C=C4)[O-].Cl", + "cid": 43824, + "name": "Compound_43824", + "mw": 308.81 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=[N+](C=C4)[O-]", + "cid": 43825, + "name": "Compound_43825", + "mw": 272.35 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=[N+](C=C5)[O-].Cl", + "cid": 43826, + "name": "Compound_43826", + "mw": 384.91 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)C5=CC=[N+](C=C5)[O-]", + "cid": 43827, + "name": "Compound_43827", + "mw": 348.45 + }, + { + "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=[N+](C=C4)[O-].Cl", + "cid": 43828, + "name": "Compound_43828", + "mw": 336.86 + }, + { + "smiles": "CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC=[N+](C=C4)[O-]", + "cid": 43829, + "name": "Compound_43829", + "mw": 300.4 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=[N+](C=C4)[O-].Cl", + "cid": 43830, + "name": "Compound_43830", + "mw": 322.84 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC=[N+](C=C4)[O-]", + "cid": 43831, + "name": "Compound_43831", + "mw": 286.38 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=[N+](C=C4)[O-].Cl", + "cid": 43832, + "name": "Compound_43832", + "mw": 336.86 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCNC(=O)C4=CC=[N+](C=C4)[O-]", + "cid": 43833, + "name": "Compound_43833", + "mw": 300.4 + }, + { + "smiles": "CCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", + "cid": 43834, + "name": "Compound_43834", + "mw": 256.3 + }, + { + "smiles": "CCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", + "cid": 43835, + "name": "Compound_43835", + "mw": 270.33 + }, + { + "smiles": "CC(C)COC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", + "cid": 43836, + "name": "Compound_43836", + "mw": 284.36 + }, + { + "smiles": "CCCCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O", + "cid": 43837, + "name": "Compound_43837", + "mw": 298.38 + }, + { + "smiles": "CCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 43838, + "name": "Compound_43838", + "mw": 290.75 + }, + { + "smiles": "CCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 43839, + "name": "Compound_43839", + "mw": 318.8 + }, + { + "smiles": "CC(C)COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 43840, + "name": "Compound_43840", + "mw": 318.8 + }, + { + "smiles": "CCCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 43841, + "name": "Compound_43841", + "mw": 332.83 + }, + { + "smiles": "COC1=CC(=CC(=C1)C2=C(C=C(C=C2)Cl)Cl)CC(=O)O", + "cid": 43842, + "name": "Compound_43842", + "mw": 311.16 + }, + { + "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)F)CC(=O)O", + "cid": 43843, + "name": "Compound_43843", + "mw": 260.26 + }, + { + "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CCO", + "cid": 43844, + "name": "Compound_43844", + "mw": 262.74 + }, + { + "smiles": "COC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CCC(=O)O", + "cid": 43845, + "name": "Compound_43845", + "mw": 290.75 + }, + { + "smiles": "CCOC(=O)CC1=CC(=CC(=C1)OC)C2=CC=C(C=C2)Cl", + "cid": 43846, + "name": "Compound_43846", + "mw": 304.77 + }, + { + "smiles": "COC(=O)CC1=CC(=CC(=C1)OS(=O)(=O)C)C2=CC=C(C=C2)Cl", + "cid": 43847, + "name": "Compound_43847", + "mw": 354.81 + }, + { + "smiles": "COC1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)Cl", + "cid": 43848, + "name": "Compound_43848", + "mw": 262.69 + }, + { + "smiles": "CC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=C3)C(=O)NNC(C)C", + "cid": 43849, + "name": "Compound_43849", + "mw": 337.42 + }, + { + "smiles": "CCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 43850, + "name": "Compound_43850", + "mw": 304.77 + }, + { + "smiles": "CCC(=CCCC(C)(C=C)OC(=O)C)C", + "cid": 43851, + "name": "Compound_43851", + "mw": 210.32 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 43853, + "name": "Compound_43853", + "mw": 304.3 + }, + { + "smiles": "CC1(CC2(C=CC3=C(C2(C(=O)C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O", + "cid": 43854, + "name": "Compound_43854", + "mw": 372.33 + }, + { + "smiles": "CC(CC1=CC=CC=C1)N=CN(C)C", + "cid": 43856, + "name": "Compound_43856", + "mw": 190.29 + }, + { + "smiles": "CN(C)C=NCCC1=CC(=C(C=C1)OC)OC", + "cid": 43857, + "name": "Compound_43857", + "mw": 236.31 + }, + { + "smiles": "CCCCC(C)CO", + "cid": 43858, + "name": "Compound_43858", + "mw": 116.2 + }, + { + "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 43859, + "name": "Compound_43859", + "mw": 391.29 + }, + { + "smiles": "CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N", + "cid": 43860, + "name": "Compound_43860", + "mw": 400.29 + }, + { + "smiles": "CC(=O)C(C)(O)OC", + "cid": 43864, + "name": "Compound_43864", + "mw": 118.13 + }, + { + "smiles": "CCOC(COCCOC)OCC", + "cid": 43865, + "name": "Compound_43865", + "mw": 192.25 + }, + { + "smiles": "CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)CCCC(C)C", + "cid": 43866, + "name": "Compound_43866", + "mw": 400.69 + }, + { + "smiles": "CC(C)CCCC(C)C(C)C", + "cid": 43867, + "name": "Compound_43867", + "mw": 156.31 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCl", + "cid": 43868, + "name": "Compound_43868", + "mw": 274.92 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCCCO)N=O", + "cid": 43869, + "name": "Compound_43869", + "mw": 194.23 + }, + { + "smiles": "C(CCO)CN(CCO)N=O", + "cid": 43870, + "name": "Compound_43870", + "mw": 162.19 + }, + { + "smiles": "C(CCO)CN(CCCO)N=O", + "cid": 43871, + "name": "Compound_43871", + "mw": 176.22 + }, + { + "smiles": "CCCCN(CC(CCO)O)N=O", + "cid": 43872, + "name": "Compound_43872", + "mw": 190.24 + }, + { + "smiles": "CCCCN(CCC(=O)O)N=O", + "cid": 43873, + "name": "Compound_43873", + "mw": 174.2 + }, + { + "smiles": "CC(C)(C)N(CCCC(=O)O)N=O", + "cid": 43874, + "name": "Compound_43874", + "mw": 188.23 + }, + { + "smiles": "CCCCCN(CCCC(=O)O)N=O", + "cid": 43875, + "name": "Compound_43875", + "mw": 202.25 + }, + { + "smiles": "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F", + "cid": 43876, + "name": "Compound_43876", + "mw": 514.59 + }, + { + "smiles": "C1=CC(=CC=C1C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F", + "cid": 43877, + "name": "Compound_43877", + "mw": 388.27 + }, + { + "smiles": "COC1=CC=CC2=C1OC(C2)CNCC=C", + "cid": 43879, + "name": "Compound_43879", + "mw": 219.28 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C=NNC(=O)N", + "cid": 43880, + "name": "Compound_43880", + "mw": 232.07 + }, + { + "smiles": "CNN=CC1=CC=CC=C1CCCl", + "cid": 43881, + "name": "Compound_43881", + "mw": 196.68 + }, + { + "smiles": "CNC(=O)OCC1=C(C(=CC=C1)Cl)Cl", + "cid": 43882, + "name": "Compound_43882", + "mw": 234.08 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)C1=CC=CC=C1C(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43883, + "name": "Compound_43883", + "mw": 590.29 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)C1=CC=C(C=C1)C(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43885, + "name": "Compound_43885", + "mw": 590.29 + }, + { + "smiles": "CC[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 43887, + "name": "Compound_43887", + "mw": 598.35 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)C(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43889, + "name": "Compound_43889", + "mw": 514.19 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)CC(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43891, + "name": "Compound_43891", + "mw": 528.22 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)CCCCC(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43895, + "name": "Compound_43895", + "mw": 570.3 + }, + { + "smiles": "CC[N+](CC)(CC)CCNC(=O)CCC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 43899, + "name": "Compound_43899", + "mw": 626.41 + }, + { + "smiles": "CC[N+](CC)(CC)CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 43903, + "name": "Compound_43903", + "mw": 654.46 + }, + { + "smiles": "CCOC(=O)NCC(C1=CC(=CC=C1)C(F)(F)F)OC", + "cid": 43905, + "name": "Compound_43905", + "mw": 291.27 + }, + { + "smiles": "CC[NH2+]CC(C1=CC=C(C=C1)F)O.[Cl-]", + "cid": 43906, + "name": "Compound_43906", + "mw": 219.69 + }, + { + "smiles": "CCNCC(C1=CC=C(C=C1)F)O", + "cid": 43907, + "name": "Compound_43907", + "mw": 183.23 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C(C[NH3+])O.[Cl-]", + "cid": 43908, + "name": "Compound_43908", + "mw": 241.64 + }, + { + "smiles": "CC[NH2+]CC(C1=CC(=CC=C1)C(F)(F)F)O.[Cl-]", + "cid": 43909, + "name": "Compound_43909", + "mw": 269.69 + }, + { + "smiles": "CCNCC(C1=CC(=CC=C1)C(F)(F)F)O", + "cid": 43910, + "name": "Compound_43910", + "mw": 233.23 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)O)C", + "cid": 43911, + "name": "Compound_43911", + "mw": 226.27 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)CCC(=O)NCC[N+](C)(C)C.[I-].[I-]", + "cid": 43912, + "name": "Compound_43912", + "mw": 542.24 + }, + { + "smiles": "CC[N+](CC)(CC)CCNC(=O)CC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 43914, + "name": "Compound_43914", + "mw": 612.38 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C(=O)C(=[N+]([O-])[O-])C2=O.O.[Na+]", + "cid": 43916, + "name": "Compound_43916", + "mw": 259.19 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3.CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O", + "cid": 43918, + "name": "Compound_43918", + "mw": 927.11 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)NC(=O)C)NCCOC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 43919, + "name": "Compound_43919", + "mw": 418.54 + }, + { + "smiles": "C[N+](C)(C)CCCCCC1=CC=CC=C1.[I-]", + "cid": 43920, + "name": "Compound_43920", + "mw": 333.26 + }, + { + "smiles": "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)F", + "cid": 43922, + "name": "Compound_43922", + "mw": 250.27 + }, + { + "smiles": "CCCCC(CC)CCCC(C)C", + "cid": 43923, + "name": "Compound_43923", + "mw": 184.37 + }, + { + "smiles": "CCCC(C)C(C)CCCC(C)C", + "cid": 43924, + "name": "Compound_43924", + "mw": 184.37 + }, + { + "smiles": "CCC(CC(C)(C)C)CC(C)(C)C", + "cid": 43925, + "name": "Compound_43925", + "mw": 184.37 + }, + { + "smiles": "CCC#C[Si](C)(C)C", + "cid": 43926, + "name": "Compound_43926", + "mw": 126.27 + }, + { + "smiles": "CCCCCCCCC(F)F", + "cid": 43928, + "name": "Compound_43928", + "mw": 164.24 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC", + "cid": 43929, + "name": "Compound_43929", + "mw": 272.35 + }, + { + "smiles": "CNCCC1CCCCC1", + "cid": 43930, + "name": "Compound_43930", + "mw": 141.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CC(=O)O", + "cid": 43931, + "name": "Compound_43931", + "mw": 253.26 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CC[NH3+].[Cl-]", + "cid": 43932, + "name": "Compound_43932", + "mw": 274.75 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)CCN", + "cid": 43933, + "name": "Compound_43933", + "mw": 238.29 + }, + { + "smiles": "CC(C[NH3+])C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3.C(CC(=O)[O-])C(=O)O", + "cid": 43934, + "name": "Compound_43934", + "mw": 370.41 + }, + { + "smiles": "CC(CN)C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3", + "cid": 43935, + "name": "Compound_43935", + "mw": 252.32 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O", + "cid": 43936, + "name": "Compound_43936", + "mw": 336.17 + }, + { + "smiles": "CC(=[N+](C)[O-])C=CC1=CN=C(N1C)[N+](=O)[O-]", + "cid": 43937, + "name": "Compound_43937", + "mw": 224.22 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(N=CC1=O)(C3=CC=CC=C3)OC", + "cid": 43938, + "name": "Compound_43938", + "mw": 325.32 + }, + { + "smiles": "CCCCCCCC(Br)Br", + "cid": 43939, + "name": "Compound_43939", + "mw": 272.02 + }, + { + "smiles": "CCCCCCCCC(Br)Br", + "cid": 43940, + "name": "Compound_43940", + "mw": 286.05 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 43941, + "name": "Compound_43941", + "mw": 580.12 + }, + { + "smiles": "CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)O", + "cid": 43942, + "name": "Compound_43942", + "mw": 515.52 + }, + { + "smiles": "CCCCC(CCCC)C(C)CC", + "cid": 43943, + "name": "Compound_43943", + "mw": 184.37 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC2CN3CCC2CC3", + "cid": 43944, + "name": "Compound_43944", + "mw": 339.42 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCC2CN3CCC2CC3", + "cid": 43945, + "name": "Compound_43945", + "mw": 367.47 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3.O", + "cid": 43946, + "name": "Compound_43946", + "mw": 696.85 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC23CCN(CC2)CC3", + "cid": 43947, + "name": "Compound_43947", + "mw": 339.42 + }, + { + "smiles": "CCO.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCOC2CN3CCC2CC3", + "cid": 43948, + "name": "Compound_43948", + "mw": 443.57 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCOC2CN3CCC2CC3", + "cid": 43949, + "name": "Compound_43949", + "mw": 397.5 + }, + { + "smiles": "COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=CC=C5)OC", + "cid": 43950, + "name": "Compound_43950", + "mw": 418.92 + }, + { + "smiles": "COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC", + "cid": 43951, + "name": "Compound_43951", + "mw": 495.02 + }, + { + "smiles": "COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC", + "cid": 43952, + "name": "Compound_43952", + "mw": 495.02 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC.[Br-]", + "cid": 43953, + "name": "Compound_43953", + "mw": 576.72 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)C6=CC=CC=C6)OC.[Br-]", + "cid": 43955, + "name": "Compound_43955", + "mw": 573.92 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)C=NCCN=CC2=C(C=CC=C2F)[O-])[O-].[Co+2]", + "cid": 43957, + "name": "Compound_43957", + "mw": 361.21 + }, + { + "smiles": "C1=CC(=C(C(=C1)F)C=NCCN=CC2=C(C=CC=C2F)O)O", + "cid": 43958, + "name": "Compound_43958", + "mw": 304.3 + }, + { + "smiles": "CCCN(C(=O)C(=O)N(CCC)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 43959, + "name": "Compound_43959", + "mw": 262.22 + }, + { + "smiles": "C(CO[N+](=O)[O-])N(C(=O)C(=O)N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 43960, + "name": "Compound_43960", + "mw": 356.16 + }, + { + "smiles": "C1=CC=C(C(=C1)CN)SC2=CC=CC=C2CO", + "cid": 43961, + "name": "Compound_43961", + "mw": 245.35 + }, + { + "smiles": "C[NH2+]CCCCOC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]", + "cid": 43962, + "name": "Compound_43962", + "mw": 305.85 + }, + { + "smiles": "CCCC(C)CCCCC(C)(C)C", + "cid": 43963, + "name": "Compound_43963", + "mw": 184.37 + }, + { + "smiles": "CCCCOC(C)CCC", + "cid": 43964, + "name": "Compound_43964", + "mw": 144.26 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", + "cid": 43965, + "name": "Compound_43965", + "mw": 527.85 + }, + { + "smiles": "CCC=CC(C)C(=O)O", + "cid": 43967, + "name": "Compound_43967", + "mw": 128.17 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=NN(C)CCCl", + "cid": 43968, + "name": "Compound_43968", + "mw": 239.75 + }, + { + "smiles": "CCOC(=O)[N-][N+](=O)[O-].[NH4+]", + "cid": 43969, + "name": "Compound_43969", + "mw": 151.12 + }, + { + "smiles": "CCOC(=O)N[N+](=O)[O-]", + "cid": 43970, + "name": "Compound_43970", + "mw": 134.09 + }, + { + "smiles": "CC(CCO)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl", + "cid": 43971, + "name": "Compound_43971", + "mw": 287.77 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCC(CO)N", + "cid": 43972, + "name": "Compound_43972", + "mw": 302.78 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl", + "cid": 43973, + "name": "Compound_43973", + "mw": 356.92 + }, + { + "smiles": "C1CCN(C1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 43974, + "name": "Compound_43974", + "mw": 269.75 + }, + { + "smiles": "C1CN1C2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 43975, + "name": "Compound_43975", + "mw": 241.7 + }, + { + "smiles": "C1COCCN1CCNC2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 43976, + "name": "Compound_43976", + "mw": 328.82 + }, + { + "smiles": "CC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCCCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", + "cid": 43977, + "name": "Compound_43977", + "mw": 435.87 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl", + "cid": 43978, + "name": "Compound_43978", + "mw": 362.94 + }, + { + "smiles": "CCCC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCCCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", + "cid": 43979, + "name": "Compound_43979", + "mw": 463.92 + }, + { + "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl", + "cid": 43980, + "name": "Compound_43980", + "mw": 391.0 + }, + { + "smiles": "CC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCOCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", + "cid": 43981, + "name": "Compound_43981", + "mw": 437.84 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCOCC2)C3=CC(=CC=C3)Cl", + "cid": 43982, + "name": "Compound_43982", + "mw": 364.92 + }, + { + "smiles": "CCCC(=O)C1(CC[NH+](CC1)CCC[NH+]2CCOCC2)C3=CC(=CC=C3)Cl.[Cl-].[Cl-]", + "cid": 43983, + "name": "Compound_43983", + "mw": 465.89 + }, + { + "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCOCC2)C3=CC(=CC=C3)Cl", + "cid": 43984, + "name": "Compound_43984", + "mw": 392.97 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl.Cl.Cl.Cl", + "cid": 43985, + "name": "Compound_43985", + "mw": 487.34 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl", + "cid": 43986, + "name": "Compound_43986", + "mw": 377.96 + }, + { + "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl.Cl.Cl.Cl", + "cid": 43987, + "name": "Compound_43987", + "mw": 515.4 + }, + { + "smiles": "CCCC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl", + "cid": 43988, + "name": "Compound_43988", + "mw": 406.01 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1C)O[Si](CC)(CC)CC", + "cid": 43989, + "name": "Compound_43989", + "mw": 308.49 + }, + { + "smiles": "C1CSC(=NNC(=O)C2=CC=CC=C2)S1", + "cid": 43990, + "name": "Compound_43990", + "mw": 238.34 + }, + { + "smiles": "CC1=C(C=CC(=C1)N)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 43991, + "name": "Compound_43991", + "mw": 256.27 + }, + { + "smiles": "CCC1=CC=CC=C1N=CN(C)C", + "cid": 43992, + "name": "Compound_43992", + "mw": 176.26 + }, + { + "smiles": "CN(C)C=NC1=CC2=C(C=C1)OCO2", + "cid": 43993, + "name": "Compound_43993", + "mw": 192.22 + }, + { + "smiles": "CN(C)C=NC1=CC(=C(C=C1OC)OC)Cl", + "cid": 43994, + "name": "Compound_43994", + "mw": 242.71 + }, + { + "smiles": "CC1=[NH+]C=C(C2=CC(=C(C=C12)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", + "cid": 43995, + "name": "Compound_43995", + "mw": 408.72 + }, + { + "smiles": "CC1=NC=C(C2=CC(=C(C=C12)OC)OC)CC3=CC=C(C=C3)Cl", + "cid": 43996, + "name": "Compound_43996", + "mw": 327.81 + }, + { + "smiles": "CCC1=[NH+]C=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", + "cid": 43997, + "name": "Compound_43997", + "mw": 422.75 + }, + { + "smiles": "CCC1=NC=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl", + "cid": 43998, + "name": "Compound_43998", + "mw": 341.84 + }, + { + "smiles": "CC(C)C1=[NH+]C=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", + "cid": 43999, + "name": "Compound_43999", + "mw": 436.78 + }, + { + "smiles": "CC(C)C1=NC=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl", + "cid": 44000, + "name": "Compound_44000", + "mw": 355.87 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C(=C[NH+]=C2CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OC.[Br-]", + "cid": 44001, + "name": "Compound_44001", + "mw": 484.82 + }, + { + "smiles": "COC1=C(C=C2C(=C1)C(=CN=C2CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OC", + "cid": 44002, + "name": "Compound_44002", + "mw": 403.91 + }, + { + "smiles": "CC1=C(C2=CC(=C(C=C2C=[NH+]1)OC)OC)CC3=CC=C(C=C3)Cl.[Br-]", + "cid": 44003, + "name": "Compound_44003", + "mw": 408.72 + }, + { + "smiles": "CC1=C(C2=CC(=C(C=C2C=N1)OC)OC)CC3=CC=C(C=C3)Cl", + "cid": 44004, + "name": "Compound_44004", + "mw": 327.81 + }, + { + "smiles": "CC=C1CCC(=C1)C", + "cid": 44005, + "name": "Compound_44005", + "mw": 108.18 + }, + { + "smiles": "CCC(C)CCCCC(C)(C)CC", + "cid": 44006, + "name": "Compound_44006", + "mw": 184.37 + }, + { + "smiles": "CCC1CC(=C(C1CC)C(=O)C)C", + "cid": 44007, + "name": "Compound_44007", + "mw": 180.29 + }, + { + "smiles": "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCOCC3", + "cid": 44008, + "name": "Compound_44008", + "mw": 352.46 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3Cl.[Cl-]", + "cid": 44009, + "name": "Compound_44009", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3Cl", + "cid": 44010, + "name": "Compound_44010", + "mw": 277.84 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=CC=C3)Cl.[Cl-]", + "cid": 44011, + "name": "Compound_44011", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=CC=C3)Cl", + "cid": 44012, + "name": "Compound_44012", + "mw": 277.84 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F.[Cl-]", + "cid": 44013, + "name": "Compound_44013", + "mw": 297.85 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F", + "cid": 44014, + "name": "Compound_44014", + "mw": 261.38 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)F.[Cl-]", + "cid": 44015, + "name": "Compound_44015", + "mw": 283.82 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", + "cid": 44017, + "name": "Compound_44017", + "mw": 334.72 + }, + { + "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 44018, + "name": "Compound_44018", + "mw": 298.26 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3.[Cl-]", + "cid": 44019, + "name": "Compound_44019", + "mw": 265.83 + }, + { + "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC=CC=C3.[Cl-]", + "cid": 44021, + "name": "Compound_44021", + "mw": 277.84 + }, + { + "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC=CC=C3", + "cid": 44022, + "name": "Compound_44022", + "mw": 241.38 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", + "cid": 44023, + "name": "Compound_44023", + "mw": 348.74 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 44024, + "name": "Compound_44024", + "mw": 312.28 + }, + { + "smiles": "C[NH2+]CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", + "cid": 44025, + "name": "Compound_44025", + "mw": 332.7 + }, + { + "smiles": "CNCC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 44026, + "name": "Compound_44026", + "mw": 296.24 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=C(C=C(C=C3)Cl)Cl.[Cl-]", + "cid": 44027, + "name": "Compound_44027", + "mw": 334.72 + }, + { + "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=C(C=C(C=C3)Cl)Cl", + "cid": 44028, + "name": "Compound_44028", + "mw": 298.26 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br.[Cl-]", + "cid": 44029, + "name": "Compound_44029", + "mw": 358.75 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br", + "cid": 44030, + "name": "Compound_44030", + "mw": 322.29 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br.[Cl-]", + "cid": 44031, + "name": "Compound_44031", + "mw": 344.72 + }, + { + "smiles": "C[NH2+]C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)C(F)(F)F.[Cl-]", + "cid": 44033, + "name": "Compound_44033", + "mw": 368.27 + }, + { + "smiles": "CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)C(F)(F)F", + "cid": 44034, + "name": "Compound_44034", + "mw": 331.81 + }, + { + "smiles": "C[NH2+]CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 44035, + "name": "Compound_44035", + "mw": 298.26 + }, + { + "smiles": "CNCC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl", + "cid": 44036, + "name": "Compound_44036", + "mw": 261.8 + }, + { + "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 44037, + "name": "Compound_44037", + "mw": 312.28 + }, + { + "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl", + "cid": 44038, + "name": "Compound_44038", + "mw": 275.82 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=CC=C3.[Cl-]", + "cid": 44039, + "name": "Compound_44039", + "mw": 279.86 + }, + { + "smiles": "C(C#C[Hg]C#CCO)O", + "cid": 44041, + "name": "Compound_44041", + "mw": 310.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)F", + "cid": 44042, + "name": "Compound_44042", + "mw": 288.32 + }, + { + "smiles": "C[N+](=CNC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C.[Cl-]", + "cid": 44043, + "name": "Compound_44043", + "mw": 314.77 + }, + { + "smiles": "C[NH+](C)CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]", + "cid": 44045, + "name": "Compound_44045", + "mw": 346.73 + }, + { + "smiles": "CN(C)CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 44046, + "name": "Compound_44046", + "mw": 310.27 + }, + { + "smiles": "CC(C[N+](C)(C)C)OC(=O)C1=CC=CC=C1.[I-]", + "cid": 44050, + "name": "Compound_44050", + "mw": 349.21 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)NC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)Cl", + "cid": 44052, + "name": "Compound_44052", + "mw": 429.66 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)F)C(=O)CCN", + "cid": 44054, + "name": "Compound_44054", + "mw": 358.33 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)Cl)C(=O)CCN", + "cid": 44056, + "name": "Compound_44056", + "mw": 374.78 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)C#N)C(=O)CCN", + "cid": 44058, + "name": "Compound_44058", + "mw": 365.35 + }, + { + "smiles": "C[NH+](C)CC[NH2+]CCC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 44059, + "name": "Compound_44059", + "mw": 355.35 + }, + { + "smiles": "CN(C)CCNCCC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 44060, + "name": "Compound_44060", + "mw": 282.43 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC[NH2+]CCC2=CC3=CC=CC=C3[NH2+]2)C4=CC=CC=C4.[Cl-].[Cl-]", + "cid": 44061, + "name": "Compound_44061", + "mw": 427.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCNCCC2=CC3=CC=CC=C3N2)C4=CC=CC=C4", + "cid": 44062, + "name": "Compound_44062", + "mw": 354.5 + }, + { + "smiles": "C[NH+](C)CC[NH2+]CC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 44063, + "name": "Compound_44063", + "mw": 379.38 + }, + { + "smiles": "CN(C)CCNCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 44064, + "name": "Compound_44064", + "mw": 306.45 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]CC=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-].[Cl-]", + "cid": 44065, + "name": "Compound_44065", + "mw": 407.43 + }, + { + "smiles": "CCN(CC)CCNCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 44066, + "name": "Compound_44066", + "mw": 334.51 + }, + { + "smiles": "C1CC(C(C1)[NH2+]CC=C2C3=CC=CC=C3CCC4=CC=CC=C42)C[NH3+].[Cl-].[Cl-]", + "cid": 44067, + "name": "Compound_44067", + "mw": 405.41 + }, + { + "smiles": "C1CC(C(C1)NCC=C2C3=CC=CC=C3CCC4=CC=CC=C42)CN", + "cid": 44068, + "name": "Compound_44068", + "mw": 332.49 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 44069, + "name": "Compound_44069", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=C(C=C3)Cl)Cl)Cl)Cl", + "cid": 44070, + "name": "Compound_44070", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].[Na+]", + "cid": 44072, + "name": "Compound_44072", + "mw": 383.64 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O", + "cid": 44073, + "name": "Compound_44073", + "mw": 361.66 + }, + { + "smiles": "COC(=O)C[NH+](CC(=O)OC)[C@@H]1CC1[NH+](CC(=O)OC)CC(=O)OC.[Cl-].[Cl-]", + "cid": 44074, + "name": "Compound_44074", + "mw": 433.29 + }, + { + "smiles": "COC(=O)CN(CC(=O)OC)[C@@H]1CC1N(CC(=O)OC)CC(=O)OC", + "cid": 44075, + "name": "Compound_44075", + "mw": 360.36 + }, + { + "smiles": "C1[C@H](C1N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", + "cid": 44076, + "name": "Compound_44076", + "mw": 304.26 + }, + { + "smiles": "C1CC[NH+](C1)CC2CCC3=CC=CC=C3C2=O.[Cl-]", + "cid": 44077, + "name": "Compound_44077", + "mw": 265.78 + }, + { + "smiles": "C1CCN(C1)CC2CCC3=CC=CC=C3C2=O", + "cid": 44078, + "name": "Compound_44078", + "mw": 229.32 + }, + { + "smiles": "CC1=CC2C(C2(C)C)CC1C(=O)C", + "cid": 44079, + "name": "Compound_44079", + "mw": 178.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(=O)CF", + "cid": 44080, + "name": "Compound_44080", + "mw": 196.18 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCC(=O)CF)[N+](=O)[O-]", + "cid": 44081, + "name": "Compound_44081", + "mw": 241.17 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)OCC(=O)CCl)[N+](=O)[O-]", + "cid": 44082, + "name": "Compound_44082", + "mw": 257.63 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(=O)CCl", + "cid": 44083, + "name": "Compound_44083", + "mw": 302.63 + }, + { + "smiles": "COC(COC(=O)C1=CC=CC=C1)(CF)OC", + "cid": 44084, + "name": "Compound_44084", + "mw": 242.25 + }, + { + "smiles": "CC(=O)OCC(=O)CF", + "cid": 44085, + "name": "Compound_44085", + "mw": 134.11 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(CF)O", + "cid": 44086, + "name": "Compound_44086", + "mw": 198.19 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OCC(CBr)O", + "cid": 44087, + "name": "Compound_44087", + "mw": 259.1 + }, + { + "smiles": "COC(=O)C=CCC=CCC1[C@H](C(CC1O)O)C=C[C@H](COC2=CC(=CC=C2)Cl)O", + "cid": 44089, + "name": "Compound_44089", + "mw": 436.93 + }, + { + "smiles": "C1=CC(=CC=C1C(C=O)C#N)Cl", + "cid": 44090, + "name": "Compound_44090", + "mw": 179.61 + }, + { + "smiles": "COC(=O)C=CCC=CCC1[C@H](C(CC1O)O)C=C[C@H](COC2=CC=CC(=C2)C(F)(F)F)O", + "cid": 44091, + "name": "Compound_44091", + "mw": 470.48 + }, + { + "smiles": "CCN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 44092, + "name": "Compound_44092", + "mw": 359.34 + }, + { + "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O", + "cid": 44093, + "name": "Compound_44093", + "mw": 217.29 + }, + { + "smiles": "CCC(CC)C1=CC(=CC=C1)OC(=O)N(C)N=O", + "cid": 44094, + "name": "Compound_44094", + "mw": 250.3 + }, + { + "smiles": "C1CC1C(C2CC2)(C3=CC=C(C=C3)F)O", + "cid": 44095, + "name": "Compound_44095", + "mw": 206.26 + }, + { + "smiles": "C1CC1C(C2CC2)(C3=CC=C(C=C3)Cl)O", + "cid": 44096, + "name": "Compound_44096", + "mw": 222.72 + }, + { + "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N", + "cid": 44097, + "name": "Compound_44097", + "mw": 532.56 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)C", + "cid": 44098, + "name": "Compound_44098", + "mw": 250.25 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(C(=C(C=C23)Cl)Cl)Cl", + "cid": 44101, + "name": "Compound_44101", + "mw": 305.97 + }, + { + "smiles": "C1=C(C=C(C(=C1[NH3+])O)Cl)[N+](=O)[O-].[Cl-]", + "cid": 44102, + "name": "Compound_44102", + "mw": 225.03 + }, + { + "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCCC3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 44103, + "name": "Compound_44103", + "mw": 420.47 + }, + { + "smiles": "CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCCC3", + "cid": 44104, + "name": "Compound_44104", + "mw": 270.38 + }, + { + "smiles": "CCOC(=O)N(CCO)N=O", + "cid": 44105, + "name": "Compound_44105", + "mw": 162.15 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C(C(C=C3)O)O", + "cid": 44106, + "name": "Compound_44106", + "mw": 276.34 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=CC(C3O)O", + "cid": 44107, + "name": "Compound_44107", + "mw": 276.34 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N", + "cid": 44108, + "name": "Compound_44108", + "mw": 356.38 + }, + { + "smiles": "C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)C(=O)O)S(=O)(=O)N", + "cid": 44109, + "name": "Compound_44109", + "mw": 370.41 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)NNS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)O", + "cid": 44110, + "name": "Compound_44110", + "mw": 435.46 + }, + { + "smiles": "C1=CC(=CC=C1N)N.C(=O)(C(=O)O)O", + "cid": 44111, + "name": "Compound_44111", + "mw": 198.18 + }, + { + "smiles": "CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3", + "cid": 44112, + "name": "Compound_44112", + "mw": 380.49 + }, + { + "smiles": "C1=CC(=CC=C1C(=NCCCC(=O)O)C2=C(C=CC(=C2)F)O)Cl", + "cid": 44114, + "name": "Compound_44114", + "mw": 335.76 + }, + { + "smiles": "C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl", + "cid": 44115, + "name": "Compound_44115", + "mw": 334.78 + }, + { + "smiles": "CC(C)NCC(C1=C(C(=C(S1)Cl)Cl)Cl)O", + "cid": 44116, + "name": "Compound_44116", + "mw": 288.63 + }, + { + "smiles": "CC(C)NCC(C1=C(C(=C(S1)Br)Br)Br)O", + "cid": 44117, + "name": "Compound_44117", + "mw": 421.98 + }, + { + "smiles": "C[NH+](C)CCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N.[Cl-]", + "cid": 44118, + "name": "Compound_44118", + "mw": 385.36 + }, + { + "smiles": "CN(C)CCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N", + "cid": 44119, + "name": "Compound_44119", + "mw": 348.9 + }, + { + "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N.[Cl-]", + "cid": 44120, + "name": "Compound_44120", + "mw": 399.39 + }, + { + "smiles": "CN(C)CCCC(C1=CC=CC=C1SC2=CC=C(C=C2)Cl)C(=O)N", + "cid": 44121, + "name": "Compound_44121", + "mw": 362.93 + }, + { + "smiles": "C[NH+](C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl.[Cl-]", + "cid": 44122, + "name": "Compound_44122", + "mw": 368.33 + }, + { + "smiles": "CN(C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl", + "cid": 44123, + "name": "Compound_44123", + "mw": 331.87 + }, + { + "smiles": "C[NH+](C)CCCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl.[Cl-]", + "cid": 44124, + "name": "Compound_44124", + "mw": 382.36 + }, + { + "smiles": "CN(C)CCCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl", + "cid": 44125, + "name": "Compound_44125", + "mw": 345.9 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl)C[NH+](C)C.[Cl-]", + "cid": 44126, + "name": "Compound_44126", + "mw": 396.38 + }, + { + "smiles": "CC(CC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl)CN(C)C", + "cid": 44127, + "name": "Compound_44127", + "mw": 359.92 + }, + { + "smiles": "C[NH+](C)CC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O.[Cl-]", + "cid": 44128, + "name": "Compound_44128", + "mw": 370.35 + }, + { + "smiles": "CN(C)CC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O", + "cid": 44129, + "name": "Compound_44129", + "mw": 333.88 + }, + { + "smiles": "CN(C)CCC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O", + "cid": 44131, + "name": "Compound_44131", + "mw": 347.91 + }, + { + "smiles": "C[NH+](C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31.[Cl-]", + "cid": 44132, + "name": "Compound_44132", + "mw": 352.33 + }, + { + "smiles": "CN(C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31", + "cid": 44133, + "name": "Compound_44133", + "mw": 315.87 + }, + { + "smiles": "C[NH+](C)CCCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31.[Cl-]", + "cid": 44134, + "name": "Compound_44134", + "mw": 366.36 + }, + { + "smiles": "CN(C)CCCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31", + "cid": 44135, + "name": "Compound_44135", + "mw": 329.9 + }, + { + "smiles": "C[N+]1(CCCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C.[Cl-]", + "cid": 44136, + "name": "Compound_44136", + "mw": 366.36 + }, + { + "smiles": "CCOC(=O)N(CCOC(=O)C)N=O", + "cid": 44138, + "name": "Compound_44138", + "mw": 204.18 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC", + "cid": 44139, + "name": "Compound_44139", + "mw": 289.29 + }, + { + "smiles": "CCCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", + "cid": 44140, + "name": "Compound_44140", + "mw": 317.35 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC(C)C", + "cid": 44141, + "name": "Compound_44141", + "mw": 317.35 + }, + { + "smiles": "CCCCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C", + "cid": 44142, + "name": "Compound_44142", + "mw": 331.37 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OCC(C)C", + "cid": 44143, + "name": "Compound_44143", + "mw": 331.37 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OCC3=CC=CC=C3", + "cid": 44144, + "name": "Compound_44144", + "mw": 365.39 + }, + { + "smiles": "C[N+]1(CCC2C1C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C.[Cl-]", + "cid": 44145, + "name": "Compound_44145", + "mw": 352.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC=C5C4=O", + "cid": 44147, + "name": "Compound_44147", + "mw": 280.33 + }, + { + "smiles": "C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC5=CC=C(C=C5)C6NCC=N6", + "cid": 44148, + "name": "Compound_44148", + "mw": 422.49 + }, + { + "smiles": "C1CC2=C(C1)N=C3CCCC3=C2N.O", + "cid": 44149, + "name": "Compound_44149", + "mw": 192.26 + }, + { + "smiles": "C1CC2=C(C1)N=C3CCCC3=C2N", + "cid": 44150, + "name": "Compound_44150", + "mw": 174.25 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCOC(=O)C4=CC=CC=C4", + "cid": 44151, + "name": "Compound_44151", + "mw": 491.93 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)OCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C", + "cid": 44152, + "name": "Compound_44152", + "mw": 505.95 + }, + { + "smiles": "C1=C2C(=CC(=C1Br)Br)C3=CC(=C(C=C23)Br)Br", + "cid": 44153, + "name": "Compound_44153", + "mw": 467.78 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C=C1.Cl", + "cid": 44154, + "name": "Compound_44154", + "mw": 179.65 + }, + { + "smiles": "CC(C)(C)[NH2+]CC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.[Cl-]", + "cid": 44155, + "name": "Compound_44155", + "mw": 340.85 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)[N+](=O)[O-]", + "cid": 44157, + "name": "Compound_44157", + "mw": 366.97 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)N", + "cid": 44158, + "name": "Compound_44158", + "mw": 336.99 + }, + { + "smiles": "CC1=CC=CC=C1CN(C)N=O", + "cid": 44159, + "name": "Compound_44159", + "mw": 164.21 + }, + { + "smiles": "CC1=CC(=CC=C1)CN(C)N=O", + "cid": 44160, + "name": "Compound_44160", + "mw": 164.21 + }, + { + "smiles": "CC1=CC=C(C=C1)CN(C)N=O", + "cid": 44161, + "name": "Compound_44161", + "mw": 164.21 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl", + "cid": 44163, + "name": "Compound_44163", + "mw": 291.99 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)N)N.Cl[Pt](Cl)(Cl)Cl", + "cid": 44164, + "name": "Compound_44164", + "mw": 451.08 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)O", + "cid": 44165, + "name": "Compound_44165", + "mw": 382.53 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=[N+](C=C2)[O-]", + "cid": 44166, + "name": "Compound_44166", + "mw": 258.23 + }, + { + "smiles": "C1=CC(=CC(=C1)NC(=O)C2=C[N+](=CC=C2)[O-])C(=O)O", + "cid": 44167, + "name": "Compound_44167", + "mw": 258.23 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC=[N+](C=C2)[O-]", + "cid": 44168, + "name": "Compound_44168", + "mw": 258.23 + }, + { + "smiles": "C1=CC(=C[N+](=C1)[O-])C(=O)NC2=CC=C(C=C2)C(=O)O", + "cid": 44169, + "name": "Compound_44169", + "mw": 258.23 + }, 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"mw": 645.68 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(N=C(N2)S(=O)(=O)C(C(F)F)(F)F)C3=CC=C(C=C3)F)F", + "cid": 44188, + "name": "Compound_44188", + "mw": 420.33 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C)C1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 44189, + "name": "Compound_44189", + "mw": 498.53 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C)C1(OC2=CC=CC=C2O1)C", + "cid": 44190, + "name": "Compound_44190", + "mw": 306.41 + }, + { + "smiles": "CC(C(F)(F)F)OC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C", + "cid": 44191, + "name": "Compound_44191", + "mw": 320.7 + }, + { + "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC#C", + "cid": 44192, + "name": "Compound_44192", + "mw": 262.7 + }, + { + "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OC3=CC=CC=C3F", + "cid": 44193, + "name": "Compound_44193", + "mw": 318.74 + }, + { + "smiles": "CCOC1=NCC(=O)N(C2=C1C=CC(=C2)Cl)C", + "cid": 44194, + "name": "Compound_44194", + "mw": 252.7 + }, + { + "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)[N+](=O)[O-])C", + "cid": 44195, + "name": "Compound_44195", + "mw": 263.25 + }, + { + "smiles": "CCOC1=NCC(=O)N(C2=C1C=C(C=C2)C)C", + "cid": 44196, + "name": "Compound_44196", + "mw": 232.28 + }, + { + "smiles": "CC[N+](C)(C)CCOCCCCCOCC[N+](C)(C)CC.[I-].[I-]", + "cid": 44197, + "name": "Compound_44197", + "mw": 558.33 + }, + { + "smiles": "CC[N+](CC)(CC)CCOCCCCCOCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 44199, + "name": "Compound_44199", + "mw": 614.44 + }, + { + "smiles": "CC[N+](CC)(CC)CCOCCOCCOCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 44201, + "name": "Compound_44201", + "mw": 616.41 + }, + { + "smiles": "C1C2C1C3=CC=CC=C3C(=NOCCN)C4=CC=CC=C24", + "cid": 44203, + "name": "Compound_44203", + "mw": 278.35 + }, + { + "smiles": "CCN(CC)CC(CN(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 44204, + "name": "Compound_44204", + "mw": 367.54 + }, + { + "smiles": "CC(C)N(CC(CN(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", + "cid": 44205, + "name": "Compound_44205", + "mw": 395.59 + }, + { + "smiles": "CC(C)N(CC(CN(C(C)C)C(C)C)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C", + "cid": 44206, + "name": "Compound_44206", + "mw": 451.7 + }, + { + "smiles": "CN(C)CC(CN1CCOCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44207, + "name": "Compound_44207", + "mw": 381.52 + }, + { + "smiles": "CCN(CC)CC(CN1CCOCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44208, + "name": "Compound_44208", + "mw": 409.57 + }, + { + "smiles": "C1COCCN1CC(CN2CCOCC2)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 44209, + "name": "Compound_44209", + "mw": 423.56 + }, + { + "smiles": "CN(C)CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44210, + "name": "Compound_44210", + "mw": 379.55 + }, + { + "smiles": "CCN(CC)CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44211, + "name": "Compound_44211", + "mw": 407.6 + }, + { + "smiles": "CC(C)N(CC(CN1CCCCC1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C", + "cid": 44212, + "name": "Compound_44212", + "mw": 435.66 + }, + { + "smiles": 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"cid": 44401, + "name": "Compound_44401", + "mw": 312.33 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Br)O.[Cl-]", + "cid": 44402, + "name": "Compound_44402", + "mw": 382.69 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Br)O", + "cid": 44403, + "name": "Compound_44403", + "mw": 346.22 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)Br)C3=CC=CC=C3)O.[Cl-]", + "cid": 44404, + "name": "Compound_44404", + "mw": 382.69 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)Br)C3=CC=CC=C3)O", + "cid": 44405, + "name": "Compound_44405", + "mw": 346.22 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1OC(=C2C3=CC=CC=C3)Br)O.[Cl-]", + "cid": 44406, + "name": "Compound_44406", + "mw": 382.69 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1OC(=C2C3=CC=CC=C3)Br)O", + "cid": 44407, + "name": "Compound_44407", + "mw": 346.22 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O.[Cl-]", + "cid": 44408, + "name": "Compound_44408", + "mw": 338.23 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O", + "cid": 44409, + "name": "Compound_44409", + "mw": 301.77 + }, + { + "smiles": "CC1=NC(=C(N=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC", + "cid": 44410, + "name": "Compound_44410", + "mw": 307.35 + }, + { + "smiles": "CC(=CC(C#C)C1=CC=C(C=C1)O)C", + "cid": 44411, + "name": "Compound_44411", + "mw": 186.25 + }, + { + "smiles": "CCC(O)(Cl)Cl", + "cid": 44412, + "name": "Compound_44412", + "mw": 128.99 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC(C)C4=CC=CC=C4", + "cid": 44413, + "name": "Compound_44413", + "mw": 461.95 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CN(C)C", + "cid": 44414, + "name": "Compound_44414", + "mw": 220.27 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)C)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N.[Cl-]", + "cid": 44415, + "name": "Compound_44415", + "mw": 472.95 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N", + "cid": 44416, + "name": "Compound_44416", + "mw": 436.49 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CNC(=O)C3=CC=NC=C3", + "cid": 44417, + "name": "Compound_44417", + "mw": 251.29 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C1CCNC(=O)C3=CC=NC=C3", + "cid": 44418, + "name": "Compound_44418", + "mw": 279.34 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)O.Cl.Cl", + "cid": 44419, + "name": "Compound_44419", + "mw": 433.83 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)O", + "cid": 44420, + "name": "Compound_44420", + "mw": 360.91 + }, + { + "smiles": "C[NH+](C)CCN1C2=CC=CC=C2C3=C(C1=O)NC4=C3C=C(C=C4)Cl.[Cl-]", + "cid": 44421, + "name": "Compound_44421", + "mw": 376.29 + }, + { + "smiles": "CN(C)CCN1C2=CC=CC=C2C3=C(C1=O)NC4=C3C=C(C=C4)Cl", + "cid": 44422, + "name": "Compound_44422", + "mw": 339.83 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=CC=C1.[Cl-]", + "cid": 44423, + "name": "Compound_44423", + "mw": 287.79 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=CC=C1", + "cid": 44424, + "name": "Compound_44424", + "mw": 251.33 + }, + { + "smiles": "CCC1=CC2=C(CCC(C2=O)C[NH+]3CCOCC3)C=C1.[Cl-]", + "cid": 44425, + "name": "Compound_44425", + "mw": 309.84 + }, + { + "smiles": "CCC1=CC2=C(CCC(C2=O)CN3CCOCC3)C=C1", + "cid": 44426, + "name": "Compound_44426", + "mw": 273.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C5=C(O5)C=C4", + "cid": 44427, + "name": "Compound_44427", + "mw": 242.28 + }, + { + "smiles": "CCN(CC)CCNC(=O)C", + "cid": 44428, + "name": "Compound_44428", + "mw": 158.25 + }, + { + "smiles": "CCCC(=O)NCCN(CC)CC", + "cid": 44429, + "name": "Compound_44429", + "mw": 186.3 + }, + { + "smiles": "CN(C)CCNC(=O)CC1=CC=CC=C1", + "cid": 44430, + "name": "Compound_44430", + "mw": 206.29 + }, + { + "smiles": "CN(C)CCNC(=O)CCCC1=CC=CC=C1", + "cid": 44431, + "name": "Compound_44431", + "mw": 234.34 + }, + { + "smiles": "CC(CC(=O)NCCN(C)C)C1=CC=CC=C1", + "cid": 44432, + "name": "Compound_44432", + "mw": 234.34 + }, + { + "smiles": "CCN(CC)CCNC(=O)CCCC1=CC=CC=C1", + "cid": 44433, + "name": "Compound_44433", + "mw": 262.4 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)NCCN(CC)CC", + "cid": 44434, + "name": "Compound_44434", + "mw": 262.4 + }, + { + "smiles": "CCN(CC)CCNC(=O)CC(C)C1=CC=CC=C1", + "cid": 44435, + "name": "Compound_44435", + "mw": 262.4 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)ON(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)C", + "cid": 44437, + "name": "Compound_44437", + "mw": 449.64 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O.Cl", + "cid": 44438, + "name": "Compound_44438", + "mw": 413.97 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O", + "cid": 44439, + "name": "Compound_44439", + "mw": 377.51 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(CN=C(N)N)O", + "cid": 44442, + "name": "Compound_44442", + "mw": 209.25 + }, + { + "smiles": "CC1=CC=CC=C1OCC(CN=C(N)N)O", + "cid": 44444, + "name": "Compound_44444", + "mw": 223.28 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", + "cid": 44445, + "name": "Compound_44445", + "mw": 321.36 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC(CN=C(N)N)O", + "cid": 44446, + "name": "Compound_44446", + "mw": 223.28 + }, + { + "smiles": "CC1=CC=C(C=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", + "cid": 44447, + "name": "Compound_44447", + "mw": 321.36 + }, + { + "smiles": "CC1=CC=C(C=C1)OCC(CN=C(N)N)O", + "cid": 44448, + "name": "Compound_44448", + "mw": 223.28 + }, + { + "smiles": "C1=CC=C(C=C1)OCOCC(CN=C(N)N)O", + "cid": 44450, + "name": "Compound_44450", + "mw": 239.27 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC(CN=C(N)N)O", + "cid": 44452, + "name": "Compound_44452", + "mw": 239.27 + }, + { + "smiles": "CC1=C(C=CC(=C1)OCC(C[NH2+]C(=[NH2+])N)O)C(C)C.[O-]S(=O)(=O)[O-]", + "cid": 44453, + "name": "Compound_44453", + "mw": 363.44 + }, + { + "smiles": "CC1=C(C=CC(=C1)OCC(CN=C(N)N)O)C(C)C", + "cid": 44454, + "name": "Compound_44454", + "mw": 265.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]", + "cid": 44455, + "name": "Compound_44455", + "mw": 357.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OCC(CN=C(N)N)O", + "cid": 44456, + "name": "Compound_44456", + "mw": 259.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 44457, + "name": "Compound_44457", + "mw": 610.89 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)OC)OC.[Cl-]", + "cid": 44458, + "name": "Compound_44458", + "mw": 243.73 + }, + { + "smiles": "CC(C(Cl)Cl)OC(CCl)CCl", + "cid": 44459, + "name": "Compound_44459", + "mw": 239.96 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@@H]([C@H]5O)O)C=C2", + "cid": 44460, + "name": "Compound_44460", + "mw": 302.33 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@H]([C@@H]5O)O)C=C2", + "cid": 44461, + "name": "Compound_44461", + "mw": 302.33 + }, + { + "smiles": "CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O.Cl", + "cid": 44462, + "name": "Compound_44462", + "mw": 285.81 + }, + { + "smiles": "CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O", + "cid": 44463, + "name": "Compound_44463", + "mw": 249.35 + }, + { + "smiles": "C1=CC=C(C=C1)P(OCC(F)(F)F)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", + "cid": 44464, + "name": "Compound_44464", + "mw": 504.2 + }, + { + "smiles": "CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br", + "cid": 44465, + "name": "Compound_44465", + "mw": 577.93 + }, + { + "smiles": "CCCCCCCCCCSCCCCSCCCCCCCCCC", + "cid": 44467, + "name": "Compound_44467", + "mw": 402.8 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]6[C@H](O6)[C@H]([C@@H]5O)O)C=C2", + "cid": 44468, + "name": "Compound_44468", + "mw": 302.33 + }, + { + "smiles": "C1C[NH+](CCC12CCOCO2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 44469, + "name": "Compound_44469", + "mw": 357.85 + }, + { + "smiles": "C1CN(CCC12CCOCO2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 44470, + "name": "Compound_44470", + "mw": 321.39 + }, + { + "smiles": "CC1COCOC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 44471, + "name": "Compound_44471", + "mw": 371.88 + }, + { + "smiles": "CC1COCOC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 44472, + "name": "Compound_44472", + "mw": 335.42 + }, + { + "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C.C(=O)(C(=O)[O-])O", + "cid": 44473, + "name": "Compound_44473", + "mw": 453.51 + }, + { + "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C", + "cid": 44474, + "name": "Compound_44474", + "mw": 363.47 + }, + { + "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.[Cl-]", + "cid": 44475, + "name": "Compound_44475", + "mw": 480.0 + }, + { + "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 44476, + "name": "Compound_44476", + "mw": 443.53 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C=C2)N)Cl)N", + "cid": 44477, + "name": "Compound_44477", + "mw": 218.69 + }, + { + "smiles": "C1COP(=O)(OC1)N(CCCl)CCCl", + "cid": 44478, + "name": "Compound_44478", + "mw": 262.07 + }, + { + "smiles": "CC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 44479, + "name": "Compound_44479", + "mw": 215.72 + }, + { + "smiles": "CCNC(C)C(C1=CC=CC=C1)O", + "cid": 44480, + "name": "Compound_44480", + "mw": 179.26 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)Cl)O", + "cid": 44481, + "name": "Compound_44481", + "mw": 287.75 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)F)O", + "cid": 44482, + "name": "Compound_44482", + "mw": 271.29 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br)O", + "cid": 44483, + "name": "Compound_44483", + "mw": 332.2 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)F", + "cid": 44484, + "name": "Compound_44484", + "mw": 255.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(N2)C(=O)NO", + "cid": 44485, + "name": "Compound_44485", + "mw": 176.17 + }, + { + "smiles": "CN(C(=O)C1=CC=CC=C1)N=O", + "cid": 44486, + "name": "Compound_44486", + "mw": 164.16 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=CC2=CC=C(O2)[N+](=O)[O-])F", + "cid": 44488, + "name": "Compound_44488", + "mw": 261.21 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 44491, + "name": "Compound_44491", + "mw": 288.22 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-])O", + "cid": 44492, + "name": "Compound_44492", + "mw": 259.22 + }, + { + "smiles": "CC1=C(OC2=C(C(=C(C=C12)OC)OC)OC)C(=O)N3CC[NH+](CC3)C.[Cl-]", + "cid": 44497, + "name": "Compound_44497", + "mw": 384.86 + }, + { + "smiles": "CC1=C(OC2=C(C(=C(C=C12)OC)OC)OC)C(=O)N3CCN(CC3)C", + "cid": 44498, + "name": "Compound_44498", + "mw": 348.4 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)OC)OC)OC)C.[Cl-]", + "cid": 44499, + "name": "Compound_44499", + "mw": 401.89 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)OC)OC)OC)C", + "cid": 44500, + "name": "Compound_44500", + "mw": 365.43 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OC)OCC(C[NH2+]CC(C)C)O.[Cl-]", + "cid": 44501, + "name": "Compound_44501", + "mw": 371.86 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OC)OCC(CNCC(C)C)O", + "cid": 44502, + "name": "Compound_44502", + "mw": 335.4 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OCC(C[NH2+]CC(C)C)O)OC.[Cl-]", + "cid": 44503, + "name": "Compound_44503", + "mw": 371.86 + }, + { + "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OCC(CNCC(C)C)O)OC", + "cid": 44504, + "name": "Compound_44504", + "mw": 335.4 + }, + { + "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(C[NH2+]CC(C)C)O)OC)OC.[Cl-]", + "cid": 44505, + "name": "Compound_44505", + "mw": 401.89 + }, + { + "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(CNCC(C)C)O)OC)OC", + "cid": 44506, + "name": "Compound_44506", + "mw": 365.43 + }, + { + "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(C[NH+]3CCOCC3)O)OC)OC.[Cl-]", + "cid": 44507, + "name": "Compound_44507", + "mw": 415.87 + }, + { + "smiles": "CC1=CC(=O)OC2=C(C(=C(C=C12)OCC(CN3CCOCC3)O)OC)OC", + "cid": 44508, + "name": "Compound_44508", + "mw": 379.41 + }, + { + "smiles": "CC[NH+](CC)CC(COC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)OC)OC)O.[Cl-]", + "cid": 44509, + "name": "Compound_44509", + "mw": 401.89 + }, + { + "smiles": "CCN(CC)CC(COC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)OC)OC)O", + "cid": 44510, + "name": "Compound_44510", + "mw": 365.43 + }, + { + "smiles": "C[N+](C)(C)CCCCC1=CC=CO1.[I-]", + "cid": 44511, + "name": "Compound_44511", + "mw": 309.19 + }, + { + "smiles": "C[N+](C)(CCCCC1=CC=CO1)CC2=CC=CC=C2.[I-]", + "cid": 44513, + "name": "Compound_44513", + "mw": 385.29 + }, + { + "smiles": "CC[N+](C)(C)CCCCCC1=CC=CO1.[I-]", + "cid": 44515, + "name": "Compound_44515", + "mw": 337.25 + }, + { + "smiles": "CC(CCCCC1=CC=CO1)[N+](C)(C)C.[I-]", + "cid": 44517, + "name": "Compound_44517", + "mw": 337.25 + }, + { + "smiles": "CC[N+](C)(C)C(C)CCCCC1=CC=CO1.[I-]", + "cid": 44519, + "name": "Compound_44519", + "mw": 351.27 + }, + { + "smiles": "CC(CCCCC1=CC=CO1)[N+](C)(C)CC2=CC=CC=C2.[I-]", + "cid": 44521, + "name": "Compound_44521", + "mw": 413.34 + }, + { + "smiles": "C[NH+](C)CCCCC1=CC=CO1.[Cl-]", + "cid": 44523, + "name": "Compound_44523", + "mw": 203.71 + }, + { + "smiles": "CN(C)CCCCC1=CC=CO1", + "cid": 44524, + "name": "Compound_44524", + "mw": 167.25 + }, + { + "smiles": "CC(CCCCC1=CC=CO1)[NH+](C)C.[Cl-]", + "cid": 44525, + "name": "Compound_44525", + "mw": 231.77 + }, + { + "smiles": "CC(CCCCC1=CC=CO1)N(C)C", + "cid": 44526, + "name": "Compound_44526", + "mw": 195.31 + }, + { + "smiles": "CCCC[N+](CC)(CCCC)CCCC.[OH-]", + "cid": 44527, + "name": "Compound_44527", + "mw": 231.42 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCN(CC)CC", + "cid": 44529, + "name": "Compound_44529", + "mw": 298.52 + }, + { + "smiles": "CCCCN(CCO)C1=CC=C(C=C1)Br", + "cid": 44530, + "name": "Compound_44530", + "mw": 272.19 + }, + { + "smiles": "CCCCN(CCOCCO)C1=CC=CC=C1", + "cid": 44531, + "name": "Compound_44531", + "mw": 237.34 + }, + { + "smiles": "CC1(C2=CC=CC=C2N(C1=CC=O)CC=O)C", + "cid": 44532, + "name": "Compound_44532", + "mw": 229.28 + }, + { + "smiles": "CC1=CC(=CC(=C1)OC)N", + "cid": 44533, + "name": "Compound_44533", + "mw": 137.18 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Br)[N+](=O)[O-]", + "cid": 44534, + "name": "Compound_44534", + "mw": 247.0 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Br)N", + "cid": 44535, + "name": "Compound_44535", + "mw": 217.02 + }, + { + "smiles": "C1=C(C=C(C(=C1N)[N+](=O)[O-])Br)[N+](=O)[O-]", + "cid": 44536, + "name": "Compound_44536", + "mw": 262.02 + }, + { + "smiles": "CCN(CCC#N)C1=CC(=CC(=C1)NC(=O)C)OCC", + "cid": 44537, + "name": "Compound_44537", + "mw": 275.35 + }, + { + "smiles": "C1=CC2=C(C=C1O)C(=O)C3=C(C=CC(=C3C2=O)N)Br", + "cid": 44538, + "name": "Compound_44538", + "mw": 318.13 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)[N+](C)(C)C.[I-]", + "cid": 44539, + "name": "Compound_44539", + "mw": 320.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O", + "cid": 44541, + "name": "Compound_44541", + "mw": 394.51 + }, + { + "smiles": "CC[NH+](CC)CC(COC1=C(C=C2C(=CC(=O)OC2=C1)C)OC)O.[Cl-]", + "cid": 44543, + "name": "Compound_44543", + "mw": 371.86 + }, + { + "smiles": "CCN(CC)CC(COC1=C(C=C2C(=CC(=O)OC2=C1)C)OC)O", + "cid": 44544, + "name": "Compound_44544", + "mw": 335.4 + }, + { + "smiles": "CC[N+](C)(C)CCCCC1=CC=CO1.[I-]", + "cid": 44545, + "name": "Compound_44545", + "mw": 323.22 + }, + { + "smiles": "CC1=NN=C(S1)[NH2+]CCO.[Cl-]", + "cid": 44547, + "name": "Compound_44547", + "mw": 195.68 + }, + { + "smiles": "CC1=NN=C(S1)NCCO", + "cid": 44548, + "name": "Compound_44548", + "mw": 159.21 + }, + { + "smiles": "C(CSC1=NN=C(S1)N)[NH3+].[Cl-]", + "cid": 44550, + "name": "Compound_44550", + "mw": 212.73 + }, + { + "smiles": "C(CSC1=NN=C(S1)N)N", + "cid": 44551, + "name": "Compound_44551", + "mw": 176.27 + }, + { + "smiles": "CCN(CCC#N)C1=CC(=CC(=C1)NC(=O)C)OC", + "cid": 44552, 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292.52 + }, + { + "smiles": "CCOP(=S)(OCC)SCSC(=S)N(C)C", + "cid": 44560, + "name": "Compound_44560", + "mw": 319.48 + }, + { + "smiles": "C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]", + "cid": 44561, + "name": "Compound_44561", + "mw": 191.95 + }, + { + "smiles": "CC[C@@H](C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O", + "cid": 44562, + "name": "Compound_44562", + "mw": 295.34 + }, + { + "smiles": "C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N.C(C(CO)(CO)N)O", + "cid": 44563, + "name": "Compound_44563", + "mw": 432.77 + }, + { + "smiles": "C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N", + "cid": 44564, + "name": "Compound_44564", + "mw": 311.64 + }, + { + "smiles": "C1=CC=C(C=C1)NN=C(C2=CC(=CC=C2)[N+](=O)[O-])Cl", + "cid": 44565, + "name": "Compound_44565", + "mw": 275.69 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C4=CC=CC=C4)OC)OC", + "cid": 44566, + "name": "Compound_44566", + "mw": 477.58 + }, + { + "smiles": "CCOC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC", + "cid": 44567, + "name": "Compound_44567", + "mw": 445.54 + }, + { + "smiles": "CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N", + "cid": 44568, + "name": "Compound_44568", + "mw": 569.66 + }, + { + "smiles": "CN1C=C(N=C1Cl)[N+](=O)[O-]", + "cid": 44569, + "name": "Compound_44569", + "mw": 161.55 + }, + { + "smiles": "COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br.Cl", + "cid": 44570, + "name": "Compound_44570", + "mw": 346.65 + }, + { + "smiles": "COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br", + "cid": 44571, + "name": "Compound_44571", + "mw": 310.19 + }, + { + "smiles": "C[NH+]1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl.[Cl-]", + "cid": 44572, + "name": "Compound_44572", + "mw": 334.25 + }, + { + "smiles": "CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl", + "cid": 44573, + "name": "Compound_44573", + "mw": 297.79 + }, + { + "smiles": "CC[NH+]1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl.[Cl-]", + "cid": 44574, + "name": "Compound_44574", + "mw": 348.27 + }, + { + "smiles": "CCN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl", + "cid": 44575, + "name": "Compound_44575", + "mw": 311.81 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC[NH+](CC2)CC3=CC4=CC=CC=C4C=C3)Cl)N.[Cl-]", + "cid": 44576, + "name": "Compound_44576", + "mw": 460.41 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC4=CC=CC=C4C=C3)Cl)N", + "cid": 44577, + "name": "Compound_44577", + "mw": 423.94 + }, + { + "smiles": "C1C[NH+](CCC1NC(=O)C2=CC(=CC=C2)Cl)CC3=CC=CC=C3.[Cl-]", + "cid": 44578, + "name": "Compound_44578", + "mw": 365.3 + }, + { + "smiles": "C1CN(CCC1NC(=O)C2=CC(=CC=C2)Cl)CC3=CC=CC=C3", + "cid": 44579, + "name": "Compound_44579", + "mw": 328.84 + }, + { + "smiles": "C1C[NH+](CCC1NC(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3.[Cl-]", + "cid": 44580, + "name": "Compound_44580", + "mw": 345.87 + }, + { + "smiles": "C1CN(CCC1NC(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3", + "cid": 44581, + "name": "Compound_44581", + "mw": 309.41 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", + "cid": 44582, + "name": "Compound_44582", + "mw": 360.88 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3", + "cid": 44583, + "name": "Compound_44583", + "mw": 324.42 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)OC.[Cl-]", + "cid": 44584, + "name": "Compound_44584", + "mw": 417.94 + }, + { + "smiles": "CC(=O)NC1=CC(=C(C=C1)C(=O)NC2CCN(CC2)CC3=CC=CC=C3)OC", + "cid": 44585, + "name": "Compound_44585", + "mw": 381.48 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3.[Cl-]", + "cid": 44586, + "name": "Compound_44586", + "mw": 420.94 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCN(CC2)CC3=CC=CC=C3", + "cid": 44587, + "name": "Compound_44587", + "mw": 384.48 + }, + { + "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)C(=O)C1", + "cid": 44588, + "name": "Compound_44588", + "mw": 246.31 + }, + { + "smiles": "C1=CC=C(C(=C1)CN(CC(CN(CC2=CC=CC=C2O)CC(=O)O)O)CC(=O)O)O", + "cid": 44589, + "name": "Compound_44589", + "mw": 418.45 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC2=C1[NH+]=CC=C2.[Cl-]", + "cid": 44592, + "name": "Compound_44592", + "mw": 252.7 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC2=C1N=CC=C2", + "cid": 44593, + "name": "Compound_44593", + "mw": 216.24 + }, + { + "smiles": "CC1C(OC2=CC=CC=C2O1)CCO", + "cid": 44594, + "name": "Compound_44594", + "mw": 194.23 + }, + { + "smiles": "CCCCC(C)(C)NC", + "cid": 44595, + "name": "Compound_44595", + "mw": 129.25 + }, + { + "smiles": "CC(C)CCC(C)NC", + "cid": 44596, + "name": "Compound_44596", + "mw": 129.25 + }, + { + "smiles": "CC1=CC(=S)SSC(=C1)C2=CC=CC=C2", + "cid": 44597, + "name": "Compound_44597", + "mw": 250.41 + }, + { + "smiles": "C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl.Cl", + "cid": 44599, + "name": "Compound_44599", + "mw": 250.12 + }, + { + "smiles": "C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl", + "cid": 44600, + "name": "Compound_44600", + "mw": 213.66 + }, + { + "smiles": "C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl.Cl", + "cid": 44601, + "name": "Compound_44601", + "mw": 250.12 + }, + { + "smiles": "C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl", + "cid": 44602, + "name": "Compound_44602", + "mw": 213.66 + }, + { + "smiles": "COC1=C(C(=C(C=C1OC2=C(C=C(C=C2)Cl)Cl)Cl)Cl)Cl", + "cid": 44603, + "name": "Compound_44603", + "mw": 372.46 + }, + { + "smiles": "CCOCC(COC1=CC=CC=C1)OC(=O)CCC(=O)O", + "cid": 44604, + "name": "Compound_44604", + "mw": 296.32 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)NC2=CC=CC=C2", + "cid": 44605, + "name": "Compound_44605", + "mw": 276.38 + }, + { + "smiles": "C1=CC(=CC=C1O)SC(=O)N", + "cid": 44606, + "name": "Compound_44606", + "mw": 169.2 + }, + { + "smiles": "CC1=CC=CC=C1OCC(C)OC(=O)N", + "cid": 44607, + "name": "Compound_44607", + "mw": 209.24 + }, + { + "smiles": "CC1=CC=CC=C1OCCCOC(=O)N", + "cid": 44608, + "name": "Compound_44608", + "mw": 209.24 + }, + { + "smiles": "CC(C)NCOC(=O)NC1=CC(=CC=C1)Cl", + "cid": 44609, + "name": "Compound_44609", + "mw": 242.71 + }, + { + "smiles": "CCN1CCC(C1)OC(=O)NC2=C(C=CC(=C2)C)Cl", + "cid": 44610, + "name": "Compound_44610", + "mw": 282.77 + }, + { + "smiles": "CC1=CC(=CC(=C1NC(=O)O)C)OC(=O)NC", + "cid": 44611, + "name": "Compound_44611", + "mw": 238.24 + }, + { + "smiles": "CCCCN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", + "cid": 44612, + "name": "Compound_44612", + "mw": 274.8 + }, + { + "smiles": "CCCCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", + "cid": 44613, + "name": "Compound_44613", + "mw": 238.33 + }, + { + "smiles": "CCOC1=C(C=C2C(=C1)C3=C([NH2+]2)CCCC3)N.[Cl-]", + "cid": 44614, + "name": "Compound_44614", + "mw": 266.77 + }, + { + "smiles": "CCOC1=C(C=C2C(=C1)C3=C(N2)CCCC3)N", + "cid": 44615, + "name": "Compound_44615", + "mw": 230.31 + }, + { + "smiles": "CCN1C2=C(CCCC2)C3=C1C=CC(=C3)[NH3+].[Cl-]", + "cid": 44616, + "name": "Compound_44616", + "mw": 250.77 + }, + { + "smiles": "CCN1C2=C(CCCC2)C3=C1C=CC(=C3)N", + "cid": 44617, + "name": "Compound_44617", + "mw": 214.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)[NH3+].[Cl-]", + "cid": 44618, + "name": "Compound_44618", + "mw": 218.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)N", + "cid": 44619, + "name": "Compound_44619", + "mw": 182.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)[NH3+].[Cl-]", + "cid": 44620, + "name": "Compound_44620", + "mw": 218.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)N", + "cid": 44621, + "name": "Compound_44621", + "mw": 182.23 + }, + { + "smiles": "CN1C2=C(CCCC2)C3=C1C=C(C=C3)[NH3+].[Cl-]", + "cid": 44622, + "name": "Compound_44622", + "mw": 236.75 + }, + { + "smiles": "CN1C2=C(CCCC2)C3=C1C=C(C=C3)N", + "cid": 44623, + "name": "Compound_44623", + "mw": 200.28 + }, + { + "smiles": "C1C[N+]2(CCC1CC2)COC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", + "cid": 44624, + "name": "Compound_44624", + "mw": 416.36 + }, + { + "smiles": "CCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44626, + "name": "Compound_44626", + "mw": 431.02 + }, + { + "smiles": "CCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44628, + "name": "Compound_44628", + "mw": 416.99 + }, + { + "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44630, + "name": "Compound_44630", + "mw": 388.94 + }, + { + "smiles": "CCCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", + "cid": 44632, + "name": "Compound_44632", + "mw": 489.5 + }, + { + "smiles": "CC(C)CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", + "cid": 44634, + "name": "Compound_44634", + "mw": 475.47 + }, + { + "smiles": "CC(C)[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44636, + "name": "Compound_44636", + "mw": 402.97 + }, + { + "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44638, + "name": "Compound_44638", + "mw": 374.91 + }, + { + "smiles": "CCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Br-]", + "cid": 44640, + "name": "Compound_44640", + "mw": 447.42 + }, + { + "smiles": "CCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[Cl-]", + "cid": 44642, + "name": "Compound_44642", + "mw": 402.97 + }, + { + "smiles": "C[N+](C)(CCOCC[N+](C)(C)CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 44643, + "name": "Compound_44643", + "mw": 413.43 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCCCCCCCC[NH+]3CCC4=CC=CC=C4C3.[Cl-].[Cl-]", + "cid": 44645, + "name": "Compound_44645", + "mw": 477.56 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCCCCCCCCCN3CCC4=CC=CC=C4C3", + "cid": 44646, + "name": "Compound_44646", + "mw": 404.64 + }, + { + "smiles": "C1C[NH+](CC2=CC=CC=C21)CCCCCCC[NH+]3CCC4=CC=CC=C4C3.[Cl-].[Cl-]", + "cid": 44647, + "name": "Compound_44647", + "mw": 435.48 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CCCCCCCN3CCC4=CC=CC=C4C3", + "cid": 44648, + "name": "Compound_44648", + "mw": 362.56 + }, + { + "smiles": "CCOC(=O)CC(=O)OC(C(Cl)(Cl)Cl)Br", + "cid": 44649, + "name": "Compound_44649", + "mw": 342.4 + }, + { + "smiles": "CC(C(C)SCCCl)SCCCl", + "cid": 44650, + "name": "Compound_44650", + "mw": 247.26 + }, + { + "smiles": "C(CC([N+](=O)[O-])Cl)CF", + "cid": 44651, + "name": "Compound_44651", + "mw": 155.56 + }, + { + "smiles": "CCC(CN(C)C)N", + "cid": 44652, + "name": "Compound_44652", + "mw": 116.21 + }, + { + "smiles": "CCCC(COC(=O)N)C(C)OC(=O)N", + "cid": 44653, + "name": "Compound_44653", + "mw": 218.25 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)N[NH3+].[Cl-]", + "cid": 44655, + "name": "Compound_44655", + "mw": 200.71 + }, + { + "smiles": "CC(C1=CC=CC=C1)C(C)NN", + "cid": 44656, + "name": "Compound_44656", + "mw": 164.25 + }, + { + "smiles": "CSC(=O)CC(CF)O", + "cid": 44657, + "name": "Compound_44657", + "mw": 152.19 + }, + { + "smiles": "CSC(=O)CCCF", + "cid": 44658, + "name": "Compound_44658", + "mw": 136.19 + }, + { + "smiles": "CCC(C)(N=C(N)N)SS(=O)(=O)O", + "cid": 44659, + "name": "Compound_44659", + "mw": 227.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(C(CC([N+](=O)[O-])([N+](=O)[O-])Br)O)O", + "cid": 44660, + "name": "Compound_44660", + "mw": 335.11 + }, + { + "smiles": "CC[NH+]1C2=C(CCCC2)C3=C1C(=CC=C3)N.[Cl-]", + "cid": 44663, + "name": "Compound_44663", + "mw": 250.77 + }, + { + "smiles": "CCN1C2=C(CCCC2)C3=C1C(=CC=C3)N", + "cid": 44664, + "name": "Compound_44664", + "mw": 214.31 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)[NH3+])C3=CC=CC=C31.[Cl-]", + "cid": 44665, + "name": "Compound_44665", + "mw": 232.71 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", + "cid": 44666, + "name": "Compound_44666", + "mw": 196.25 + }, + { + "smiles": "C1=CC2=C(C=C1F)SC(=O)N2", + "cid": 44667, + "name": "Compound_44667", + "mw": 169.18 + }, + { + "smiles": "C1CNCCC1CCC2=CNC3=CC=CC=C32", + "cid": 44668, + "name": "Compound_44668", + "mw": 228.34 + }, + { + "smiles": "CCCC(=O)NCCC1=C2C=C(C(=CC2=NC1)Cl)OC", + "cid": 44669, + "name": "Compound_44669", + "mw": 294.78 + }, + { + "smiles": "CCCC(=O)C(C(=O)C)C(=O)OCC", + "cid": 44670, + "name": "Compound_44670", + "mw": 200.23 + }, + { + "smiles": "CCOC(=O)CCCC(C)F", + "cid": 44671, + "name": "Compound_44671", + "mw": 162.2 + }, + { + "smiles": "CC(CCCC(=O)OCCF)F", + "cid": 44672, + "name": "Compound_44672", + "mw": 180.19 + }, + { + "smiles": "CCCC(C(C)(C)N)O", + "cid": 44673, + "name": "Compound_44673", + "mw": 131.22 + }, + { + "smiles": "CCC(C(C(C)C)O)N", + "cid": 44674, + "name": "Compound_44674", + "mw": 131.22 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)O.[Cl-]", + "cid": 44675, + "name": "Compound_44675", + "mw": 347.93 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)O", + "cid": 44676, + "name": "Compound_44676", + "mw": 311.47 + }, + { + "smiles": "CCC(C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.[Cl-]", + "cid": 44677, + "name": "Compound_44677", + "mw": 389.97 + }, + { + "smiles": "CCC(C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C", + "cid": 44678, + "name": "Compound_44678", + "mw": 353.51 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)OC(=O)CC.[Cl-]", + "cid": 44679, + "name": "Compound_44679", + "mw": 403.99 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)OC(=O)CC", + "cid": 44680, + "name": "Compound_44680", + "mw": 367.53 + }, + { + "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O.[Cl-]", + "cid": 44681, + "name": "Compound_44681", + "mw": 375.94 + }, + { + "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O", + "cid": 44682, + "name": "Compound_44682", + "mw": 339.48 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Br-]", + "cid": 44683, + "name": "Compound_44683", + "mw": 390.37 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[N+](C)(C)C.[Cl-]", + "cid": 44684, + "name": "Compound_44684", + "mw": 359.94 + }, + { + "smiles": "CCC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44686, + "name": "Compound_44686", + "mw": 337.46 + }, + { + "smiles": "CCC(=O)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 44687, + "name": "Compound_44687", + "mw": 373.92 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN3CCCC3", + "cid": 44688, + "name": "Compound_44688", + "mw": 335.49 + }, + { + "smiles": "CCCCC(CC)CNCC(C)(C)[N+](=O)[O-]", + "cid": 44689, + "name": "Compound_44689", + "mw": 230.35 + }, + { + "smiles": "CC(CCCC(C)(C)OC)[NH2+]C.[Cl-]", + "cid": 44690, + "name": "Compound_44690", + "mw": 209.76 + }, + { + "smiles": "CC(CCCC(C)(C)OC)NC", + "cid": 44691, + "name": "Compound_44691", + "mw": 173.3 + }, + { + "smiles": "CCCCC(C[NH3+])C1=CC=CC=C1.[Cl-]", + "cid": 44692, + "name": "Compound_44692", + "mw": 213.75 + }, + { + "smiles": "CCCCC(CN)C1=CC=CC=C1", + "cid": 44693, + "name": "Compound_44693", + "mw": 177.29 + }, + { + "smiles": "CCCC(CCC)C(C)[NH3+].[Cl-]", + "cid": 44694, + "name": "Compound_44694", + "mw": 179.73 + }, + { + "smiles": "CCCC(CCC)C(C)N", + "cid": 44695, + "name": "Compound_44695", + "mw": 143.27 + }, + { + "smiles": "CC(C)CCCC(C)[NH2+]C.[Cl-]", + "cid": 44696, + "name": "Compound_44696", + "mw": 179.73 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N(CCCl)CCCl", + "cid": 44698, + "name": "Compound_44698", + "mw": 413.31 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CCCOCCl)C", + "cid": 44699, + "name": "Compound_44699", + "mw": 234.68 + }, + { + "smiles": "CCN(C1=CC=CC2=CC=CC=C21)C(=O)OCC", + "cid": 44700, + "name": "Compound_44700", + "mw": 243.31 + }, + { + "smiles": "C[NH2+]C1CCCC2=C1C(=C(C=C2)O)O.[I-]", + "cid": 44701, + "name": "Compound_44701", + "mw": 321.16 + }, + { + "smiles": "CNC1CCCC2=C1C(=C(C=C2)O)O", + "cid": 44702, + "name": "Compound_44702", + "mw": 193.25 + }, + { + "smiles": "CCC1CCC2=C(C1(C)CC[NH+](C)C)C=C(C=C2)OC.[Cl-]", + "cid": 44703, + "name": "Compound_44703", + "mw": 311.9 + }, + { + "smiles": "CCC1CCC2=C(C1(C)CCN(C)C)C=C(C=C2)OC", + "cid": 44704, + "name": "Compound_44704", + "mw": 275.44 + }, + { + "smiles": "CCCC1(CCCC2=C1C=C(C=C2)OC)CC[NH+](C)C.[Cl-]", + "cid": 44705, + "name": "Compound_44705", + "mw": 311.9 + }, + { + "smiles": "CCCC1(CCCC2=C1C=C(C=C2)OC)CCN(C)C", + "cid": 44706, + "name": "Compound_44706", + "mw": 275.44 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C21)CC[NH+](C)C.[Cl-]", + "cid": 44707, + "name": "Compound_44707", + "mw": 253.82 + }, + { + "smiles": "CC1(CCCC2=CC=CC=C21)CCN(C)C", + "cid": 44708, + "name": "Compound_44708", + "mw": 217.36 + }, + { + "smiles": "CC1CCC2=C(C1(C)CC[NH+](C)C)C=C(C=C2)OC.[Br-]", + "cid": 44709, + "name": "Compound_44709", + "mw": 342.32 + }, + { + "smiles": "CC1CCC2=C(C1(C)CCN(C)C)C=C(C=C2)OC", + "cid": 44710, + "name": "Compound_44710", + "mw": 261.41 + }, + { + "smiles": "CC1CCC2=CC=CC=C2C1(C)CC[NH+](C)C.[Cl-]", + "cid": 44711, + "name": "Compound_44711", + "mw": 267.84 + }, + { + "smiles": "CC1CCC2=CC=CC=C2C1(C)CCN(C)C", + "cid": 44712, + "name": "Compound_44712", + "mw": 231.38 + }, + { + "smiles": "CN(C)CC(C1=CC=CC2=C1C=C(C=C2)OC)O", + "cid": 44713, + "name": "Compound_44713", + "mw": 245.32 + }, + { + "smiles": "COC1=CC2=C(C=CC=C2C(CN3CCCCC3)O)C=C1", + "cid": 44714, + "name": "Compound_44714", + "mw": 285.39 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC=CC3=CC=CC=C32)O", + "cid": 44715, + "name": "Compound_44715", + "mw": 255.36 + }, + { + "smiles": "COC1=CC=CC2=C1CCCC2C([NH3+])O.[Cl-]", + "cid": 44716, + "name": "Compound_44716", + "mw": 243.73 + }, + { + "smiles": "COC1=CC=CC2=C1CCCC2C(N)O", + "cid": 44717, + "name": "Compound_44717", + "mw": 207.27 + }, + { + "smiles": "C[NH+](C)C(C1CCCC2=C1C=CC(=C2OC)Cl)O.[Br-]", + "cid": 44718, + "name": "Compound_44718", + "mw": 350.68 + }, + { + "smiles": "CN(C)C(C1CCCC2=C1C=CC(=C2OC)Cl)O", + "cid": 44719, + "name": "Compound_44719", + "mw": 269.77 + }, + { + "smiles": "C[NH+](C)C(C1CCCC2=C1C=CC=C2OC)O.[Cl-]", + "cid": 44720, + "name": "Compound_44720", + "mw": 271.79 + }, + { + "smiles": "CN(C)C(C1CCCC2=C1C=CC=C2OC)O", + "cid": 44721, + "name": "Compound_44721", + "mw": 235.33 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+]3CCCC3.[Cl-]", + "cid": 44722, + "name": "Compound_44722", + "mw": 374.93 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)N3CCCC3", + "cid": 44723, + "name": "Compound_44723", + "mw": 338.47 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[Hg+2]", + "cid": 44724, + "name": "Compound_44724", + "mw": 627.06 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]", + "cid": 44725, + "name": "Compound_44725", + "mw": 504.67 + }, + { + "smiles": "CNC(=O)[C@]1(CC[C@H](C2=CC=CC=C21)[NH+](C)C)C3=CC=CC=C3.[Cl-]", + "cid": 44726, + "name": "Compound_44726", + "mw": 344.89 + }, + { + "smiles": "CNC(=O)[C@]1(CC[C@H](C2=CC=CC=C21)N(C)C)C3=CC=CC=C3", + "cid": 44727, + "name": "Compound_44727", + "mw": 308.43 + }, + { + "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N.[Cl-]", + "cid": 44728, + "name": "Compound_44728", + "mw": 330.86 + }, + { + "smiles": "CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N", + "cid": 44729, + "name": "Compound_44729", + "mw": 294.4 + }, + { + "smiles": "CN(C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N", + "cid": 44731, + "name": "Compound_44731", + "mw": 294.4 + }, + { + "smiles": "CC[NH+](CC1=CC=CC=C1)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", + "cid": 44732, + "name": "Compound_44732", + "mw": 354.88 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)C(=N)C2=CC=C(C3=CC=CC=C32)OC", + "cid": 44733, + "name": "Compound_44733", + "mw": 318.42 + }, + { + "smiles": "CCC(C)[NH+](C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", + "cid": 44734, + "name": "Compound_44734", + "mw": 362.95 + }, + { + "smiles": "CCC(C)N(C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", + "cid": 44735, + "name": "Compound_44735", + "mw": 326.48 + }, + { + "smiles": "CCC(C)[NH+](C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44736, + "name": "Compound_44736", + "mw": 348.92 + }, + { + "smiles": "CCC(C)N(C(C)CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44737, + "name": "Compound_44737", + "mw": 312.46 + }, + { + "smiles": "CCCCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](C)C.[Cl-]", + "cid": 44738, + "name": "Compound_44738", + "mw": 306.84 + }, + { + "smiles": "CCCCOC1=CC=C(C2=CC=CC=C21)C(=N)N(C)C", + "cid": 44739, + "name": "Compound_44739", + "mw": 270.38 + }, + { + "smiles": "CCCC[NH+](C1=CC=C(C=C1)OC)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", + "cid": 44740, + "name": "Compound_44740", + "mw": 398.93 + }, + { + "smiles": "CCCCN(C1=CC=C(C=C1)OC)C(=N)C2=CC=C(C3=CC=CC=C32)OC", + "cid": 44741, + "name": "Compound_44741", + "mw": 362.47 + }, + { + "smiles": "CCCC[NH+](CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", + "cid": 44742, + "name": "Compound_44742", + "mw": 362.95 + }, + { + "smiles": "CCCCN(CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", + "cid": 44743, + "name": "Compound_44743", + "mw": 326.48 + }, + { + "smiles": "CCCC[NH+](CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44744, + "name": "Compound_44744", + "mw": 348.92 + }, + { + "smiles": "CCCCN(CCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44745, + "name": "Compound_44745", + "mw": 312.46 + }, + { + "smiles": "CC[NH+](CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44746, + "name": "Compound_44746", + "mw": 292.81 + }, + { + "smiles": "CCN(CC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44747, + "name": "Compound_44747", + "mw": 256.35 + }, + { + "smiles": "CCCCCC[NH+](CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44748, + "name": "Compound_44748", + "mw": 405.03 + }, + { + "smiles": "CCCCCCN(CCCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44749, + "name": "Compound_44749", + "mw": 368.57 + }, + { + "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CC(C)C)CC(C)C.[Cl-]", + "cid": 44750, + "name": "Compound_44750", + "mw": 362.95 + }, + { + "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CC(C)C)CC(C)C", + "cid": 44751, + "name": "Compound_44751", + "mw": 326.48 + }, + { + "smiles": "CC(C)C[NH+](CC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44752, + "name": "Compound_44752", + "mw": 348.92 + }, + { + "smiles": "CC(C)CN(CC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44753, + "name": "Compound_44753", + "mw": 312.46 + }, + { + "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)[NH+](CCC(C)C)CCC(C)C.[Cl-]", + "cid": 44754, + "name": "Compound_44754", + "mw": 391.0 + }, + { + "smiles": "CCOC1=CC=C(C2=CC=CC=C21)C(=N)N(CCC(C)C)CCC(C)C", + "cid": 44755, + "name": "Compound_44755", + "mw": 354.54 + }, + { + "smiles": "CC(C)CC[NH+](CCC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44756, + "name": "Compound_44756", + "mw": 376.97 + }, + { + "smiles": "CC(C)CCN(CCC(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44757, + "name": "Compound_44757", + "mw": 340.51 + }, + { + "smiles": "CC(C)[NH+](C(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 44758, + "name": "Compound_44758", + "mw": 320.86 + }, + { + "smiles": "CC(C)N(C(C)C)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 44759, + "name": "Compound_44759", + "mw": 284.4 + }, + { + "smiles": "CN(CC1=CC=CC=C1)S(=O)(=O)C2=C3C(CCCC3=C(C=C2)OC)[NH+]4CCCC4.[Cl-]", + "cid": 44760, + "name": "Compound_44760", + "mw": 451.03 + }, + { + "smiles": "CN(CC1=CC=CC=C1)S(=O)(=O)C2=C3C(CCCC3=C(C=C2)OC)N4CCCC4", + "cid": 44761, + "name": "Compound_44761", + "mw": 414.57 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)S(=O)[O-])C(=C1)SSSC3=CC=CC4=C3C=C(C=C4)S(=O)[O-].[Na+].[Na+]", + "cid": 44762, + "name": "Compound_44762", + "mw": 522.63 + }, + { + "smiles": "C1=CC2=C(C=C(C=C2)S(=O)O)C(=C1)SSSC3=CC=CC4=C3C=C(C=C4)S(=O)O", + "cid": 44763, + "name": "Compound_44763", + "mw": 478.66 + }, + { + "smiles": "C[NH+](C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)N(C)C.[Cl-]", + "cid": 44764, + "name": "Compound_44764", + "mw": 358.91 + }, + { + "smiles": "C1CC[NH+](CC1)NCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 44766, + "name": "Compound_44766", + "mw": 390.91 + }, + { + "smiles": "C1CCN(CC1)NCCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 44767, + "name": "Compound_44767", + "mw": 354.45 + }, + { + "smiles": "C(C(C(CO)Cl)Cl)O", + "cid": 44768, + "name": "Compound_44768", + "mw": 159.01 + }, + { + "smiles": "CNS(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+]3CCCC3.[Cl-]", + "cid": 44769, + "name": "Compound_44769", + "mw": 360.91 + }, + { + "smiles": "CNS(=O)(=O)C1=C2C(CCCC2=C(C=C1)OC)N3CCCC3", + "cid": 44770, + "name": "Compound_44770", + "mw": 324.45 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC(=CC=C3)Cl)CC2.[Cl-]", + "cid": 44771, + "name": "Compound_44771", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC(=CC=C3)Cl)CC2", + "cid": 44772, + "name": "Compound_44772", + "mw": 277.84 + }, + { + "smiles": "C1=CC(=CC2=C1C=CC(=C2)C(=N)N)C(=N)N", + "cid": 44773, + "name": "Compound_44773", + "mw": 212.26 + }, + { + "smiles": "CCCC(C)(CC)[NH2+]C.[Cl-]", + "cid": 44774, + "name": "Compound_44774", + "mw": 165.71 + }, + { + "smiles": "CCCC(C)(CC)NC", + "cid": 44775, + "name": "Compound_44775", + "mw": 129.25 + }, + { + "smiles": "C1=C(NC=N1)CC(C(=O)S)N", + "cid": 44776, + "name": "Compound_44776", + "mw": 171.22 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Cl-]", + "cid": 44777, + "name": "Compound_44777", + "mw": 345.91 + }, + { + "smiles": "CCNC(=O)C(C1=CC=CO1)O", + "cid": 44778, + "name": "Compound_44778", + "mw": 169.18 + }, + { + "smiles": "CCC(=NC(=O)C)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl", + "cid": 44779, + "name": "Compound_44779", + "mw": 386.97 + }, + { + "smiles": "CCC(=NC(=O)C)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 44780, + "name": "Compound_44780", + "mw": 350.51 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)Cl.[Cl-]", + "cid": 44781, + "name": "Compound_44781", + "mw": 366.38 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)Cl", + "cid": 44782, + "name": "Compound_44782", + "mw": 329.92 + }, + { + "smiles": "CC(=O)C(C)(CCC(=O)OCC=C)CCC(=O)OCC=C", + "cid": 44783, + "name": "Compound_44783", + "mw": 296.36 + }, + { + "smiles": "CCCC(CC(C)OC(=O)N)OC(=O)N", + "cid": 44784, + "name": "Compound_44784", + "mw": 218.25 + }, + { + "smiles": "CCC(C(=NO)CC)C(=NO)CC", + "cid": 44785, + "name": "Compound_44785", + "mw": 186.25 + }, + { + "smiles": "CC(CC(C#N)O)CC(C)(C)C", + "cid": 44786, + "name": "Compound_44786", + "mw": 169.27 + }, + { + "smiles": "C(CCCN)CCCS", + "cid": 44787, + "name": "Compound_44787", + "mw": 147.29 + }, + { + "smiles": "CCCCC(CC)C(C(=O)O)O", + "cid": 44788, + "name": "Compound_44788", + "mw": 174.24 + }, + { + "smiles": "CC(CC(C)[NH2+]C)CC(C)(C)O.[Cl-]", + "cid": 44789, + "name": "Compound_44789", + "mw": 209.76 + }, + { + "smiles": "CC(CC(C)NC)CC(C)(C)O", + "cid": 44790, + "name": "Compound_44790", + "mw": 173.3 + }, + { + "smiles": "CC(CCC(C)(C)O)C(C)[NH2+]C.[Cl-]", + "cid": 44791, + "name": "Compound_44791", + "mw": 209.76 + }, + { + "smiles": "CC(CCC(C)(C)O)C(C)NC", + "cid": 44792, + "name": "Compound_44792", + "mw": 173.3 + }, + { + "smiles": "CCC(=O)C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 44793, + "name": "Compound_44793", + "mw": 345.91 + }, + { + "smiles": "CCC(=O)C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 44794, + "name": "Compound_44794", + "mw": 309.45 + }, + { + "smiles": "CCC(=O)C(CC(C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 44795, + "name": "Compound_44795", + "mw": 359.94 + }, + { + "smiles": "CCC(=O)C(CCCN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44797, + "name": "Compound_44797", + "mw": 335.49 + }, + { + "smiles": "CCCCCCC(=O)C1=CC=C(C=C1)N", + "cid": 44799, + "name": "Compound_44799", + "mw": 205.3 + }, + { + "smiles": "CCCC(CCC)[NH+](CC)CC.[Cl-]", + "cid": 44802, + "name": "Compound_44802", + "mw": 207.79 + }, + { + "smiles": "CCCC(CCC)N(CC)CC", + "cid": 44803, + "name": "Compound_44803", + "mw": 171.33 + }, + { + "smiles": "CCCC(CCC)[NH+](C)C.[Cl-]", + "cid": 44804, + "name": "Compound_44804", + "mw": 179.73 + }, + { + "smiles": "CCCC(CCC)N(C)C", + "cid": 44805, + "name": "Compound_44805", + "mw": 143.27 + }, + { + "smiles": "CCCC(CCC)[NH+](CCC)CCC.[Cl-]", + "cid": 44806, + "name": "Compound_44806", + "mw": 235.84 + }, + { + "smiles": "CCCC(CCC)N(CCC)CCC", + "cid": 44807, + "name": "Compound_44807", + "mw": 199.38 + }, + { + "smiles": "CCCCC(CC)NC", + "cid": 44808, + "name": "Compound_44808", + "mw": 129.25 + }, + { + "smiles": "CCC(C)CCC(C)C[NH2+]C(C)CCCCC(C)[NH2+]CC(C)CCC(C)CC.[Cl-].[Cl-]", + "cid": 44809, + "name": "Compound_44809", + "mw": 469.67 + }, + { + "smiles": "CCC(C)CCC(C)CNC(C)CCCCC(C)NCC(C)CCC(C)CC", + "cid": 44810, + "name": "Compound_44810", + "mw": 396.75 + }, + { + "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C.[Cl-]", + "cid": 44811, + "name": "Compound_44811", + "mw": 417.98 + }, + { + "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", + "cid": 44812, + "name": "Compound_44812", + "mw": 381.52 + }, + { + "smiles": "CCC(=NC(=O)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.Cl", + "cid": 44813, + "name": "Compound_44813", + "mw": 386.97 + }, + { + "smiles": "CCC(=NC(=O)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", + "cid": 44814, + "name": "Compound_44814", + "mw": 350.51 + }, + { + "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N.[Cl-]", + "cid": 44815, + "name": "Compound_44815", + "mw": 495.06 + }, + { + "smiles": "CCC(C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N", + "cid": 44816, + "name": "Compound_44816", + "mw": 458.6 + }, + { + "smiles": "CCCCCC(C1=CC=CC=C1)N", + "cid": 44818, + "name": "Compound_44818", + "mw": 177.29 + }, + { + "smiles": "C(CCCNCCS)CCNCCS", + "cid": 44819, + "name": "Compound_44819", + "mw": 236.45 + }, + { + "smiles": "C[NH+](CCCCCC[NH+](C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 44820, + "name": "Compound_44820", + "mw": 634.5 + }, + { + "smiles": "CN(CCCCCCN(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46", + "cid": 44821, + "name": "Compound_44821", + "mw": 472.68 + }, + { + "smiles": "CCCOC(CC)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 44822, + "name": "Compound_44822", + "mw": 418.02 + }, + { + "smiles": "CCCOC(CC)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 44823, + "name": "Compound_44823", + "mw": 381.56 + }, + { + "smiles": "CCCCCCCSC", + "cid": 44824, + "name": "Compound_44824", + "mw": 146.3 + }, + { + "smiles": "C1CC[NH+](CC1)CC(=O)C2=CNC3=CC=CC=C32.[Cl-]", + "cid": 44825, + "name": "Compound_44825", + "mw": 278.78 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2C(=O)C[NH+]3CCCCC3.[Cl-]", + "cid": 44826, + "name": "Compound_44826", + "mw": 308.81 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC=C2C(=O)CN3CCCCC3", + "cid": 44827, + "name": "Compound_44827", + "mw": 272.35 + }, + { + "smiles": "C1C[NH2+]CCC1CC(=O)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", + "cid": 44828, + "name": "Compound_44828", + "mw": 313.23 + }, + { + "smiles": "C1CNCCC1CC(=O)C2=CNC3=C2C=C(C=C3)Cl", + "cid": 44829, + "name": "Compound_44829", + "mw": 276.77 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCC3CC[NH2+]CC3.[Cl-]", + "cid": 44830, + "name": "Compound_44830", + "mw": 278.83 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)CCC3CCNCC3", + "cid": 44831, + "name": "Compound_44831", + "mw": 242.37 + }, + { + "smiles": "C1C[NH2+]CCC1CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 44832, + "name": "Compound_44832", + "mw": 264.8 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC.[Cl-]", + "cid": 44833, + "name": "Compound_44833", + "mw": 403.99 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC", + "cid": 44834, + "name": "Compound_44834", + "mw": 367.53 + }, + { + "smiles": "C1C(C1C(C2=CC=CC=C2)O)C3=CC=CC=C3", + "cid": 44835, + "name": "Compound_44835", + "mw": 224.3 + }, + { + "smiles": "C1=CC(=CN=C1)COC(=O)C2=CN=CC=C2", + "cid": 44837, + "name": "Compound_44837", + "mw": 214.22 + }, + { + "smiles": "CCC(CC)C(=O)OC(C)C(Cl)(Cl)Cl", + "cid": 44838, + "name": "Compound_44838", + "mw": 261.58 + }, + { + "smiles": "CCC(CC)(C(=O)OCC(Br)(Br)Br)Br", + "cid": 44839, + "name": "Compound_44839", + "mw": 459.8 + }, + { + "smiles": "COC(=O)C(C(C(F)(F)F)(F)F)(F)Br", + "cid": 44840, + "name": "Compound_44840", + "mw": 288.97 + }, + { + "smiles": "CCC(CC)(C(=O)OCC(Cl)(Cl)Cl)Cl", + "cid": 44841, + "name": "Compound_44841", + "mw": 281.99 + }, + { + "smiles": "CCCC(=O)OC1=CC=CC=C1Cl", + "cid": 44842, + "name": "Compound_44842", + "mw": 198.65 + }, + { + "smiles": "CC(C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])Br)(OP(=O)(OC)OC)Br", + "cid": 44843, + "name": "Compound_44843", + "mw": 505.05 + }, + { + "smiles": "CCN(CC)CCCC(=O)O", + "cid": 44844, + "name": "Compound_44844", + "mw": 159.23 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.[Cl-]", + "cid": 44845, + "name": "Compound_44845", + "mw": 361.91 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C", + "cid": 44846, + "name": "Compound_44846", + "mw": 325.45 + }, + { + "smiles": "CCCC(=O)OC1=C(C=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 44847, + "name": "Compound_44847", + "mw": 268.22 + }, + { + "smiles": "CCC(CC)C(=O)OCC(Br)(Br)Br", + "cid": 44848, + "name": "Compound_44848", + "mw": 380.9 + }, + { + "smiles": "CC(C(C(=O)O)F)O", + "cid": 44850, + "name": "Compound_44850", + "mw": 122.09 + }, + { + "smiles": "CC(C(C(=O)O)O)F", + "cid": 44852, + "name": "Compound_44852", + "mw": 122.09 + }, + { + "smiles": "CCC(C(=O)OC(C)C)F", + "cid": 44853, + "name": "Compound_44853", + "mw": 148.18 + }, + { + "smiles": "CC1CCCC[NH+]1CCCC(=O)OC.[Cl-]", + "cid": 44855, + "name": "Compound_44855", + "mw": 235.75 + }, + { + "smiles": "CC1CCCCN1CCCC(=O)OC", + "cid": 44856, + "name": "Compound_44856", + "mw": 199.29 + }, + { + "smiles": "COC(=O)CCC[NH+]1CCOCC1.[Cl-]", + "cid": 44857, + "name": "Compound_44857", + "mw": 223.7 + }, + { + "smiles": "COC(=O)CCCN1CCOCC1", + "cid": 44858, + "name": "Compound_44858", + "mw": 187.24 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCCN2CCCCC2C", + "cid": 44859, + "name": "Compound_44859", + "mw": 303.45 + }, + { + "smiles": "CC(C[NH+](C)C)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 44860, + "name": "Compound_44860", + "mw": 314.86 + }, + { + "smiles": "CC(CN(C)C)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 44861, + "name": "Compound_44861", + "mw": 278.4 + }, + { + "smiles": "CC(C)(CN(C)C)C(C#N)O", + "cid": 44862, + "name": "Compound_44862", + "mw": 156.23 + }, + { + "smiles": "CCCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", + "cid": 44863, + "name": "Compound_44863", + "mw": 382.5 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)C(=O)OC2=CC=CC(=C2)C", + "cid": 44864, + "name": "Compound_44864", + "mw": 270.28 + }, + { + "smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)C(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC", + "cid": 44878, + "name": "Compound_44878", + "mw": 793.5 + }, + { + "smiles": "CCCCCC[N+]1(C=NC=C1CC2COC(=O)C2CC)C.[I-]", + "cid": 44881, + "name": "Compound_44881", + "mw": 420.34 + }, + { + "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[Hg]", + "cid": 44888, + "name": "Compound_44888", + "mw": 322.69 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)N(CC(C[Hg])O)C(=O)O.O", + "cid": 44889, + "name": "Compound_44889", + "mw": 470.85 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)N(CC(C[Hg])O)C(=O)O", + "cid": 44890, + "name": "Compound_44890", + "mw": 452.84 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N(CC(C[Hg])O)C(=O)O.O", + "cid": 44891, + "name": "Compound_44891", + "mw": 470.85 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N(CC(C[Hg])O)C(=O)O", + "cid": 44892, + "name": "Compound_44892", + "mw": 452.84 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg])OC)C(=O)O", + "cid": 44894, + "name": "Compound_44894", + "mw": 466.86 + }, + { + "smiles": "CCCCOP(=O)OCCCC.Cl[Hg]", + "cid": 44895, + "name": "Compound_44895", + "mw": 430.25 + }, + { + "smiles": "CC(C)OP(=O)OC(C)C.Cl[Hg]", + "cid": 44897, + "name": "Compound_44897", + "mw": 402.2 + }, + { + "smiles": "CC[Hg+].C(#N)N=C(N)[NH-]", + "cid": 44898, + "name": "Compound_44898", + "mw": 312.73 + }, + { + "smiles": "C1=CC=C(C(=C1)O)[Hg].O", + "cid": 44899, + "name": "Compound_44899", + "mw": 311.71 + }, + { + "smiles": "C1=CC=C(C(=C1)O)[Hg]", + "cid": 44900, + "name": "Compound_44900", + "mw": 293.69 + }, + { + "smiles": "CC1(C(O1)CCC(=C)C2CO2)C", + "cid": 44904, + "name": "Compound_44904", + "mw": 168.24 + }, + { + "smiles": "C(CCCC[NH2+]C=N)CCC[NH2+]C=N.[Cl-].[Cl-]", + "cid": 44905, + "name": "Compound_44905", + "mw": 271.24 + }, + { + "smiles": "C(CCCCN=CN)CCCN=CN", + "cid": 44906, + "name": "Compound_44906", + "mw": 198.31 + }, + { + "smiles": "CC(CCCCCCC(C)[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 44907, + "name": "Compound_44907", + "mw": 245.24 + }, + { + "smiles": "CC(CCCCCCC(C)N)N", + "cid": 44908, + "name": "Compound_44908", + "mw": 172.32 + }, + { + "smiles": "CC[NH+](CC)CCCC(=O)OC.[Br-]", + "cid": 44909, + "name": "Compound_44909", + "mw": 254.17 + }, + { + "smiles": "CCN(CC)CCCC(=O)OC", + "cid": 44910, + "name": "Compound_44910", + "mw": 173.26 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-]", + "cid": 44911, + "name": "Compound_44911", + "mw": 350.26 + }, + { + "smiles": "CC1=CC(=O)NC2=CC=CC=C2S1", + "cid": 44913, + "name": "Compound_44913", + "mw": 191.25 + }, + { + "smiles": "CNC1CCC1CC(=O)N", + "cid": 44915, + "name": "Compound_44915", + "mw": 142.2 + }, + { + "smiles": "CCCC(C12CC3CC(C1)CC(C3)C2)N.Cl", + "cid": 44916, + "name": "Compound_44916", + "mw": 243.82 + }, + { + "smiles": "CCCC(C12CC3CC(C1)CC(C3)C2)N", + "cid": 44917, + "name": "Compound_44917", + "mw": 207.36 + }, + { + "smiles": "CCCCC(C12CC3CC(C1)CC(C3)C2)N.Cl", + "cid": 44918, + "name": "Compound_44918", + "mw": 257.85 + }, + { + "smiles": "CCCCC(C12CC3CC(C1)CC(C3)C2)N", + "cid": 44919, + "name": "Compound_44919", + "mw": 221.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2.[Cl-]", + "cid": 44920, + "name": "Compound_44920", + "mw": 403.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2", + "cid": 44921, + "name": "Compound_44921", + "mw": 367.45 + }, + { + "smiles": "CC1(OCC(O1)COC(=O)CC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4CO3)C", + "cid": 44922, + "name": "Compound_44922", + "mw": 382.41 + }, + { + "smiles": "C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)OCC(CO)O", + "cid": 44923, + "name": "Compound_44923", + "mw": 342.35 + }, + { + "smiles": "CCN(CCCl)C(=O)OC1=CC(=CC(=C1C)[N+](C)(C)C)C(C)C.[I-]", + "cid": 44924, + "name": "Compound_44924", + "mw": 468.81 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 44926, + "name": "Compound_44926", + "mw": 360.46 + }, + { + "smiles": "CN[NH2+]CCC1=CC=C(C=C1)OC.[Cl-]", + "cid": 44927, + "name": "Compound_44927", + "mw": 216.71 + }, + { + "smiles": "CNNCCC1=CC=C(C=C1)OC", + "cid": 44928, + "name": "Compound_44928", + "mw": 180.25 + }, + { + "smiles": "CC1CC1C(=O)NN", + "cid": 44929, + "name": "Compound_44929", + "mw": 114.15 + }, + { + "smiles": "CCCCCCCCNCCCNN", + "cid": 44930, + "name": "Compound_44930", + "mw": 201.36 + }, + { + "smiles": "CC(C)NNCS(=O)(=O)O", + "cid": 44932, + "name": "Compound_44932", + "mw": 168.22 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1C[N+](C)(C)C.[I-]", + "cid": 44933, + "name": "Compound_44933", + "mw": 350.2 + }, + { + "smiles": "CN(C)C(=S)SCC1CO1", + "cid": 44935, + "name": "Compound_44935", + "mw": 177.29 + }, + { + "smiles": "CC1CC(CC(C1)(C#C)OC(=O)N)C", + "cid": 44936, + "name": "Compound_44936", + "mw": 195.26 + }, + { + "smiles": "CCC(CC)(CO)COC(=O)N(C)C", + "cid": 44937, + "name": "Compound_44937", + "mw": 203.28 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1OC(=O)N(C)C", + "cid": 44938, + "name": "Compound_44938", + "mw": 252.27 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)OC(=O)N(C)C", + "cid": 44939, + "name": "Compound_44939", + "mw": 252.27 + }, + { + "smiles": "CCN(CC)C(=O)OC1=CC(=C(C(=C1)C)N=O)C", + "cid": 44940, + "name": "Compound_44940", + "mw": 250.3 + }, + { + "smiles": "CCC(CC)(C(=O)NC(=O)OCC)C(=O)NC(=O)OCC", + "cid": 44941, + "name": "Compound_44941", + "mw": 302.33 + }, + { + "smiles": "CCC(CC)(CNC(=O)OCC)CNC(=O)OCC", + "cid": 44942, + "name": "Compound_44942", + "mw": 274.36 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C=C(C=C1)N)OC(=O)N(C)C", + "cid": 44944, + "name": "Compound_44944", + "mw": 267.28 + }, + { + "smiles": "CN(C)C(=O)[O-].[NH4+]", + "cid": 44945, + "name": "Compound_44945", + "mw": 106.12 + }, + { + "smiles": "CN(C)C(=O)O", + "cid": 44946, + "name": "Compound_44946", + "mw": 89.09 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C(=CC=C1)OC(=O)N(C)C)OC(=O)N(C)C", + "cid": 44947, + "name": "Compound_44947", + "mw": 339.35 + }, + { + "smiles": "CC[NH+](CC)CC1=CC=CC=C1OC(=O)N(C)C.[Cl-]", + "cid": 44948, + "name": "Compound_44948", + "mw": 286.8 + }, + { + "smiles": "CCN(CC)CC1=CC=CC=C1OC(=O)N(C)C", + "cid": 44949, + "name": "Compound_44949", + "mw": 250.34 + }, + { + "smiles": "CCC1=CC(=C(C=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", + "cid": 44950, + "name": "Compound_44950", + "mw": 272.78 + }, + { + "smiles": "CCC1=CC(=C(C=C1)OC(=O)N(C)C)N(C)C", + "cid": 44951, + "name": "Compound_44951", + "mw": 236.31 + }, + { + "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", + "cid": 44952, + "name": "Compound_44952", + "mw": 272.78 + }, + { + "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)N(C)C", + "cid": 44953, + "name": "Compound_44953", + "mw": 236.31 + }, + { + "smiles": "C[NH+](C)CCC1=CC=C(C=C1)OC(=O)N(C)C.[Cl-]", + "cid": 44954, + "name": "Compound_44954", + "mw": 272.78 + }, + { + "smiles": "CN(C)CCC1=CC=C(C=C1)OC(=O)N(C)C", + "cid": 44955, + "name": "Compound_44955", + "mw": 236.31 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 44956, + "name": "Compound_44956", + "mw": 358.35 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)N(C)C", + "cid": 44957, + "name": "Compound_44957", + "mw": 208.26 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)N(C)C)[NH+](C)C.[Cl-]", + "cid": 44958, + "name": "Compound_44958", + "mw": 300.83 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)N(C)C)N(C)C", + "cid": 44959, + "name": "Compound_44959", + "mw": 264.37 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", + "cid": 44960, + "name": "Compound_44960", + "mw": 258.75 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)N(C)C)N(C)C", + "cid": 44961, + "name": "Compound_44961", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)N(C)C)[NH+](C)C.[Cl-]", + "cid": 44962, + "name": "Compound_44962", + "mw": 258.75 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)N(C)C)N(C)C", + "cid": 44963, + "name": "Compound_44963", + "mw": 222.29 + }, + { + "smiles": "CCCCCCCC(=O)C1=CC=C(C=C1)N", + "cid": 44965, + "name": "Compound_44965", + "mw": 219.33 + }, + { + "smiles": "CCOC(=O)NCCS(=O)(=O)CC1=CC=C(C=C1)NC(=O)C", + "cid": 44966, + "name": "Compound_44966", + "mw": 328.39 + }, + { + "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NCC=C.[Cl-]", + "cid": 44967, + "name": "Compound_44967", + "mw": 256.73 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NCC=C", + "cid": 44968, + "name": "Compound_44968", + "mw": 220.27 + }, + { + "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.[Cl-]", + "cid": 44969, + "name": "Compound_44969", + "mw": 306.79 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2", + "cid": 44970, + "name": "Compound_44970", + "mw": 270.33 + }, + { + "smiles": "CC1=CC(=CC(=C1N=O)C)OC(=O)N(CCCl)CCCl", + "cid": 44971, + "name": "Compound_44971", + "mw": 319.19 + }, + { + "smiles": "CC(C)(C)C1CCC(CC1)(C#C)OC(=O)N", + "cid": 44972, + "name": "Compound_44972", + "mw": 223.32 + }, + { + "smiles": "CCCCCOC(=O)NS(=O)(=O)CCCC", + "cid": 44974, + "name": "Compound_44974", + "mw": 251.35 + }, + { + "smiles": "CCN(CCCl)C(=O)OC1=CC(=C(C(=C1)C)N=O)C", + "cid": 44976, + "name": "Compound_44976", + "mw": 284.74 + }, + { + "smiles": "C(CCl)N(C(=O)OCCF)N=O", + "cid": 44977, + "name": "Compound_44977", + "mw": 198.58 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CC(=O)NO)CC", + "cid": 44978, + "name": "Compound_44978", + "mw": 251.33 + }, + { + "smiles": "CC(C)(C)CC1=CC=C(C=C1)CC(=O)NO", + "cid": 44979, + "name": "Compound_44979", + "mw": 221.3 + }, + { + "smiles": "CCCCCSC1=CC=C(C=C1)CC(=O)NO", + "cid": 44980, + "name": "Compound_44980", + "mw": 253.37 + }, + { + "smiles": "CCCCOC(C)OCC#N", + "cid": 44981, + "name": "Compound_44981", + "mw": 157.21 + }, + { + "smiles": "CC[NH+](CC)CC#N.[Cl-]", + "cid": 44982, + "name": "Compound_44982", + "mw": 148.64 + }, + { + "smiles": "CCN(CC)CC#N", + "cid": 44983, + "name": "Compound_44983", + "mw": 112.18 + }, + { + "smiles": "CCOC(C)OC(CC=C)C#N", + "cid": 44984, + "name": "Compound_44984", + "mw": 169.22 + }, + { + "smiles": "C[NH+](C)CC[NH+]=C(NC1=CC=CC=[NH+]1)NC2=CC=CC=N2.[Cl-].[Cl-].[Cl-]", + "cid": 44987, + "name": "Compound_44987", + "mw": 393.75 + }, + { + "smiles": "CN(C)CCN=C(NC1=CC=CC=N1)NC2=CC=CC=N2", + "cid": 44988, + "name": "Compound_44988", + "mw": 284.37 + }, + { + "smiles": "C1=CC(=CN=C1)NC(=NCCO)NC2=CN=CC=C2", + "cid": 44989, + "name": "Compound_44989", + "mw": 257.3 + }, + { + "smiles": "C(CCCCCCCCN=C(N)N)CCCCCCCN=C(N)N", + "cid": 44991, + "name": "Compound_44991", + "mw": 340.56 + }, + { + "smiles": "C(CO)N=C(N)N", + "cid": 44993, + "name": "Compound_44993", + "mw": 103.13 + }, + { + "smiles": "C1=CC2=C(C=CC=C2N=C(N)N)C(=C1)N=C(N)N", + "cid": 44994, + "name": "Compound_44994", + "mw": 242.29 + }, + { + "smiles": "CCCCCCCCCN=C(N)N", + "cid": 44996, + "name": "Compound_44996", + "mw": 185.31 + }, + { + "smiles": "C(CCCCCCCCCN=C(N)N)CCCCCCCCN=C(N)N", + "cid": 44998, + "name": "Compound_44998", + "mw": 368.61 + }, + { + "smiles": "C(CCCCCCCN=C(N)N)CCCCCCN=C(N)N", + "cid": 45000, + "name": "Compound_45000", + "mw": 312.51 + }, + { + "smiles": "C1=CC(=CC=C1N=C(N)N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 45001, + "name": "Compound_45001", + "mw": 422.36 + }, + { + "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Cl)[N+](=O)[O-])Cl", + "cid": 45003, + "name": "Compound_45003", + "mw": 275.09 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=CC=C1C(=O)N.[Cl-]", + "cid": 45004, + "name": "Compound_45004", + "mw": 272.78 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C(=O)N", + "cid": 45005, + "name": "Compound_45005", + "mw": 236.31 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=CC=C1OCCO", + "cid": 45006, + "name": "Compound_45006", + "mw": 237.3 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 45007, + "name": "Compound_45007", + "mw": 295.38 + }, + { + "smiles": "CN(C)C(C1CCCCC1)NC(=O)C2=CC=CC=C2", + "cid": 45008, + "name": "Compound_45008", + "mw": 260.38 + }, + { + "smiles": "CN(C)C(=O)C1=CC=CC=C1OCCO", + "cid": 45009, + "name": "Compound_45009", + "mw": 209.24 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CCO)CCO", + "cid": 45010, + "name": "Compound_45010", + "mw": 299.32 + }, + { + "smiles": "COCCN(CCOC)C(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 45011, + "name": "Compound_45011", + "mw": 327.38 + }, + { + "smiles": "CCCN(CCC)CCOC1=C(C=C(C=C1C(=O)N)Br)C2=CC=CC=C2", + "cid": 45012, + "name": "Compound_45012", + "mw": 419.36 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)N)OCCO", + "cid": 45013, + "name": "Compound_45013", + "mw": 260.09 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC(=C2)Br)C(=O)NCCO)OCCO", + "cid": 45014, + "name": "Compound_45014", + "mw": 380.24 + }, + { + "smiles": "CNC(=O)C1=C(C=CC(=C1)Br)OCCO", + "cid": 45015, + "name": "Compound_45015", + "mw": 274.11 + }, + { + "smiles": "C1=CC(=C(C=C1Br)C(=O)N)OCCCO", + "cid": 45016, + "name": "Compound_45016", + "mw": 274.11 + }, + { + "smiles": "CNC(=O)C1=CC(=CC(=C1OC)C2=CC=CC=C2)Br", + "cid": 45017, + "name": "Compound_45017", + "mw": 320.19 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)NCC[NH+]=C(C)CCC.C(=O)(C(=O)[O-])O", + "cid": 45020, + "name": "Compound_45020", + "mw": 424.49 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)C(=O)NCCN=C(C)CCC", + "cid": 45021, + "name": "Compound_45021", + "mw": 334.46 + }, + { + "smiles": "C1CCC(CC1)NC(=O)C2=CC=CC=C2OCC(CO)O", + "cid": 45026, + "name": "Compound_45026", + "mw": 293.36 + }, + { + "smiles": "C1CC1NC(=O)C2=C(C=CC=C2Cl)Cl", + "cid": 45027, + "name": "Compound_45027", + "mw": 230.09 + }, + { + "smiles": "C1CC1NC(=O)C2=CC(=CC(=C2)Cl)Cl", + "cid": 45028, + "name": "Compound_45028", + "mw": 230.09 + }, + { + "smiles": "C=CCOC1=CC=CC=C1C(=O)NCCO", + "cid": 45029, + "name": "Compound_45029", + "mw": 221.26 + }, + { + "smiles": "C=CCOC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", + "cid": 45030, + "name": "Compound_45030", + "mw": 253.3 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)NC(=O)C3=CC=C(C=C3)N", + "cid": 45032, + "name": "Compound_45032", + "mw": 252.28 + }, + { + "smiles": "C1CC1NC(=O)C2=C(C=C(C=C2)Cl)N", + "cid": 45033, + "name": "Compound_45033", + "mw": 210.66 + }, + { + "smiles": "C1CC1NC(=O)C2=CC(=C(C=C2)Cl)N", + "cid": 45034, + "name": "Compound_45034", + "mw": 210.66 + }, + { + "smiles": "C1CC(C1)NC(=O)C2=CC(=C(C(=C2)Cl)N)Cl", + "cid": 45035, + "name": "Compound_45035", + "mw": 259.14 + }, + { + "smiles": "C1CC1NC(=O)C2=CC(=C(C(=C2)Br)N)Br", + "cid": 45036, + "name": "Compound_45036", + "mw": 334.01 + }, + { + "smiles": "C1CC1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)N", + "cid": 45037, + "name": "Compound_45037", + "mw": 245.11 + }, + { + "smiles": "C1CC1NC(=O)C2=C(C(=CC(=C2)Cl)N)Cl", + "cid": 45038, + "name": "Compound_45038", + "mw": 245.11 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(=O)N", + "cid": 45039, + "name": "Compound_45039", + "mw": 205.04 + }, + { + "smiles": "CC(C)(C)NC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45040, + "name": "Compound_45040", + "mw": 261.15 + }, + { + "smiles": "CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45041, + "name": "Compound_45041", + "mw": 233.1 + }, + { + "smiles": "CC(C)NC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45042, + "name": "Compound_45042", + "mw": 247.12 + }, + { + "smiles": "CNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45043, + "name": "Compound_45043", + "mw": 219.07 + }, + { + "smiles": "C=CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45044, + "name": "Compound_45044", + "mw": 245.11 + }, + { + "smiles": "CCCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45045, + "name": "Compound_45045", + "mw": 247.12 + }, + { + "smiles": "C#CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl", + "cid": 45046, + "name": "Compound_45046", + "mw": 243.09 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", + "cid": 45047, + "name": "Compound_45047", + "mw": 333.41 + }, + { + "smiles": "CCC[NH2+]C(C)C(=O)C1=CC=CC=C1.[Cl-]", + "cid": 45048, + "name": "Compound_45048", + "mw": 227.74 + }, + { + "smiles": "CCCNC(C)C(=O)C1=CC=CC=C1", + "cid": 45049, + "name": "Compound_45049", + "mw": 191.27 + }, + { + "smiles": "CC(=O)OC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", + "cid": 45050, + "name": "Compound_45050", + "mw": 255.27 + }, + { + "smiles": "C=CCOC1=CC=CC=C1C(=O)NC2CCCCC2", + "cid": 45051, + "name": "Compound_45051", + "mw": 259.35 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=CC=C1OCC=C", + "cid": 45052, + "name": "Compound_45052", + "mw": 233.31 + }, + { + "smiles": "CN(C)C(=O)C1=CC=CC=C1OCC=C", + "cid": 45053, + "name": "Compound_45053", + "mw": 205.26 + }, + { + "smiles": "CCNC(=O)C1=CC=CC=C1OCC=C", + "cid": 45054, + "name": "Compound_45054", + "mw": 205.26 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])N", + "cid": 45055, + "name": "Compound_45055", + "mw": 180.16 + }, + { + "smiles": "C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C", + "cid": 45056, + "name": "Compound_45056", + "mw": 156.27 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Fe+3]", + "cid": 45057, + "name": "Compound_45057", + "mw": 770.64 + }, + { + "smiles": "CCCCOCCOCCOC(=O)C(C)(C)OC1=CC=CC=C1", + "cid": 45058, + "name": "Compound_45058", + "mw": 324.42 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCCOC(=O)COC2=CC(=CC(=C2)C)C)C", + "cid": 45059, + "name": "Compound_45059", + "mw": 328.41 + }, + { + "smiles": "CC(C)NS(=O)(=O)C1=NC2=CC=CC=C2S1", + "cid": 45060, + "name": "Compound_45060", + "mw": 256.35 + }, + { + "smiles": "CCOC(=O)CCCF", + "cid": 45062, + "name": "Compound_45062", + "mw": 134.15 + }, + { + "smiles": "CC(C)OC(=O)CCCF", + "cid": 45063, + "name": "Compound_45063", + "mw": 148.18 + }, + { + "smiles": "COC(=O)C(CCF)O", + "cid": 45064, + "name": "Compound_45064", + "mw": 136.12 + }, + { + "smiles": "C(CF)C(C(=O)OCCCl)O", + "cid": 45065, + "name": "Compound_45065", + "mw": 184.59 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1OCC(CO)O", + "cid": 45068, + "name": "Compound_45068", + "mw": 225.24 + }, + { + "smiles": "C1CC(CC=C1)COC(=O)CCCCC(=O)OCC2CCC=CC2", + "cid": 45071, + "name": "Compound_45071", + "mw": 334.46 + }, + { + "smiles": "C(CC(=O)O)C(C(C(=O)O)Br)Br", + "cid": 45072, + "name": "Compound_45072", + "mw": 303.93 + }, + { + "smiles": "C(CSCC(C(=O)O)[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 45073, + "name": "Compound_45073", + "mw": 237.15 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)COC2=C(C=C(C=C2)Cl)Cl", + "cid": 45074, + "name": "Compound_45074", + "mw": 368.22 + }, + { + "smiles": "CN(C)CC(=C)OCC=C", + "cid": 45075, + "name": "Compound_45075", + "mw": 141.21 + }, + { + "smiles": "CN(C)CC=COCC=C", + "cid": 45076, + "name": "Compound_45076", + "mw": 141.21 + }, + { + "smiles": "C=CCN(CCCl)CCCl", + "cid": 45077, + "name": "Compound_45077", + "mw": 182.09 + }, + { + "smiles": "C=C(C[NH+](CCCl)CCCl)Cl.[Cl-]", + "cid": 45078, + "name": "Compound_45078", + "mw": 253.0 + }, + { + "smiles": "C=C(CN(CCCl)CCCl)Cl", + "cid": 45079, + "name": "Compound_45079", + "mw": 216.54 + }, + { + "smiles": "C=CC[NH+](CCCl)CCCl.[Cl-]", + "cid": 45080, + "name": "Compound_45080", + "mw": 218.55 + }, + { + "smiles": "CN(C)CC=CSC1=CC=CC=C1", + "cid": 45082, + "name": "Compound_45082", + "mw": 193.31 + }, + { + "smiles": "CC[N+](C)(CC)CCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", + "cid": 45084, + "name": "Compound_45084", + "mw": 668.06 + }, + { + "smiles": "CC[N+](C)(CC)CCCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C.[I-].[I-]", + "cid": 45086, + "name": "Compound_45086", + "mw": 682.08 + }, + { + "smiles": "CC1=CC(=CC(=N1)C)C(=O)N=[N+]=[N-]", + "cid": 45090, + "name": "Compound_45090", + "mw": 176.18 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3.[Cl-]", + "cid": 45092, + "name": "Compound_45092", + "mw": 419.95 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3", + "cid": 45093, + "name": "Compound_45093", + "mw": 383.49 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CC(COC2=CC=CC=C2)O)C3=CC=CC=C3.[O-]P=O", + "cid": 45094, + "name": "Compound_45094", + "mw": 447.47 + }, + { + "smiles": "CCC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 45095, + "name": "Compound_45095", + "mw": 334.2 + }, + { + "smiles": "CC(C)(C1=CC=CO1)[NH3+].OS(=O)(=O)[O-]", + "cid": 45096, + "name": "Compound_45096", + "mw": 223.25 + }, + { + "smiles": "CC(C)(C1=CC=CO1)N", + "cid": 45097, + "name": "Compound_45097", + "mw": 125.17 + }, + { + "smiles": "CC(C)(C1=CC=CS1)[NH3+].OS(=O)(=O)[O-]", + "cid": 45098, + "name": "Compound_45098", + "mw": 239.32 + }, + { + "smiles": "CC(C)(C1=CC=CS1)N", + "cid": 45099, + "name": "Compound_45099", + "mw": 141.24 + }, + { + "smiles": "CC(C)N1CC(NC1C2=CC=CO2)(C)C", + "cid": 45100, + "name": "Compound_45100", + "mw": 208.31 + }, + { + "smiles": "CC(C)C1=C(C=C(C=C1)C2=CC=CC=C2)O", + "cid": 45101, + "name": "Compound_45101", + "mw": 212.29 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C(=O)O)OC", + "cid": 45103, + "name": "Compound_45103", + "mw": 383.4 + }, + { + "smiles": "CCOC1=C(C=C2C[NH2+]CCC2=C1)OCC.[Cl-]", + "cid": 45104, + "name": "Compound_45104", + "mw": 257.76 + }, + { + "smiles": "CCOC1=C(C=C2CNCCC2=C1)OCC", + "cid": 45105, + "name": "Compound_45105", + "mw": 221.3 + }, + { + "smiles": "C1C[NH2+]CC2=CC(=C(C=C21)O)O.[Cl-]", + "cid": 45106, + "name": "Compound_45106", + "mw": 201.65 + }, + { + "smiles": "COC1=C(C2=C(C[NH2+]CC2)C=C1)OC.[Cl-]", + "cid": 45107, + "name": "Compound_45107", + "mw": 229.71 + }, + { + "smiles": "COC1=C(C2=C(CNCC2)C=C1)OC", + "cid": 45108, + "name": "Compound_45108", + "mw": 193.25 + }, + { + "smiles": "CC(=O)OC1=C(C=C2C([NH+](CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OC(=O)C.C(=O)(C(=O)[O-])O", + "cid": 45109, + "name": "Compound_45109", + "mw": 491.92 + }, + { + "smiles": "CC(=O)OC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OC(=O)C", + "cid": 45110, + "name": "Compound_45110", + "mw": 401.89 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)O.[Cl-]", + "cid": 45111, + "name": "Compound_45111", + "mw": 354.28 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)O", + "cid": 45112, + "name": "Compound_45112", + "mw": 317.82 + }, + { + "smiles": "CCOC1=C(C=CC2=C1CC[NH2+]C2)OC.[Cl-]", + "cid": 45113, + "name": "Compound_45113", + "mw": 243.73 + }, + { + "smiles": "CCOC1=C(C=CC2=C1CCNC2)OC", + "cid": 45114, + "name": "Compound_45114", + "mw": 207.27 + }, + { + "smiles": "CCOC1=CC2=C(C[NH2+]CC2)C=C1.[Cl-]", + "cid": 45115, + "name": "Compound_45115", + "mw": 213.71 + }, + { + "smiles": "CCOC1=CC2=C(CNCC2)C=C1", + "cid": 45116, + "name": "Compound_45116", + "mw": 177.25 + }, + { + "smiles": "C1C[NH2+]CC2=C1C=C(C=C2)O.[Cl-]", + "cid": 45117, + "name": "Compound_45117", + "mw": 185.65 + }, + { + "smiles": "CCOC1=C(C=C2CC[NH2+]CC2=C1)OC.[Cl-]", + "cid": 45118, + "name": "Compound_45118", + "mw": 243.73 + }, + { + "smiles": "CCOC1=C(C=C2CCNCC2=C1)OC", + "cid": 45119, + "name": "Compound_45119", + "mw": 207.27 + }, + { + "smiles": "CCCCCCCC(CCCCCCC)C(=O)OCC", + "cid": 45120, + "name": "Compound_45120", + "mw": 284.48 + }, + { + "smiles": "CC(C[NH+](C)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC(=O)C.[Cl-]", + "cid": 45121, + "name": "Compound_45121", + "mw": 347.89 + }, + { + "smiles": "CC(CN(C)C)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC(=O)C", + "cid": 45122, + "name": "Compound_45122", + "mw": 311.43 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC=CC2=CC=CC=C21)C3=CC=CC4=CC=CC=C43.[Cl-]", + "cid": 45123, + "name": "Compound_45123", + "mw": 448.01 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC2=CC=CC=C21)C3=CC=CC4=CC=CC=C43", + "cid": 45124, + "name": "Compound_45124", + "mw": 411.55 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(C1=CC2=CC=CC=C2C=C1)C3=CC4=CC=CC=C4C=C3.[Cl-]", + "cid": 45125, + "name": "Compound_45125", + "mw": 448.01 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC2=CC=CC=C2C=C1)C3=CC4=CC=CC=C4C=C3", + "cid": 45126, + "name": "Compound_45126", + "mw": 411.55 + }, + { + "smiles": "C1C(C(=O)C=CC1=O)SCC(=O)O", + "cid": 45127, + "name": "Compound_45127", + "mw": 200.21 + }, + { + "smiles": "CCCC[NH+]1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 45128, + "name": "Compound_45128", + "mw": 387.95 + }, + { + "smiles": "CCCCN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45129, + "name": "Compound_45129", + "mw": 351.49 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45130, + "name": "Compound_45130", + "mw": 351.49 + }, + { + "smiles": "CC1CC(CC([NH+]1C)C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 45131, + "name": "Compound_45131", + "mw": 373.92 + }, + { + "smiles": "CC1CC(CC(N1C)C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45132, + "name": "Compound_45132", + "mw": 337.46 + }, + { + "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.C(C(=O)[O-])F.[Al+3]", + "cid": 45133, + "name": "Compound_45133", + "mw": 258.08 + }, + { + "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Ca+2]", + "cid": 45134, + "name": "Compound_45134", + "mw": 194.15 + }, + { + "smiles": "CCCC(CC)COC(=O)CF", + "cid": 45135, + "name": "Compound_45135", + "mw": 176.23 + }, + { + "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Mg+2]", + "cid": 45136, + "name": "Compound_45136", + "mw": 178.37 + }, + { + "smiles": "C(C(=O)[O-])F.C(C(=O)[O-])F.[Hg+2]", + "cid": 45137, + "name": "Compound_45137", + "mw": 354.66 + }, + { + "smiles": "C(C(=O)[O-])F.[Tl+]", + "cid": 45138, + "name": "Compound_45138", + "mw": 281.42 + }, + { + "smiles": "C[NH+](C)CCOC(=O)CC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45140, + "name": "Compound_45140", + "mw": 282.77 + }, + { + "smiles": "CN(C)CCOC(=O)CC1=CNC2=CC=CC=C21", + "cid": 45141, + "name": "Compound_45141", + "mw": 246.31 + }, + { + "smiles": "C(COC(=O)CI)O", + "cid": 45142, + "name": "Compound_45142", + "mw": 230.0 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NC(C(=O)O)SC(=N)N", + "cid": 45143, + "name": "Compound_45143", + "mw": 254.27 + }, + { + "smiles": "C(CCl)OC(=O)CS", + "cid": 45144, + "name": "Compound_45144", + "mw": 154.62 + }, + { + "smiles": "CCCSP(=S)(C)SCC(=O)OCC", + "cid": 45145, + "name": "Compound_45145", + "mw": 272.4 + }, + { + "smiles": "CC1=CC=C(C=C1)COC(=O)CS", + "cid": 45146, + "name": "Compound_45146", + "mw": 196.27 + }, + { + "smiles": "CNC(=O)C1=C(C=CC=C1OCC(=O)O)C2=CC=CC=C2", + "cid": 45148, + "name": "Compound_45148", + "mw": 285.3 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 45149, + "name": "Compound_45149", + "mw": 309.79 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=CC2=CC=CC=C21", + "cid": 45150, + "name": "Compound_45150", + "mw": 273.33 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 45151, + "name": "Compound_45151", + "mw": 309.79 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC2=CC=CC=C2C=C1", + "cid": 45152, + "name": "Compound_45152", + "mw": 273.33 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=CC=C1.[Cl-]", + "cid": 45153, + "name": "Compound_45153", + "mw": 259.73 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=CC=C1", + "cid": 45154, + "name": "Compound_45154", + "mw": 223.27 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)COC2=CC=CC=C2", + "cid": 45155, + "name": "Compound_45155", + "mw": 291.39 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)CC2=CC=CC=C2", + "cid": 45156, + "name": "Compound_45156", + "mw": 275.39 + }, + { + "smiles": "CC1=CC=CC=C1CNC(C2=CC=CC=C2)C(=O)O", + "cid": 45157, + "name": "Compound_45157", + "mw": 255.32 + }, + { + "smiles": "CCCCOC(=O)C[Se]C#N", + "cid": 45158, + "name": "Compound_45158", + "mw": 220.13 + }, + { + "smiles": "C(C(=O)O)[Se]C#N", + "cid": 45160, + "name": "Compound_45160", + "mw": 164.02 + }, + { + "smiles": "C1C2CC(C1C=C2)COC(=O)CSC#N", + "cid": 45161, + "name": "Compound_45161", + "mw": 223.3 + }, + { + "smiles": "C(C(=O)O)SC#N", + "cid": 45163, + "name": "Compound_45163", + "mw": 117.13 + }, + { + "smiles": "CCC1=CC=CC=C1SC(=O)C", + "cid": 45164, + "name": "Compound_45164", + "mw": 180.27 + }, + { + "smiles": "CCCCC=[NH+]CCNC(=O)C1=C(C(=CC=C1)OC)OCC.C(=O)(C(=O)[O-])O", + "cid": 45165, + "name": "Compound_45165", + "mw": 396.44 + }, + { + "smiles": "CCCCC=NCCNC(=O)C1=C(C(=CC=C1)OC)OCC", + "cid": 45166, + "name": "Compound_45166", + "mw": 306.41 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)N)OCCO", + "cid": 45167, + "name": "Compound_45167", + "mw": 181.19 + }, + { + "smiles": "CNC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2)OCCO", + "cid": 45168, + "name": "Compound_45168", + "mw": 271.32 + }, + { + "smiles": "CNC(=O)C1=C(C=CC(=C1)C2=CC=CC=C2)OCCO", + "cid": 45169, + "name": "Compound_45169", + "mw": 271.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)N)OCCO", + "cid": 45170, + "name": "Compound_45170", + "mw": 257.29 + }, + { + "smiles": "CNC(=O)C1=CC=CC(=C1OC)C2=CC=CC=C2", + "cid": 45171, + "name": "Compound_45171", + "mw": 241.29 + }, + { + "smiles": "CCCCC=[NH+]CCNC(=O)C1=C(C(=CC=C1)OC)OCCC.C(=O)(C(=O)[O-])O", + "cid": 45172, + "name": "Compound_45172", + "mw": 410.47 + }, + { + "smiles": "CCCCC=NCCNC(=O)C1=C(C(=CC=C1)OC)OCCC", + "cid": 45173, + "name": "Compound_45173", + "mw": 320.43 + }, + { + "smiles": "COC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", + "cid": 45174, + "name": "Compound_45174", + "mw": 227.26 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NSC2=CC=CC=C2SNC(=O)C3=CC=CC=C3", + "cid": 45175, + "name": "Compound_45175", + "mw": 380.49 + }, + { + "smiles": "C1CC[NH+](CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 45176, + "name": "Compound_45176", + "mw": 358.91 + }, + { + "smiles": "C1CCN(CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3", + "cid": 45177, + "name": "Compound_45177", + "mw": 322.45 + }, + { + "smiles": "C(CCCCCCCCC[NH3+])CCCCCCCC[NH3+].[Cl-].[Cl-]", + "cid": 45178, + "name": "Compound_45178", + "mw": 357.45 + }, + { + "smiles": "C(CCCCCCCCCN)CCCCCCCCN", + "cid": 45179, + "name": "Compound_45179", + "mw": 284.53 + }, + { + "smiles": "C(CCCC(=N)N)CCCC(=N)N", + "cid": 45181, + "name": "Compound_45181", + "mw": 184.29 + }, + { + "smiles": "CCCCCCCCC(=O)OC(=O)C(C)OCC=C", + "cid": 45182, + "name": "Compound_45182", + "mw": 270.37 + }, + { + "smiles": "CCCCCCC(C(C)([N+](=O)[O-])Cl)O", + "cid": 45183, + "name": "Compound_45183", + "mw": 223.7 + }, + { + "smiles": "CC1(CC2CCC1C2)NC", + "cid": 45186, + "name": "Compound_45186", + "mw": 139.24 + }, + { + "smiles": "CC1C2CCC(C2)C1(C)N", + "cid": 45187, + "name": "Compound_45187", + "mw": 139.24 + }, + { + "smiles": "CCC1(CC2CCC1C2)NC", + "cid": 45188, + "name": "Compound_45188", + "mw": 153.27 + }, + { + "smiles": "CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC2(C(O2)CCC)CC", + "cid": 45190, + "name": "Compound_45190", + "mw": 424.67 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=NCC[NH2+]1.[Cl-]", + "cid": 45192, + "name": "Compound_45192", + "mw": 345.01 + }, + { + "smiles": "C1=CC(=CC=C1CC(C[Hg])O)OCC(=O)O", + "cid": 45194, + "name": "Compound_45194", + "mw": 409.81 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N.COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O", + "cid": 45195, + "name": "Compound_45195", + "mw": 765.25 + }, + { + "smiles": "COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg]", + "cid": 45196, + "name": "Compound_45196", + "mw": 510.92 + }, + { + "smiles": "CN(CCSC(=N)N)CCSC(=N)N", + "cid": 45199, + "name": "Compound_45199", + "mw": 235.38 + }, + { + "smiles": "C[NH+](CCSCCCl)CCSCCCl.[Cl-]", + "cid": 45200, + "name": "Compound_45200", + "mw": 312.76 + }, + { + "smiles": "CN(CCSCCCl)CCSCCCl", + "cid": 45201, + "name": "Compound_45201", + "mw": 276.3 + }, + { + "smiles": "CN(CCSSC#N)CCSSC#N", + "cid": 45202, + "name": "Compound_45202", + "mw": 265.45 + }, + { + "smiles": "CC[NH+](CCCl)CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 45203, + "name": "Compound_45203", + "mw": 399.19 + }, + { + "smiles": "C(CCl)[NH+](CCCl)N=O.[Cl-]", + "cid": 45204, + "name": "Compound_45204", + "mw": 207.49 + }, + { + "smiles": "C(CCl)N(CCCl)N=O", + "cid": 45205, + "name": "Compound_45205", + "mw": 171.03 + }, + { + "smiles": "C1COCC[NH+]1CC[NH2+]CCOC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 45206, + "name": "Compound_45206", + "mw": 413.39 + }, + { + "smiles": "C1COCCN1CCNCCOC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45207, + "name": "Compound_45207", + "mw": 340.47 + }, + { + "smiles": "C(CCl)N(CCCl)Cl", + "cid": 45208, + "name": "Compound_45208", + "mw": 176.47 + }, + { + "smiles": "C1C2=CC=CC=C2C(=CCC[NH3+])C3=CC=CC=C3O1.[Cl-]", + "cid": 45209, + "name": "Compound_45209", + "mw": 287.79 + }, + { + "smiles": "CC1=CC=C(C=C1)C[NH+](CCCl)CC2=CC=C(C=C2)C.[Cl-]", + "cid": 45210, + "name": "Compound_45210", + "mw": 324.29 + }, + { + "smiles": "CC1=CC=C(C=C1)CN(CCCl)CC2=CC=C(C=C2)C", + "cid": 45211, + "name": "Compound_45211", + "mw": 287.83 + }, + { + "smiles": "CC(C)(C[NH+](CC1=CC=CC=C1)CC2=CC=CC=C2)Cl.[Cl-]", + "cid": 45212, + "name": "Compound_45212", + "mw": 324.29 + }, + { + "smiles": "CC(C)(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)Cl", + "cid": 45213, + "name": "Compound_45213", + "mw": 287.83 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=C(C=C(C=C2)Cl)Cl.[Cl-]", + "cid": 45214, + "name": "Compound_45214", + "mw": 302.63 + }, + { + "smiles": "C1=CC=C(C=C1)CNCC2=C(C=C(C=C2)Cl)Cl", + "cid": 45215, + "name": "Compound_45215", + "mw": 266.17 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CC2=CC(=C(C=C2)Cl)Cl.[Cl-]", + "cid": 45216, + "name": "Compound_45216", + "mw": 302.63 + }, + { + "smiles": "C1=CC=C(C=C1)CNCC2=CC(=C(C=C2)Cl)Cl", + "cid": 45217, + "name": "Compound_45217", + "mw": 266.17 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", + "cid": 45218, + "name": "Compound_45218", + "mw": 332.92 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2", + "cid": 45219, + "name": "Compound_45219", + "mw": 296.46 + }, + { + "smiles": "C[NH2+]CCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31.[Cl-]", + "cid": 45220, + "name": "Compound_45220", + "mw": 317.82 + }, + { + "smiles": "CNCCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31", + "cid": 45221, + "name": "Compound_45221", + "mw": 281.36 + }, + { + "smiles": "CC[NH+](CC)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32.[Cl-]", + "cid": 45222, + "name": "Compound_45222", + "mw": 317.82 + }, + { + "smiles": "CCN(CC)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32", + "cid": 45223, + "name": "Compound_45223", + "mw": 281.36 + }, + { + "smiles": "C[NH+](C)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32.[Cl-]", + "cid": 45224, + "name": "Compound_45224", + "mw": 289.76 + }, + { + "smiles": "CN(C)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C32", + "cid": 45225, + "name": "Compound_45225", + "mw": 253.3 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)Br", + "cid": 45227, + "name": "Compound_45227", + "mw": 340.26 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 45230, + "name": "Compound_45230", + "mw": 333.47 + }, + { + "smiles": "CCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 45231, + "name": "Compound_45231", + "mw": 333.47 + }, + { + "smiles": "C[NH+]1CC[C@@H]2CCCC([C@@H]2C1)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 45232, + "name": "Compound_45232", + "mw": 309.84 + }, + { + "smiles": "CN1CC[C@@H]2CCCC([C@@H]2C1)OC(=O)C3=CC=CC=C3", + "cid": 45233, + "name": "Compound_45233", + "mw": 273.38 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 45234, + "name": "Compound_45234", + "mw": 452.04 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", + "cid": 45235, + "name": "Compound_45235", + "mw": 415.58 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 45236, + "name": "Compound_45236", + "mw": 452.04 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C)OC(=O)C3=CC=CC=C3", + "cid": 45237, + "name": "Compound_45237", + "mw": 415.58 + }, + { + "smiles": "CC1CCN(CC1)CC(C)C(C)OC(=O)C2=CC=CC=C2", + "cid": 45238, + "name": "Compound_45238", + "mw": 289.42 + }, + { + "smiles": "CC1CCN(CC1)CC(C)(C)COC(=O)C2=CC=CC=C2", + "cid": 45239, + "name": "Compound_45239", + "mw": 289.42 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 45240, + "name": "Compound_45240", + "mw": 305.42 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)F)I.[Cl-]", + "cid": 45241, + "name": "Compound_45241", + "mw": 401.65 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)F)I", + "cid": 45242, + "name": "Compound_45242", + "mw": 365.19 + }, + { + "smiles": "C1COCC[NH+]1CCCOC(=O)C2=CC(=C(C=C2)F)I.[Cl-]", + "cid": 45243, + "name": "Compound_45243", + "mw": 429.66 + }, + { + "smiles": "C1COCCN1CCCOC(=O)C2=CC(=C(C=C2)F)I", + "cid": 45244, + "name": "Compound_45244", + "mw": 393.2 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 45245, + "name": "Compound_45245", + "mw": 361.53 + }, + { + "smiles": "CCCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 45246, + "name": "Compound_45246", + "mw": 331.5 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC(=CC=C2)O", + "cid": 45247, + "name": "Compound_45247", + "mw": 277.36 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2O", + "cid": 45248, + "name": "Compound_45248", + "mw": 277.36 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)O", + "cid": 45249, + "name": "Compound_45249", + "mw": 277.36 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2I", + "cid": 45250, + "name": "Compound_45250", + "mw": 387.26 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)I", + "cid": 45251, + "name": "Compound_45251", + "mw": 387.26 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC(C)C", + "cid": 45252, + "name": "Compound_45252", + "mw": 333.47 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)CCC(C)C", + "cid": 45253, + "name": "Compound_45253", + "mw": 331.5 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC(C)C", + "cid": 45254, + "name": "Compound_45254", + "mw": 319.45 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C(C)C", + "cid": 45255, + "name": "Compound_45255", + "mw": 303.45 + }, + { + "smiles": "CC(C)C1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 45256, + "name": "Compound_45256", + "mw": 289.42 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC", + "cid": 45257, + "name": "Compound_45257", + "mw": 291.39 + }, + { + "smiles": "C(CCl)OC(=O)C=C(C(=O)OCCCl)Cl", + "cid": 45258, + "name": "Compound_45258", + "mw": 275.51 + }, + { + "smiles": "C(C(=O)OCF)C(=O)OCF", + "cid": 45260, + "name": "Compound_45260", + "mw": 168.09 + }, + { + "smiles": "CCC(C)OC(=O)C(CC)(CC)C(=O)OCC", + "cid": 45261, + "name": "Compound_45261", + "mw": 244.33 + }, + { + "smiles": "CCOCC=C(C#N)C#N", + "cid": 45262, + "name": "Compound_45262", + "mw": 136.15 + }, + { + "smiles": "CCOCCC=C(C#N)C#N", + "cid": 45263, + "name": "Compound_45263", + "mw": 150.18 + }, + { + "smiles": "CCN1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O", + "cid": 45264, + "name": "Compound_45264", + "mw": 345.48 + }, + { + "smiles": "C1=CC(=CC=C1C(C(=O)O)O)N(CCCl)CCCl", + "cid": 45266, + "name": "Compound_45266", + "mw": 292.16 + }, + { + "smiles": "C1CC[NH2+]CC1.C1=CC(=CC=C1C(C(=O)[O-])O)N(CCCl)CCCl", + "cid": 45267, + "name": "Compound_45267", + "mw": 377.31 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)(C(=O)OC2CCCN(C2)CC)O", + "cid": 45268, + "name": "Compound_45268", + "mw": 305.42 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1C)C)C.[Cl-]", + "cid": 45269, + "name": "Compound_45269", + "mw": 284.83 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1C)C)C", + "cid": 45270, + "name": "Compound_45270", + "mw": 248.37 + }, + { + "smiles": "C[NH+](C)CC1=CC(=C(C=C1)OC(=O)N(C)C)OC(=O)N(C)C.[Cl-]", + "cid": 45271, + "name": "Compound_45271", + "mw": 345.83 + }, + { + "smiles": "CN(C)CC1=CC(=C(C=C1)OC(=O)N(C)C)OC(=O)N(C)C", + "cid": 45272, + "name": "Compound_45272", + "mw": 309.37 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC(=O)C[NH+](C)C)C.[Cl-]", + "cid": 45273, + "name": "Compound_45273", + "mw": 242.75 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC(=O)CN(C)C)C", + "cid": 45274, + "name": "Compound_45274", + "mw": 206.29 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C[NH+](C)C)C.[Cl-]", + "cid": 45275, + "name": "Compound_45275", + "mw": 256.78 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CN(C)C)C", + "cid": 45276, + "name": "Compound_45276", + "mw": 220.32 + }, + { + "smiles": "CC1=CC(=C(C=C1C)NC(=O)C[NH+](C)C)C.[Cl-]", + "cid": 45277, + "name": "Compound_45277", + "mw": 256.78 + }, + { + "smiles": "CC1=CC(=C(C=C1C)NC(=O)CN(C)C)C", + "cid": 45278, + "name": "Compound_45278", + "mw": 220.32 + }, + { + "smiles": "CN(C)NCCSCCSCCSCCSCCSCCSCCSCCSCCSCCS", + "cid": 45279, + "name": "Compound_45279", + "mw": 661.31 + }, + { + "smiles": "CC1CCCCC12OCC(O2)OC", + "cid": 45280, + "name": "Compound_45280", + "mw": 186.25 + }, + { + "smiles": "CC1CCCC2(C1)OCC(O2)OC", + "cid": 45281, + "name": "Compound_45281", + "mw": 186.25 + }, + { + "smiles": "CC1CCC2(CC1)OCC(O2)OC", + "cid": 45282, + "name": "Compound_45282", + "mw": 186.25 + }, + { + "smiles": "CC1CCCC12OCC(O2)CO", + "cid": 45283, + "name": "Compound_45283", + "mw": 172.22 + }, + { + "smiles": "C1CC(OC1)CCC2CCC3(O2)CCCO3", + "cid": 45284, + "name": "Compound_45284", + "mw": 226.32 + }, + { + "smiles": "CCCCCCCCCC1(OCC(O1)COC(=O)N)C", + "cid": 45285, + "name": "Compound_45285", + "mw": 287.4 + }, + { + "smiles": "CCCCCC1(OCC(O1)COC(=O)C)C", + "cid": 45286, + "name": "Compound_45286", + "mw": 230.3 + }, + { + "smiles": "CN(C)CCOC1C2=C(CCC3=C1C=C(C=C3)OC)N=CC=C2", + "cid": 45288, + "name": "Compound_45288", + "mw": 312.41 + }, + { + "smiles": "CC[NH+](CC)CCC1(C2=CC=CC=C2OC1=O)C3CCCCC3.[Cl-]", + "cid": 45289, + "name": "Compound_45289", + "mw": 351.92 + }, + { + "smiles": "CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3CCCCC3", + "cid": 45290, + "name": "Compound_45290", + "mw": 315.46 + }, + { + "smiles": "CCCC[NH+](CCCC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45291, + "name": "Compound_45291", + "mw": 401.98 + }, + { + "smiles": "CCCCN(CCCC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45292, + "name": "Compound_45292", + "mw": 365.52 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45293, + "name": "Compound_45293", + "mw": 416.01 + }, + { + "smiles": "CCCCN(CCCC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45294, + "name": "Compound_45294", + "mw": 379.54 + }, + { + "smiles": "CC[NH+](CC)CCC1(C2=C(C=CC(=C2)C)OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45295, + "name": "Compound_45295", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCC1(C2=C(C=CC(=C2)C)OC1=O)C3=CC=CC=C3", + "cid": 45296, + "name": "Compound_45296", + "mw": 323.44 + }, + { + "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45297, + "name": "Compound_45297", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45298, + "name": "Compound_45298", + "mw": 323.44 + }, + { + "smiles": "CC[NH+](CC)C(C)CC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45299, + "name": "Compound_45299", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)C(C)CC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45300, + "name": "Compound_45300", + "mw": 323.44 + }, + { + "smiles": "CC[NH+](CC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45301, + "name": "Compound_45301", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45302, + "name": "Compound_45302", + "mw": 323.44 + }, + { + "smiles": "CC[NH+](CC)CCCCCCCCCCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45303, + "name": "Compound_45303", + "mw": 472.11 + }, + { + "smiles": "CCN(CC)CCCCCCCCCCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45304, + "name": "Compound_45304", + "mw": 435.65 + }, + { + "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3.[Cl-]", + "cid": 45305, + "name": "Compound_45305", + "mw": 317.82 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3", + "cid": 45306, + "name": "Compound_45306", + "mw": 281.35 + }, + { + "smiles": "C1COCC[NH+]1CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", + "cid": 45307, + "name": "Compound_45307", + "mw": 359.85 + }, + { + "smiles": "C1COCCN1CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", + "cid": 45308, + "name": "Compound_45308", + "mw": 323.39 + }, + { + "smiles": "C1COCC[NH+]1CCCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", + "cid": 45309, + "name": "Compound_45309", + "mw": 373.88 + }, + { + "smiles": "C1COCCN1CCCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", + "cid": 45310, + "name": "Compound_45310", + "mw": 337.42 + }, + { + "smiles": "C1CC[NH+](CC1)CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4.[Cl-]", + "cid": 45311, + "name": "Compound_45311", + "mw": 357.88 + }, + { + "smiles": "C1CCN(CC1)CCC2(C3=CC=CC=C3OC2=O)C4=CC=CC=C4", + "cid": 45312, + "name": "Compound_45312", + "mw": 321.42 + }, + { + "smiles": "CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C", + "cid": 45313, + "name": "Compound_45313", + "mw": 412.49 + }, + { + "smiles": "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NC)OC)OC)OC", + "cid": 45314, + "name": "Compound_45314", + "mw": 398.46 + }, + { + "smiles": "CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N", + "cid": 45315, + "name": "Compound_45315", + "mw": 370.45 + }, + { + "smiles": "CNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N", + "cid": 45316, + "name": "Compound_45316", + "mw": 356.42 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC=C", + "cid": 45317, + "name": "Compound_45317", + "mw": 317.43 + }, + { + "smiles": "CCCCN(CCCC)CCOCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 45318, + "name": "Compound_45318", + "mw": 350.5 + }, + { + "smiles": "CCN(CC)CCOCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 45319, + "name": "Compound_45319", + "mw": 294.39 + }, + { + "smiles": "CN(C)CCOCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 45320, + "name": "Compound_45320", + "mw": 266.34 + }, + { + "smiles": "CCCN(CCC)CCOCCCOC(=O)C1=CC=C(C=C1)N", + "cid": 45321, + "name": "Compound_45321", + "mw": 322.45 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)C.[Cl-]", + "cid": 45322, + "name": "Compound_45322", + "mw": 286.8 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)C", + "cid": 45323, + "name": "Compound_45323", + "mw": 250.34 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=S)C1=CC=C(C=C1)N", + "cid": 45324, + "name": "Compound_45324", + "mw": 322.52 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3", + "cid": 45325, + "name": "Compound_45325", + "mw": 367.49 + }, + { + "smiles": "CC1=CC=CC=C1OCCC(CCOC2=CC=CC=C2C)C[NH3+].[Cl-]", + "cid": 45326, + "name": "Compound_45326", + "mw": 349.9 + }, + { + "smiles": "CC1=CC=CC=C1OCCC(CCOC2=CC=CC=C2C)CN", + "cid": 45327, + "name": "Compound_45327", + "mw": 313.44 + }, + { + "smiles": "C1CCN(C1)[NH2+]CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Br.[Cl-]", + "cid": 45328, + "name": "Compound_45328", + "mw": 411.77 + }, + { + "smiles": "C1CCN(C1)NCCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Br", + "cid": 45329, + "name": "Compound_45329", + "mw": 375.31 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)OCC[NH+](C)C.[Cl-]", + "cid": 45330, + "name": "Compound_45330", + "mw": 384.75 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)OCCN(C)C", + "cid": 45331, + "name": "Compound_45331", + "mw": 348.28 + }, + { + "smiles": "COC1=CC=CC=C1OCC[NH+](CCOC2=CC=CC=C2OC)CCCl.[Cl-]", + "cid": 45332, + "name": "Compound_45332", + "mw": 416.35 + }, + { + "smiles": "COC1=CC=CC=C1OCCN(CCOC2=CC=CC=C2OC)CCCl", + "cid": 45333, + "name": "Compound_45333", + "mw": 379.88 + }, + { + "smiles": "CC1=CC=C(C=C1)OCC[NH+](CCOC2=CC=C(C=C2)C)CCCl.[Cl-]", + "cid": 45334, + "name": "Compound_45334", + "mw": 384.35 + }, + { + "smiles": "CC1=CC=C(C=C1)OCCN(CCOC2=CC=C(C=C2)C)CCCl", + "cid": 45335, + "name": "Compound_45335", + "mw": 347.89 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)Cl.[Cl-]", + "cid": 45336, + "name": "Compound_45336", + "mw": 326.27 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC(=CC=C2)Cl", + "cid": 45337, + "name": "Compound_45337", + "mw": 289.81 + }, + { + "smiles": "CC[NH+](CCOC1=CC=CC=C1C(C)C)CCCl.[Cl-]", + "cid": 45338, + "name": "Compound_45338", + "mw": 306.28 + }, + { + "smiles": "CCN(CCOC1=CC=CC=C1C(C)C)CCCl", + "cid": 45339, + "name": "Compound_45339", + "mw": 269.82 + }, + { + "smiles": "CCC1=CC(=CC=C1)OCC[NH+](CC)CCCl.[Cl-]", + "cid": 45340, + "name": "Compound_45340", + "mw": 292.25 + }, + { + "smiles": "CCC1=CC(=CC=C1)OCCN(CC)CCCl", + "cid": 45341, + "name": "Compound_45341", + "mw": 255.79 + }, + { + "smiles": "CC[NH+](CCOC1=CC=CC=C1OC)CCCl.[Cl-]", + "cid": 45342, + "name": "Compound_45342", + "mw": 294.22 + }, + { + "smiles": "CCN(CCOC1=CC=CC=C1OC)CCCl", + "cid": 45343, + "name": "Compound_45343", + "mw": 257.76 + }, + { + "smiles": "CC[NH+](CCOC1=C(C=C(C=C1)CC=C)OC)CCCl.[Cl-]", + "cid": 45344, + "name": "Compound_45344", + "mw": 334.29 + }, + { + "smiles": "CCN(CCOC1=C(C=C(C=C1)CC=C)OC)CCCl", + "cid": 45345, + "name": "Compound_45345", + "mw": 297.83 + }, + { + "smiles": "CC[NH+](CCOCCOC1=CC=CC=C1C)CCCl.[Cl-]", + "cid": 45346, + "name": "Compound_45346", + "mw": 322.28 + }, + { + "smiles": "CCN(CCOCCOC1=CC=CC=C1C)CCCl", + "cid": 45347, + "name": "Compound_45347", + "mw": 285.81 + }, + { + "smiles": "CC[NH+](CCOC1=CC=C(C=C1)C)CCCl.[Cl-]", + "cid": 45348, + "name": "Compound_45348", + "mw": 278.22 + }, + { + "smiles": "CCN(CCOC1=CC=C(C=C1)C)CCCl", + "cid": 45349, + "name": "Compound_45349", + "mw": 241.76 + }, + { + "smiles": "CC[NH+](CCOC1=CC=CC2=CC=CC=C21)CCCl.[Cl-]", + "cid": 45350, + "name": "Compound_45350", + "mw": 314.26 + }, + { + "smiles": "CCN(CCOC1=CC=CC2=CC=CC=C21)CCCl", + "cid": 45351, + "name": "Compound_45351", + "mw": 277.79 + }, + { + "smiles": "CC[NH+](CCOC1=CC2=CC=CC=C2C=C1)CCCl.[Cl-]", + "cid": 45352, + "name": "Compound_45352", + "mw": 314.26 + }, + { + "smiles": "CCN(CCOC1=CC2=CC=CC=C2C=C1)CCCl", + "cid": 45353, + "name": "Compound_45353", + "mw": 277.79 + }, + { + "smiles": "CCCCCC1=CC=CC=C1OCC[NH+](CC)CCCl.[Cl-]", + "cid": 45354, + "name": "Compound_45354", + "mw": 334.33 + }, + { + "smiles": "CCCCCC1=CC=CC=C1OCCN(CC)CCCl", + "cid": 45355, + "name": "Compound_45355", + "mw": 297.87 + }, + { + "smiles": "CC[NH+](CCOC1=CC(=C(C=C1)C)C)CCCl.[Cl-]", + "cid": 45356, + "name": "Compound_45356", + "mw": 292.25 + }, + { + "smiles": "CCN(CCOC1=CC(=C(C=C1)C)C)CCCl", + "cid": 45357, + "name": "Compound_45357", + "mw": 255.79 + }, + { + "smiles": "CC1=CC=CC=C1SCC[NH2+]CCCl.[Cl-]", + "cid": 45358, + "name": "Compound_45358", + "mw": 266.24 + }, + { + "smiles": "CC1=CC=CC=C1SCCNCCCl", + "cid": 45359, + "name": "Compound_45359", + "mw": 229.78 + }, + { + "smiles": "CCN(CC)CCSC1=CC=CC=C1Cl", + "cid": 45360, + "name": "Compound_45360", + "mw": 243.8 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3.[Cl-]", + "cid": 45361, + "name": "Compound_45361", + "mw": 373.97 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3", + "cid": 45362, + "name": "Compound_45362", + "mw": 337.51 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Cl.[Cl-]", + "cid": 45363, + "name": "Compound_45363", + "mw": 360.71 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Cl", + "cid": 45364, + "name": "Compound_45364", + "mw": 324.25 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl.[Cl-]", + "cid": 45365, + "name": "Compound_45365", + "mw": 360.71 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl", + "cid": 45366, + "name": "Compound_45366", + "mw": 324.25 + }, + { + "smiles": "CCOC1=CC(=CC(=C1OCC)OC)CCN", + "cid": 45367, + "name": "Compound_45367", + "mw": 239.31 + }, + { + "smiles": "CCN(CC)CCSC1=CC=CC=C1C", + "cid": 45368, + "name": "Compound_45368", + "mw": 223.39 + }, + { + "smiles": "CC[NH+](CC)CCSC1=CC=C(C=C1)C.[Cl-]", + "cid": 45369, + "name": "Compound_45369", + "mw": 259.85 + }, + { + "smiles": "CCN(CC)CCSC1=CC=C(C=C1)C", + "cid": 45370, + "name": "Compound_45370", + "mw": 223.39 + }, + { + "smiles": "C[NH+](C)CCOC(C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Cl-]", + "cid": 45371, + "name": "Compound_45371", + "mw": 468.04 + }, + { + "smiles": "CN(C)CCOC(C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46", + "cid": 45372, + "name": "Compound_45372", + "mw": 431.58 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", + "cid": 45373, + "name": "Compound_45373", + "mw": 319.88 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C2=CC=CC=C2C)OCCN(C)C", + "cid": 45374, + "name": "Compound_45374", + "mw": 283.42 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2C)OCC[NH+](C)C.[Cl-]", + "cid": 45375, + "name": "Compound_45375", + "mw": 319.88 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2C)OCCN(C)C", + "cid": 45376, + "name": "Compound_45376", + "mw": 283.42 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C(C2=CC=CC=C2)OCC[NH+](C)C)C.[Cl-]", + "cid": 45377, + "name": "Compound_45377", + "mw": 333.9 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C(C2=CC=CC=C2)OCCN(C)C)C", + "cid": 45378, + "name": "Compound_45378", + "mw": 297.44 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32.[Cl-]", + "cid": 45379, + "name": "Compound_45379", + "mw": 341.88 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC3=CC=CC=C32", + "cid": 45380, + "name": "Compound_45380", + "mw": 305.42 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CS2.[Cl-]", + "cid": 45381, + "name": "Compound_45381", + "mw": 297.85 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CS2", + "cid": 45382, + "name": "Compound_45382", + "mw": 261.39 + }, + { + "smiles": "CCCC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", + "cid": 45383, + "name": "Compound_45383", + "mw": 333.9 + }, + { + "smiles": "CCCC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", + "cid": 45384, + "name": "Compound_45384", + "mw": 297.44 + }, + { + "smiles": "CC(C)[NH2+]CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 45385, + "name": "Compound_45385", + "mw": 305.85 + }, + { + "smiles": "CC(C)NCCOC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 45386, + "name": "Compound_45386", + "mw": 269.39 + }, + { + "smiles": "C1COCCN1[NH2+]CCOC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 45387, + "name": "Compound_45387", + "mw": 348.87 + }, + { + "smiles": "C1COCCN1NCCOC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45388, + "name": "Compound_45388", + "mw": 312.41 + }, + { + "smiles": "CC1=CC=CC=C1OCC[NH2+]CCO.[Cl-]", + "cid": 45389, + "name": "Compound_45389", + "mw": 231.72 + }, + { + "smiles": "CC1=CC=CC=C1OCCNCCO", + "cid": 45390, + "name": "Compound_45390", + "mw": 195.26 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)I.[Cl-]", + "cid": 45391, + "name": "Compound_45391", + "mw": 417.72 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)I", + "cid": 45392, + "name": "Compound_45392", + "mw": 381.26 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]", + "cid": 45393, + "name": "Compound_45393", + "mw": 333.9 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", + "cid": 45394, + "name": "Compound_45394", + "mw": 297.44 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH2+]N3CCOCC3.[Cl-]", + "cid": 45395, + "name": "Compound_45395", + "mw": 362.9 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCOCC3", + "cid": 45396, + "name": "Compound_45396", + "mw": 326.44 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN[NH+]3CCCCC3.[Cl-]", + "cid": 45397, + "name": "Compound_45397", + "mw": 360.93 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCCCC3", + "cid": 45398, + "name": "Compound_45398", + "mw": 324.47 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN[NH+]3CCCC3.[Cl-]", + "cid": 45399, + "name": "Compound_45399", + "mw": 346.9 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNN3CCCC3", + "cid": 45400, + "name": "Compound_45400", + "mw": 310.44 + }, + { + "smiles": "C1CCN(CC1)C(CN)C2=CC=CS2", + "cid": 45402, + "name": "Compound_45402", + "mw": 210.35 + }, + { + "smiles": "CC1=CC=CC=C1OCC[NH2+]CCOC2=CC=CC=C2C.[Cl-]", + "cid": 45403, + "name": "Compound_45403", + "mw": 321.85 + }, + { + "smiles": "CC1=CC=CC=C1OCCNCCOC2=CC=CC=C2C", + "cid": 45404, + "name": "Compound_45404", + "mw": 285.39 + }, + { + "smiles": "C1=CC=C(C=C1)C(CN)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 45406, + "name": "Compound_45406", + "mw": 273.38 + }, + { + "smiles": "CCN(CC)CCCC(=O)OCC", + "cid": 45407, + "name": "Compound_45407", + "mw": 187.28 + }, + { + "smiles": "C1=CC=C(C=C1)C(CSSCC(C2=CC=CC=C2)[NH3+])[NH3+].[Cl-].[Cl-]", + "cid": 45408, + "name": "Compound_45408", + "mw": 377.41 + }, + { + "smiles": "C1=CC=C(C=C1)C(CSSCC(C2=CC=CC=C2)N)N", + "cid": 45409, + "name": "Compound_45409", + "mw": 304.48 + }, + { + "smiles": "C(C[NH+](CC[NH2+]CCCl)CCCl)[NH2+]CCCl.[Cl-].[Cl-].[Cl-]", + "cid": 45410, + "name": "Compound_45410", + "mw": 400.05 + }, + { + "smiles": "C(CN(CCNCCCl)CCCl)NCCCl", + "cid": 45411, + "name": "Compound_45411", + "mw": 290.67 + }, + { + "smiles": "CC[NH+](CC[NH+](CC)CCCl)CCCl.[Cl-].[Cl-]", + "cid": 45412, + "name": "Compound_45412", + "mw": 314.13 + }, + { + "smiles": "CCN(CCN(CC)CCCl)CCCl", + "cid": 45413, + "name": "Compound_45413", + "mw": 241.21 + }, + { + "smiles": "CC[N+]1(CC1)CCO.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 45415, + "name": "Compound_45415", + "mw": 408.35 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CC1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 45416, + "name": "Compound_45416", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 45417, + "name": "Compound_45417", + "mw": 323.44 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C3=C1C=C(C=C3)N.[Cl-]", + "cid": 45420, + "name": "Compound_45420", + "mw": 360.89 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=C1C=C(C=C3)N", + "cid": 45421, + "name": "Compound_45421", + "mw": 324.42 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 45422, + "name": "Compound_45422", + "mw": 416.0 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 45423, + "name": "Compound_45423", + "mw": 379.54 + }, + { + "smiles": "CC[NH+](CC)C(C)COC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 45424, + "name": "Compound_45424", + "mw": 359.9 + }, + { + "smiles": "CCN(CC)C(C)COC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 45425, + "name": "Compound_45425", + "mw": 323.44 + }, + { + "smiles": "CC=CNCCNC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", + "cid": 45426, + "name": "Compound_45426", + "mw": 300.83 + }, + { + "smiles": "C(C[NH+](CCCl)CCCl)[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 45427, + "name": "Compound_45427", + "mw": 383.02 + }, + { + "smiles": "C(CN(CCCl)CCCl)N(CCCl)CCCl", + "cid": 45428, + "name": "Compound_45428", + "mw": 310.1 + }, + { + "smiles": "CCOC=C(OCC)Cl", + "cid": 45429, + "name": "Compound_45429", + "mw": 150.61 + }, + { + "smiles": "CCOC(=C(OCC)Cl)Cl", + "cid": 45430, + "name": "Compound_45430", + "mw": 185.05 + }, + { + "smiles": "CCC1C[NH+]1CCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 45432, + "name": "Compound_45432", + "mw": 426.79 + }, + { + "smiles": "CCC1CN1CCCl", + "cid": 45433, + "name": "Compound_45433", + "mw": 133.62 + }, + { + "smiles": "CC1=CC2=C(C=C1)C=CC3=C2C4=C(N3)C5=CC=CC=C5C=C4", + "cid": 45434, + "name": "Compound_45434", + "mw": 281.36 + }, + { + "smiles": "C1CC2=C(C=C1)C=CC(C3=CC=CC=C3C2)O", + "cid": 45437, + "name": "Compound_45437", + "mw": 224.3 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2NCC3=C1C=C(C=C3)Cl", + "cid": 45438, + "name": "Compound_45438", + "mw": 315.85 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2CNC3=CC=CC=C31", + "cid": 45439, + "name": "Compound_45439", + "mw": 295.43 + }, + { + "smiles": "C=CCN1CC2=C(C=CC(=C2)Cl)C3=C(C1)C=C(C=C3)Cl", + "cid": 45440, + "name": "Compound_45440", + "mw": 304.22 + }, + { + "smiles": "C(CCF)COC(C(Cl)(Cl)Cl)Cl", + "cid": 45441, + "name": "Compound_45441", + "mw": 257.95 + }, + { + "smiles": "CC(C)CCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 45442, + "name": "Compound_45442", + "mw": 336.47 + }, + { + "smiles": "CC[NH+](CC)CCSC1=CC=CC=C1OC.[Cl-]", + "cid": 45443, + "name": "Compound_45443", + "mw": 275.85 + }, + { + "smiles": "CCN(CC)CCSC1=CC=CC=C1OC", + "cid": 45444, + "name": "Compound_45444", + "mw": 239.38 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=C3C(=NC4=C2C5=CC=CC=C5C=C4)C=CC6=CC=CC=C63", + "cid": 45445, + "name": "Compound_45445", + "mw": 424.55 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCCO", + "cid": 45446, + "name": "Compound_45446", + "mw": 179.26 + }, + { + "smiles": "C1CC[NH+](CC1)CC(C2=CC3=C(C=CC4=CC=CC=C43)C=C2)O.[Cl-]", + "cid": 45447, + "name": "Compound_45447", + "mw": 341.88 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC3=C(C=CC4=CC=CC=C43)C=C2)O", + "cid": 45448, + "name": "Compound_45448", + "mw": 305.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNN)O.Cl", + "cid": 45449, + "name": "Compound_45449", + "mw": 188.66 + }, + { + "smiles": "C1=CC=C(C=C1)C(CNN)O", + "cid": 45450, + "name": "Compound_45450", + "mw": 152.2 + }, + { + "smiles": "CCCOCCOP(=O)(OCCOCCC)OCCOCCC", + "cid": 45451, + "name": "Compound_45451", + "mw": 356.4 + }, + { + "smiles": "C(CSCCCl)OCCSCCCl", + "cid": 45452, + "name": "Compound_45452", + "mw": 263.25 + }, + { + "smiles": "CCCCCCOC(COCC(OCC)OCCCCCC)OCC", + "cid": 45453, + "name": "Compound_45453", + "mw": 362.55 + }, + { + "smiles": "C(N=C=S)OCN=C=S", + "cid": 45454, + "name": "Compound_45454", + "mw": 160.22 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)CCOCCC3=CC4=CC=CC=C4C=C3", + "cid": 45455, + "name": "Compound_45455", + "mw": 326.44 + }, + { + "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCN(C)C", + "cid": 45456, + "name": "Compound_45456", + "mw": 291.48 + }, + { + "smiles": "CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 45457, + "name": "Compound_45457", + "mw": 361.53 + }, + { + "smiles": "C1C(O1)CC2=CC=C(C=C2)OCC3CO3", + "cid": 45458, + "name": "Compound_45458", + "mw": 206.24 + }, + { + "smiles": "COC(C(C(F)(F)F)C(F)(F)F)(F)F", + "cid": 45459, + "name": "Compound_45459", + "mw": 232.07 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 45460, + "name": "Compound_45460", + "mw": 480.22 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3.[Cl-]", + "cid": 45461, + "name": "Compound_45461", + "mw": 367.92 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 45462, + "name": "Compound_45462", + "mw": 331.46 + }, + { + "smiles": "COC1=CC2=C(C=C[NH+]=C2C=C1)C(CC3=[NH+]C=CC4=CC=CC=C43)O.[Cl-].[Cl-]", + "cid": 45463, + "name": "Compound_45463", + "mw": 403.31 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)C(CC3=NC=CC4=CC=CC=C43)O", + "cid": 45464, + "name": "Compound_45464", + "mw": 330.39 + }, + { + "smiles": "C1CN(C(=S)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 45465, + "name": "Compound_45465", + "mw": 284.3 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)[O-])C(=O)[O-].O.[Na+].[Na+]", + "cid": 45467, + "name": "Compound_45467", + "mw": 499.8 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)O)C(=O)O", + "cid": 45468, + "name": "Compound_45468", + "mw": 437.82 + }, + { + "smiles": "CC(CCN(CC(C)O)N=O)O", + "cid": 45470, + "name": "Compound_45470", + "mw": 176.22 + }, + { + "smiles": "CC(CN(CCCCO)N=O)O", + "cid": 45471, + "name": "Compound_45471", + "mw": 176.22 + }, + { + "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", + "cid": 45472, + "name": "Compound_45472", + "mw": 880.28 + }, + { + "smiles": "C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Hg+]", + "cid": 45473, + "name": "Compound_45473", + "mw": 395.74 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@@]4(C(C3C[NH+]2C1)C[C@@]56C4[C@@H]([C@@H](C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)O)(C)O.[Cl-]", + "cid": 45474, + "name": "Compound_45474", + "mw": 562.1 + }, + { + "smiles": "CCCCOC1CC1C(=O)OCCCC", + "cid": 45476, + "name": "Compound_45476", + "mw": 214.3 + }, + { + "smiles": "C[C@H]1C(C2=C(C[NH+]1C)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3.[Cl-]", + "cid": 45477, + "name": "Compound_45477", + "mw": 318.8 + }, + { + "smiles": "C[C@H]1C(C2=C(CN1C)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 45478, + "name": "Compound_45478", + "mw": 282.34 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])C=CC(=C2)OC", + "cid": 45479, + "name": "Compound_45479", + "mw": 326.4 + }, + { + "smiles": "CN1CCC2=CC3=C(C=C2C1CCC4=CC=C(C=C4)[N+](=O)[O-])OCO3", + "cid": 45480, + "name": "Compound_45480", + "mw": 340.38 + }, + { + "smiles": "CCCCCCCC(=O)N1CCC2=CC=CC=C2C1", + "cid": 45481, + "name": "Compound_45481", + "mw": 259.39 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=CC(=C3)Cl)Cl)OC)OC)OC", + "cid": 45482, + "name": "Compound_45482", + "mw": 410.34 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=CC=C3)Cl)Cl)OC)OC", + "cid": 45483, + "name": "Compound_45483", + "mw": 380.32 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C=CC=C3Cl)Cl)OC)OC", + "cid": 45484, + "name": "Compound_45484", + "mw": 380.32 + }, + { + "smiles": "C[NH+]1CCC2=CC3=C(C=C2C1CCC4=CC(=C(C=C4)Cl)Cl)OCO3.[Cl-]", + "cid": 45485, + "name": "Compound_45485", + "mw": 400.73 + }, + { + "smiles": "CN1CCC2=CC3=C(C=C2C1CCC4=CC(=C(C=C4)Cl)Cl)OCO3", + "cid": 45486, + "name": "Compound_45486", + "mw": 364.27 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O", + "cid": 45487, + "name": "Compound_45487", + "mw": 588.64 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CCN2C)OC)OC", + "cid": 45488, + "name": "Compound_45488", + "mw": 370.45 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[N+](=O)[O-])OC)OC.[Cl-]", + "cid": 45489, + "name": "Compound_45489", + "mw": 378.86 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", + "cid": 45490, + "name": "Compound_45490", + "mw": 342.4 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3[N+](=O)[O-])OC)OC", + "cid": 45491, + "name": "Compound_45491", + "mw": 356.42 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", + "cid": 45492, + "name": "Compound_45492", + "mw": 356.42 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)[N+](=O)[O-])OC)OC.[Cl-]", + "cid": 45493, + "name": "Compound_45493", + "mw": 392.88 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)[N+](=O)[O-])OC)OC", + "cid": 45494, + "name": "Compound_45494", + "mw": 356.42 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC.[Br-]", + "cid": 45495, + "name": "Compound_45495", + "mw": 451.36 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC", + "cid": 45496, + "name": "Compound_45496", + "mw": 370.45 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=CC=C3)OC)OC.[Cl-]", + "cid": 45497, + "name": "Compound_45497", + "mw": 361.91 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=CC=C3)OC)OC", + "cid": 45498, + "name": "Compound_45498", + "mw": 325.45 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=C(C=C3)Cl)Cl)Cl)OC)OC", + "cid": 45499, + "name": "Compound_45499", + "mw": 414.76 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C=C3Cl)Cl)Cl)OC)OC", + "cid": 45500, + "name": "Compound_45500", + "mw": 414.76 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)Cl)Cl)Cl)OC)OC.[Cl-]", + "cid": 45501, + "name": "Compound_45501", + "mw": 451.22 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)Cl)Cl)Cl)OC)OC", + "cid": 45502, + "name": "Compound_45502", + "mw": 414.76 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CCN1)C3=CC=CC=C3", + "cid": 45503, + "name": "Compound_45503", + "mw": 294.44 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)Cl)OC)OC.[Br-]", + "cid": 45504, + "name": "Compound_45504", + "mw": 412.76 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)Cl)OC)OC", + "cid": 45505, + "name": "Compound_45505", + "mw": 331.84 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)Cl)C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.[Br-]", + "cid": 45506, + "name": "Compound_45506", + "mw": 440.81 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)Cl)C2C3=CC(=C(C=C3CCN2C)OC)OC", + "cid": 45507, + "name": "Compound_45507", + "mw": 359.9 + }, + { + "smiles": "CCOC1=C(C=C2C([NH+](CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OCC.C(=O)(C(=O)[O-])O", + "cid": 45508, + "name": "Compound_45508", + "mw": 463.96 + }, + { + "smiles": "CCOC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OCC", + "cid": 45509, + "name": "Compound_45509", + "mw": 373.92 + }, + { + "smiles": "CC[NH+](CC)CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", + "cid": 45510, + "name": "Compound_45510", + "mw": 511.93 + }, + { + "smiles": "CCN(CC)CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 45511, + "name": "Compound_45511", + "mw": 431.02 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C([NH+]1C)CCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", + "cid": 45512, + "name": "Compound_45512", + "mw": 440.81 + }, + { + "smiles": "CC1CC2=CC(=C(C=C2C(N1C)CCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 45513, + "name": "Compound_45513", + "mw": 359.9 + }, + { + "smiles": "CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 45514, + "name": "Compound_45514", + "mw": 359.9 + }, + { + "smiles": "CC(=CCN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)C", + "cid": 45515, + "name": "Compound_45515", + "mw": 399.96 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3Cl)OC)OC.[Br-]", + "cid": 45516, + "name": "Compound_45516", + "mw": 426.78 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=CC=C3Cl)OC)OC", + "cid": 45517, + "name": "Compound_45517", + "mw": 345.87 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)Cl)OC)OC.[Cl-]", + "cid": 45518, + "name": "Compound_45518", + "mw": 382.33 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC(=CC=C3)Cl)OC)OC", + "cid": 45519, + "name": "Compound_45519", + "mw": 345.87 + }, + { + "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2OC)OC.[Cl-]", + "cid": 45520, + "name": "Compound_45520", + "mw": 382.33 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2OC)OC", + "cid": 45521, + "name": "Compound_45521", + "mw": 345.87 + }, + { + "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CCC3=CC=CC=C3)CCC4=CC=C(C=C4)Cl)OC.C(=O)(C(=O)[O-])O", + "cid": 45522, + "name": "Compound_45522", + "mw": 526.03 + }, + { + "smiles": "COC1=C(C=C2C(N(CCC2=C1)CCC3=CC=CC=C3)CCC4=CC=C(C=C4)Cl)OC", + "cid": 45523, + "name": "Compound_45523", + "mw": 436.0 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C([NH+](CC2)C)CCC3=CC=C(C=C3)Cl.[Br-]", + "cid": 45524, + "name": "Compound_45524", + "mw": 394.78 + }, + { + "smiles": "CC1=CC2=C(C=C1C)C(N(CC2)C)CCC3=CC=C(C=C3)Cl", + "cid": 45525, + "name": "Compound_45525", + "mw": 313.87 + }, + { + "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2)OC.[Cl-]", + "cid": 45526, + "name": "Compound_45526", + "mw": 352.31 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2)OC", + "cid": 45527, + "name": "Compound_45527", + "mw": 315.84 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)Cl)OC)OC.[Br-]", + "cid": 45528, + "name": "Compound_45528", + "mw": 440.81 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)Cl)OC)OC", + "cid": 45529, + "name": "Compound_45529", + "mw": 359.9 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC.[Br-]", + "cid": 45530, + "name": "Compound_45530", + "mw": 456.81 + }, + { + "smiles": "CN1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC", + "cid": 45531, + "name": "Compound_45531", + "mw": 375.9 + }, + { + "smiles": "CC1CC2=C(C=C(C(=C2)C)C)C([NH+]1C)CCC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 45532, + "name": "Compound_45532", + "mw": 364.36 + }, + { + "smiles": "CC1CC2=C(C=C(C(=C2)C)C)C(N1C)CCC3=CC=C(C=C3)Cl", + "cid": 45533, + "name": "Compound_45533", + "mw": 327.9 + }, + { + "smiles": "COC1=C(C=C2CN(CCC2=C1)CCCC3=CC=C(C=C3)Cl)OC", + "cid": 45535, + "name": "Compound_45535", + "mw": 345.87 + }, + { + "smiles": "CCOC1=C(C=C2C[NH+](CCC2=C1)C)OCC.[Cl-]", + "cid": 45536, + "name": "Compound_45536", + "mw": 271.79 + }, + { + "smiles": "CCOC1=C(C=C2CN(CCC2=C1)C)OCC", + "cid": 45537, + "name": "Compound_45537", + "mw": 235.33 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2O)O.[Cl-]", + "cid": 45538, + "name": "Compound_45538", + "mw": 215.68 + }, + { + "smiles": "CN1CCC2=C(C1)C=CC(=C2O)O", + "cid": 45539, + "name": "Compound_45539", + "mw": 179.22 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1)O)O.[Cl-]", + "cid": 45540, + "name": "Compound_45540", + "mw": 215.68 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C=CC(=C2OC)OC.[Cl-]", + "cid": 45541, + "name": "Compound_45541", + "mw": 243.73 + }, 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"Compound_45550", + "mw": 227.69 + }, + { + "smiles": "CN1CCC2=C(C1)C3=C(C=C2)OCO3", + "cid": 45551, + "name": "Compound_45551", + "mw": 191.23 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)CCCC2", + "cid": 45552, + "name": "Compound_45552", + "mw": 289.85 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=CC=C3[N+](=O)[O-])CCCC2", + "cid": 45553, + "name": "Compound_45553", + "mw": 300.4 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC(=CC=C3)[N+](=O)[O-])CCCC2", + "cid": 45554, + "name": "Compound_45554", + "mw": 300.4 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])CCCC2", + "cid": 45555, + "name": "Compound_45555", + "mw": 300.4 + }, + { + "smiles": "CC(=O)OC(CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 45556, + "name": "Compound_45556", + "mw": 440.37 + }, + { + "smiles": "CC(=O)OC(CC1C2=CC(=C(C=C2CCN1C)OC)OC)C3=CC=C(C=C3)Cl", + "cid": 45557, + "name": "Compound_45557", + "mw": 403.91 + }, + { + "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CC=C)CCC3=CC=C(C=C3)Cl)OC.[Cl-]", + "cid": 45558, + "name": "Compound_45558", + "mw": 408.37 + }, + { + "smiles": "COC1=C(C=C2C(N(CCC2=C1)CC=C)CCC3=CC=C(C=C3)Cl)OC", + "cid": 45559, + "name": "Compound_45559", + "mw": 371.91 + }, + { + "smiles": "COC1=C(C=C2C([NH+](CCC2=C1)CC=C)CCC3=CC=C(C=C3)[N+](=O)[O-])OC.[Cl-]", + "cid": 45560, + "name": "Compound_45560", + "mw": 418.92 + }, + { + "smiles": "COC1=C(C=C2C(N(CCC2=C1)CC=C)CCC3=CC=C(C=C3)[N+](=O)[O-])OC", + "cid": 45561, + "name": "Compound_45561", + "mw": 382.46 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C=CC2=CC=CC=C2", + "cid": 45562, + "name": "Compound_45562", + "mw": 287.4 + }, + { + "smiles": "C1=CC=C(C=C1)C=CC(=O)[O-].C1=CC=C(C=C1)C=CC(=O)[O-].[Ni+2]", + "cid": 45563, + "name": "Compound_45563", + "mw": 353.0 + }, + { + "smiles": "CC1=CC=CC=C1C=CC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 45564, + "name": "Compound_45564", + "mw": 336.31 + }, + { + "smiles": "CC1=CC=CC=C1C=CCN(CCCl)CC2=CC=CC=C2", + "cid": 45565, + "name": "Compound_45565", + "mw": 299.84 + }, + { + "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[Y+3]", + "cid": 45566, + "name": "Compound_45566", + "mw": 662.25 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C.[Cl-]", + "cid": 45567, + "name": "Compound_45567", + "mw": 339.82 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=CC(=O)N)C#N)Cl", + "cid": 45569, + "name": "Compound_45569", + "mw": 206.63 + }, + { + "smiles": "CO[C@H]1CC=C2CC[NH+]3C2(C1)C4=CC5=C(C=C4CC3)OCO5.[Br-]", + "cid": 45570, + "name": "Compound_45570", + "mw": 380.28 + }, + { + "smiles": "CO[C@H]1CC=C2CCN3C2(C1)C4=CC5=C(C=C4CC3)OCO5", + "cid": 45571, + "name": "Compound_45571", + "mw": 299.37 + }, + { + "smiles": "C(CSCCBr)SCCBr", + "cid": 45572, + "name": "Compound_45572", + "mw": 308.1 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 45573, + "name": "Compound_45573", + "mw": 382.54 + }, + { + "smiles": "C(COCCF)OCCF", + "cid": 45574, + "name": "Compound_45574", + "mw": 154.16 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)OCCSCCSCCOC3=CC4=CC=CC=C4C=C3", + "cid": 45575, + "name": "Compound_45575", + "mw": 434.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCSCCN3C(=O)C4=CC=CC=C4C3=O", + "cid": 45576, + "name": "Compound_45576", + "mw": 440.55 + }, + { + "smiles": "C1CCC2=C(C1)C=CC=C2C(C3=CC=CC4=C3CCCC4)C(Cl)(Cl)Cl", + "cid": 45577, + "name": "Compound_45577", + "mw": 393.78 + }, + { + "smiles": "C1CCC(C(C1)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Na+].[Na+].[Na+]", + "cid": 45578, + "name": "Compound_45578", + "mw": 398.3 + }, + { + "smiles": "C1CCC(C(C1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)O", + "cid": 45579, + "name": "Compound_45579", + "mw": 332.35 + }, + { + "smiles": "CCCC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45581, + "name": "Compound_45581", + "mw": 252.79 + }, + { + "smiles": "CCCCNCCC1=CNC2=CC=CC=C21", + "cid": 45582, + "name": "Compound_45582", + "mw": 216.33 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4.[Cl-]", + "cid": 45583, + "name": "Compound_45583", + "mw": 376.93 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4", + "cid": 45584, + "name": "Compound_45584", + "mw": 340.47 + }, + { + "smiles": "CC(C)C[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45585, + "name": "Compound_45585", + "mw": 252.79 + }, + { + "smiles": "CC(C)CNCCC1=CNC2=CC=CC=C21", + "cid": 45586, + "name": "Compound_45586", + "mw": 216.33 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)C3CCC[NH2+]3.[Cl-]", + "cid": 45587, + "name": "Compound_45587", + "mw": 236.75 + }, + { + "smiles": "CN1C=C(C2=CC=CC=C21)C3CCCN3", + "cid": 45588, + "name": "Compound_45588", + "mw": 200.28 + }, + { + "smiles": "CC(C)[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45589, + "name": "Compound_45589", + "mw": 238.76 + }, + { + "smiles": "CC(C)NCCC1=CNC2=CC=CC=C21", + "cid": 45590, + "name": "Compound_45590", + "mw": 202.3 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 45591, + "name": "Compound_45591", + "mw": 286.81 + }, + { + "smiles": "C1=CC=C(C=C1)CNCCC2=CNC3=CC=CC=C32", + "cid": 45592, + "name": "Compound_45592", + "mw": 250.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC[NH2+]CC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 45593, + "name": "Compound_45593", + "mw": 321.25 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNCC3=CC=C(C=C3)Cl", + "cid": 45594, + "name": "Compound_45594", + "mw": 284.79 + }, + { + "smiles": "CC[NH+](CC)CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45595, + "name": "Compound_45595", + "mw": 252.79 + }, + { + "smiles": "CC(C)C[NH+](CCC1=CNC2=CC=CC=C21)CC(C)C.[Cl-]", + "cid": 45596, + "name": "Compound_45596", + "mw": 308.9 + }, + { + "smiles": "CC(C)CN(CCC1=CNC2=CC=CC=C21)CC(C)C", + "cid": 45597, + "name": "Compound_45597", + "mw": 272.44 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCN(CC3)C4=CC=CC=C4OC)OC.Cl.Cl", + "cid": 45598, + "name": "Compound_45598", + "mw": 466.45 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCN3CCN(CC3)C4=CC=CC=C4OC)OC", + "cid": 45599, + "name": "Compound_45599", + "mw": 393.53 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=C(N2)C)CCC3CCNC3)OC", + "cid": 45600, + "name": "Compound_45600", + "mw": 272.39 + }, + { + "smiles": "CC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45601, + "name": "Compound_45601", + "mw": 224.74 + }, + { + "smiles": "CC(C1=CC=CC=C1)[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 45602, + "name": "Compound_45602", + "mw": 300.83 + }, + { + "smiles": "CC(C1=CC=CC=C1)NCCC2=CNC3=CC=CC=C32", + "cid": 45603, + "name": "Compound_45603", + "mw": 264.37 + }, + { + "smiles": "CCC[NH2+]CCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 45604, + "name": "Compound_45604", + "mw": 238.76 + }, + { + "smiles": "CCCNCCC1=CNC2=CC=CC=C21", + "cid": 45605, + "name": "Compound_45605", + "mw": 202.3 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Br)[I+]C2=C(C=C(C=C2)Cl)Br.[Cl-]", + "cid": 45606, + "name": "Compound_45606", + "mw": 543.25 + }, + { + "smiles": "C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.C1=CC(=CC=C1Br)[I+]C2=CC=C(C=C2)Br.[O-]S(=O)(=O)[O-]", + "cid": 45608, + "name": "Compound_45608", + "mw": 973.88 + }, + { + "smiles": "C1=CC(=CC=C1I)[I+]C2=CC=C(C=C2)I.C1=CC(=CC=C1I)[I+]C2=CC=C(C=C2)I.[O-]S(=O)(=O)[O-]", + "cid": 45609, + "name": "Compound_45609", + "mw": 1161.88 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 45611, + "name": "Compound_45611", + "mw": 343.85 + }, + { + "smiles": "CCOC1=C(C=CC=C1OC)C(=O)OCCN2CCCCC2", + "cid": 45612, + "name": "Compound_45612", + "mw": 307.39 + }, + { + "smiles": "CCCC1(C2=C(C=CC(=C2)C)OC1=O)CC[NH+](CC)CC.[Cl-]", + "cid": 45613, + "name": "Compound_45613", + "mw": 325.88 + }, + { + "smiles": "CCCC1(C2=C(C=CC(=C2)C)OC1=O)CCN(CC)CC", + "cid": 45614, + "name": "Compound_45614", + "mw": 289.42 + }, + { + "smiles": "CC1=CC=CC=C1OCC[NH2+]CCCl.[Cl-]", + "cid": 45615, + "name": "Compound_45615", + "mw": 250.17 + }, + { + "smiles": "CC1=CC=CC=C1OCCNCCCl", + "cid": 45616, + "name": "Compound_45616", + "mw": 213.71 + }, + { + "smiles": "C1COCCN1[NH2+]CCOC(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 45617, + "name": "Compound_45617", + "mw": 417.76 + }, + { + "smiles": "C1COCCN1NCCOC(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 45618, + "name": "Compound_45618", + "mw": 381.3 + }, + { + "smiles": "B(O)(O)OC(C)CN(CCN(CC(C)OB(O)O)CC(C)OB(O)O)CC(C)OB(O)O", + "cid": 45619, + "name": "Compound_45619", + "mw": 467.69 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 45620, + "name": "Compound_45620", + "mw": 344.89 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 45621, + "name": "Compound_45621", + "mw": 308.43 + }, + { + "smiles": "C(CCl)SC(=S)SCCCl", + "cid": 45622, + "name": "Compound_45622", + "mw": 235.23 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3CC4=CC=CC=C42", + "cid": 45626, + "name": "Compound_45626", + "mw": 315.37 + }, + { + "smiles": "CC(=O)N(C)CCS", + "cid": 45629, + "name": "Compound_45629", + "mw": 133.22 + }, + { + "smiles": "CC(=O)O.CC(=O)O.C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-]", + "cid": 45630, + "name": "Compound_45630", + "mw": 657.39 + }, + { + "smiles": "C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-]", + "cid": 45631, + "name": "Compound_45631", + "mw": 537.29 + }, + { + "smiles": "C1=CC=C(C=C1)[NH+](CCSCCCl)CCSCCCl.[Cl-]", + "cid": 45632, + "name": "Compound_45632", + "mw": 374.83 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCSCCCl)CCSCCCl", + "cid": 45633, + "name": "Compound_45633", + "mw": 338.37 + }, + { + "smiles": "C1C(O1)COCCON(C2=CC=CC=C2)OCCOCC3CO3", + "cid": 45634, + "name": "Compound_45634", + "mw": 325.36 + }, + { + "smiles": "C1=C(C=C(C(=C1[Hg])N)[Hg])[N+](=O)[O-].O.O", + "cid": 45635, + "name": "Compound_45635", + "mw": 573.32 + }, + { + "smiles": "CC[NH+](CCCl)C1=CC=CC=C1.[Cl-]", + "cid": 45636, + "name": "Compound_45636", + "mw": 220.14 + }, + { + "smiles": "CC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)Cl", + "cid": 45637, + "name": "Compound_45637", + "mw": 273.77 + }, + { + "smiles": "CC[NH+](CC)CCN(CC)C1=CC=CC=C1.[Cl-]", + "cid": 45638, + "name": "Compound_45638", + "mw": 256.82 + }, + { + "smiles": "CCN(CC)CCN(CC)C1=CC=CC=C1", + "cid": 45639, + "name": "Compound_45639", + "mw": 220.36 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45640, + "name": "Compound_45640", + "mw": 616.45 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45642, + "name": "Compound_45642", + "mw": 602.43 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45644, + "name": "Compound_45644", + "mw": 574.37 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 45646, + "name": "Compound_45646", + "mw": 392.22 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 45648, + "name": "Compound_45648", + "mw": 462.16 + }, + { + "smiles": "C[N+](C)(C)CCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 45650, + "name": "Compound_45650", + "mw": 504.24 + }, + { + "smiles": "C[N+](C)(C)CCCCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 45652, + "name": "Compound_45652", + "mw": 532.29 + }, + { + "smiles": "C[N+](C)(C)CCCCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 45654, + "name": "Compound_45654", + "mw": 518.26 + }, + { + "smiles": "C[N+](C)(C)CCCC1=CC=C(C=C1)[N+](C)(C)C.[I-].[I-]", + "cid": 45656, + "name": "Compound_45656", + "mw": 490.21 + }, + { + "smiles": "CCCC[N+](C)(C)C.[OH-]", + "cid": 45658, + "name": "Compound_45658", + "mw": 133.23 + }, + { + "smiles": "C[N+](C)(CCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 45659, + "name": "Compound_45659", + "mw": 620.47 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC(=C1)NC(=O)N.[I-]", + "cid": 45661, + "name": "Compound_45661", + "mw": 321.16 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)NC(=O)N.[I-]", + "cid": 45663, + "name": "Compound_45663", + "mw": 321.16 + }, + { + "smiles": "CC[N+](C)(CC)CCS(=O)CC[N+](C)(CC)CC.[I-].[I-]", + "cid": 45665, + "name": "Compound_45665", + "mw": 532.31 + }, + { + "smiles": "CC[N+](C)(C)CCS(=O)CC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 45667, + "name": "Compound_45667", + "mw": 410.26 + }, + { + "smiles": "CC[N+](CC)(CC)CCS(=O)CC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45669, + "name": "Compound_45669", + "mw": 466.37 + }, + { + "smiles": "C[N+](C)(C)CCS(=O)CC[N+](C)(C)C.[I-].[I-]", + "cid": 45671, + "name": "Compound_45671", + "mw": 476.21 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]", + "cid": 45673, + "name": "Compound_45673", + "mw": 385.51 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1CCCC2[N+](C)(C)C.[I-]", + "cid": 45675, + "name": "Compound_45675", + "mw": 390.26 + }, + { + "smiles": "CNC(=O)OC1=C2CCCCC2=C(C=C1)[N+](C)(C)C.[I-]", + "cid": 45677, + "name": "Compound_45677", + "mw": 390.26 + }, + { + "smiles": "CC[N+](C)(CC)CCCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 45679, + "name": "Compound_45679", + "mw": 390.25 + }, + { + "smiles": "CC[N+](C)(C)CCSCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 45681, + "name": "Compound_45681", + "mw": 394.26 + }, + { + "smiles": "CC[N+](CC)(CC)CCSCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45682, + "name": "Compound_45682", + "mw": 450.37 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-]", + "cid": 45684, + "name": "Compound_45684", + "mw": 350.26 + }, + { + "smiles": "CC[N+](CC)(CC)CCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45686, + "name": "Compound_45686", + "mw": 560.35 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCC1=CC=C(C=C1)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45688, + "name": "Compound_45688", + "mw": 588.4 + }, + { + "smiles": "CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H](C([C@]5(C4[C@@H](C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C", + "cid": 45690, + "name": "Compound_45690", + "mw": 693.88 + }, + { + "smiles": "CC(C)(C)C1=CC=C(O1)C(=O)N", + "cid": 45692, + "name": "Compound_45692", + "mw": 167.21 + }, + { + "smiles": "CC(C)(C)COC(=O)NC1=CC=CO1", + "cid": 45693, + "name": "Compound_45693", + "mw": 197.23 + }, + { + "smiles": "CCCOC(=O)NC1=CC=CO1", + "cid": 45694, + "name": "Compound_45694", + "mw": 169.18 + }, + { + "smiles": "CC(C1=CC=CO1)NC2=NCCO2", + "cid": 45695, + "name": "Compound_45695", + "mw": 180.21 + }, + { + "smiles": "C1CC(OC1)CN(CCCl)CCCl", + "cid": 45696, + "name": "Compound_45696", + "mw": 226.15 + }, + { + "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", + "cid": 45697, + "name": "Compound_45697", + "mw": 387.9 + }, + { + "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(CNC(C)(C)C)O", + "cid": 45698, + "name": "Compound_45698", + "mw": 351.44 + }, + { + "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(C[NH2+]C(C)C)O.[Cl-]", + "cid": 45699, + "name": "Compound_45699", + "mw": 373.88 + }, + { + "smiles": "CC1CC2=C(O1)C(=C3C(=C(CCO3)O)C2)OCC(CNC(C)C)O", + "cid": 45700, + "name": "Compound_45700", + "mw": 337.42 + }, + { + "smiles": "CC1=CC2=C(O1)C(=C3C(=C(C=CO3)OCC(C[NH+](CC4=CC=CC=C4)C(C)C)O)C2=O)OC.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 45701, + "name": "Compound_45701", + "mw": 643.64 + }, + { + "smiles": "CCC(C)[NH2+]CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13.[Cl-]", + "cid": 45706, + "name": "Compound_45706", + "mw": 345.87 + }, + { + "smiles": "CCC(C)NCCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13", + "cid": 45707, + "name": "Compound_45707", + "mw": 309.41 + }, + { + "smiles": "C[NH+]1CCC(CC1)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 45708, + "name": "Compound_45708", + "mw": 343.85 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 45709, + "name": "Compound_45709", + "mw": 307.39 + }, + { + "smiles": "C1C[NH+](CCC1OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)CCC5=CC=CC=C5.[Cl-]", + "cid": 45710, + "name": "Compound_45710", + "mw": 433.98 + }, + { + "smiles": "C1CN(CCC1OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)CCC5=CC=CC=C5", + "cid": 45711, + "name": "Compound_45711", + "mw": 397.52 + }, + { + "smiles": "CC1CC(CC([NH+]1C)C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 45712, + "name": "Compound_45712", + "mw": 371.91 + }, + { + "smiles": "CC1CC(CC(N1C)C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 45713, + "name": "Compound_45713", + "mw": 335.45 + }, + { + "smiles": "CC(C)(C)N(C)C=O", + "cid": 45714, + "name": "Compound_45714", + "mw": 115.18 + }, + { + "smiles": "C(COC(=O)C=CC(=O)OCCOCCCl)OCCCl", + "cid": 45715, + "name": "Compound_45715", + "mw": 329.18 + }, + { + "smiles": "CCCC[N+](CC)(CC)CC.[OH-]", + "cid": 45718, + "name": "Compound_45718", + "mw": 175.32 + }, + { + "smiles": "C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[NH3+].[O-][As](=O)([O-])[O-]", + "cid": 45720, + "name": "Compound_45720", + "mw": 421.33 + }, + { + "smiles": "CC[N+](CC)(CCCCCCCCCC[N+](CC)(CC)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 45723, + "name": "Compound_45723", + "mw": 774.77 + }, + { + "smiles": "C[N+](C)(CCCCCCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 45725, + "name": "Compound_45725", + "mw": 718.66 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C=CC=CC=[N+](CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", + "cid": 45727, + "name": "Compound_45727", + "mw": 493.09 + }, + { + "smiles": "CCCC[N+](CC)(CC)CCCC.[OH-]", + "cid": 45729, + "name": "Compound_45729", + "mw": 203.37 + }, + { + "smiles": "CCC[N+](CC)(CC)CCOCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 45731, + "name": "Compound_45731", + "mw": 420.27 + }, + { + "smiles": "CCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCC.[Br-].[Br-]", + "cid": 45733, + "name": "Compound_45733", + "mw": 462.36 + }, + { + "smiles": "CCCCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCCCC.[Br-].[Br-]", + "cid": 45735, + "name": "Compound_45735", + "mw": 546.52 + }, + { + "smiles": "CCCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCCC.[Br-].[Br-]", + "cid": 45737, + "name": "Compound_45737", + "mw": 518.46 + }, + { + "smiles": "CC[N+](CC)(CCO)CCOCC[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 45739, + "name": "Compound_45739", + "mw": 438.24 + }, + { + "smiles": "CCCCC[N+](C)(C)CCOCC[N+](CC)(CC)CCCCC.[Br-].[Br-]", + "cid": 45741, + "name": "Compound_45741", + "mw": 490.41 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Cl-]", + "cid": 45743, + "name": "Compound_45743", + "mw": 375.9 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.COS(=O)(=O)[O-]", + "cid": 45744, + "name": "Compound_45744", + "mw": 348.42 + }, + { + "smiles": "CC(=O)OCC[N+](=CC1=CN=C(N1C)[N+](=O)[O-])[O-]", + "cid": 45745, + "name": "Compound_45745", + "mw": 256.22 + }, + { + "smiles": "C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O", + "cid": 45746, + "name": "Compound_45746", + "mw": 198.13 + }, + { + "smiles": "CCCCNC(=O)OC(COC1=CC=CC=C1)CCl", + "cid": 45747, + "name": "Compound_45747", + "mw": 285.77 + }, + { + "smiles": "CC1=CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N", + "cid": 45748, + "name": "Compound_45748", + "mw": 363.83 + }, + { + "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC(=O)O)N", + "cid": 45749, + "name": "Compound_45749", + "mw": 1334.56 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)O)O", + "cid": 45750, + "name": "Compound_45750", + "mw": 167.16 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 45752, + "name": "Compound_45752", + "mw": 500.25 + }, + { + "smiles": "CC[N+](C)(C)CCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45753, + "name": "Compound_45753", + "mw": 420.27 + }, + { + "smiles": "CC[N+](C)(C)CCCOCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45755, + "name": "Compound_45755", + "mw": 420.27 + }, + { + "smiles": "CC[N+](C)(C)CCS(=O)CC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45757, + "name": "Compound_45757", + "mw": 438.31 + }, + { + "smiles": "CC[N+](C)(C)CCSCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45759, + "name": "Compound_45759", + "mw": 422.31 + }, + { + "smiles": "CC[N+](C)(CC)CCSSCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 45761, + "name": "Compound_45761", + "mw": 548.38 + }, + { + "smiles": "CC[N+](C)(C)CCSSCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 45763, + "name": "Compound_45763", + "mw": 426.33 + }, + { + "smiles": "CCOC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[I-]", + "cid": 45765, + "name": "Compound_45765", + "mw": 351.18 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC1=CC=C(C=C1)OCC.[I-]", + "cid": 45767, + "name": "Compound_45767", + "mw": 393.31 + }, + { + "smiles": "C[NH+](C)CCCCCCCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 45769, + "name": "Compound_45769", + "mw": 273.29 + }, + { + "smiles": "CN(C)CCCCCCCCN(C)C", + "cid": 45770, + "name": "Compound_45770", + "mw": 200.37 + }, + { + "smiles": "CCOC(=O)CCCCCCCC(C)F", + "cid": 45771, + "name": "Compound_45771", + "mw": 218.31 + }, + { + "smiles": "CC[N+](C)(CC)CCOCCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 45773, + "name": "Compound_45773", + "mw": 392.22 + }, + { + "smiles": "CC[N+](C)(CC)CCOCCC[N+](C)(C)C.[I-].[I-]", + "cid": 45775, + "name": "Compound_45775", + "mw": 486.22 + }, + { + "smiles": "CC[N+](C)(CC)CCS(=O)CC[N+](C)(C)C.[I-].[I-]", + "cid": 45776, + "name": "Compound_45776", + "mw": 504.26 + }, + { + "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(C)C.[I-].[I-]", + "cid": 45778, + "name": "Compound_45778", + "mw": 488.26 + }, + { + "smiles": "C[N+](C)(C)C1=C(C=CC(=C1)O)O.[Br-]", + "cid": 45780, + "name": "Compound_45780", + "mw": 248.12 + }, + { + "smiles": "CC(C[N+](C)(C)C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 45782, + "name": "Compound_45782", + "mw": 289.8 + }, + { + "smiles": "C[N+](C)(C)CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 45784, + "name": "Compound_45784", + "mw": 275.78 + }, + { + "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)[N+](C)(C)C.[Cl-]", + "cid": 45786, + "name": "Compound_45786", + "mw": 289.8 + }, + { + "smiles": "CC(CC1=C(C=CC(=C1)OC)OC)[N+](C)(C)C.[Cl-]", + "cid": 45788, + "name": "Compound_45788", + "mw": 273.8 + }, + { + "smiles": "C[N+](C)(CCCl)CCCl.[Cl-]", + "cid": 45790, + "name": "Compound_45790", + "mw": 206.54 + }, + { + "smiles": "CN(C)C(=S)SC1=CC=C(C=C1)[N+](C)(C)C.[I-]", + "cid": 45792, + "name": "Compound_45792", + "mw": 382.34 + }, + { + "smiles": "CC(C)[N+](C)(C)C1=CC(=CC=C1)O.[I-]", + "cid": 45794, + "name": "Compound_45794", + "mw": 307.18 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)O)C.[Br-]", + "cid": 45796, + "name": "Compound_45796", + "mw": 260.17 + }, + { + "smiles": "CC1=C(C(=C(C=C1)[N+](C)(C)C)C)O.[Br-]", + "cid": 45798, + "name": "Compound_45798", + "mw": 260.17 + }, + { + "smiles": "CC1=CC(=CC(=C1C)OC)[N+](C)(C)C.[I-]", + "cid": 45800, + "name": "Compound_45800", + "mw": 321.2 + }, + { + "smiles": "CC[N+](C)(C)CCCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45802, + "name": "Compound_45802", + "mw": 434.3 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 45804, + "name": "Compound_45804", + "mw": 406.25 + }, + { + "smiles": "CC[N+](C)(CC)CCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", + "cid": 45805, + "name": "Compound_45805", + "mw": 532.29 + }, + { + "smiles": "CC[N+](C)(CC)CCCCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", + "cid": 45807, + "name": "Compound_45807", + "mw": 560.35 + }, + { + "smiles": "CC[N+](C)(CC)CCCC1=CC=C(C=C1)[N+](C)(CC)CC.[I-].[I-]", + "cid": 45809, + "name": "Compound_45809", + "mw": 546.32 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C.[I-]", + "cid": 45811, + "name": "Compound_45811", + "mw": 373.23 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC=CC=C1.[Br-]", + "cid": 45813, + "name": "Compound_45813", + "mw": 244.18 + }, + { + "smiles": "CC[N+](C)(CC)CCCOCCC[N+](C)(C)C.[I-].[I-]", + "cid": 45817, + "name": "Compound_45817", + "mw": 500.25 + }, + { + "smiles": "CC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", + "cid": 45819, + "name": "Compound_45819", + "mw": 472.19 + }, + { + "smiles": "CN1C2CCC1CN(C2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 45821, + "name": "Compound_45821", + "mw": 326.87 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CCCl", + "cid": 45822, + "name": "Compound_45822", + "mw": 230.74 + }, + { + "smiles": "CN1C2CCC1CN(C2)C(=O)C=CC3=CC=CC=C3", + "cid": 45823, + "name": "Compound_45823", + "mw": 256.35 + }, + { + "smiles": "CN1C2CCC1CN(C2)CC=CC3=CC=CC=C3", + "cid": 45825, + "name": "Compound_45825", + "mw": 242.37 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC=CC3=CC=CC=C3", + "cid": 45826, + "name": "Compound_45826", + "mw": 298.43 + }, + { + "smiles": "CN1C2CCC1CN(C2)C(=O)C(CO)(C3CCCCC3)C4=CC=CC=C4", + "cid": 45827, + "name": "Compound_45827", + "mw": 356.51 + }, + { + "smiles": "CN1CC2CCC(C1)N2C(=O)C(CO)(C3CCCCC3)C4=CC=CC=C4", + "cid": 45828, + "name": "Compound_45828", + "mw": 356.51 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC3CCCC3", + "cid": 45829, + "name": "Compound_45829", + "mw": 264.41 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC3CCCC3", + "cid": 45830, + "name": "Compound_45830", + "mw": 250.39 + }, + { + "smiles": "CN1C2CCC1CN(C2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl", + "cid": 45832, + "name": "Compound_45832", + "mw": 361.32 + }, + { + "smiles": "CCC(=O)N1C2CCCC1CN(C2)C", + "cid": 45834, + "name": "Compound_45834", + "mw": 196.29 + }, + { + "smiles": "CC(=O)N1C2CCC1CN(C2)C", + "cid": 45835, + "name": "Compound_45835", + "mw": 168.24 + }, + { + "smiles": "CN1CC2CCC(C1)N2CCOC(=O)C3=CC=C(C=C3)N", + "cid": 45836, + "name": "Compound_45836", + "mw": 289.38 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CCNC3=CC=CC=C3", + "cid": 45837, + "name": "Compound_45837", + "mw": 287.41 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CCC(=O)C3=CC=CC=C3", + "cid": 45838, + "name": "Compound_45838", + "mw": 300.4 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC3=CC=CC=C3", + "cid": 45839, + "name": "Compound_45839", + "mw": 258.36 + }, + { + "smiles": "CN1CC2CCC(C1)N2CCCC=O", + "cid": 45840, + "name": "Compound_45840", + "mw": 196.29 + }, + { + "smiles": "CN1CC2CCC(C1)N2C(=O)C3=CC=C(C=C3)Cl", + "cid": 45841, + "name": "Compound_45841", + "mw": 264.76 + }, + { + "smiles": "CN1CC2CCC(C1)N2C(C3=CC=CC=C3)C4=CC=CC=C4Cl", + "cid": 45844, + "name": "Compound_45844", + "mw": 326.87 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2OC)Cl.[Cl-]", + "cid": 45845, + "name": "Compound_45845", + "mw": 276.21 + }, + { + "smiles": "CN(C)C1CCCC2=C1C=CC(=C2OC)Cl", + "cid": 45846, + "name": "Compound_45846", + "mw": 239.75 + }, + { + "smiles": "CC1=CC=C(C=C1)COC2=C3CCCC(C3=C(C=C2)Cl)[NH+](C)C.[Cl-]", + "cid": 45847, + "name": "Compound_45847", + "mw": 366.33 + }, + { + "smiles": "CC1=CC=C(C=C1)COC2=C3CCCC(C3=C(C=C2)Cl)N(C)C", + "cid": 45848, + "name": "Compound_45848", + "mw": 329.87 + }, + { + "smiles": "CCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", + "cid": 45849, + "name": "Compound_45849", + "mw": 304.26 + }, + { + "smiles": "CCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", + "cid": 45850, + "name": "Compound_45850", + "mw": 267.8 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC#C.[Cl-]", + "cid": 45851, + "name": "Compound_45851", + "mw": 300.23 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC#C", + "cid": 45852, + "name": "Compound_45852", + "mw": 263.77 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)C(F)(F)F.[Br-]", + "cid": 45853, + "name": "Compound_45853", + "mw": 464.75 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)C(F)(F)F", + "cid": 45854, + "name": "Compound_45854", + "mw": 383.84 + }, + { + "smiles": "CC[NH+](CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 45855, + "name": "Compound_45855", + "mw": 314.26 + }, + { + "smiles": "CCN(CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 45856, + "name": "Compound_45856", + "mw": 277.8 + }, + { + "smiles": "CC(C)[NH2+]C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 45857, + "name": "Compound_45857", + "mw": 290.23 + }, + { + "smiles": "CC(C)NC1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 45858, + "name": "Compound_45858", + "mw": 253.77 + }, + { + "smiles": "CC(C)[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Br-]", + "cid": 45859, + "name": "Compound_45859", + "mw": 348.71 + }, + { + "smiles": "CC(C)N(C)C1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 45860, + "name": "Compound_45860", + "mw": 267.8 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)O.[I-]", + "cid": 45861, + "name": "Compound_45861", + "mw": 353.63 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)O", + "cid": 45862, + "name": "Compound_45862", + "mw": 225.72 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2O)Cl.[I-]", + "cid": 45863, + "name": "Compound_45863", + "mw": 353.63 + }, + { + "smiles": "CN(C)C1CCCC2=C1C=CC(=C2O)Cl", + "cid": 45864, + "name": "Compound_45864", + "mw": 225.72 + }, + { + "smiles": "C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 45865, + "name": "Compound_45865", + "mw": 279.16 + }, + { + "smiles": "C[NH2+]C1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3.[Cl-]", + "cid": 45866, + "name": "Compound_45866", + "mw": 298.82 + }, + { + "smiles": "CNC1CC[C@@](C2=CC=CC=C12)(C#N)C3=CC=CC=C3", + "cid": 45867, + "name": "Compound_45867", + "mw": 262.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)N(CCCl)CCCl", + "cid": 45868, + "name": "Compound_45868", + "mw": 298.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=C2O)NC3=CC=C(C=C3)N(CCCl)CCCl", + "cid": 45869, + "name": "Compound_45869", + "mw": 375.3 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2N=NC3=CC(=CC4=CC=CC=C43)N", + "cid": 45870, + "name": "Compound_45870", + "mw": 297.36 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NC2=CC3=CC=CC=C3C=C2", + "cid": 45871, + "name": "Compound_45871", + "mw": 261.37 + }, + { + "smiles": "CC(=O)NC1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", + "cid": 45872, + "name": "Compound_45872", + "mw": 298.81 + }, + { + "smiles": "CC(=O)NC1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 45873, + "name": "Compound_45873", + "mw": 262.35 + }, + { + "smiles": "CC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 45874, + "name": "Compound_45874", + "mw": 247.34 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC=C.[Cl-]", + "cid": 45875, + "name": "Compound_45875", + "mw": 302.25 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC=C", + "cid": 45876, + "name": "Compound_45876", + "mw": 265.78 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=CC=C3.[Cl-]", + "cid": 45877, + "name": "Compound_45877", + "mw": 352.31 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=CC=C3", + "cid": 45878, + "name": "Compound_45878", + "mw": 315.84 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Br)[NH3+].[Cl-]", + "cid": 45879, + "name": "Compound_45879", + "mw": 292.6 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Br)N", + "cid": 45880, + "name": "Compound_45880", + "mw": 256.14 + }, + { + "smiles": "CCCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", + "cid": 45881, + "name": "Compound_45881", + "mw": 318.29 + }, + { + "smiles": "CCCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", + "cid": 45882, + "name": "Compound_45882", + "mw": 281.83 + }, + { + "smiles": "CCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 45883, + "name": "Compound_45883", + "mw": 275.39 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)Cl.[Br-]", + "cid": 45884, + "name": "Compound_45884", + "mw": 431.2 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC(=CC=C3)Cl", + "cid": 45885, + "name": "Compound_45885", + "mw": 350.29 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=C(C(=C12)OC)OC)Cl.[Cl-]", + "cid": 45886, + "name": "Compound_45886", + "mw": 306.23 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=C(C(=C12)OC)OC)Cl", + "cid": 45887, + "name": "Compound_45887", + "mw": 269.77 + }, + { + "smiles": "C[NH2+]C1CCCC2=C(C=C(C(=C12)OC)OC)Cl.[Cl-]", + "cid": 45888, + "name": "Compound_45888", + "mw": 292.21 + }, + { + "smiles": "CNC1CCCC2=C(C=C(C(=C12)OC)OC)Cl", + "cid": 45889, + "name": "Compound_45889", + "mw": 255.74 + }, + { + "smiles": "CCCCCCCCCCCCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", + "cid": 45890, + "name": "Compound_45890", + "mw": 430.5 + }, + { + "smiles": "CCCCCCCCCCCCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", + "cid": 45891, + "name": "Compound_45891", + "mw": 394.04 + }, + { + "smiles": "CCOC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", + "cid": 45892, + "name": "Compound_45892", + "mw": 290.23 + }, + { + "smiles": "CCOC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", + "cid": 45893, + "name": "Compound_45893", + "mw": 253.77 + }, + { + "smiles": "CC(C)OC1=C2CCCC(C2=C(C=C1)Cl)[NH+](C)C.[Cl-]", + "cid": 45894, + "name": "Compound_45894", + "mw": 304.26 + }, + { + "smiles": "CC(C)OC1=C2CCCC(C2=C(C=C1)Cl)N(C)C", + "cid": 45895, + "name": "Compound_45895", + "mw": 267.8 + }, + { + "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC.[Cl-]", + "cid": 45896, + "name": "Compound_45896", + "mw": 391.0 + }, + { + "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OCC", + "cid": 45897, + "name": "Compound_45897", + "mw": 354.54 + }, + { + "smiles": "CCCCC[NH+](CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 45898, + "name": "Compound_45898", + "mw": 376.97 + }, + { + "smiles": "CCCCCN(CCCCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 45899, + "name": "Compound_45899", + "mw": 340.51 + }, + { + "smiles": "CCC[NH+](CCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC.[Cl-]", + "cid": 45900, + "name": "Compound_45900", + "mw": 320.86 + }, + { + "smiles": "CCCN(CCC)C(=N)C1=CC=C(C2=CC=CC=C21)OC", + "cid": 45901, + "name": "Compound_45901", + "mw": 284.4 + }, + { + "smiles": "CC[NH+](C1=CC=CC=C1C)C(=N)C2=CC=C(C3=CC=CC=C32)OC.[Cl-]", + "cid": 45902, + "name": "Compound_45902", + "mw": 354.88 + }, + { + "smiles": "CCN(C1=CC=CC=C1C)C(=N)C2=CC=C(C3=CC=CC=C32)OC", + "cid": 45903, + "name": "Compound_45903", + "mw": 318.42 + }, + { + "smiles": "C1=CC=C2C(=O)C=CC(=NC3=CC=C(C=C3)N(CCCl)CCCl)C2=C1", + "cid": 45904, + "name": "Compound_45904", + "mw": 373.28 + }, + { + "smiles": "C1CCC2=CC3=C(C=C2C1)N=C(S3)N", + "cid": 45906, + "name": "Compound_45906", + "mw": 204.3 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC2=CC=CC=C21.[Cl-]", + "cid": 45907, + "name": "Compound_45907", + "mw": 307.82 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC2=CC=CC=C21", + "cid": 45908, + "name": "Compound_45908", + "mw": 271.36 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=CC(=CC2=C1NCCC2)OC.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 45909, + "name": "Compound_45909", + "mw": 707.87 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=CC(=CC2=C1NCCC2)OC", + "cid": 45910, + "name": "Compound_45910", + "mw": 319.49 + }, + { + "smiles": "CC1C(CC(=O)C2=CC=CC=C12)C(=O)O", + "cid": 45911, + "name": "Compound_45911", + "mw": 204.22 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1CCCC2=CC=CC=C12.[Cl-]", + "cid": 45912, + "name": "Compound_45912", + "mw": 311.85 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1CCCC2=CC=CC=C12", + "cid": 45913, + "name": "Compound_45913", + "mw": 275.39 + }, + { + "smiles": "C[NH+](C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC.[Cl-]", + "cid": 45914, + "name": "Compound_45914", + "mw": 345.87 + }, + { + "smiles": "CN(C)C1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC", + "cid": 45915, + "name": "Compound_45915", + "mw": 309.41 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)OCCO", + "cid": 45916, + "name": "Compound_45916", + "mw": 204.22 + }, + { + "smiles": "CC1(OCC(O1)CO)C(C)(C)C", + "cid": 45917, + "name": "Compound_45917", + "mw": 174.24 + }, + { + "smiles": "CC1(OCC(O1)CO)CCl", + "cid": 45918, + "name": "Compound_45918", + "mw": 166.6 + }, + { + "smiles": "CCC(CC)C1(OCC(O1)CO)C", + "cid": 45919, + "name": "Compound_45919", + "mw": 188.27 + }, + { + "smiles": "CN1CCC2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3", + "cid": 45920, + "name": "Compound_45920", + "mw": 357.41 + }, + { + "smiles": "COC1=CC=C(C=C1)CC[NH2+]CCC2=CC=C(C=C2)OC.[Cl-]", + "cid": 45921, + "name": "Compound_45921", + "mw": 321.85 + }, + { + "smiles": "COC1=CC=C(C=C1)CCNCCC2=CC=C(C=C2)OC", + "cid": 45922, + "name": "Compound_45922", + "mw": 285.39 + }, + { + "smiles": "C1=CC(=CC=C1NC2=CC=C(C=C2)O)N(CCCl)CCCl", + "cid": 45923, + "name": "Compound_45923", + "mw": 325.24 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C)NC2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 45924, + "name": "Compound_45924", + "mw": 353.29 + }, + { + "smiles": "CC1=C(C=CC(=C1)NC2=CC=C(C=C2)N(CCCl)CCCl)O", + "cid": 45925, + "name": "Compound_45925", + "mw": 339.27 + }, + { + "smiles": "C[NH+](C)CCCN(C1=CC=CC=C1)C2=CC=CC=C2SC.[Cl-]", + "cid": 45926, + "name": "Compound_45926", + "mw": 336.93 + }, + { + "smiles": "CN(C)CCCN(C1=CC=CC=C1)C2=CC=CC=C2SC", + "cid": 45927, + "name": "Compound_45927", + "mw": 300.47 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NC(CO)(CO)CO", + "cid": 45928, + "name": "Compound_45928", + "mw": 303.44 + }, + { + "smiles": "C(CCCCCC(=N)N)CCCCC(=N)N", + "cid": 45930, + "name": "Compound_45930", + "mw": 226.37 + }, + { + "smiles": "CC(C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4(C(CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O)OC(=O)C", + "cid": 45931, + "name": "Compound_45931", + "mw": 518.6 + }, + { + "smiles": "CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45932, + "name": "Compound_45932", + "mw": 474.59 + }, + { + "smiles": "CCN(CC)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45933, + "name": "Compound_45933", + "mw": 517.66 + }, + { + "smiles": "CC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45934, + "name": "Compound_45934", + "mw": 474.59 + }, + { + "smiles": "C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CC6=CC=CC=C6)C=O)O", + "cid": 45935, + "name": "Compound_45935", + "mw": 522.64 + }, + { + "smiles": "CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45936, + "name": "Compound_45936", + "mw": 488.62 + }, + { + "smiles": "CC(C)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45937, + "name": "Compound_45937", + "mw": 488.62 + }, + { + "smiles": "CC(C)CC(=O)OC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O", + "cid": 45938, + "name": "Compound_45938", + "mw": 560.68 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N(C=O)N2CC3CCC2CC3", + "cid": 45939, + "name": "Compound_45939", + "mw": 308.4 + }, + { + "smiles": "CC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C", + "cid": 45940, + "name": "Compound_45940", + "mw": 380.45 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)O)Cl", + "cid": 45941, + "name": "Compound_45941", + "mw": 247.51 + }, + { + "smiles": "C1=CC2=C(C(=C1)Br)C(=C(C(=C2Br)O)Br)Br", + "cid": 45942, + "name": "Compound_45942", + "mw": 459.76 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)Br", + "cid": 45943, + "name": "Compound_45943", + "mw": 223.07 + }, + { + "smiles": "C1=CC=C2C=C(C(=CC2=C1)O)Cl", + "cid": 45944, + "name": "Compound_45944", + "mw": 178.62 + }, + { + "smiles": "C1=CC2=C(C(=C1)Br)C(=C(C=C2)O)Br", + "cid": 45945, + "name": "Compound_45945", + "mw": 301.96 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2Cl)O)C=C1Cl", + "cid": 45946, + "name": "Compound_45946", + "mw": 213.06 + }, + { + "smiles": "CCCCC(C)C1(OCC(O1)CO)C", + "cid": 45947, + "name": "Compound_45947", + "mw": 202.29 + }, + { + "smiles": "CC[NH+](CC)CC(C1=CC2=C(C=C1)OC3=CC=CC=C32)O.[Cl-]", + "cid": 45948, + "name": "Compound_45948", + "mw": 319.83 + }, + { + "smiles": "CCN(CC)CC(C1=CC2=C(C=C1)OC3=CC=CC=C32)O", + "cid": 45949, + "name": "Compound_45949", + "mw": 283.37 + }, + { + "smiles": "C(CF)OP(OCCF)OCCF", + "cid": 45950, + "name": "Compound_45950", + "mw": 220.13 + }, + { + "smiles": "CC(C)CC(CC(C)C)OCCOCCO", + "cid": 45951, + "name": "Compound_45951", + "mw": 232.36 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", + "cid": 45952, + "name": "Compound_45952", + "mw": 317.26 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", + "cid": 45953, + "name": "Compound_45953", + "mw": 286.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O", + "cid": 45954, + "name": "Compound_45954", + "mw": 286.29 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)NCC=C.[Cl-]", + "cid": 45955, + "name": "Compound_45955", + "mw": 222.72 + }, + { + "smiles": "CCN(CC)C(=O)OCC[N+](C)(C)C.[I-]", + "cid": 45957, + "name": "Compound_45957", + "mw": 330.21 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", + "cid": 45959, + "name": "Compound_45959", + "mw": 392.28 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 45961, + "name": "Compound_45961", + "mw": 392.28 + }, + { + "smiles": "CC(C)C1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 45963, + "name": "Compound_45963", + "mw": 378.25 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 45965, + "name": "Compound_45965", + "mw": 378.25 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC2=CC=CC=C2)[N+](C)(C)C.[I-]", + "cid": 45967, + "name": "Compound_45967", + "mw": 440.33 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", + "cid": 45969, + "name": "Compound_45969", + "mw": 432.35 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)C2CCCCC2.[I-]", + "cid": 45971, + "name": "Compound_45971", + "mw": 418.32 + }, + { + "smiles": "CN(C)C(=O)OC1=CC(=C(C=C1)[N+](C)(C)C)C2CCCC2.[I-]", + "cid": 45973, + "name": "Compound_45973", + "mw": 418.32 + }, + { + "smiles": "CNC(=O)OC1=CC(=C(C=C1)[N+](C)(C)C)C2CCCC2.[I-]", + "cid": 45975, + "name": "Compound_45975", + "mw": 404.29 + }, + { + "smiles": "C[N+](C)(C)CCCCCCCCCCOC(=O)N.[Cl-]", + "cid": 45977, + "name": "Compound_45977", + "mw": 294.87 + }, + { + "smiles": "CC(C)C1=CC(=CC(=C1OC(=O)NC)C(C)C)[N+](C)(C)C.[I-]", + "cid": 45979, + "name": "Compound_45979", + "mw": 420.34 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)[N+](C)(C)C.[I-]", + "cid": 45981, + "name": "Compound_45981", + "mw": 378.25 + }, + { + "smiles": "CC1=CC(=C(C(=C1)[N+](C)(C)C)O)C.[Br-]", + "cid": 45983, + "name": "Compound_45983", + "mw": 260.17 + }, + { + "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 45985, + "name": "Compound_45985", + "mw": 378.25 + }, + { + "smiles": "CCC1=CC(=C(C=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", + "cid": 45987, + "name": "Compound_45987", + "mw": 378.25 + }, + { + "smiles": "CCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 45989, + "name": "Compound_45989", + "mw": 378.25 + }, + { + "smiles": "CCC1=CC(=C(C=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 45991, + "name": "Compound_45991", + "mw": 364.23 + }, + { + "smiles": "CCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 45993, + "name": "Compound_45993", + "mw": 364.23 + }, + { + "smiles": "CCC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 45995, + "name": "Compound_45995", + "mw": 364.23 + }, + { + "smiles": "CCC1=C(C=CC(=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", + "cid": 45997, + "name": "Compound_45997", + "mw": 418.32 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31)CCN4C5=CC=CC=C5SC6=CC=CC=C64.[Br-].[Br-]", + "cid": 45999, + "name": "Compound_45999", + "mw": 784.77 + }, + { + "smiles": "CC[N+](C)(CC)CC1=CC=CC=C1OC(=O)N(C)C.[I-]", + "cid": 46001, + "name": "Compound_46001", + "mw": 392.28 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1O.[Br-]", + "cid": 46003, + "name": "Compound_46003", + "mw": 246.15 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)C[N+](C)(C)C.[I-]", + "cid": 46005, + "name": "Compound_46005", + "mw": 350.2 + }, + { + "smiles": "CNC(=O)N(C)C(=O)OC1=CC=CC=C1C[N+](C)(C)C.[I-]", + "cid": 46007, + "name": "Compound_46007", + "mw": 407.25 + }, + { + "smiles": "CCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46009, + "name": "Compound_46009", + "mw": 406.31 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46011, + "name": "Compound_46011", + "mw": 406.31 + }, + { + "smiles": "CCCCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46013, + "name": "Compound_46013", + "mw": 392.28 + }, + { + "smiles": "C[N+](C)(C)CCCCOC(=O)N.[Cl-]", + "cid": 46015, + "name": "Compound_46015", + "mw": 210.7 + }, + { + "smiles": "CC1=C(C=C(C=C1OC(=O)N(CCCl)CCCl)C(C)C)[N+](C)(C)C.[Cl-]", + "cid": 46017, + "name": "Compound_46017", + "mw": 411.8 + }, + { + "smiles": "CC1=C(C=C(C=C1OC(=O)N(C)C)C(C)C)[N+](C)(C)C.[I-]", + "cid": 46019, + "name": "Compound_46019", + "mw": 406.31 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)Cl.[I-]", + "cid": 46021, + "name": "Compound_46021", + "mw": 370.62 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)CC=C.[Br-]", + "cid": 46023, + "name": "Compound_46023", + "mw": 357.29 + }, + { + "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)N(C)C)C(C)C.[I-]", + "cid": 46025, + "name": "Compound_46025", + "mw": 406.31 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[Cl-]", + "cid": 46027, + "name": "Compound_46027", + "mw": 300.83 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[Cl-]", + "cid": 46028, + "name": "Compound_46028", + "mw": 286.8 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)O)[N+](C)(C)C.[I-]", + "cid": 46030, + "name": "Compound_46030", + "mw": 321.2 + }, + { + "smiles": "CC[N+](C)(C)CCCCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", + "cid": 46032, + "name": "Compound_46032", + "mw": 532.29 + }, + { + "smiles": "CC[N+](C)(C)CCCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", + "cid": 46034, + "name": "Compound_46034", + "mw": 518.26 + }, + { + "smiles": "CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46036, + "name": "Compound_46036", + "mw": 478.27 + }, + { + "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[I-]", + "cid": 46038, + "name": "Compound_46038", + "mw": 350.2 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](C)(C)C.[I-].[I-]", + "cid": 46040, + "name": "Compound_46040", + "mw": 458.17 + }, + { + "smiles": "CCC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", + "cid": 46042, + "name": "Compound_46042", + "mw": 486.22 + }, + { + "smiles": "C[N+](C)(C)CC(=O)OCCF.[Cl-]", + "cid": 46044, + "name": "Compound_46044", + "mw": 199.65 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC(=C1)C=O.[I-]", + "cid": 46046, + "name": "Compound_46046", + "mw": 291.13 + }, + { + "smiles": "CCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 46048, + "name": "Compound_46048", + "mw": 409.68 + }, + { + "smiles": "CC[N+](C)(CC)CCCCCCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 46050, + "name": "Compound_46050", + "mw": 432.33 + }, + { + "smiles": "CC[N+](C)(C)CCCCCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46052, + "name": "Compound_46052", + "mw": 404.27 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 46054, + "name": "Compound_46054", + "mw": 460.38 + }, + { + "smiles": "CC[N+](CC)(CCCCCC[N+](CC)(CC)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 46056, + "name": "Compound_46056", + "mw": 718.66 + }, + { + "smiles": "CC[N+](C)(CC)CCCCCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 46058, + "name": "Compound_46058", + "mw": 418.3 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCC1C2=CC=CC=C2CC3=CC=CC=C13)CCC4C5=CC=CC=C5CC6=CC=CC=C46.[Br-].[Br-]", + "cid": 46060, + "name": "Compound_46060", + "mw": 746.72 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)C3=C([NH+]2C)C=NC=C3.[Cl-]", + "cid": 46062, + "name": "Compound_46062", + "mw": 291.74 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)C3=C(N2C)C=NC=C3", + "cid": 46063, + "name": "Compound_46063", + "mw": 255.28 + }, + { + "smiles": "CN(C(=O)OCCCl)N=O", + "cid": 46064, + "name": "Compound_46064", + "mw": 166.56 + }, + { + "smiles": "CN(C(=O)OCCF)N=O", + "cid": 46065, + "name": "Compound_46065", + "mw": 150.11 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1[NH+]=CC=C2.[Cl-]", + "cid": 46066, + "name": "Compound_46066", + "mw": 238.67 + }, + { + "smiles": "CNC(=O)OC1=CC=CC2=C1N=CC=C2", + "cid": 46067, + "name": "Compound_46067", + "mw": 202.21 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)C(CCC2)[NH+](C)C.[Br-]", + "cid": 46068, + "name": "Compound_46068", + "mw": 329.24 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)C(CCC2)N(C)C", + "cid": 46069, + "name": "Compound_46069", + "mw": 248.33 + }, + { + "smiles": "CNC(=O)OC1=C(C2=C(C[NH+](CC2)C)C=C1)OC(=O)NC.[Cl-]", + "cid": 46070, + "name": "Compound_46070", + "mw": 329.78 + }, + { + "smiles": "CNC(=O)OC1=C(C2=C(CN(CC2)C)C=C1)OC(=O)NC", + "cid": 46071, + "name": "Compound_46071", + "mw": 293.32 + }, + { + "smiles": "CNC(=O)OC1=C(C=C2C[NH+](CCC2=C1)C)OC(=O)NC.[Cl-]", + "cid": 46072, + "name": "Compound_46072", + "mw": 329.78 + }, + { + "smiles": "CNC(=O)OC1=C(C=C2CN(CCC2=C1)C)OC(=O)NC", + "cid": 46073, + "name": "Compound_46073", + "mw": 293.32 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(CCC[NH+]2C)C=C1.[Cl-]", + "cid": 46074, + "name": "Compound_46074", + "mw": 256.73 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(CCCN2C)C=C1", + "cid": 46075, + "name": "Compound_46075", + "mw": 220.27 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)NC2=CC=CC3=CC=CC=C32", + "cid": 46076, + "name": "Compound_46076", + "mw": 326.44 + }, + { + "smiles": "CCCCCCCCS(=O)(=O)NC(=O)OCC", + "cid": 46077, + "name": "Compound_46077", + "mw": 265.38 + }, + { + "smiles": "CC(C)OC(=O)NCCC1=CC=CC=C1", + "cid": 46078, + "name": "Compound_46078", + "mw": 207.27 + }, + { + "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 46079, + "name": "Compound_46079", + "mw": 292.77 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2", + "cid": 46080, + "name": "Compound_46080", + "mw": 256.3 + }, + { + "smiles": "CC[N+](C)(CCO)CCO.[Cl-]", + "cid": 46081, + "name": "Compound_46081", + "mw": 183.68 + }, + { + "smiles": "CC[N+](C)(C)CCOC(C)C[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46083, + "name": "Compound_46083", + "mw": 392.22 + }, + { + "smiles": "CC[N+](C)(C)CCOC(C)C[N+](C)(C)CC.[I-].[I-]", + "cid": 46085, + "name": "Compound_46085", + "mw": 486.22 + }, + { + "smiles": "CC[N+](C)(C)CCOC(C)C[N+](CC)(CC)CC.[I-].[I-]", + "cid": 46086, + "name": "Compound_46086", + "mw": 514.27 + }, + { + "smiles": "CC[N+](C)(C)CCC1=CC=C(C=C1)[N+](C)(C)CC.[I-].[I-]", + "cid": 46088, + "name": "Compound_46088", + "mw": 504.24 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46090, + "name": "Compound_46090", + "mw": 288.77 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)N(C)C", + "cid": 46091, + "name": "Compound_46091", + "mw": 252.31 + }, + { + "smiles": "CC(C1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46092, + "name": "Compound_46092", + "mw": 258.75 + }, + { + "smiles": "CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C", + "cid": 46093, + "name": "Compound_46093", + "mw": 222.29 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)CC[NH+](C)C.[Cl-]", + "cid": 46094, + "name": "Compound_46094", + "mw": 258.75 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)CCN(C)C", + "cid": 46095, + "name": "Compound_46095", + "mw": 222.29 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CC[NH+](C)C.[Cl-]", + "cid": 46096, + "name": "Compound_46096", + "mw": 258.75 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CCN(C)C", + "cid": 46097, + "name": "Compound_46097", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)[NH+](C)C.[Cl-]", + "cid": 46098, + "name": "Compound_46098", + "mw": 272.78 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C(C)N(C)C", + "cid": 46099, + "name": "Compound_46099", + "mw": 236.31 + }, + { + "smiles": "CC1=CC(=C(C=C1)C[NH+](C)C)OC(=O)NC.[Cl-]", + "cid": 46100, + "name": "Compound_46100", + "mw": 258.75 + }, + { + "smiles": "CC1=CC(=C(C=C1)CN(C)C)OC(=O)NC", + "cid": 46101, + "name": "Compound_46101", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C[NH+](C)C.[Cl-]", + "cid": 46102, + "name": "Compound_46102", + "mw": 258.75 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)CN(C)C", + "cid": 46103, + "name": "Compound_46103", + "mw": 222.29 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46104, + "name": "Compound_46104", + "mw": 258.75 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC(=O)NC)N(C)C", + "cid": 46105, + "name": "Compound_46105", + "mw": 222.29 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)[NH+](C)C.[Cl-]", + "cid": 46106, + "name": "Compound_46106", + "mw": 230.69 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)N(C)C", + "cid": 46107, + "name": "Compound_46107", + "mw": 194.23 + }, + { + "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46108, + "name": "Compound_46108", + "mw": 272.78 + }, + { + "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)N(C)C", + "cid": 46109, + "name": "Compound_46109", + "mw": 236.31 + }, + { + "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46110, + "name": "Compound_46110", + "mw": 272.78 + }, + { + "smiles": "CCC(C1=CC(=CC=C1)OC(=O)NC)N(C)C", + "cid": 46111, + "name": "Compound_46111", + "mw": 236.31 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CCC[NH+](C)C.[Cl-]", + "cid": 46112, + "name": "Compound_46112", + "mw": 272.78 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CCCN(C)C", + "cid": 46113, + "name": "Compound_46113", + "mw": 236.31 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)C[NH+](C)C.[Cl-]", + "cid": 46114, + "name": "Compound_46114", + "mw": 244.72 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)CN(C)C", + "cid": 46115, + "name": "Compound_46115", + "mw": 208.26 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)C[NH+](C)C.[Cl-]", + "cid": 46116, + "name": "Compound_46116", + "mw": 244.72 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CN(C)C", + "cid": 46117, + "name": "Compound_46117", + "mw": 208.26 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 46118, + "name": "Compound_46118", + "mw": 244.72 + }, + { + "smiles": "CC1=C(C(=CC=C1)C[NH+](C)C)OC(=O)NC.[Cl-]", + "cid": 46119, + "name": "Compound_46119", + "mw": 258.75 + }, + { + "smiles": "CC1=C(C(=CC=C1)CN(C)C)OC(=O)NC", + "cid": 46120, + "name": "Compound_46120", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=C(C=C1[NH+](C)C)OC(=O)NC)C.[Cl-]", + "cid": 46121, + "name": "Compound_46121", + "mw": 258.75 + }, + { + "smiles": "CC1=CC(=C(C=C1N(C)C)OC(=O)NC)C", + "cid": 46122, + "name": "Compound_46122", + "mw": 222.29 + }, + { + "smiles": "CNC(=O)OC1=C(C2=C(C=C1)C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 46123, + "name": "Compound_46123", + "mw": 291.22 + }, + { + "smiles": "CNC(=O)OC1=C(C=C(C2=CC=CC=C21)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 46124, + "name": "Compound_46124", + "mw": 291.22 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)OC(=O)NC", + "cid": 46125, + "name": "Compound_46125", + "mw": 280.32 + }, + { + "smiles": "CCCC[N+](C)(CCCC)C1=CC(=CC=C1)OC(=O)NC.[I-]", + "cid": 46126, + "name": "Compound_46126", + "mw": 420.33 + }, + { + "smiles": "CCCC[N+](CCC)(CCC)CCC.[OH-]", + "cid": 46128, + "name": "Compound_46128", + "mw": 217.4 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", + "cid": 46129, + "name": "Compound_46129", + "mw": 280.37 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", + "cid": 46130, + "name": "Compound_46130", + "mw": 294.4 + }, + { + "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", + "cid": 46131, + "name": "Compound_46131", + "mw": 322.45 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", + "cid": 46132, + "name": "Compound_46132", + "mw": 308.42 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", + "cid": 46133, + "name": "Compound_46133", + "mw": 322.45 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", + "cid": 46134, + "name": "Compound_46134", + "mw": 336.48 + }, + { + "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(CC)CC)C", + "cid": 46136, + "name": "Compound_46136", + "mw": 350.5 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", + "cid": 46137, + "name": "Compound_46137", + "mw": 320.43 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", + "cid": 46138, + "name": "Compound_46138", + "mw": 334.46 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", + "cid": 46139, + "name": "Compound_46139", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCCCC2)C", + "cid": 46140, + "name": "Compound_46140", + "mw": 362.51 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)NC1=C(C=C(C=C1)OCCC)C", + "cid": 46141, + "name": "Compound_46141", + "mw": 364.53 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C", + "cid": 46142, + "name": "Compound_46142", + "mw": 322.41 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C", + "cid": 46143, + "name": "Compound_46143", + "mw": 350.46 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", + "cid": 46144, + "name": "Compound_46144", + "mw": 336.48 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", + "cid": 46145, + "name": "Compound_46145", + "mw": 350.5 + }, + { + "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", + "cid": 46146, + "name": "Compound_46146", + "mw": 364.53 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", + "cid": 46147, + "name": "Compound_46147", + "mw": 334.46 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", + "cid": 46148, + "name": "Compound_46148", + "mw": 348.49 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", + "cid": 46149, + "name": "Compound_46149", + "mw": 362.51 + }, + { + "smiles": "CCCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C", + "cid": 46150, + "name": "Compound_46150", + "mw": 376.54 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=CC=C4", + "cid": 46151, + "name": "Compound_46151", + "mw": 461.51 + }, + { + "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1[NH3+].[Cl-]", + "cid": 46152, + "name": "Compound_46152", + "mw": 197.62 + }, + { + "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1N", + "cid": 46153, + "name": "Compound_46153", + "mw": 161.16 + }, + { + "smiles": "CCCCCCCCCCC1=C(C=C(C=C1)C)O", + "cid": 46154, + "name": "Compound_46154", + "mw": 248.41 + }, + { + "smiles": "CC1=CC(=C(C=C1CC2=C(C=CC(=C2)Cl)O)CC3=C(C=CC(=C3)Cl)O)C", + "cid": 46155, + "name": "Compound_46155", + "mw": 387.31 + }, + { + "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", + "cid": 46156, + "name": "Compound_46156", + "mw": 198.13 + }, + { + "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2]", + "cid": 46157, + "name": "Compound_46157", + "mw": 531.58 + }, + { + "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C[NH3+]", + "cid": 46158, + "name": "Compound_46158", + "mw": 229.19 + }, + { + "smiles": "CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1COCC[NH2+]1", + "cid": 46159, + "name": "Compound_46159", + "mw": 285.26 + }, + { + "smiles": "CCCCCCCC1=C(C=C(C=C1)C)O", + "cid": 46160, + "name": "Compound_46160", + "mw": 206.33 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", + "cid": 46161, + "name": "Compound_46161", + "mw": 354.45 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(=O)C)OCC(CN2CCN(CC2)C3=CC=CC=C3)O", + "cid": 46162, + "name": "Compound_46162", + "mw": 368.48 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCCCC2)O", + "cid": 46163, + "name": "Compound_46163", + "mw": 277.36 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC(=C3)C(=O)C)O", + "cid": 46164, + "name": "Compound_46164", + "mw": 368.48 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O", + "cid": 46165, + "name": "Compound_46165", + "mw": 422.45 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O.Cl.Cl", + "cid": 46166, + "name": "Compound_46166", + "mw": 495.37 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O", + "cid": 46167, + "name": "Compound_46167", + "mw": 422.45 + }, + { + "smiles": "CC1=CC(=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C)OC(=O)C)C.Cl.Cl", + "cid": 46168, + "name": "Compound_46168", + "mw": 497.46 + }, + { + "smiles": "CC1=CC(=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C)OC(=O)C)C", + "cid": 46169, + "name": "Compound_46169", + "mw": 424.54 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1[Se][Se]C2=CC=CC=C2NC(=O)C", + "cid": 46170, + "name": "Compound_46170", + "mw": 426.24 + }, + { + "smiles": "CCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC", + "cid": 46171, + "name": "Compound_46171", + "mw": 310.87 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)CCl.[Br-]", + "cid": 46172, + "name": "Compound_46172", + "mw": 260.56 + }, + { + "smiles": "COCC[Hg]C#C[Hg]CCOC", + "cid": 46174, + "name": "Compound_46174", + "mw": 543.38 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3Cl)O", + "cid": 46175, + "name": "Compound_46175", + "mw": 388.9 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C(=C1O)Br)O)Br)O", + "cid": 46176, + "name": "Compound_46176", + "mw": 325.94 + }, + { + "smiles": "CC(C)[NH+](CC(COC1=CC=CC=C1C(=O)C)O)C(C)C.[Cl-]", + "cid": 46178, + "name": "Compound_46178", + "mw": 329.87 + }, + { + "smiles": "CC(C)N(CC(COC1=CC=CC=C1C(=O)C)O)C(C)C", + "cid": 46179, + "name": "Compound_46179", + "mw": 293.41 + }, + { + "smiles": "CC(C)[NH+](CC(COC1=CC=CC(=C1)C(=O)C)O)C(C)C.[Cl-]", + "cid": 46180, + "name": "Compound_46180", + "mw": 329.87 + }, + { + "smiles": "CC(C)N(CC(COC1=CC=CC(=C1)C(=O)C)O)C(C)C", + "cid": 46181, + "name": "Compound_46181", + "mw": 293.41 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)OC)OC)O.Cl.Cl", + "cid": 46182, + "name": "Compound_46182", + "mw": 487.42 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)OC)OC)O", + "cid": 46183, + "name": "Compound_46183", + "mw": 414.5 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", + "cid": 46184, + "name": "Compound_46184", + "mw": 369.46 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(C[NH+]2CCC(CC2)(C3=CC=CC=C3)O)O.[Cl-]", + "cid": 46185, + "name": "Compound_46185", + "mw": 405.92 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", + "cid": 46186, + "name": "Compound_46186", + "mw": 369.46 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O", + "cid": 46187, + "name": "Compound_46187", + "mw": 384.48 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O", + "cid": 46188, + "name": "Compound_46188", + "mw": 384.48 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)OC(=O)C", + "cid": 46189, + "name": "Compound_46189", + "mw": 426.51 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)OC)O.Cl.Cl", + "cid": 46190, + "name": "Compound_46190", + "mw": 457.4 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=CC=C3)OC)O", + "cid": 46191, + "name": "Compound_46191", + "mw": 384.48 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3OC)O.Cl.Cl", + "cid": 46192, + "name": "Compound_46192", + "mw": 457.4 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)[NH+](C)O.[Cl-]", + "cid": 46193, + "name": "Compound_46193", + "mw": 201.65 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)N(C)O", + "cid": 46194, + "name": "Compound_46194", + "mw": 165.19 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C)O.Cl.Cl", + "cid": 46195, + "name": "Compound_46195", + "mw": 365.3 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C)O", + "cid": 46196, + "name": "Compound_46196", + "mw": 292.38 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C)O.Cl.Cl", + "cid": 46197, + "name": "Compound_46197", + "mw": 365.3 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCN(CC2)C)O", + "cid": 46198, + "name": "Compound_46198", + "mw": 292.38 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CN2CCOCC2)O", + "cid": 46199, + "name": "Compound_46199", + "mw": 279.34 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(C[NH2+]CCC2=CC=CC=C2)O.[Cl-]", + "cid": 46200, + "name": "Compound_46200", + "mw": 349.86 + }, + { + "smiles": "CC(=O)C1=CC(=CC=C1)OCC(CNCCC2=CC=CC=C2)O", + "cid": 46201, + "name": "Compound_46201", + "mw": 313.4 + }, + { + "smiles": "CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.Cl", + "cid": 46202, + "name": "Compound_46202", + "mw": 373.92 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)O", + "cid": 46203, + "name": "Compound_46203", + "mw": 354.45 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C.Cl.Cl", + "cid": 46204, + "name": "Compound_46204", + "mw": 469.41 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C", + "cid": 46205, + "name": "Compound_46205", + "mw": 396.49 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C3=C[NH+]=CC=C3)O.[Cl-]", + "cid": 46210, + "name": "Compound_46210", + "mw": 303.83 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)(C3=CN=CC=C3)O", + "cid": 46211, + "name": "Compound_46211", + "mw": 267.37 + }, + { + "smiles": "C1CNC(C2=CC=CC=C21)CC34CCC(CC3)(CC4)CC5C6=CC=CC=C6CCN5", + "cid": 46212, + "name": "Compound_46212", + "mw": 400.61 + }, + { + "smiles": "CCCCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 46213, + "name": "Compound_46213", + "mw": 257.81 + }, + { + "smiles": "CCCCCNC(C)C(C1=CC=CC=C1)O", + "cid": 46214, + "name": "Compound_46214", + "mw": 221.34 + }, + { + "smiles": "CCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 46215, + "name": "Compound_46215", + "mw": 229.75 + }, + { + "smiles": "CCCNC(C)C(C1=CC=CC=C1)O", + "cid": 46216, + "name": "Compound_46216", + "mw": 193.29 + }, + { + "smiles": "C[NH+](CC1=CC=C(C=C1)Cl)NCC[NH3+].[Cl-].[Cl-]", + "cid": 46217, + "name": "Compound_46217", + "mw": 286.63 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)Cl)NCCN", + "cid": 46218, + "name": "Compound_46218", + "mw": 213.71 + }, + { + "smiles": "CC(C#C)NCC1=CC=CC=C1", + "cid": 46219, + "name": "Compound_46219", + "mw": 159.23 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC(=CC=C1)Cl.[Cl-]", + "cid": 46220, + "name": "Compound_46220", + "mw": 268.62 + }, + { + "smiles": "CCN(CCCl)CC1=CC(=CC=C1)Cl", + "cid": 46221, + "name": "Compound_46221", + "mw": 232.15 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=C(C=C1)Cl.[Cl-]", + "cid": 46222, + "name": "Compound_46222", + "mw": 268.62 + }, + { + "smiles": "CCN(CCCl)CC1=CC=C(C=C1)Cl", + "cid": 46223, + "name": "Compound_46223", + "mw": 232.15 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OCC(C)[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 46224, + "name": "Compound_46224", + "mw": 382.38 + }, + { + "smiles": "CC(C)C1=CC=CC=C1OCC(C)N(CCCl)CC2=CC=CC=C2", + "cid": 46225, + "name": "Compound_46225", + "mw": 345.91 + }, + { + "smiles": "CCC1=CC=C(C=C1)C[NH+](CC)CCCl.[Cl-]", + "cid": 46226, + "name": "Compound_46226", + "mw": 262.22 + }, + { + "smiles": "CCC1=CC=C(C=C1)CN(CC)CCCl", + "cid": 46227, + "name": "Compound_46227", + "mw": 225.76 + }, + { + "smiles": "CCC1=CC=CC=C1OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 46228, + "name": "Compound_46228", + "mw": 354.32 + }, + { + "smiles": "CCC1=CC=CC=C1OCCN(CCCl)CC2=CC=CC=C2", + "cid": 46229, + "name": "Compound_46229", + "mw": 317.86 + }, + { + "smiles": "C[NH+](CCCl)CC1=CC=C(C=C1)OC.[Cl-]", + "cid": 46230, + "name": "Compound_46230", + "mw": 250.17 + }, + { + "smiles": "CN(CCCl)CC1=CC=C(C=C1)OC", + "cid": 46231, + "name": "Compound_46231", + "mw": 213.71 + }, + { + "smiles": "COC1=CC=CC=C1OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 46232, + "name": "Compound_46232", + "mw": 356.29 + }, + { + "smiles": "COC1=CC=CC=C1OCCN(CCCl)CC2=CC=CC=C2", + "cid": 46233, + "name": "Compound_46233", + "mw": 319.83 + }, + { + "smiles": "COC1=CC=C(C=C1)OCC[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 46234, + "name": "Compound_46234", + "mw": 356.29 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCN(CCCl)CC2=CC=CC=C2", + "cid": 46235, + "name": "Compound_46235", + "mw": 319.83 + }, + { + "smiles": "CCN(CC)C(C)C1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 46236, + "name": "Compound_46236", + "mw": 269.39 + }, + { + "smiles": "CC(C(C1=C(C=C(C=C1)OC)OC)O)[NH3+].[Cl-]", + "cid": 46237, + "name": "Compound_46237", + "mw": 247.72 + }, + { + "smiles": "CC(C(C1=C(C=C(C=C1)OC)OC)O)N", + "cid": 46238, + "name": "Compound_46238", + "mw": 211.26 + }, + { + "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)[NH+](C)C.[Cl-]", + "cid": 46239, + "name": "Compound_46239", + "mw": 275.78 + }, + { + "smiles": "CC(C(C1=C(C=CC(=C1)OC)OC)O)N(C)C", + "cid": 46240, + "name": "Compound_46240", + "mw": 239.31 + }, + { + "smiles": "C[NH+](C)CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 46241, + "name": "Compound_46241", + "mw": 261.75 + }, + { + "smiles": "CN(C)CC(C1=C(C=CC(=C1)OC)OC)O", + "cid": 46242, + "name": "Compound_46242", + "mw": 225.29 + }, + { + "smiles": "C[NH2+]CC(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 46243, + "name": "Compound_46243", + "mw": 247.72 + }, + { + "smiles": "CNCC(C1=C(C=CC(=C1)OC)OC)O", + "cid": 46244, + "name": "Compound_46244", + "mw": 211.26 + }, + { + "smiles": "CC(C[NH3+])(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 46245, + "name": "Compound_46245", + "mw": 247.72 + }, + { + "smiles": "CC(CN)(C1=C(C=CC(=C1)OC)OC)O", + "cid": 46246, + "name": "Compound_46246", + "mw": 211.26 + }, + { + "smiles": "CCCCCCC1=CC=C(C=C1)C(CN2CCCCC2)O", + "cid": 46247, + "name": "Compound_46247", + "mw": 289.46 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CCO.[Cl-]", + "cid": 46248, + "name": "Compound_46248", + "mw": 231.72 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCCO", + "cid": 46249, + "name": "Compound_46249", + "mw": 195.26 + }, + { + "smiles": "CC(C(C1=CC(=CC=C1)O)O)[NH2+]C.[Cl-]", + "cid": 46250, + "name": "Compound_46250", + "mw": 217.7 + }, + { + "smiles": "CC(=O)OC1=CC=CC(=C1)C(CNC)OC(=O)C", + "cid": 46251, + "name": "Compound_46251", + "mw": 251.28 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)OC)O)[NH3+].[Cl-]", + "cid": 46252, + "name": "Compound_46252", + "mw": 217.7 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)OC)O)N", + "cid": 46253, + "name": "Compound_46253", + "mw": 181.23 + }, + { + "smiles": "CCCC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", + "cid": 46254, + "name": "Compound_46254", + "mw": 229.75 + }, + { + "smiles": "CCCC(C(C1=CC=CC=C1)O)NC", + "cid": 46255, + "name": "Compound_46255", + "mw": 193.29 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", + "cid": 46256, + "name": "Compound_46256", + "mw": 201.7 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C(C)[NH3+])O.[Cl-]", + "cid": 46257, + "name": "Compound_46257", + "mw": 201.7 + }, + { + "smiles": "CC1=CC(=CC=C1)C(C(C)N)O", + "cid": 46258, + "name": "Compound_46258", + "mw": 165.24 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", + "cid": 46259, + "name": "Compound_46259", + "mw": 215.72 + }, + { + "smiles": "CCC(C(C1=CC=CC=C1)O)NC", + "cid": 46260, + "name": "Compound_46260", + "mw": 179.26 + }, + { + "smiles": "CC(C1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=C3)O)O.[Cl-]", + "cid": 46261, + "name": "Compound_46261", + "mw": 392.93 + }, + { + "smiles": "CC(C1=CC(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)O", + "cid": 46262, + "name": "Compound_46262", + "mw": 356.47 + }, + { + "smiles": "CCCC[NH+](CCCC)C(CC)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 46263, + "name": "Compound_46263", + "mw": 313.91 + }, + { + "smiles": "CCCCN(CCCC)C(CC)C(C1=CC=CC=C1)O", + "cid": 46264, + "name": "Compound_46264", + "mw": 277.45 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C(C)[NH3+])O)O.[Cl-]", + "cid": 46265, + "name": "Compound_46265", + "mw": 217.7 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C(C)N)O)O", + "cid": 46266, + "name": "Compound_46266", + "mw": 181.23 + }, + { + "smiles": "CCCCCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", + "cid": 46267, + "name": "Compound_46267", + "mw": 257.81 + }, + { + "smiles": "CCCCCCC(C(C1=CC=CC=C1)O)N", + "cid": 46268, + "name": "Compound_46268", + "mw": 221.34 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C=C(C=C1)CO)OC(=O)N(C)C", + "cid": 46269, + "name": "Compound_46269", + "mw": 282.3 + }, + { + "smiles": "CCCC[NH2+]C(C)C(C1=CC=CC=C1)O.[Cl-]", + "cid": 46270, + "name": "Compound_46270", + "mw": 243.78 + }, + { + "smiles": "CCCCNC(C)C(C1=CC=CC=C1)O", + "cid": 46271, + "name": "Compound_46271", + "mw": 207.32 + }, + { + "smiles": "CCCC[NH2+]CC(C1=CC=CC=C1)O.[Cl-]", + "cid": 46272, + "name": "Compound_46272", + "mw": 229.75 + }, + { + "smiles": "CCCCNCC(C1=CC=CC=C1)O", + "cid": 46273, + "name": "Compound_46273", + "mw": 193.29 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(CC)(CN2CCCCC2)O", + "cid": 46274, + "name": "Compound_46274", + "mw": 289.46 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(C)(CN2CCCCC2)O", + "cid": 46275, + "name": "Compound_46275", + "mw": 275.44 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(CN2CCCCC2)O", + "cid": 46276, + "name": "Compound_46276", + "mw": 261.41 + }, + { + "smiles": "CC1(CCC(C(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C", + "cid": 46277, + "name": "Compound_46277", + "mw": 381.52 + }, + { + "smiles": "CC1CC(CC([NH+]1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 46278, + "name": "Compound_46278", + "mw": 403.95 + }, + { + "smiles": "CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 46279, + "name": "Compound_46279", + "mw": 367.49 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)N", + "cid": 46281, + "name": "Compound_46281", + "mw": 224.27 + }, + { + "smiles": "C[NH+](C)CCSC1=[NH+]C2=CC=CC=C2N1.[Cl-].[Cl-]", + "cid": 46283, + "name": "Compound_46283", + "mw": 294.25 + }, + { + "smiles": "CN(C)CCCSC1=NC2=CC=CC=C2N1", + "cid": 46284, + "name": "Compound_46284", + "mw": 235.36 + }, + { + "smiles": "C1C(O1)COC2=CC=C(C=C2)CNC3=CC=CC=C3", + "cid": 46285, + "name": "Compound_46285", + "mw": 255.32 + }, + { + "smiles": "CC[NH+](CCOC1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", + "cid": 46286, + "name": "Compound_46286", + "mw": 291.82 + }, + { + "smiles": "CCN(CCOC1=CC=CC=C1)CC2=CC=CC=C2", + "cid": 46287, + "name": "Compound_46287", + "mw": 255.36 + }, + { + "smiles": "CCCCCCC[NH2+]CC1=CC=C(C=C1)C(C)C.OS(=O)(=O)[O-]", + "cid": 46288, + "name": "Compound_46288", + "mw": 345.51 + }, + { + "smiles": "CCCCCCCNCC1=CC=C(C=C1)C(C)C", + "cid": 46289, + "name": "Compound_46289", + "mw": 247.43 + }, + { + "smiles": "C[NH2+]CC1=CC=C(C=C1)OCCCCCCOC2=CC=C(C=C2)C[NH2+]C.[Cl-].[Cl-]", + "cid": 46290, + "name": "Compound_46290", + "mw": 429.43 + }, + { + "smiles": "CNCC1=CC=C(C=C1)OCCCCCCOC2=CC=C(C=C2)CNC", + "cid": 46291, + "name": "Compound_46291", + "mw": 356.51 + }, + { + "smiles": "CCCCCC[NH2+]CC1=CC=C(C=C1)C(C)C.OS(=O)(=O)[O-]", + "cid": 46292, + "name": "Compound_46292", + "mw": 331.48 + }, + { + "smiles": "CCCCCCNCC1=CC=C(C=C1)C(C)C", + "cid": 46293, + "name": "Compound_46293", + "mw": 233.4 + }, + { + "smiles": "CCCCCCCCNCC1=CC=C(C=C1)C(C)C", + "cid": 46294, + "name": "Compound_46294", + "mw": 261.45 + }, + { + "smiles": "CCCCCCCCN(C)CC1=CC=CC=C1", + "cid": 46295, + "name": "Compound_46295", + "mw": 233.4 + }, + { + "smiles": "CN(CC1=CC=CC=C1)C2=NC3=C(C=C(C=C3)Cl)C(=[N+](C2)[O-])C4=CC=CC=C4", + "cid": 46296, + "name": "Compound_46296", + "mw": 389.89 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C", + "cid": 46297, + "name": "Compound_46297", + "mw": 282.34 + }, + { + "smiles": "CCC(C1=CC=CC=C1)N[NH3+].[Cl-]", + "cid": 46298, + "name": "Compound_46298", + "mw": 186.69 + }, + { + "smiles": "CCC(C1=CC=CC=C1)NN", + "cid": 46299, + "name": "Compound_46299", + "mw": 150.22 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)N(C)C", + "cid": 46300, + "name": "Compound_46300", + "mw": 241.33 + }, + { + "smiles": "CCCCN1CC2CCC(C1)N2C(=O)CC", + "cid": 46301, + "name": "Compound_46301", + "mw": 224.35 + }, + { + "smiles": "CN1C2CCC1CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4Cl", + "cid": 46302, + "name": "Compound_46302", + "mw": 326.87 + }, + { + "smiles": "CC[N+](CC)(CCCCCC[N+](CC)(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31)CCN4C5=CC=CC=C5SC6=CC=CC=C64.[Br-].[Br-]", + "cid": 46303, + "name": "Compound_46303", + "mw": 840.88 + }, + { + "smiles": "CC(=O)NCCSSC1=C(C=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)S(=O)O", + "cid": 46306, + "name": "Compound_46306", + "mw": 436.41 + }, + { + "smiles": "CC(C)[NH2+]C(=NC(=NC1=CC=C(C=C1)Cl)N)N.CC(=O)[O-]", + "cid": 46307, + "name": "Compound_46307", + "mw": 313.79 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(C)(C)C)O)O", + "cid": 46308, + "name": "Compound_46308", + "mw": 298.43 + }, + { + "smiles": "CCCC1=C(C=CC(=C1)O)C2=C(C=C(C=C2)O)CCC", + "cid": 46309, + "name": "Compound_46309", + "mw": 270.37 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CC1=CC=CC=C1C2=CC=CC=C2.[Cl-]", + "cid": 46310, + "name": "Compound_46310", + "mw": 347.89 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1=CC=CC=C1C2=CC=CC=C2", + "cid": 46311, + "name": "Compound_46311", + "mw": 311.43 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As]=O", + "cid": 46312, + "name": "Compound_46312", + "mw": 244.12 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[As](=O)([O-])[O-].[Na+].[Na+]", + "cid": 46313, + "name": "Compound_46313", + "mw": 322.1 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N.[Cl-]", + "cid": 46315, + "name": "Compound_46315", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N", + "cid": 46316, + "name": "Compound_46316", + "mw": 312.41 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)N)C2=C(C=CC(=C2)C(=O)OCCN(CC)CC)N.[Cl-]", + "cid": 46317, + "name": "Compound_46317", + "mw": 507.08 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)N)C2=C(C=CC(=C2)C(=O)OCCN(CC)CC)N", + "cid": 46318, + "name": "Compound_46318", + "mw": 470.61 + }, + { + "smiles": "C=CCC1=C(C=CC(=C1)O)C2=C(C=C(C=C2)O)CC=C", + "cid": 46319, + "name": "Compound_46319", + "mw": 266.34 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC=C(C=C2)C3=CC=CC=C3)O", + "cid": 46320, + "name": "Compound_46320", + "mw": 281.4 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=CC=C2Cl)O", + "cid": 46322, + "name": "Compound_46322", + "mw": 204.66 + }, + { + "smiles": "CCCCCCCCCC1=C(C=C(C=C1)C)O", + "cid": 46323, + "name": "Compound_46323", + "mw": 234.38 + }, + { + "smiles": "CCCCCCCCC1=C(C=C(C=C1)C)O", + "cid": 46324, + "name": "Compound_46324", + "mw": 220.36 + }, + { + "smiles": "CCN(CC)C(=O)C(=CC)Br", + "cid": 46325, + "name": "Compound_46325", + "mw": 220.11 + }, + { + "smiles": "CCN(CC)CCCNC(=O)C(=CC)Br", + "cid": 46326, + "name": "Compound_46326", + "mw": 277.21 + }, + { + "smiles": "CC=C(C(=O)N(C)C)Br", + "cid": 46327, + "name": "Compound_46327", + "mw": 192.06 + }, + { + "smiles": "CCC(C)NC1=CC=C(C=C1)N(C(C)CC)C(=O)C=CC", + "cid": 46328, + "name": "Compound_46328", + "mw": 288.44 + }, + { + "smiles": "C(C=CC(=O)O)F", + "cid": 46332, + "name": "Compound_46332", + "mw": 104.08 + }, + { + "smiles": "CCOP(=O)(OCC)OC(=CC(=O)OCC1=CC=CC=C1)C", + "cid": 46333, + "name": "Compound_46333", + "mw": 328.3 + }, + { + "smiles": "CC(=CC(=O)OCC1=CC=CC=C1)OP(=O)(OC)OC2=CC=CC=C2", + "cid": 46334, + "name": "Compound_46334", + "mw": 362.32 + }, + { + "smiles": "CCCCCN(C(=O)OCC)N=O", + "cid": 46335, + "name": "Compound_46335", + "mw": 188.23 + }, + { + "smiles": "CC(COC(=O)NC1=CC=CC=C1)(COC(=O)NC2=CC=CC=C2)[N+](=O)[O-]", + "cid": 46336, + "name": "Compound_46336", + "mw": 373.37 + }, + { + "smiles": "C[N+](C)(CCCCCC[N+](C)(C)CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]", + "cid": 46337, + "name": "Compound_46337", + "mw": 718.66 + }, + { + "smiles": "CC(C)CCCCCCCOC(=O)C1CCC1C(=O)OCCCCCCCC(C)C", + "cid": 46339, + "name": "Compound_46339", + "mw": 424.67 + }, + { + "smiles": "C1CCC(CC1)CCCCC2(C(=O)NC(=O)N2)C3=CC=CS3", + "cid": 46340, + "name": "Compound_46340", + "mw": 320.46 + }, + { + "smiles": "C1CCC(CC1)CCC2(C(=O)NC(=O)N2)C3=CC=CS3", + "cid": 46341, + "name": "Compound_46341", + "mw": 292.4 + }, + { + "smiles": "CC1CCC(CC1)N=NSCCN", + "cid": 46342, + "name": "Compound_46342", + "mw": 201.34 + }, + { + "smiles": "CC(C)OC(=O)[C@H]1CC[C@@H]1C(=O)OC(C)C", + "cid": 46343, + "name": "Compound_46343", + "mw": 228.29 + }, + { + "smiles": "CC(C)OC(=O)[C@@H]1CC[C@@H]1C(=O)OC(C)C", + "cid": 46344, + "name": "Compound_46344", + "mw": 228.29 + }, + { + "smiles": "CC(=CC(=O)OCC1=CC=CC=C1Cl)OP(=O)(OC)OC", + "cid": 46345, + "name": "Compound_46345", + "mw": 334.69 + }, + { + "smiles": "CC(=CC(=O)OC1=CC=C(C=C1)Cl)OP(=O)(OC)OC", + "cid": 46346, + "name": "Compound_46346", + "mw": 320.67 + }, + { + "smiles": "CC(=CC(=O)OC1CCCCC1)OP(=O)(OC)OC", + "cid": 46347, + "name": "Compound_46347", + "mw": 292.27 + }, + { + "smiles": "CC(=CC(=O)OCC1CCCCC1)OP(=O)(OC)OC", + "cid": 46348, + "name": "Compound_46348", + "mw": 306.3 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C=C(C)OP(=O)(OC)OC", + "cid": 46349, + "name": "Compound_46349", + "mw": 350.39 + }, + { + "smiles": "CC1=C(C=C(C=C1)COC(=O)C=C(C)OP(=O)(OC)OC)C", + "cid": 46350, + "name": "Compound_46350", + "mw": 328.3 + }, + { + "smiles": "CC(=CC(=O)OC1=CC=C(C=C1)OC)OP(=O)(OC)OC", + "cid": 46351, + "name": "Compound_46351", + "mw": 316.25 + }, + { + "smiles": "CC(C1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C=C(C)OP(=O)(OC)OC", + "cid": 46353, + "name": "Compound_46353", + "mw": 359.27 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)C=C(C)OP(=O)(OC)OC", + "cid": 46354, + "name": "Compound_46354", + "mw": 359.27 + }, + { + "smiles": "CC1=CC=C(C=C1)OC(=O)C=C(C)OP(=O)(OC)OC", + "cid": 46355, + "name": "Compound_46355", + "mw": 300.25 + }, + { + "smiles": "CCNC1=CC=CC(=C1)CC(=O)C=CC", + "cid": 46356, + "name": "Compound_46356", + "mw": 203.28 + }, + { + "smiles": "CC1=CC2=C(C3=C(C=C(C=C3)C#N)N=C2C=C1)Cl", + "cid": 46357, + "name": "Compound_46357", + "mw": 252.7 + }, + { + "smiles": "C1CC(C1C(CN)(C#N)C#N)C(CN)(C#N)C#N", + "cid": 46358, + "name": "Compound_46358", + "mw": 242.29 + }, + { + "smiles": "C1CC(C1CNCCS)CNCCS", + "cid": 46359, + "name": "Compound_46359", + "mw": 234.43 + }, + { + "smiles": "C[NH2+]C1CCC1NC.OP(=O)(O)[O-]", + "cid": 46360, + "name": "Compound_46360", + "mw": 212.19 + }, + { + "smiles": "CNC1CCC1NC", + "cid": 46361, + "name": "Compound_46361", + "mw": 114.19 + }, + { + "smiles": "C1C[C@H]([C@@H]1CCN)CCN", + "cid": 46362, + "name": "Compound_46362", + "mw": 142.25 + }, + { + "smiles": "CC(C)(C)NC(=O)C1CCC1C(=O)NC(C)(C)C", + "cid": 46363, + "name": "Compound_46363", + "mw": 254.37 + }, + { + "smiles": "C1CC(C1C(=O)NC2=CC=CC3=CC=CC=C32)C(=O)NC4=CC=CC5=CC=CC=C54", + "cid": 46364, + "name": "Compound_46364", + "mw": 394.47 + }, + { + "smiles": "CC(C)(C)CC(C)(C)NC(=O)C1CCC1C(=O)NC(C)(C)CC(C)(C)C", + "cid": 46365, + "name": "Compound_46365", + "mw": 366.59 + }, + { + "smiles": "C1CC(C1C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl)C(=O)OC3=CC(=C(C=C3Cl)Cl)Cl", + "cid": 46366, + "name": "Compound_46366", + "mw": 502.99 + }, + { + "smiles": "C[NH+](CCCl)CC1=CC=CC=C1OC.[Cl-]", + "cid": 46367, + "name": "Compound_46367", + "mw": 250.17 + }, + { + "smiles": "CN(CCCl)CC1=CC=CC=C1OC", + "cid": 46368, + "name": "Compound_46368", + "mw": 213.71 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN(CC)CC)C", + "cid": 46369, + "name": "Compound_46369", + "mw": 322.45 + }, + { + "smiles": "CCOC(=O)CSC1=NC2=CC=CC=C2S1", + "cid": 46370, + "name": "Compound_46370", + "mw": 253.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(S2)Cl", + "cid": 46371, + "name": "Compound_46371", + "mw": 168.65 + }, + { + "smiles": "CC1=CC(=C2C(=C1)SC(=N2)N)C", + "cid": 46372, + "name": "Compound_46372", + "mw": 178.26 + }, + { + "smiles": "CC[NH+](CC)CCNC1=C(C=C(C2=C1SC=[NH+]2)Cl)Cl.[Cl-].[Cl-]", + "cid": 46374, + "name": "Compound_46374", + "mw": 391.19 + }, + { + "smiles": "CCN(CC)CCNC1=C(C=C(C2=C1SC=N2)Cl)Cl", + "cid": 46375, + "name": "Compound_46375", + "mw": 318.27 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 46376, + "name": "Compound_46376", + "mw": 344.31 + }, + { + "smiles": "CC1=CC(=CC=C1)C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", + "cid": 46378, + "name": "Compound_46378", + "mw": 281.31 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O", + "cid": 46379, + "name": "Compound_46379", + "mw": 281.31 + }, + { + "smiles": "C1=CC2=C(C=C1Br)N=C(O2)N", + "cid": 46380, + "name": "Compound_46380", + "mw": 213.03 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Br)OC(=N2)N", + "cid": 46381, + "name": "Compound_46381", + "mw": 247.48 + }, + { + "smiles": "C1=C2C(=CC(=C1Br)Cl)OC(=N2)N", + "cid": 46382, + "name": "Compound_46382", + "mw": 247.48 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)N=C(O2)N", + "cid": 46383, + "name": "Compound_46383", + "mw": 168.58 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC(=N2)N", + "cid": 46384, + "name": "Compound_46384", + "mw": 168.58 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC(=N2)N", + "cid": 46385, + "name": "Compound_46385", + "mw": 203.03 + }, + { + "smiles": "C1=CC2=C(C=C1I)N=C(O2)N", + "cid": 46386, + "name": "Compound_46386", + "mw": 260.03 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=N2)N", + "cid": 46387, + "name": "Compound_46387", + "mw": 164.16 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=N2)N", + "cid": 46388, + "name": "Compound_46388", + "mw": 148.16 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])N=C(O2)N", + "cid": 46389, + "name": "Compound_46389", + "mw": 179.13 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)NC2=NC3=CC=CC=C3O2", + "cid": 46390, + "name": "Compound_46390", + "mw": 254.24 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)N=C(O2)NC(=O)CCl", + "cid": 46391, + "name": "Compound_46391", + "mw": 245.06 + }, + { + "smiles": "CC(C)C(=O)NC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 46392, + "name": "Compound_46392", + "mw": 238.67 + }, + { + "smiles": "CN(C)C1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 46393, + "name": "Compound_46393", + "mw": 196.64 + }, + { + "smiles": "CN(C)CCCNC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 46394, + "name": "Compound_46394", + "mw": 253.73 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)N=C(O2)NN", + "cid": 46395, + "name": "Compound_46395", + "mw": 183.6 + }, + { + "smiles": "CN1C2=C(C=CC(=C2)Cl)OC1=N", + "cid": 46396, + "name": "Compound_46396", + "mw": 182.61 + }, + { + "smiles": "CNC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 46397, + "name": "Compound_46397", + "mw": 182.61 + }, + { + "smiles": "CSC1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 46398, + "name": "Compound_46398", + "mw": 199.66 + }, + { + "smiles": "C1=CC2=C(C=C1N)N=C(O2)N", + "cid": 46399, + "name": "Compound_46399", + "mw": 149.15 + }, + { + "smiles": "CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3.O", + "cid": 46400, + "name": "Compound_46400", + "mw": 1031.22 + }, + { + "smiles": "CC(CO)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3", + "cid": 46401, + "name": "Compound_46401", + "mw": 253.3 + }, + { + "smiles": "CCOC(=O)CCN1C2=CC=CC=C2OC1=N", + "cid": 46402, + "name": "Compound_46402", + "mw": 234.26 + }, + { + "smiles": "C1=C(C=C(C2=C1N=C(O2)N)S(=O)(=O)O)Cl", + "cid": 46403, + "name": "Compound_46403", + "mw": 248.65 + }, + { + "smiles": "C1=C(C(=CC2=C1OC(=O)N2)Cl)N", + "cid": 46404, + "name": "Compound_46404", + "mw": 184.58 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)NC(=O)O2)Cl", + "cid": 46405, + "name": "Compound_46405", + "mw": 238.46 + }, + { + "smiles": "CCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", + "cid": 46406, + "name": "Compound_46406", + "mw": 215.72 + }, + { + "smiles": "CCCC(C(C1=CC=CC=C1)O)N", + "cid": 46407, + "name": "Compound_46407", + "mw": 179.26 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C(C)[NH3+])O)O.[Cl-]", + "cid": 46408, + "name": "Compound_46408", + "mw": 217.7 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C(C)N)O)O", + "cid": 46409, + "name": "Compound_46409", + "mw": 181.23 + }, + { + "smiles": "CCC(COP(=O)(OCC(CC)([N+](=O)[O-])Cl)OCC(CC)([N+](=O)[O-])Cl)([N+](=O)[O-])Cl", + "cid": 46410, + "name": "Compound_46410", + "mw": 504.64 + }, + { + "smiles": "CCC(CC)(CO)C(OCC)OCC", + "cid": 46411, + "name": "Compound_46411", + "mw": 204.31 + }, + { + "smiles": "CC(CC(F)F)O", + "cid": 46412, + "name": "Compound_46412", + "mw": 110.1 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C.[Cl-]", + "cid": 46413, + "name": "Compound_46413", + "mw": 247.72 + }, + { + "smiles": "CCC(C(C1=CC(=C(C=C1)O)O)O)NC", + "cid": 46414, + "name": "Compound_46414", + "mw": 211.26 + }, + { + "smiles": "CC(C)[NH+](C)C(C)(C)C(C)O.[Cl-]", + "cid": 46415, + "name": "Compound_46415", + "mw": 195.73 + }, + { + "smiles": "CC(C)N(C)C(C)(C)C(C)O", + "cid": 46416, + "name": "Compound_46416", + "mw": 159.27 + }, + { + "smiles": "CC(=O)CC[NH+](CCCl)CCCl.[Br-]", + "cid": 46417, + "name": "Compound_46417", + "mw": 293.03 + }, + { + "smiles": "CC(=O)CCN(CCCl)CCCl", + "cid": 46418, + "name": "Compound_46418", + "mw": 212.12 + }, + { + "smiles": "CC(C)[NH+](C)C(C)(C)C(=O)C.[Cl-]", + "cid": 46419, + "name": "Compound_46419", + "mw": 193.72 + }, + { + "smiles": "CC(C)N(C)C(C)(C)C(=O)C", + "cid": 46420, + "name": "Compound_46420", + "mw": 157.26 + }, + { + "smiles": "CN(C)CC=C(CN(C)C)SC1=CC=CC=C1", + "cid": 46422, + "name": "Compound_46422", + "mw": 250.41 + }, + { + "smiles": "CC[NH+](C)C(C)C=C(C1=CC=CS1)C2=CC=CS2.[Cl-]", + "cid": 46423, + "name": "Compound_46423", + "mw": 313.92 + }, + { + "smiles": "CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2", + "cid": 46424, + "name": "Compound_46424", + "mw": 277.46 + }, + { + "smiles": "C1COCCN1CC=C(CN2CCOCC2)SC3=CC=CC=C3", + "cid": 46426, + "name": "Compound_46426", + "mw": 334.48 + }, + { + "smiles": "CCC(CC)(C(=O)N)SCC=C", + "cid": 46428, + "name": "Compound_46428", + "mw": 187.31 + }, + { + "smiles": "CC(CC(=O)N)[NH+](C)C.[Cl-]", + "cid": 46429, + "name": "Compound_46429", + "mw": 166.65 + }, + { + "smiles": "CC(CC(=O)N)N(C)C", + "cid": 46430, + "name": "Compound_46430", + "mw": 130.19 + }, + { + "smiles": "CCC(CC)(C(=O)N)SC", + "cid": 46431, + "name": "Compound_46431", + "mw": 161.27 + }, + { + "smiles": "CCC(CC)(C(=O)N)SCC#C", + "cid": 46432, + "name": "Compound_46432", + "mw": 185.29 + }, + { + "smiles": "CCC(C(C)C)C(=O)NC(C(Cl)(Cl)Cl)O", + "cid": 46433, + "name": "Compound_46433", + "mw": 276.59 + }, + { + "smiles": "CCC(C(C)C)C(=O)N", + "cid": 46434, + "name": "Compound_46434", + "mw": 129.2 + }, + { + "smiles": "CC(C)C(CCN1CCOCC1)(C2=CC=CC=C2)C(=O)N", + "cid": 46435, + "name": "Compound_46435", + "mw": 290.41 + }, + { + "smiles": "CNC(=O)CCC[N+](C)(C)C.[I-]", + "cid": 46436, + "name": "Compound_46436", + "mw": 286.16 + }, + { + "smiles": "CC(=O)C(CCC(=O)OC)Br", + "cid": 46438, + "name": "Compound_46438", + "mw": 223.07 + }, + { + "smiles": "CC(=O)C(CCC(=O)OC)Cl", + "cid": 46439, + "name": "Compound_46439", + "mw": 178.62 + }, + { + "smiles": "CCC(C(=O)O)SC(=N)N", + "cid": 46441, + "name": "Compound_46441", + "mw": 162.21 + }, + { + "smiles": "C(CC(=O)O)CSC(=[NH2+])N.[Br-]", + "cid": 46442, + "name": "Compound_46442", + "mw": 243.13 + }, + { + "smiles": "C(CC(=O)O)CSC(=N)N", + "cid": 46443, + "name": "Compound_46443", + "mw": 162.21 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)[NH2+]CCC3=CC=CC=C3.[Cl-]", + "cid": 46444, + "name": "Compound_46444", + "mw": 352.3 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)Cl)NCCC3=CC=CC=C3", + "cid": 46445, + "name": "Compound_46445", + "mw": 315.84 + }, + { + "smiles": "C[NH+](CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC.[Cl-]", + "cid": 46446, + "name": "Compound_46446", + "mw": 300.23 + }, + { + "smiles": "CN(CC#C)C1CCCC2=C(C=CC(=C12)Cl)OC", + "cid": 46447, + "name": "Compound_46447", + "mw": 263.77 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)OC)[NH3+].[Cl-]", + "cid": 46448, + "name": "Compound_46448", + "mw": 243.73 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)OC)N", + "cid": 46449, + "name": "Compound_46449", + "mw": 207.27 + }, + { + "smiles": "C[NH2+]C1CCCC2=C1C(=C(C=C2)OC)OC.[Cl-]", + "cid": 46450, + "name": "Compound_46450", + "mw": 257.76 + }, + { + "smiles": "CNC1CCCC2=C1C(=C(C=C2)OC)OC", + "cid": 46451, + "name": "Compound_46451", + "mw": 221.3 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C(=CC(=C2OC)[N+](=O)[O-])[N+](=O)[O-].[Cl-]", + "cid": 46452, + "name": "Compound_46452", + "mw": 331.76 + }, + { + "smiles": "CN(C)C1CCCC2=C1C(=CC(=C2OC)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 46453, + "name": "Compound_46453", + "mw": 295.3 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)F)OC.[Cl-]", + "cid": 46454, + "name": "Compound_46454", + "mw": 259.75 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)F)OC", + "cid": 46455, + "name": "Compound_46455", + "mw": 223.29 + }, + { + "smiles": "C[NH+](C)C1CCCC2=CC=CC=C12.[Cl-]", + "cid": 46456, + "name": "Compound_46456", + "mw": 211.74 + }, + { + "smiles": "CN(C)C1CCCC2=CC=CC=C12", + "cid": 46457, + "name": "Compound_46457", + "mw": 175.28 + }, + { + "smiles": "CC(C)C(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 46458, + "name": "Compound_46458", + "mw": 275.39 + }, + { + "smiles": "CC(C)CC(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", + "cid": 46459, + "name": "Compound_46459", + "mw": 325.88 + }, + { + "smiles": "CC(C)CC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 46460, + "name": "Compound_46460", + "mw": 289.42 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C=CC=C2OC.[Cl-]", + "cid": 46461, + "name": "Compound_46461", + "mw": 241.76 + }, + { + "smiles": "CN(C)C1CCCC2=C1C=CC=C2OC", + "cid": 46462, + "name": "Compound_46462", + "mw": 205.3 + }, + { + "smiles": "CC1(CCCC2=C1C=CC=C2OC)[NH2+]C.[Cl-]", + "cid": 46463, + "name": "Compound_46463", + "mw": 241.76 + }, + { + "smiles": "CC1(CCCC2=C1C=CC=C2OC)NC", + "cid": 46464, + "name": "Compound_46464", + "mw": 205.3 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C=CC(=C2OC)[N+](=O)[O-].[Cl-]", + "cid": 46465, + "name": "Compound_46465", + "mw": 286.76 + }, + { + "smiles": "CN(C)C1CCCC2=C1C=CC(=C2OC)[N+](=O)[O-]", + "cid": 46466, + "name": "Compound_46466", + "mw": 250.3 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)[N+](=O)[O-])OC.[Cl-]", + "cid": 46467, + "name": "Compound_46467", + "mw": 286.76 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)[N+](=O)[O-])OC", + "cid": 46468, + "name": "Compound_46468", + "mw": 250.3 + }, + { + "smiles": "CCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 46469, + "name": "Compound_46469", + "mw": 261.37 + }, + { + "smiles": "CCCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)[NH+](C)C.[Cl-]", + "cid": 46470, + "name": "Compound_46470", + "mw": 325.88 + }, + { + "smiles": "CCCCC(=O)C1=C2C(CCCC2=C(C=C1)OC)N(C)C", + "cid": 46471, + "name": "Compound_46471", + "mw": 289.42 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)F)[NH3+].[Cl-]", + "cid": 46472, + "name": "Compound_46472", + "mw": 231.7 + }, + { + "smiles": "COC1=C2CCCC(C2=C(C=C1)F)N", + "cid": 46473, + "name": "Compound_46473", + "mw": 195.24 + }, + { + "smiles": "C[NH2+]C1CCCC2=CC=CC=C12.[Cl-]", + "cid": 46474, + "name": "Compound_46474", + "mw": 197.71 + }, + { + "smiles": "CNC1CCCC2=CC=CC=C12", + "cid": 46475, + "name": "Compound_46475", + "mw": 161.25 + }, + { + "smiles": "C1CC2C1C(=O)N(C2=O)C3=CC=CC4=CC=CC=C43", + "cid": 46476, + "name": "Compound_46476", + "mw": 251.29 + }, + { + "smiles": "C1CC2C1C(=O)N(C2=O)C3=CC4=CC=CC=C4C=C3", + "cid": 46477, + "name": "Compound_46477", + "mw": 251.29 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CN=CC=C2", + "cid": 46478, + "name": "Compound_46478", + "mw": 262.35 + }, + { + "smiles": "CC1=CC(=C(C(=O)N1C)C#N)C", + "cid": 46479, + "name": "Compound_46479", + "mw": 162.19 + }, + { + "smiles": "CCCN1C(=O)C(C(=O)NC1=O)(CC)CC", + "cid": 46481, + "name": "Compound_46481", + "mw": 226.28 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3", + "cid": 46484, + "name": "Compound_46484", + "mw": 280.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC)OC(=O)N)C2=CC=CC=C2", + "cid": 46485, + "name": "Compound_46485", + "mw": 377.4 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)N", + "cid": 46486, + "name": "Compound_46486", + "mw": 261.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC(C)C)OC(=O)N)C2=CC=CC=C2", + "cid": 46489, + "name": "Compound_46489", + "mw": 405.45 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COC(C)C)OC(=O)N)C2=CC=CC=C2", + "cid": 46490, + "name": "Compound_46490", + "mw": 391.42 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COC)OC(=O)N)C2=CC=CC=C2", + "cid": 46491, + "name": "Compound_46491", + "mw": 363.37 + }, + { + "smiles": "CCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N", + "cid": 46492, + "name": "Compound_46492", + "mw": 391.42 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CCC(C)C", + "cid": 46494, + "name": "Compound_46494", + "mw": 240.3 + }, + { + "smiles": "CCCN1C(=O)C(C(=O)NC1=O)(CC)CCC(C)C", + "cid": 46496, + "name": "Compound_46496", + "mw": 268.36 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)CC=C", + "cid": 46500, + "name": "Compound_46500", + "mw": 224.26 + }, + { + "smiles": "CCC=CCC1(C(=O)NC(=O)N(C1=O)C)CC", + "cid": 46502, + "name": "Compound_46502", + "mw": 238.29 + }, + { + "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 46504, + "name": "Compound_46504", + "mw": 224.26 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCC2=CC=CC=C2", + "cid": 46508, + "name": "Compound_46508", + "mw": 260.29 + }, + { + "smiles": "CCC(=CC)C1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 46514, + "name": "Compound_46514", + "mw": 238.29 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 46516, + "name": "Compound_46516", + "mw": 198.22 + }, + { + "smiles": "CCC=C(C)C1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 46520, + "name": "Compound_46520", + "mw": 238.29 + }, + { + "smiles": "CC(C)C=CC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 46522, + "name": "Compound_46522", + "mw": 238.29 + }, + { + "smiles": "CCC=CCC1(C(=O)NC(=O)N(C1=O)C)C(C)C", + "cid": 46524, + "name": "Compound_46524", + "mw": 252.31 + }, + { + "smiles": "CCCC=CC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 46526, + "name": "Compound_46526", + "mw": 238.29 + }, + { + "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 46528, + "name": "Compound_46528", + "mw": 238.29 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CC(=C4C)Cl", + "cid": 46529, + "name": "Compound_46529", + "mw": 291.78 + }, + { + "smiles": "CC1=CC2=NC3=C(C(=C2C=C1F)C)C4=CC=CC=C4C=C3", + "cid": 46530, + "name": "Compound_46530", + "mw": 275.33 + }, + { + "smiles": "CC1=C2C(=C3C=CC4=CC=CC=C4C3=NC2=C(C=C1)C)C", + "cid": 46531, + "name": "Compound_46531", + "mw": 271.36 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)OCC(=O)O", + "cid": 46533, + "name": "Compound_46533", + "mw": 180.16 + }, + { + "smiles": "C1CNC(N1)(C(F)(F)F)C(F)(F)F.O", + "cid": 46534, + "name": "Compound_46534", + "mw": 226.12 + }, + { + "smiles": "C1CNC(N1)(C(F)(F)F)C(F)(F)F", + "cid": 46535, + "name": "Compound_46535", + "mw": 208.1 + }, + { + "smiles": "CC1CNC(N1)(C(F)(F)F)C(F)(F)F.O", + "cid": 46536, 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"COC1=C(C=CC(=C1)NNC2=CC=CC=C2)N=O", + "cid": 46549, + "name": "Compound_46549", + "mw": 243.27 + }, + { + "smiles": "COC1=C(C=CC(=C1)[NH2+]O)N=NC2=CC=CC=C2.[Cl-]", + "cid": 46550, + "name": "Compound_46550", + "mw": 279.73 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=O)NNC2=CC=CC=C2", + "cid": 46551, + "name": "Compound_46551", + "mw": 243.27 + }, + { + "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC=CC=C2", + "cid": 46552, + "name": "Compound_46552", + "mw": 257.25 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)CC=CC2=CC=CC=C2", + "cid": 46554, + "name": "Compound_46554", + "mw": 281.4 + }, + { + "smiles": "C[N+](C)(C)CCCCCOC(=O)N.[Cl-]", + "cid": 46555, + "name": "Compound_46555", + "mw": 224.73 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)CC[N+](C)(C)C.[I-]", + "cid": 46557, + "name": "Compound_46557", + "mw": 364.23 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46559, + "name": "Compound_46559", + "mw": 392.28 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)CC[N+](C)(C)C.[I-]", + "cid": 46561, + "name": "Compound_46561", + "mw": 378.25 + }, + { + "smiles": "CC[N+](CC)(CC=C)C1=CC=C(C=C1)OC(=O)NC.[I-]", + "cid": 46563, + "name": "Compound_46563", + "mw": 390.27 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)CC=C.[Br-]", + "cid": 46565, + "name": "Compound_46565", + "mw": 315.21 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)[N+](C)(C)CC=C.[I-]", + "cid": 46567, + "name": "Compound_46567", + "mw": 376.24 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)[N+](C)(C)CC=C.[I-]", + "cid": 46569, + "name": "Compound_46569", + "mw": 362.21 + }, + { + "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46571, + "name": "Compound_46571", + "mw": 392.28 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N(C)C.[Cl-]", + "cid": 46573, + "name": "Compound_46573", + "mw": 286.8 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", + "cid": 46574, + "name": "Compound_46574", + "mw": 272.78 + }, + { + "smiles": "CCNC(=O)OC1=CC=CC(=C1)[N+](C)(CC)CC.[I-]", + "cid": 46575, + "name": "Compound_46575", + "mw": 378.25 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC=C(C=C1)OC(=O)NC.[I-]", + "cid": 46577, + "name": "Compound_46577", + "mw": 364.23 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N2CCCCC2.[I-]", + "cid": 46579, + "name": "Compound_46579", + "mw": 418.32 + }, + { + "smiles": "CC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[Br-]", + "cid": 46581, + "name": "Compound_46581", + "mw": 303.2 + }, + { + "smiles": "CC[N+](C)(C)C1=CC=C(C=C1)OC(=O)N(C)C.[I-]", + "cid": 46582, + "name": "Compound_46582", + "mw": 364.23 + }, + { + "smiles": "CC[N+](C)(C)C1=CC=C(C=C1)OC(=O)NC.[I-]", + "cid": 46584, + "name": "Compound_46584", + "mw": 350.2 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)[N+](C)(C)CCO.[Br-]", + "cid": 46586, + "name": "Compound_46586", + "mw": 333.23 + }, + { + "smiles": "CCC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC.[Br-]", + "cid": 46588, + "name": "Compound_46588", + "mw": 317.23 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)N1CCCCC1.[I-]", + "cid": 46590, + "name": "Compound_46590", + "mw": 342.22 + }, + { + "smiles": "CCCCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46592, + "name": "Compound_46592", + "mw": 448.39 + }, + { + "smiles": "CCCCCCC1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 46594, + "name": "Compound_46594", + "mw": 420.33 + }, + { + "smiles": "CC(C)C1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46596, + "name": "Compound_46596", + "mw": 392.28 + }, + { + "smiles": "CC(C)C1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46598, + "name": "Compound_46598", + "mw": 378.25 + }, + { + "smiles": "CC(C1=CC(=C(C=C1)OC)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46599, + "name": "Compound_46599", + "mw": 394.25 + }, + { + "smiles": "CC[N+](C)(CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[I-]", + "cid": 46601, + "name": "Compound_46601", + "mw": 421.32 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC(=O)NC)C[N+](C)(C)C.[I-]", + "cid": 46603, + "name": "Compound_46603", + "mw": 364.23 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46605, + "name": "Compound_46605", + "mw": 378.25 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)CC=C.[Br-]", + "cid": 46607, + "name": "Compound_46607", + "mw": 329.24 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)CC2=CC=CC=C2.[Br-]", + "cid": 46609, + "name": "Compound_46609", + "mw": 379.3 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)O.[Br-]", + "cid": 46611, + "name": "Compound_46611", + "mw": 246.15 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46613, + "name": "Compound_46613", + "mw": 364.23 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46615, + "name": "Compound_46615", + "mw": 350.2 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)N2CCCCC2)[N+](C)(C)C.[I-]", + "cid": 46617, + "name": "Compound_46617", + "mw": 404.29 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 46619, + "name": "Compound_46619", + "mw": 334.39 + }, + { + "smiles": "CCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 46620, + "name": "Compound_46620", + "mw": 420.34 + }, + { + "smiles": "CCCCCC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 46622, + "name": "Compound_46622", + "mw": 406.31 + }, + { + "smiles": "C1=CC=C(C(=C1)NC=O)OCC(=O)[O-].C1=CC=C(C(=C1)NC=O)OCC(=O)[O-].[Ca+2]", + "cid": 46624, + "name": "Compound_46624", + "mw": 428.41 + }, + { + "smiles": "C1=CC=C(C(=C1)NC=O)OCC(=O)O", + "cid": 46625, + "name": "Compound_46625", + "mw": 195.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(S2)C3=C(C(=C(C=C3)OCC(=O)O)Cl)Cl)Cl", + "cid": 46626, + "name": "Compound_46626", + "mw": 387.67 + }, + { + "smiles": "C[NH+](CCOC(=O)CCl)CCOC(=O)CCl.[Cl-]", + "cid": 46627, + "name": "Compound_46627", + "mw": 308.59 + }, + { + "smiles": "CN(CCOC(=O)CCl)CCOC(=O)CCl", + "cid": 46628, + "name": "Compound_46628", + "mw": 272.13 + }, + { + "smiles": "C1=CC(=C(C(=C1C(=O)C2=CC=C(O2)Cl)Cl)Cl)OCC(=O)O", + "cid": 46629, + "name": "Compound_46629", + "mw": 349.55 + }, + { + "smiles": "CC(C)C1CCC(CC1)OC(=O)CCl", + "cid": 46630, + "name": "Compound_46630", + "mw": 218.72 + }, + { + "smiles": "CC(C)(OC)OC(=O)CCl", + "cid": 46631, + "name": "Compound_46631", + "mw": 166.6 + }, + { + "smiles": "C1=CC=C(C=C1)CCCOC(=O)CCl", + "cid": 46632, + "name": "Compound_46632", + "mw": 212.68 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 46633, + "name": "Compound_46633", + "mw": 308.2 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)OCCN(C)C", + "cid": 46634, + "name": "Compound_46634", + "mw": 271.74 + }, + { + "smiles": "CCOC(=C(C#N)C(=O)OCC)C", + "cid": 46635, + "name": "Compound_46635", + "mw": 183.21 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)CC2CCCCC2", + "cid": 46636, + "name": "Compound_46636", + "mw": 281.44 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl.[Cl-]", + "cid": 46637, + "name": "Compound_46637", + "mw": 328.62 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", + "cid": 46638, + "name": "Compound_46638", + "mw": 292.16 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2.[Cl-]", + "cid": 46639, + "name": "Compound_46639", + "mw": 334.85 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2", + "cid": 46640, + "name": "Compound_46640", + "mw": 298.39 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OC2=CC=CC=C2.[Cl-]", + "cid": 46641, + "name": "Compound_46641", + "mw": 334.85 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OC2=CC=CC=C2", + "cid": 46642, + "name": "Compound_46642", + "mw": 298.39 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OC2=CC=CC=C2.[Cl-]", + "cid": 46643, + "name": "Compound_46643", + "mw": 334.85 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OC2=CC=CC=C2", + "cid": 46644, + "name": "Compound_46644", + "mw": 298.39 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C[Se][Se]CC(=O)NC2=CC=CC=C2", + "cid": 46645, + "name": "Compound_46645", + "mw": 426.24 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CF", + "cid": 46646, + "name": "Compound_46646", + "mw": 197.21 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C(OC(=O)N)S", + "cid": 46647, + "name": "Compound_46647", + "mw": 226.26 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NCC(=O)NC2=CC=CC=C2", + "cid": 46648, + "name": "Compound_46648", + "mw": 253.31 + }, + { + "smiles": "CC(=O)OCC=COCC=C", + "cid": 46649, + "name": "Compound_46649", + "mw": 156.18 + }, + { + "smiles": "CCCCOC(=O)CO[NH3+].[Cl-]", + "cid": 46650, + "name": "Compound_46650", + "mw": 183.63 + }, + { + "smiles": "CCCCOC(=O)CON", + "cid": 46651, + "name": "Compound_46651", + "mw": 147.17 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)CO[NH3+].[Cl-]", + "cid": 46652, + "name": "Compound_46652", + "mw": 295.85 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)CON", + "cid": 46653, + "name": "Compound_46653", + "mw": 259.39 + }, + { + "smiles": "CCCOC(=O)CO[NH3+].[Cl-]", + "cid": 46654, + "name": "Compound_46654", + "mw": 169.61 + }, + { + "smiles": "CCCOC(=O)CON", + "cid": 46655, + "name": "Compound_46655", + "mw": 133.15 + }, + { + "smiles": "C(C(=O)O)N=NCC(=O)O", + "cid": 46656, + "name": "Compound_46656", + "mw": 146.1 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCCC3CCCCN3", + "cid": 46657, + "name": "Compound_46657", + "mw": 337.46 + }, + { + "smiles": "CC(C)(OC)OC(=O)CBr", + "cid": 46658, + "name": "Compound_46658", + "mw": 211.05 + }, + { + "smiles": "CCCCC[As](C#N)C#N", + "cid": 46659, + "name": "Compound_46659", + "mw": 198.1 + }, + { + "smiles": "C1=CC=C(C=C1)[As](C=CCl)C=CCl", + "cid": 46660, + "name": "Compound_46660", + "mw": 275.01 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)C#N)N", + "cid": 46661, + "name": "Compound_46661", + "mw": 219.25 + }, + { + "smiles": "CN(C)C1=CC2=NC3=C(C=C2C=C1)C=C(C=C3)N", + "cid": 46662, + "name": "Compound_46662", + "mw": 237.31 + }, + { + "smiles": "COC(=O)C1=CC2=C(C3=CC=CC=C3N=C2C=C1)N", + "cid": 46663, + "name": "Compound_46663", + "mw": 252.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)C(=O)O)N", + "cid": 46664, + "name": "Compound_46664", + "mw": 238.25 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31.[Cl-]", + "cid": 46665, + "name": "Compound_46665", + "mw": 358.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31", + "cid": 46666, + "name": "Compound_46666", + "mw": 322.41 + }, + { + "smiles": "CC(CCCN(C)C)NC1=C2C(=CC(=C1)OC)C=C3C=C(C=CC3=N2)Cl", + "cid": 46667, + "name": "Compound_46667", + "mw": 371.91 + }, + { + "smiles": "C1CCC(CC1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 46668, + "name": "Compound_46668", + "mw": 276.38 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)S(=O)(=O)N)N", + "cid": 46670, + "name": "Compound_46670", + "mw": 273.32 + }, + { + "smiles": "C1=CC(=CC2=NC3=C(C=C21)C=C(C=C3)S(=O)(=O)O)N", + "cid": 46671, + "name": "Compound_46671", + "mw": 274.3 + }, + { + "smiles": "C[N+]1=C2C=C(C=CC2=CC3=CC=CC=C31)N.[Br-]", + "cid": 46672, + "name": "Compound_46672", + "mw": 289.18 + }, + { + "smiles": "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)N.[Br-]", + "cid": 46673, + "name": "Compound_46673", + "mw": 289.18 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", + "cid": 46675, + "name": "Compound_46675", + "mw": 357.88 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 46676, + "name": "Compound_46676", + "mw": 321.42 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N", + "cid": 46677, + "name": "Compound_46677", + "mw": 361.42 + }, + { + "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C.Cl[Sb](Cl)Cl.Cl[Sb](Cl)Cl", + "cid": 46678, + "name": "Compound_46678", + "mw": 742.49 + }, + { + "smiles": "CC=C1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O", + "cid": 46680, + "name": "Compound_46680", + "mw": 310.4 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)[As](=O)([O-])[O-])O.[Ca+2]", + "cid": 46681, + "name": "Compound_46681", + "mw": 313.15 + }, + { + "smiles": "C1=CC(=CC=C1NCCC(=O)N)[As](=O)(O)O", + "cid": 46683, + "name": "Compound_46683", + "mw": 288.13 + }, + { + "smiles": "CC(C)(C(=O)N)NC1=CC=C(C=C1)[As](=O)(O)O", + "cid": 46684, + "name": "Compound_46684", + "mw": 302.16 + }, + { + "smiles": "CCC(C(=O)N)NC1=CC=C(C=C1)[As](=O)(O)O", + "cid": 46685, + "name": "Compound_46685", + "mw": 302.16 + }, + { + "smiles": "C1=CC=C2C(=C1)NC3=C([Se]2)C=C(C=C3)NC4=CC=C(C=C4)[As](=O)(O)O", + "cid": 46686, + "name": "Compound_46686", + "mw": 461.21 + }, + { + "smiles": "C=CC[As](Cl)Cl", + "cid": 46687, + "name": "Compound_46687", + "mw": 186.9 + }, + { + "smiles": "CCCCC[As](Br)Br", + "cid": 46688, + "name": "Compound_46688", + "mw": 305.87 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)CC(=O)NC2=CC=CC=C2", + "cid": 46689, + "name": "Compound_46689", + "mw": 283.33 + }, + { + "smiles": "CCCCOC(=O)C(OC1=CC=CC=C1)(Cl)Cl", + "cid": 46691, + "name": "Compound_46691", + "mw": 277.15 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O.[Cl-]", + "cid": 46692, + "name": "Compound_46692", + "mw": 368.3 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O", + "cid": 46693, + "name": "Compound_46693", + "mw": 331.84 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)O)OC.[Cl-]", + "cid": 46694, + "name": "Compound_46694", + "mw": 229.71 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1)O)OC", + "cid": 46695, + "name": "Compound_46695", + "mw": 193.25 + }, + { + "smiles": "C.CC1C2=CC(=C(C=C2CC[NH2+]1)OC)O.[Cl-]", + "cid": 46696, + "name": "Compound_46696", + "mw": 245.75 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1)OC)O", + "cid": 46697, + "name": "Compound_46697", + "mw": 193.25 + }, + { + "smiles": "CCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S", + "cid": 46698, + "name": "Compound_46698", + "mw": 319.51 + }, + { + "smiles": "C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=C=S", + "cid": 46699, + "name": "Compound_46699", + "mw": 292.35 + }, + { + "smiles": "CC(C)C(C(=O)OCC(Br)(Br)Br)Br", + "cid": 46700, + "name": "Compound_46700", + "mw": 445.77 + }, + { + "smiles": "CC(C)C(C(=O)OCC(Cl)(Cl)Cl)Br", + "cid": 46701, + "name": "Compound_46701", + "mw": 312.42 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(ON=C2)N)Cl", + "cid": 46702, + "name": "Compound_46702", + "mw": 194.62 + }, + { + "smiles": "CC1=NOC(=C1O)N=NC2=CC=CC=C2Cl", + "cid": 46703, + "name": "Compound_46703", + "mw": 237.65 + }, + { + "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1.CC(=O)O", + "cid": 46704, + "name": "Compound_46704", + "mw": 485.67 + }, + { + "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1", + "cid": 46705, + "name": "Compound_46705", + "mw": 425.61 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)N2CC2)N(CCCl)CCCl.O", + "cid": 46706, + "name": "Compound_46706", + "mw": 319.23 + }, + { + "smiles": "CC(=O)NC1=C[N+](=CC2=CC=CC=C21)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46707, + "name": "Compound_46707", + "mw": 447.21 + }, + { + "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC(=C(C=C2C=C1)OC)OC.[Br-].[Br-]", + "cid": 46709, + "name": "Compound_46709", + "mw": 450.22 + }, + { + "smiles": "C[N+]1(CCCC1)CCCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", + "cid": 46711, + "name": "Compound_46711", + "mw": 430.23 + }, + { + "smiles": "C[N+]1(CCCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", + "cid": 46713, + "name": "Compound_46713", + "mw": 416.2 + }, + { + "smiles": "CC1=[N+](C=CC2=CC=CC=C12)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46715, + "name": "Compound_46715", + "mw": 404.19 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C=[N+]1CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46717, + "name": "Compound_46717", + "mw": 404.19 + }, + { + "smiles": "C1=CC=[N+](C=C1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", + "cid": 46719, + "name": "Compound_46719", + "mw": 410.15 + }, + { + "smiles": "CNC(=O)OC1=C(C2=C(C[N+](CC2)(C)C)C=C1)OC(=O)NC.[I-]", + "cid": 46721, + "name": "Compound_46721", + "mw": 435.26 + }, + { + "smiles": "CC1C2=CC=CC=C2CC[N+]1(C)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46723, + "name": "Compound_46723", + "mw": 422.25 + }, + { + "smiles": "CC[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46725, + "name": "Compound_46725", + "mw": 422.25 + }, + { + "smiles": "C[N+]1(CCCC1)CCC[N+]2(CCC3=CC=CC=C3C2)C.[Br-].[Br-]", + "cid": 46727, + "name": "Compound_46727", + "mw": 434.26 + }, + { + "smiles": "C[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46729, + "name": "Compound_46729", + "mw": 408.22 + }, + { + "smiles": "C[N+](C)(C)CCC[NH+]1CCC2=CC=CC=C2C1.[Br-].[Br-]", + "cid": 46731, + "name": "Compound_46731", + "mw": 394.19 + }, + { + "smiles": "CC[N+](CC)(CC)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", + "cid": 46733, + "name": "Compound_46733", + "mw": 432.24 + }, + { + "smiles": "C[N+](C)(C)CCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", + "cid": 46735, + "name": "Compound_46735", + "mw": 418.22 + }, + { + "smiles": "C[NH+]1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2O)OC.C(=O)(C(=O)[O-])O", + "cid": 46737, + "name": "Compound_46737", + "mw": 421.88 + }, + { + "smiles": "CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)C=CC(=C2O)OC", + "cid": 46738, + "name": "Compound_46738", + "mw": 331.84 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC.[Cl-]", + "cid": 46739, + "name": "Compound_46739", + "mw": 368.3 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC", + "cid": 46740, + "name": "Compound_46740", + "mw": 331.84 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])Cl)Cl.[Na+]", + "cid": 46741, + "name": "Compound_46741", + "mw": 229.98 + }, + { + "smiles": "CCCC[Hg]", + "cid": 46743, + "name": "Compound_46743", + "mw": 257.71 + }, + { + "smiles": "CC(=O)O.C1=C(SC(=C1)[Hg])[Hg].O", + "cid": 46746, + "name": "Compound_46746", + "mw": 561.37 + }, + { + "smiles": "C1=C(SC(=C1)[Hg])[Hg]", + "cid": 46747, + "name": "Compound_46747", + "mw": 483.31 + }, + { + "smiles": "CCCCO[C@H]1C[C@@H]1[N+](C)(C)C.[I-]", + "cid": 46748, + "name": "Compound_46748", + "mw": 299.2 + }, + { + "smiles": "CCCC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-]", + "cid": 46750, + "name": "Compound_46750", + "mw": 500.25 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 46752, + "name": "Compound_46752", + "mw": 552.62 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)Cl.[Br-]", + "cid": 46754, + "name": "Compound_46754", + "mw": 370.67 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC(=CC=C2)Cl.[Br-]", + "cid": 46756, + "name": "Compound_46756", + "mw": 370.67 + }, + { + "smiles": "C[N+](CCCl)(CC1=CC=CC=C1)CC2=CC=CC=C2.COS(=O)(=O)[O-]", + "cid": 46758, + "name": "Compound_46758", + "mw": 385.91 + }, + { + "smiles": "CC[NH+](CC[N+](C)(CCO)CCO)CCCl.[Cl-].[Cl-]", + "cid": 46760, + "name": "Compound_46760", + "mw": 325.71 + }, + { + "smiles": "CC(C)[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 46762, + "name": "Compound_46762", + "mw": 377.91 + }, + { + "smiles": "CC[N+](C)(CC)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 46764, + "name": "Compound_46764", + "mw": 391.94 + }, + { + "smiles": "CC[N+](C)(C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Cl-]", + "cid": 46766, + "name": "Compound_46766", + "mw": 377.91 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC=CC(=C1)C(=O)OC2=CC=CC=C2.[Br-]", + "cid": 46768, + "name": "Compound_46768", + "mw": 364.28 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC=C1OC(=O)C2=CC=CC=C2.[Br-]", + "cid": 46770, + "name": "Compound_46770", + "mw": 336.23 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2.[Br-]", + "cid": 46772, + "name": "Compound_46772", + "mw": 336.23 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1OC(=O)C2=CC=CC=C2.[Br-]", + "cid": 46774, + "name": "Compound_46774", + "mw": 350.26 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=CC=C2.[Br-]", + "cid": 46776, + "name": "Compound_46776", + "mw": 336.23 + }, + { + "smiles": "CC[N+](CC)(CCOC1=CC=C(C=C1)C=CC2=CC=CC=C2)CC3=CC=CC=C3.[Br-]", + "cid": 46778, + "name": "Compound_46778", + "mw": 466.46 + }, + { + "smiles": "C[N+](C)(CC1=CC=CC=C1)C2=CC(=CC=C2)O.[Br-]", + "cid": 46780, + "name": "Compound_46780", + "mw": 308.22 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.C(#N)[S-]", + "cid": 46782, + "name": "Compound_46782", + "mw": 470.72 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2.[I-]", + "cid": 46783, + "name": "Compound_46783", + "mw": 453.36 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2.[I-]", + "cid": 46785, + "name": "Compound_46785", + "mw": 467.39 + }, + { + "smiles": "CC[N+](C)(CC)CCOC1=CC=CC=C1C2=CC=CC=C2.[I-]", + "cid": 46787, + "name": "Compound_46787", + "mw": 411.33 + }, + { + "smiles": "C[N+](C)(CCO)CNC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 46789, + "name": "Compound_46789", + "mw": 604.38 + }, + { + "smiles": "CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC.[I-].[I-]", + "cid": 46791, + "name": "Compound_46791", + "mw": 692.46 + }, + { + "smiles": "CC(CC(=O)C1=CNC2=C1C=C(C=C2)C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 46793, + "name": "Compound_46793", + "mw": 314.82 + }, + { + "smiles": "CC(CC(=O)C1=CNC2=C1C=C(C=C2)C3=CC=CC=C3)N", + "cid": 46794, + "name": "Compound_46794", + "mw": 278.36 + }, + { + "smiles": "CC1=CC(=C(C(=C1)[N+](C)(C)C)OC(=O)C)C.[Br-]", + "cid": 46795, + "name": "Compound_46795", + "mw": 302.21 + }, + { + "smiles": "C[N+](C)(C)COC(=O)CCCCC(=O)OC[N+](C)(C)C.[I-].[I-]", + "cid": 46797, + "name": "Compound_46797", + "mw": 544.21 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)N.[Br-]", + "cid": 46799, + "name": "Compound_46799", + "mw": 351.24 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC(=C1)N.[I-]", + "cid": 46801, + "name": "Compound_46801", + "mw": 278.14 + }, + { + "smiles": "C[N+](C)(C)CCCCN1CC2CCCC(C2)C1.[I-]", + "cid": 46802, + "name": "Compound_46802", + "mw": 366.33 + }, + { + "smiles": "C[N+](C)(C)CCN1CC2CCCC(C2)C1.[I-]", + "cid": 46804, + "name": "Compound_46804", + "mw": 338.28 + }, + { + "smiles": "C[N+](C)(C)CCCN1CC2CCCC(C2)C1.[I-]", + "cid": 46806, + "name": "Compound_46806", + "mw": 352.3 + }, + { + "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Br.[Cl-]", + "cid": 46808, + "name": "Compound_46808", + "mw": 386.72 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Br", + "cid": 46809, + "name": "Compound_46809", + "mw": 350.26 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)[NH+]3C.[Cl-]", + "cid": 46810, + "name": "Compound_46810", + "mw": 363.93 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)N3C", + "cid": 46811, + "name": "Compound_46811", + "mw": 327.47 + }, + { + "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3Cl.[Cl-]", + "cid": 46812, + "name": "Compound_46812", + "mw": 342.27 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3Cl", + "cid": 46813, + "name": "Compound_46813", + "mw": 305.8 + }, + { + "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=CC(=CC=C3)Cl.[Cl-]", + "cid": 46814, + "name": "Compound_46814", + "mw": 342.27 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC(=CC=C3)Cl", + "cid": 46815, + "name": "Compound_46815", + "mw": 305.8 + }, + { + "smiles": "C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)C3=C(C=CC=C3Cl)Cl.[Cl-]", + "cid": 46816, + "name": "Compound_46816", + "mw": 376.71 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=C(C=CC=C3Cl)Cl", + "cid": 46817, + "name": "Compound_46817", + "mw": 340.25 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(=C)C1=CC=CC=C1.[Cl-]", + "cid": 46818, + "name": "Compound_46818", + "mw": 283.8 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(=C)C1=CC=CC=C1", + "cid": 46819, + "name": "Compound_46819", + "mw": 247.34 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)OC", + "cid": 46820, + "name": "Compound_46820", + "mw": 301.39 + }, + { + "smiles": "C[NH+]1CCC(CC1)OC(=O)C(=C)C2=CC=CC=C2.[Cl-]", + "cid": 46821, + "name": "Compound_46821", + "mw": 281.78 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(=C)C2=CC=CC=C2", + "cid": 46822, + "name": "Compound_46822", + "mw": 245.32 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F.O", + "cid": 46823, + "name": "Compound_46823", + "mw": 1375.44 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F", + "cid": 46824, + "name": "Compound_46824", + "mw": 339.36 + }, + { + "smiles": "C1CC2CC[N+](C1)(CC2)CC3=CC=CC=C3Cl.[Cl-]", + "cid": 46825, + "name": "Compound_46825", + "mw": 286.25 + }, + { + "smiles": "C1CCC(CC1)C[N+]23CCCC(CC2)CC3.[Cl-]", + "cid": 46827, + "name": "Compound_46827", + "mw": 257.85 + }, + { + "smiles": "CCC1C2CCC(C2)CN1C", + "cid": 46829, + "name": "Compound_46829", + "mw": 153.27 + }, + { + "smiles": "CC1C(C2CCC(C2)N1C)(C)C", + "cid": 46830, + "name": "Compound_46830", + "mw": 167.3 + }, + { + "smiles": "CC1C2CCC(C2)C(N1C)C", + "cid": 46831, + "name": "Compound_46831", + "mw": 153.27 + }, + { + "smiles": "CC1C2CCC(C2)C(N1)(C)C", + "cid": 46832, + "name": "Compound_46832", + "mw": 153.27 + }, + { + "smiles": "CC1C(C2CCC(C2)N1)(C)C", + "cid": 46833, + "name": "Compound_46833", + "mw": 153.27 + }, + { + "smiles": "CN(C)C(=O)OC1=CC(=CC=C1)[As+](C)(C)C.[I-]", + "cid": 46834, + "name": "Compound_46834", + "mw": 411.12 + }, + { + "smiles": "C=CCCC[As](Cl)Cl", + "cid": 46836, + "name": "Compound_46836", + "mw": 214.95 + }, + { + "smiles": "C1=CC(=CC(=C1)[As](Cl)Cl)C(F)(F)F", + "cid": 46837, + "name": "Compound_46837", + "mw": 290.93 + }, + { + "smiles": "CCCO[As](CC)OCCC", + "cid": 46838, + "name": "Compound_46838", + "mw": 222.16 + }, + { + "smiles": "C1=CC(=C(C=C1[As]=O)N)OCCO", + "cid": 46839, + "name": "Compound_46839", + "mw": 243.09 + }, + { + "smiles": "C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)O[N+](=O)[O-]", + "cid": 46840, + "name": "Compound_46840", + "mw": 307.14 + }, + { + "smiles": "C1=COC(=C1)[As](C2=CC=CO2)C3=CC=CO3", + "cid": 46841, + "name": "Compound_46841", + "mw": 276.12 + }, + { + "smiles": "CCCCCCCC[As](CCCCCCCC)CCCCCCCC", + "cid": 46842, + "name": "Compound_46842", + "mw": 414.59 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)[As](C2CC(CC(C2)(C)C)C)C3CC(CC(C3)(C)C)C", + "cid": 46843, + "name": "Compound_46843", + "mw": 450.63 + }, + { + "smiles": "CC[As+](C)(CC)C1=CC=CC(=C1)O.[I-]", + "cid": 46844, + "name": "Compound_46844", + "mw": 368.09 + }, + { + "smiles": "CC[As+](C)(CC)C1=CC=CC(=C1)OC(=O)NC.[I-]", + "cid": 46846, + "name": "Compound_46846", + "mw": 425.14 + }, + { + "smiles": "CNC(=O)OC1=CC=CC=C1[As+](C)(C)C.[I-]", + "cid": 46848, + "name": "Compound_46848", + "mw": 397.09 + }, + { + "smiles": "C[As+](C)(C)CI.[I-]", + "cid": 46850, + "name": "Compound_46850", + "mw": 387.86 + }, + { + "smiles": "C1=CC(=CC=C1N)[As+](C2=CC=C(C=C2)N)(C3=CC=C(C=C3)N)C4=CC=C(C=C4)N.[Cl-]", + "cid": 46852, + "name": "Compound_46852", + "mw": 478.86 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC(CC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N", + "cid": 46855, + "name": "Compound_46855", + "mw": 426.39 + }, + { + "smiles": "CCCC[As](CC)Cl", + "cid": 46856, + "name": "Compound_46856", + "mw": 196.55 + }, + { + "smiles": "CCCC[As](CC)C#N", + "cid": 46857, + "name": "Compound_46857", + "mw": 187.12 + }, + { + "smiles": "C1=CC=C(C=C1)[As](C=CCl)Cl", + "cid": 46858, + "name": "Compound_46858", + "mw": 248.97 + }, + { + "smiles": "C1=COC(=C1)[As](C2=CC=CO2)Cl", + "cid": 46859, + "name": "Compound_46859", + "mw": 244.51 + }, + { + "smiles": "C[As](C)SCCCl", + "cid": 46860, + "name": "Compound_46860", + "mw": 200.57 + }, + { + "smiles": "CS[As](C=CCl)SC", + "cid": 46861, + "name": "Compound_46861", + "mw": 230.62 + }, + { + "smiles": "CO[As](C=CCl)OC", + "cid": 46862, + "name": "Compound_46862", + "mw": 198.48 + }, + { + "smiles": "C1=COC(=C1)[As](C#N)C2=CC=CO2", + "cid": 46863, + "name": "Compound_46863", + "mw": 235.07 + }, + { + "smiles": "CCCC(=C[As](Cl)Cl)Cl", + "cid": 46864, + "name": "Compound_46864", + "mw": 249.4 + }, + { + "smiles": "CCOC1=C(C=C(C=C1[N+](=O)[O-])[As](Cl)Cl)[N+](=O)[O-]", + "cid": 46865, + "name": "Compound_46865", + "mw": 356.98 + }, + { + "smiles": "CCOCC[As](Cl)Cl", + "cid": 46866, + "name": "Compound_46866", + "mw": 218.94 + }, + { + "smiles": "CCCCCCC[As](Cl)Cl", + "cid": 46867, + "name": "Compound_46867", + "mw": 245.03 + }, + { + "smiles": "CCCCCC[As](Cl)Cl", + "cid": 46868, + "name": "Compound_46868", + "mw": 231.0 + }, + { + "smiles": "CC(C)CC[As](Cl)Cl", + "cid": 46869, + "name": "Compound_46869", + "mw": 216.97 + }, + { + "smiles": "COCC[As](Cl)Cl", + "cid": 46870, + "name": "Compound_46870", + "mw": 204.92 + }, + { + "smiles": "CCC(C)C[As](Cl)Cl", + "cid": 46871, + "name": "Compound_46871", + "mw": 216.97 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[Hg])N.O", + "cid": 46872, + "name": "Compound_46872", + "mw": 355.72 + }, + { + "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)[NH3+].[Cl-]", + "cid": 46873, + "name": "Compound_46873", + "mw": 303.62 + }, + { + "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NS(=O)(=O)CCN", + "cid": 46874, + "name": "Compound_46874", + "mw": 279.34 + }, + { + "smiles": "C(C(CNC(=O)CCl)O)NC(=O)CCl", + "cid": 46875, + "name": "Compound_46875", + "mw": 243.09 + }, + { + "smiles": "C(C(CNC(=O)CI)O)NC(=O)CI", + "cid": 46876, + "name": "Compound_46876", + "mw": 425.99 + }, + { + "smiles": "CC(=O)NC1=CC=CC2=C1[NH+](C3=CC=CC=C23)C.[Cl-]", + "cid": 46877, + "name": "Compound_46877", + "mw": 274.75 + }, + { + "smiles": "CC(=O)NC1=CC=CC2=C1N(C3=CC=CC=C23)C", + "cid": 46878, + "name": "Compound_46878", + "mw": 238.29 + }, + { + "smiles": "CC[N+](C)(CC)CCOC1=CC=C(C=C1)OCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 46879, + "name": "Compound_46879", + "mw": 592.34 + }, + { + "smiles": "C[N+](C)(C)CCOC1=CC=C(C=C1)OCC[N+](C)(C)C.[I-].[I-]", + "cid": 46881, + "name": "Compound_46881", + "mw": 536.24 + }, + { + "smiles": "CC[N+](CC)(CC)CCC1=CC=CC=C1.[I-]", + "cid": 46883, + "name": "Compound_46883", + "mw": 333.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1F)S(=O)(=O)[O-]", + "cid": 46885, + "name": "Compound_46885", + "mw": 487.77 + }, + { + "smiles": "C1=CC(=CC=C1F)S(=O)(=O)O", + "cid": 46886, + "name": "Compound_46886", + "mw": 176.17 + }, + { + "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 46887, + "name": "Compound_46887", + "mw": 590.35 + }, + { + "smiles": "CC[N+](C)(C)CC(C)OC(C)C[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46889, + "name": "Compound_46889", + "mw": 406.25 + }, + { + "smiles": "CC(C[N+](C)(C)C)OC(C)C[N+](C)(C)C.[I-].[I-]", + "cid": 46891, + "name": "Compound_46891", + "mw": 472.19 + }, + { + "smiles": "CC[N+](C)(CC)CCCOCCC[N+](C)(CC)CC.[I-].[I-]", + "cid": 46893, + "name": "Compound_46893", + "mw": 528.3 + }, + { + "smiles": "CC[N+](C)(C)CCCOCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46895, + "name": "Compound_46895", + "mw": 406.25 + }, + { + "smiles": "CC[N+](CC)(CC)CCCOCCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 46897, + "name": "Compound_46897", + "mw": 462.36 + }, + { + "smiles": "C[N+](C)(C)CCCOCCC[N+](C)(C)C.[I-].[I-]", + "cid": 46899, + "name": "Compound_46899", + "mw": 472.19 + }, + { + "smiles": "C[N+](C)(CCOCC[N+](C)(C)CC=C)CC=C.[Br-].[Br-]", + "cid": 46901, + "name": "Compound_46901", + "mw": 402.21 + }, + { + "smiles": "CCCC[N+](C)(C)CCOCC[N+](C)(C)CCCC.[Br-].[Br-]", + "cid": 46903, + "name": "Compound_46903", + "mw": 434.3 + }, + { + "smiles": "CCOC(=O)CC[N+](C)(C)CCOCC[N+](C)(C)CCC(=O)OCC.[Cl-].[Cl-]", + "cid": 46905, + "name": "Compound_46905", + "mw": 433.42 + }, + { + "smiles": "CC[N+](C)(C)CCOCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 46907, + "name": "Compound_46907", + "mw": 378.19 + }, + { + "smiles": "CCCCCCCC[N+](C)(C)CCOCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]", + "cid": 46909, + "name": "Compound_46909", + "mw": 546.52 + }, + { + "smiles": "CCC[N+](C)(C)CCOCC[N+](C)(C)CCC.[Br-].[Br-]", + "cid": 46911, + "name": "Compound_46911", + "mw": 406.25 + }, + { + "smiles": "CC[N+](CC)(CC)CCOCC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 46913, + "name": "Compound_46913", + "mw": 434.3 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)CC2=CC=CC=C2.[Br-]", + "cid": 46915, + "name": "Compound_46915", + "mw": 350.26 + }, + { + "smiles": "CC[N+](CC)(CC)C(C#N)C1=CC=CC=C1.[Br-]", + "cid": 46917, + "name": "Compound_46917", + "mw": 297.24 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)OC(=O)NC)C.[I-]", + "cid": 46919, + "name": "Compound_46919", + "mw": 364.23 + }, + { + "smiles": "CC1=CC(=C(C(=C1C[N+](C)(C)CC2=CC=CC=C2)OC)C[N+](C)(C)CC3=CC=CC=C3)C.[Cl-].[Cl-]", + "cid": 46921, + "name": "Compound_46921", + "mw": 503.56 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=C(C=C2)OC.[I-]", + "cid": 46923, + "name": "Compound_46923", + "mw": 428.27 + }, + { + "smiles": "CN(CCC[N+](C)(C)C)CCC[N+](C)(C)C.[Br-].[Br-]", + "cid": 46925, + "name": "Compound_46925", + "mw": 391.24 + }, + { + "smiles": "CNC(=O)COC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 46927, 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"CC1=C(C=C(C=C1)[N+](C)(C)CC2=CC=CC=C2)OC(=O)NC.[Cl-]", + "cid": 46943, + "name": "Compound_46943", + "mw": 334.85 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=C(C=C1)C)OC(=O)N(C)C.[I-]", + "cid": 46945, + "name": "Compound_46945", + "mw": 392.28 + }, + { + "smiles": "CC[N+](C)(CC)C1=C(C=C(C=C1)OC(=O)N(C)C)C.[I-]", + "cid": 46947, + "name": "Compound_46947", + "mw": 392.28 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC(=C(C=C1)C)OC(=O)NC.[I-]", + "cid": 46949, + "name": "Compound_46949", + "mw": 378.25 + }, + { + "smiles": "CC[N+](C)(CC)C1=C(C=C(C=C1)OC(=O)NC)C.[I-]", + "cid": 46951, + "name": "Compound_46951", + "mw": 378.25 + }, + { + "smiles": "CCOC(=O)C[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[Cl-]", + "cid": 46953, + "name": "Compound_46953", + "mw": 330.81 + }, + { + "smiles": "CC[N+](C)(C)C1=CC(=C(C=C1)C)OC(=O)NC.[Cl-]", + "cid": 46955, + "name": "Compound_46955", + "mw": 272.78 + }, + { + "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)N(C)C)C.[I-]", + "cid": 46956, + "name": "Compound_46956", + "mw": 378.25 + }, + { + "smiles": "CC[N+](C)(C)C1=C(C=C(C=C1)OC(=O)NC)C.[I-]", + "cid": 46958, + "name": "Compound_46958", + "mw": 364.23 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CCO)OC(=O)NC.[I-]", + "cid": 46960, + "name": "Compound_46960", + "mw": 380.23 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.OS(=O)(=O)[O-]", + "cid": 46962, + "name": "Compound_46962", + "mw": 320.37 + }, + { + "smiles": "CNC(=O)OCC1=CC=C(C=C1)[N+](C)(C)C.[Cl-]", + "cid": 46963, + "name": "Compound_46963", + "mw": 258.75 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[Cl-]", + "cid": 46965, + "name": "Compound_46965", + "mw": 258.75 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)CO.[I-]", + "cid": 46966, + "name": "Compound_46966", + "mw": 293.15 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N.[I-]", + "cid": 46968, + "name": "Compound_46968", + "mw": 336.17 + }, + { + "smiles": "CC1=C(C(=CC=C1)[N+](C)(C)C)OC(=O)N(C)C.[I-]", + "cid": 46970, + "name": "Compound_46970", + 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"Compound_46996", + "mw": 432.52 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)NC4=CC=CC=C4[Se]3", + "cid": 46997, + "name": "Compound_46997", + "mw": 296.23 + }, + { + "smiles": "CC1CCCCN1CC(C)OC(=O)C2=CC=CC=C2", + "cid": 46998, + "name": "Compound_46998", + "mw": 261.37 + }, + { + "smiles": "CC1CCN(CC1)C(C)CCOC(=O)C2=CC=CC=C2", + "cid": 46999, + "name": "Compound_46999", + "mw": 275.39 + }, + { + "smiles": "CC1CCCCN1CCCCOC(=O)C2=CC=CC=C2", + "cid": 47000, + "name": "Compound_47000", + "mw": 275.39 + }, + { + "smiles": "CC1CCCCN1CCOCCOC(=O)C2=CC=CC=C2", + "cid": 47001, + "name": "Compound_47001", + "mw": 291.39 + }, + { + "smiles": "CC1CCCCN1CCCCCCOC(=O)C2=CC=CC=C2", + "cid": 47002, + "name": "Compound_47002", + "mw": 303.45 + }, + { + "smiles": "CC1CCCCN1CCCCCOC(=O)C2=CC=CC=C2", + "cid": 47003, + "name": "Compound_47003", + "mw": 289.42 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 47005, + "name": "Compound_47005", + "mw": 347.5 + }, + { + "smiles": "CCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 47006, + "name": "Compound_47006", + "mw": 317.47 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCCC3=CC=CC=C3", + "cid": 47007, + "name": "Compound_47007", + "mw": 381.52 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3", + "cid": 47008, + "name": "Compound_47008", + "mw": 353.46 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 47009, + "name": "Compound_47009", + "mw": 337.46 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)O", + "cid": 47011, + "name": "Compound_47011", + "mw": 333.34 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 47012, + "name": "Compound_47012", + "mw": 319.45 + }, + { + "smiles": "CCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 47013, + "name": "Compound_47013", + "mw": 348.42 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 47015, + "name": "Compound_47015", + "mw": 320.37 + }, + { + "smiles": "CN(C1=CC=CC=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 47016, + "name": "Compound_47016", + "mw": 396.47 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N2CCCCC2.COS(=O)(=O)[O-]", + "cid": 47018, + "name": "Compound_47018", + "mw": 374.46 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.COS(=O)(=O)[O-]", + "cid": 47020, + "name": "Compound_47020", + "mw": 382.44 + }, + { + "smiles": "CCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 47022, + "name": "Compound_47022", + "mw": 392.28 + }, + { + "smiles": "CCCC1=C(C=CC(=C1)[N+](C)(C)C)OC(=O)NC.[I-]", + "cid": 47024, + "name": "Compound_47024", + "mw": 378.25 + }, + { + "smiles": "CCOC(C)C[N+](C)(C)C.[Cl-]", + "cid": 47026, + "name": "Compound_47026", + "mw": 181.71 + }, + { + "smiles": "C[N+](C)(C)CCCOC(=O)N.[I-]", + "cid": 47028, + "name": "Compound_47028", + "mw": 288.13 + }, + { + "smiles": "CC[N+](C)(C)C1=C(C=CC(=C1OC(=O)NC)C)C(C)C.[I-]", + "cid": 47030, + "name": "Compound_47030", + "mw": 406.31 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N(C)C.[I-]", + "cid": 47032, + "name": "Compound_47032", + "mw": 406.31 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N2CCOCC2.[I-]", + "cid": 47034, + "name": "Compound_47034", + "mw": 448.35 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N2CCCCC2.[I-]", + "cid": 47036, + "name": "Compound_47036", + "mw": 446.37 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CC(=O)C)OC(=O)NC.[Cl-]", + "cid": 47038, + "name": "Compound_47038", + "mw": 300.79 + }, + { + "smiles": "CC1=C(C=C(C=C1)[N+](C)(C)CC=C)OC(=O)NC.[Cl-]", + "cid": 47040, + "name": "Compound_47040", + "mw": 284.79 + }, + { + "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)[N+](C)(C)CC=C.[I-]", + "cid": 47042, + "name": "Compound_47042", + "mw": 376.24 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC(=C1)O)[N+](C)(C)C.[Cl-].[Cl-]", + "cid": 47044, + "name": "Compound_47044", + "mw": 281.23 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)[N+](C)(C)C.[I-].[I-]", + "cid": 47046, + "name": "Compound_47046", + "mw": 521.18 + }, + { + "smiles": "CCC(C1=CC=CC=C1OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 47048, + "name": "Compound_47048", + "mw": 378.25 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)OC(=O)NC)[N+](C)(C)C.[I-]", + "cid": 47050, + "name": "Compound_47050", + "mw": 378.25 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)CCC[N+](C)(C)C.[I-]", + "cid": 47052, + "name": "Compound_47052", + "mw": 378.25 + }, + { + "smiles": "CC[N+](CC)(CC)C1=CC(=CC=C1)OC(=O)NC.[Br-]", + "cid": 47054, + "name": "Compound_47054", + "mw": 331.25 + }, + { + "smiles": "C[N+](C)(C)C1=CC=CC=C1O.[Br-]", + "cid": 47056, + "name": "Compound_47056", + "mw": 232.12 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)O.[Br-]", + "cid": 47057, + "name": "Compound_47057", + "mw": 232.12 + }, + { + "smiles": "CNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Cl-]", + "cid": 47058, + "name": "Compound_47058", + "mw": 244.72 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.[I-]", + "cid": 47059, + "name": "Compound_47059", + "mw": 412.27 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N.[I-]", + "cid": 47061, + "name": "Compound_47061", + "mw": 322.15 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N(CC=C)CC=C.[I-]", + "cid": 47063, + "name": "Compound_47063", + "mw": 402.28 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N2CCCCC2.[I-]", + "cid": 47065, + "name": "Compound_47065", + "mw": 390.26 + }, + { + "smiles": "CC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 47066, + "name": "Compound_47066", + "mw": 305.35 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC=C.COS(=O)(=O)[O-]", + "cid": 47067, + "name": "Compound_47067", + "mw": 346.41 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NCC2=CC=CC=C2.COS(=O)(=O)[O-]", + "cid": 47069, + "name": "Compound_47069", + "mw": 396.47 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OC(=O)N.COS(=O)(=O)[O-]", + "cid": 47070, + "name": "Compound_47070", + "mw": 306.34 + }, + { + "smiles": "CCNC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]", + "cid": 47071, + "name": "Compound_47071", + "mw": 334.39 + }, + { + "smiles": "CC(=O)N(CCCl)N=O", + "cid": 47073, + "name": "Compound_47073", + "mw": 150.56 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 47074, + "name": "Compound_47074", + "mw": 346.9 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CC[NH+](C)C.[Cl-]", + "cid": 47075, + "name": "Compound_47075", + "mw": 376.93 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C", + "cid": 47076, + "name": "Compound_47076", + "mw": 340.47 + }, + { + "smiles": "C(C(=O)N)SSCC(=O)N", + "cid": 47077, + "name": "Compound_47077", + "mw": 180.25 + }, + { + "smiles": "CCN1C(=NN=C1NC(=O)C)C2=CC=C(O2)[N+](=O)[O-]", + "cid": 47078, + "name": "Compound_47078", + "mw": 265.23 + }, + { + "smiles": "C=CCSC(=S)SC(Cl)(Cl)Cl", + "cid": 47079, + "name": "Compound_47079", + "mw": 267.65 + }, + { + "smiles": "CC(C)OCC(COC(C)C)OC(=O)OC(COC(C)C)COC(C)C", + "cid": 47080, + "name": "Compound_47080", + "mw": 378.51 + }, + { + "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)[NH+](C)C.[Cl-].[Cl-]", + "cid": 47081, + "name": "Compound_47081", + "mw": 373.28 + }, + { + "smiles": "CN(C)C1=CC(=CC=C1)OC(=O)OC2=CC=CC(=C2)N(C)C", + "cid": 47082, + "name": "Compound_47082", + "mw": 300.36 + }, + { + "smiles": "CC(=C)COC(=O)OCC(=C)C", + "cid": 47083, + "name": "Compound_47083", + "mw": 170.21 + }, + { + "smiles": "CCSC(=S)OCCF", + "cid": 47084, + "name": "Compound_47084", + "mw": 168.26 + }, + { + "smiles": "CCOC(=O)OC1=CC=CC(=C1)[NH+](C)C.[Cl-]", + "cid": 47085, + "name": "Compound_47085", + "mw": 245.71 + }, + { + "smiles": "CCOC(=O)OC1=CC=CC(=C1)N(C)C", + "cid": 47086, + "name": "Compound_47086", + "mw": 209.24 + }, + { + "smiles": "CN(CC1=CC=CC=C1)C(=S)SCC(=O)OC", + "cid": 47087, + "name": "Compound_47087", + "mw": 269.39 + }, + { + "smiles": "CN1C2=C(CCCC2)C3=C1C=CC(=C3)[NH3+].[Cl-]", + "cid": 47088, + "name": "Compound_47088", + "mw": 236.75 + }, + { + "smiles": "CN1C2=C(CCCC2)C3=C1C=CC(=C3)N", + "cid": 47089, + "name": "Compound_47089", + "mw": 200.28 + }, + { + "smiles": "CCC[NH+]1C2=C(C=C(C=C2)N)C3=CC=CC=C31.[Cl-]", + "cid": 47090, + "name": "Compound_47090", + "mw": 260.77 + }, + { + "smiles": "CCCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31", + "cid": 47091, + "name": "Compound_47091", + "mw": 224.31 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C(=CC=C3)[NH3+].[Cl-]", + "cid": 47092, + "name": "Compound_47092", + "mw": 222.72 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C(=CC=C3)N", + "cid": 47093, + "name": "Compound_47093", + "mw": 186.26 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C=C(C=C3)[NH3+].[Cl-]", + "cid": 47094, + "name": "Compound_47094", + "mw": 222.72 + }, + { + "smiles": "C1CCC2=C(C1)C3=C(N2)C=C(C=C3)N", + "cid": 47095, + "name": "Compound_47095", + "mw": 186.26 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N1C2=C(C=C(C=C2)N)C3=CC=CC=C31.[Cl-]", + "cid": 47096, + "name": "Compound_47096", + "mw": 361.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)N1C2=C(C=C(C=C2)N)C3=CC=CC=C31", + "cid": 47097, + "name": "Compound_47097", + "mw": 325.41 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 47098, + "name": "Compound_47098", + "mw": 502.52 + }, + { + "smiles": "CCN(CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 47099, + "name": "Compound_47099", + "mw": 310.4 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", + "cid": 47100, + "name": "Compound_47100", + "mw": 346.86 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", + "cid": 47101, + "name": "Compound_47101", + "mw": 360.89 + }, + { + "smiles": "CCN(CC)CCCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 47102, + "name": "Compound_47102", + "mw": 324.42 + }, + { + "smiles": "C[NH+](C)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31.[Cl-]", + "cid": 47103, + "name": "Compound_47103", + "mw": 318.8 + }, + { + "smiles": "CN(C)CCOC(=O)N1C2=CC=CC=C2C3=CC=CC=C31", + "cid": 47104, + "name": "Compound_47104", + "mw": 282.34 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)N2C3=CC=CC=C3C4=CC=CC=C42.[Cl-]", + "cid": 47105, + "name": "Compound_47105", + "mw": 358.87 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)N2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 47106, + "name": "Compound_47106", + "mw": 322.41 + }, + { + "smiles": "C1=CC2=C(C=C1[NH3+])C3=C(N2)C=CC(=C3)[NH3+].[Cl-].[Cl-]", + "cid": 47107, + "name": "Compound_47107", + "mw": 270.16 + }, + { + "smiles": "C1=CC2=C(C=C1N)C3=C(N2)C=CC(=C3)N", + "cid": 47108, + "name": "Compound_47108", + "mw": 197.24 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)N(C1=O)CCC)CC", + "cid": 47111, + "name": "Compound_47111", + "mw": 254.33 + }, + { + "smiles": "CCC=CCC1(C(=O)NC(=O)NC1=O)C(C)CC", + "cid": 47115, + "name": "Compound_47115", + "mw": 252.31 + }, + { + "smiles": "C[N+]1(CC2CCCC(C2)C1)CC[N+](C)(C)C.[I-].[I-]", + "cid": 47118, + "name": "Compound_47118", + "mw": 480.22 + }, + { + "smiles": "C[N+]1(CC2CCCC(C2)C1)CCC[N+](C)(C)C.[I-].[I-]", + "cid": 47120, + "name": "Compound_47120", + "mw": 494.24 + }, + { + "smiles": "C[N+]1(CCOCC1)CCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", + "cid": 47122, + "name": "Compound_47122", + "mw": 536.28 + }, + { + "smiles": "C[N+]1(CCCC1)CCCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", + "cid": 47124, + "name": "Compound_47124", + "mw": 534.31 + }, + { + "smiles": "C[N+]1(CCCC1)CC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", + "cid": 47126, + "name": "Compound_47126", + "mw": 506.25 + }, + { + "smiles": "C[N+]1(CCCC1)CCC[N+]2(CC3CCCC(C3)C2)C.[I-].[I-]", + "cid": 47128, + "name": "Compound_47128", + "mw": 520.28 + }, + { + "smiles": "C[N+]1(CC2CCCC(C2)C1)CCCC[N+](C)(C)C.[I-].[I-]", + "cid": 47130, + "name": "Compound_47130", + "mw": 508.27 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(COCC=C)OC(=O)N)C2=CC=CC=C2", + "cid": 47139, + "name": "Compound_47139", + "mw": 389.41 + }, + { + "smiles": "CCCCN1C(=O)C(C(=O)NC1=O)(CC)CC", + "cid": 47143, + "name": "Compound_47143", + "mw": 240.3 + }, + { + "smiles": "CCCCN1C(=O)C(C(=O)NC1=O)(CC)CCC(C)C", + "cid": 47145, + "name": "Compound_47145", + "mw": 282.38 + }, + { + "smiles": "C1CCC(=N)N=C(C1)N", + "cid": 47146, + "name": "Compound_47146", + "mw": 125.18 + }, + { + "smiles": "CCCN=C(C(C1=CC=CC=C1)OCC)N2CCCCCC2", + "cid": 47147, + "name": "Compound_47147", + "mw": 302.46 + }, + { + "smiles": "CCCN=C(C(C1=CC=CC=C1)OC)N2CCCCCC2", + "cid": 47148, + "name": "Compound_47148", + "mw": 288.44 + }, + { + "smiles": "CC(=CC=CN1CCCCCC1)C=[N+]2CCCCCC2.[Cl-]", + "cid": 47149, + "name": "Compound_47149", + "mw": 310.91 + }, + { + "smiles": "C1C[N+]1(CCCl)CCCl.[Cl-]", + "cid": 47151, + "name": "Compound_47151", + "mw": 204.53 + }, + { + "smiles": "C1C[N+]1(CCO)CCO.[Cl-]", + "cid": 47153, + "name": "Compound_47153", + "mw": 167.64 + }, + { + "smiles": "C1C[N+]1(CCO)CCCl.[Cl-]", + "cid": 47155, + "name": "Compound_47155", + "mw": 186.08 + }, + { + "smiles": "C1CN1C(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3", + "cid": 47157, + "name": "Compound_47157", + "mw": 266.3 + }, + { + "smiles": "C1CCCN(CCC1)C=CC=CC=[N+]2CCCCCCC2.[Cl-]", + "cid": 47158, + "name": "Compound_47158", + "mw": 324.94 + }, + { + "smiles": "C1=CC(=CN=C1)C(=NO)C(F)(F)F", + "cid": 47161, + "name": "Compound_47161", + "mw": 190.12 + }, + { + "smiles": "C1=CN=CC=C1C(=NO)C(F)(F)F.O", + "cid": 47162, + "name": "Compound_47162", + "mw": 208.14 + }, + { + "smiles": "C1=CN=CC=C1C(=NO)C(F)(F)F", + "cid": 47163, + "name": "Compound_47163", + "mw": 190.12 + }, + { + "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", + "cid": 47167, + "name": "Compound_47167", + "mw": 244.38 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O", + "cid": 47168, + "name": "Compound_47168", + "mw": 233.31 + }, + { + "smiles": "C1=CC=NC(=C1)C(=NO)C(F)(F)F.O", + "cid": 47169, + "name": "Compound_47169", + "mw": 208.14 + }, + { + "smiles": "C1=CC=NC(=C1)C(=NO)C(F)(F)F", + "cid": 47170, + "name": "Compound_47170", + "mw": 190.12 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C1C(=CC(=C2OC)Cl)Cl.[Br-]", + "cid": 47171, + "name": "Compound_47171", + "mw": 355.1 + }, + { + "smiles": "CN(C)C1CCCC2=C1C(=CC(=C2OC)Cl)Cl", + "cid": 47172, + "name": "Compound_47172", + "mw": 274.19 + }, + { + "smiles": "C[NH+](CCC1=CC=CC=C1)C2CCCC3=C(C=CC(=C23)Cl)OC.[Br-]", + "cid": 47173, + "name": "Compound_47173", + "mw": 410.78 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)C2CCCC3=C(C=CC(=C23)Cl)OC", + "cid": 47174, + "name": "Compound_47174", + "mw": 329.87 + }, + { + "smiles": "CC=C(C)CC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 47176, + "name": "Compound_47176", + "mw": 238.29 + }, + { + "smiles": "CC(C)N(CCCN1CC(CCC2=CC=CC=C21)C3=CC=C(C=C3)Cl)C(C)C", + "cid": 47177, + "name": "Compound_47177", + "mw": 399.02 + }, + { + "smiles": "CC(C)N(CCCN1C2=CC=CC=C2CCC(C1=O)C3=CC=C(C=C3)Cl)C(C)C", + "cid": 47178, + "name": "Compound_47178", + "mw": 413.01 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[Hg]", + "cid": 47180, + "name": "Compound_47180", + "mw": 379.75 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCC2=CC=CC=C2.[Cl-]", + "cid": 47181, + "name": "Compound_47181", + "mw": 348.87 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCC2=CC=CC=C2", + "cid": 47182, + "name": "Compound_47182", + "mw": 312.41 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCCC2=CC=CC=C2.[Cl-]", + "cid": 47183, + "name": "Compound_47183", + "mw": 362.9 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCCC2=CC=CC=C2", + "cid": 47184, + "name": "Compound_47184", + "mw": 326.44 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC=C1)OCCC2=CC=CC=C2.[Cl-]", + "cid": 47185, + "name": "Compound_47185", + "mw": 362.9 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=CC=C1)OCCC2=CC=CC=C2", + "cid": 47186, + "name": "Compound_47186", + "mw": 326.44 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCCC2=CC=CC=C2.[Cl-]", + "cid": 47187, + "name": "Compound_47187", + "mw": 362.9 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCCC2=CC=CC=C2", + "cid": 47188, + "name": "Compound_47188", + "mw": 326.44 + }, + { + "smiles": "CCCCCCN=C(C(C1=CC=CC=C1)OCC)N", + "cid": 47189, + "name": "Compound_47189", + "mw": 262.4 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=NCC(C)C)N", + "cid": 47190, + "name": "Compound_47190", + "mw": 234.34 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=NCCCOC)N", + "cid": 47191, + "name": "Compound_47191", + "mw": 250.34 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=NCCC2=CC=CC=C2)N", + "cid": 47192, + "name": "Compound_47192", + "mw": 282.39 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=N)N", + "cid": 47193, + "name": "Compound_47193", + "mw": 178.23 + }, + { + "smiles": "CCCN=C(C(C1=CC=CC=C1)OCC)N", + "cid": 47194, + "name": "Compound_47194", + "mw": 220.32 + }, + { + "smiles": "C(CCNC(=O)CI)CCNC(=O)CI", + "cid": 47195, + "name": "Compound_47195", + "mw": 438.05 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC(=[NH2+])N.[Cl-]", + "cid": 47197, + "name": "Compound_47197", + "mw": 200.67 + }, + { + "smiles": "CC1=CC(=CC=C1)OCC(=N)N", + "cid": 47198, + "name": "Compound_47198", + "mw": 164.21 + }, + { + "smiles": "CCOC(C1=CC=CC=C1)C(=NCC2=CC=CC=C2)N", + "cid": 47199, + "name": "Compound_47199", + "mw": 268.36 + }, + { + "smiles": "CCCCN=C(C(C1=CC=CC=C1)OCC)N", + "cid": 47200, + "name": "Compound_47200", + "mw": 234.34 + }, + { + "smiles": "CCCCNC(=NCCCC)C(C1=CC=C(C=C1)Cl)OCC", + "cid": 47201, + "name": "Compound_47201", + "mw": 324.9 + }, + { + "smiles": "CCCNC(=NCCC)C(C1=CC=C(C=C1)Cl)OCC", + "cid": 47202, + "name": "Compound_47202", + "mw": 296.84 + }, + { + "smiles": "CCCNC(=NCCC)C(C1=CC=CC=C1)OCC", + "cid": 47203, + "name": "Compound_47203", + "mw": 262.4 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 47204, + "name": "Compound_47204", + "mw": 362.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 47205, + "name": "Compound_47205", + "mw": 326.44 + }, + { + "smiles": "CN(C(=S)SC1=CC=CC=C1[N+](=O)[O-])SC", + "cid": 47206, + "name": "Compound_47206", + "mw": 274.39 + }, + { + "smiles": "CCC1(CCCCC1)OC(=O)N", + "cid": 47207, + "name": "Compound_47207", + "mw": 171.24 + }, + { + "smiles": "CCN(C(=O)OCC)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 47209, + "name": "Compound_47209", + "mw": 302.31 + }, + { + "smiles": "CCN(C(=O)OCC)S(=O)(=O)C1=CC=CC=C1C", + "cid": 47210, + "name": "Compound_47210", + "mw": 271.34 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(C)C)OC(=O)N", + "cid": 47211, + "name": "Compound_47211", + "mw": 267.32 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)[NH3+].[Cl-]", + "cid": 47212, + "name": "Compound_47212", + "mw": 202.64 + }, + { + "smiles": "CNC(=O)OC1=C(C=C(C=C1)[NH+](C)C)[NH+](C)C.[Cl-].[Cl-]", + "cid": 47213, + "name": "Compound_47213", + "mw": 310.23 + }, + { + "smiles": "CNC(=O)OC1=C(C=C(C=C1)N(C)C)N(C)C", + "cid": 47214, + "name": "Compound_47214", + "mw": 237.3 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)[NH+](C)C.[Cl-].[Cl-]", + "cid": 47215, + "name": "Compound_47215", + "mw": 310.23 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)N(C)C", + "cid": 47216, + "name": "Compound_47216", + "mw": 237.3 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)Cl.[Cl-]", + "cid": 47217, + "name": "Compound_47217", + "mw": 265.14 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)Cl", + "cid": 47218, + "name": "Compound_47218", + "mw": 228.68 + }, + { + "smiles": "CNC(=O)OC1=CC=C(C=C1)N(CC=C)CC=C", + "cid": 47219, + "name": "Compound_47219", + "mw": 246.31 + }, + { + "smiles": "CC[NH+](CC)CCN(C)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", + "cid": 47220, + "name": "Compound_47220", + "mw": 315.85 + }, + { + "smiles": "CCN(CC)CCN(C)C1=CC(=CC=C1)OC(=O)NC", + "cid": 47221, + "name": "Compound_47221", + "mw": 279.38 + }, + { + "smiles": "CC[NH+](CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[Cl-]", + "cid": 47222, + "name": "Compound_47222", + "mw": 315.85 + }, + { + "smiles": "CCN(CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC", + "cid": 47223, + "name": "Compound_47223", + "mw": 279.38 + }, + { + "smiles": "CC[NH+](CC)CCN(C)C1=CC=C(C=C1)OC(=O)NC.[Br-]", + "cid": 47224, + "name": "Compound_47224", + "mw": 360.3 + }, + { + "smiles": "CC[NH+](CC)C1=CC(=CC=C1)OC(=O)NC.[Cl-]", + "cid": 47225, + "name": "Compound_47225", + "mw": 258.75 + }, + { + "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 47226, + "name": "Compound_47226", + "mw": 286.8 + }, + { + "smiles": "CC(CCC1=CC(=CC=C1)OC(=O)NC)N(C)C", + "cid": 47227, + "name": "Compound_47227", + "mw": 250.34 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 47228, + "name": "Compound_47228", + "mw": 286.8 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)OC(=O)NC)N(C)C", + "cid": 47229, + "name": "Compound_47229", + "mw": 250.34 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)[NH+](C)C.[Cl-]", + "cid": 47230, + "name": "Compound_47230", + "mw": 286.8 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)NC)C(C)C)N(C)C", + "cid": 47231, + "name": "Compound_47231", + "mw": 250.34 + }, + { + "smiles": "CC(C)C1=C(C=C(C=C1)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 47232, + "name": "Compound_47232", + "mw": 272.78 + }, + { + "smiles": "CC(C)C1=C(C=C(C=C1)OC(=O)NC)N(C)C", + "cid": 47233, + "name": "Compound_47233", + "mw": 236.31 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)[NH+](C)C)C[NH+](C)C.[Cl-].[Cl-]", + "cid": 47234, + "name": "Compound_47234", + "mw": 324.25 + }, + { + "smiles": "CNC(=O)OC1=C(C=CC(=C1)N(C)C)CN(C)C", + "cid": 47235, + "name": "Compound_47235", + "mw": 251.33 + }, + { + "smiles": "C1=CSC(=C1)NN", + "cid": 47236, + "name": "Compound_47236", + "mw": 114.17 + }, + { + "smiles": "C1=CC=C2C=CC(=C2C=C1)C(=O)O", + "cid": 47237, + "name": "Compound_47237", + "mw": 172.18 + }, + { + "smiles": "CC(C)C(C(=O)OC(C)C(Cl)(Cl)Cl)Br", + "cid": 47238, + "name": "Compound_47238", + "mw": 326.44 + }, + { + "smiles": "CCCC[N+](CC)(CC)CCOCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 47241, + "name": "Compound_47241", + "mw": 434.3 + }, + { + "smiles": "CC[N+](C)(C)CC(C)OCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 47243, + "name": "Compound_47243", + "mw": 514.27 + }, + { + "smiles": "C1=CC2=C(C(=C1)CCl)C(=CC=C2)SCC(=O)O", + "cid": 47244, + "name": "Compound_47244", + "mw": 266.75 + }, + { + "smiles": "C[N+](C)(C)CCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]", + "cid": 47245, + "name": "Compound_47245", + "mw": 432.24 + }, + { + "smiles": "C[N+]1(CCOCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]", + "cid": 47247, + "name": "Compound_47247", + "mw": 432.2 + }, + { + "smiles": "C[NH+](C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Cl-].[Br-]", + "cid": 47249, + "name": "Compound_47249", + "mw": 331.69 + }, + { + "smiles": "C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C(=C1)Br.[Br-].[Br-]", + "cid": 47251, + "name": "Compound_47251", + "mw": 469.06 + }, + { + "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)C(=O)C[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 47253, + "name": "Compound_47253", + "mw": 498.26 + }, + { + "smiles": "CC1C2CCC(C2)C(N1C)(C)C", + "cid": 47255, + "name": "Compound_47255", + "mw": 167.3 + }, + { + "smiles": "CC1C2CCC(C2)CN1C", + "cid": 47256, + "name": "Compound_47256", + "mw": 139.24 + }, + { + "smiles": "CCCCC(C(C1=CC=CC=C1)O)[NH3+].[Cl-]", + "cid": 47257, + "name": "Compound_47257", + "mw": 229.75 + }, + { + "smiles": "CCCCC(C(C1=CC=CC=C1)O)N", + "cid": 47258, + "name": "Compound_47258", + "mw": 193.29 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)[NH+](C)C.[Cl-]", + "cid": 47259, + "name": "Compound_47259", + "mw": 345.91 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)N(C)C", + "cid": 47260, + "name": "Compound_47260", + "mw": 309.45 + }, + { + "smiles": "CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O", + "cid": 47263, + "name": "Compound_47263", + "mw": 361.57 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CN=C(C=C4)C(=O)O", + "cid": 47264, + "name": "Compound_47264", + "mw": 365.43 + }, + { + "smiles": "C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N.OS(=O)(=O)O", + "cid": 47265, + "name": "Compound_47265", + "mw": 549.6 + }, + { + "smiles": "CC1=C(C=C(C=C1)OC(=O)NC)[N+](C)(C)C.[Cl-]", + "cid": 47266, + "name": "Compound_47266", + "mw": 258.75 + }, + { + "smiles": "CCCCCCC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 47267, + "name": "Compound_47267", + "mw": 434.36 + }, + { + "smiles": "CC[N+](C)(C)C1=C(C=CC(=C1)OC(=O)NC)C.[I-]", + "cid": 47269, + "name": "Compound_47269", + "mw": 364.23 + }, + { + "smiles": "CCCCCC1=CC(=C(C=C1)OC(=O)N(C)C)[N+](C)(C)C.[I-]", + "cid": 47271, + "name": "Compound_47271", + "mw": 420.34 + }, + { + "smiles": "CC[N+](C)(CC)CCSC1=CC=CC=C1NC(=O)C.[I-]", + "cid": 47273, + "name": "Compound_47273", + "mw": 408.35 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)C)[N+](C)(C)C.[I-]", + "cid": 47276, + "name": "Compound_47276", + "mw": 452.38 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)CCC(=O)C2=CC=C(C=C2)Cl", + "cid": 47279, + "name": "Compound_47279", + "mw": 317.77 + }, + { + "smiles": "C1=CC=NC(=C1)C2=CC=CC=[N+]2CCBr.[Br-]", + "cid": 47282, + "name": "Compound_47282", + "mw": 344.05 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=CCC", + "cid": 47285, + "name": "Compound_47285", + "mw": 238.29 + }, + { + "smiles": "CCCC(CC1(C(=O)NC(=O)NC1=O)CC=C)O", + "cid": 47287, + "name": "Compound_47287", + "mw": 254.29 + }, + { + "smiles": "CC1=C2C(=CC3=C1C=CC4=CC=CC=C43)C=CC=C2C(=O)N", + "cid": 47288, + "name": "Compound_47288", + "mw": 285.35 + }, + { + "smiles": "CN(CCCC(=O)C1=CN=CC=C1)N=O", + "cid": 47289, + "name": "Compound_47289", + "mw": 207.23 + }, + { + "smiles": "C1C2=CC=CC=C2C([NH2+]C1=O)C3=CC=C(C=C3)N.[Cl-]", + "cid": 47291, + "name": "Compound_47291", + "mw": 274.75 + }, + { + "smiles": "C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N", + "cid": 47292, + "name": "Compound_47292", + "mw": 238.29 + }, + { + "smiles": "CC[C@H]1CC2([C@H](CCC2C3C1C4=C(CC3)C=C(C=C4)O)O)C", + "cid": 47293, + "name": "Compound_47293", + "mw": 300.44 + }, + { + "smiles": "CC(C)(N1CC1C#N)N2CC2C(=O)N", + "cid": 47294, + "name": "Compound_47294", + "mw": 194.24 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)N(C)CC(=O)O)N(C)C", + "cid": 47295, + "name": "Compound_47295", + "mw": 254.29 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)CNCCOC(=O)CCC(=O)O)N(C)C", + "cid": 47296, + "name": "Compound_47296", + "mw": 340.38 + }, + { + "smiles": "CN(C)C1=NC(=NC(=N1)SCC(C(=O)O)N)N(C)C", + "cid": 47297, + "name": "Compound_47297", + "mw": 286.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3Cl)Cl", + "cid": 47298, + "name": "Compound_47298", + "mw": 237.08 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC(=C(C=C3O2)Cl)Cl", + "cid": 47299, + "name": "Compound_47299", + "mw": 237.08 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 47300, + "name": "Compound_47300", + "mw": 305.98 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=NC=C4", + "cid": 47301, + "name": "Compound_47301", + "mw": 257.33 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)COC(=O)C4=CC=NC=C4", + "cid": 47302, + "name": "Compound_47302", + "mw": 271.36 + }, + { + "smiles": "C1C2CC3CC1CC(C2)(C3)CCOC(=O)C4=CC=NC=C4", + "cid": 47303, + "name": "Compound_47303", + "mw": 285.39 + }, + { + "smiles": "C1CCN(CC1)CCC(=O)N2CCC3=CC=CC=C32", + "cid": 47304, + "name": "Compound_47304", + "mw": 258.37 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)O", + "cid": 47305, + "name": "Compound_47305", + "mw": 252.32 + }, + { + "smiles": "CCOC(=O)CSC1=NN=C(S1)C2=CC=CC=C2", + "cid": 47306, + "name": "Compound_47306", + "mw": 280.37 + }, + { + "smiles": "CCOC(=O)CS(=O)(=O)C1=NN=C(S1)C2=CC=CC=C2", + "cid": 47307, + "name": "Compound_47307", + "mw": 312.37 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OCC#N", + "cid": 47308, + "name": "Compound_47308", + "mw": 374.42 + }, + { + "smiles": "C=COC(=O)CNC(=O)OCC1=CC=CC=C1", + "cid": 47309, + "name": "Compound_47309", + "mw": 235.24 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NCC(=O)OC(CBr)Br", + "cid": 47310, + "name": "Compound_47310", + "mw": 395.05 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC2=CC=CC=C2", + "cid": 47311, + "name": "Compound_47311", + "mw": 485.17 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC#N", + "cid": 47312, + "name": "Compound_47312", + "mw": 358.42 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OCC#N)NC(=O)C2=CC=CC=C2", + "cid": 47313, + "name": "Compound_47313", + "mw": 308.34 + }, + { + "smiles": "COCCN(C1=CC=CC=C1OC)C(=O)CCl", + "cid": 47314, + "name": "Compound_47314", + "mw": 257.72 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]", + "cid": 47316, + "name": "Compound_47316", + "mw": 492.15 + }, + { + "smiles": "C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O", + "cid": 47317, + "name": "Compound_47317", + "mw": 299.35 + }, + { + "smiles": "CC1=C(SSC1=S)C2=NC=CN=C2", + "cid": 47318, + "name": 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"C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 47325, + "name": "Compound_47325", + "mw": 322.24 + }, + { + "smiles": "CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", + "cid": 47326, + "name": "Compound_47326", + "mw": 349.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2[C@@H]([C@@H](C5=CC=C4)O)O", + "cid": 47327, + "name": "Compound_47327", + "mw": 286.33 + }, + { + "smiles": "C=COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", + "cid": 47328, + "name": "Compound_47328", + "mw": 325.36 + }, + { + "smiles": "C=COC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2", + "cid": 47329, + "name": "Compound_47329", + "mw": 325.36 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2", + "cid": 47330, + "name": "Compound_47330", + "mw": 338.36 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)OC(CCl)Cl)NC(=O)OCC2=CC=CC=C2", + "cid": 47331, + "name": "Compound_47331", + "mw": 396.27 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)OC(CBr)Br)NC(=O)OCC2=CC=CC=C2", + "cid": 47332, + "name": "Compound_47332", + "mw": 485.17 + }, + { + "smiles": "CCC(CCCS(=O)(=O)C)CS(=O)(=O)C", + "cid": 47333, + "name": "Compound_47333", + "mw": 256.39 + }, + { + "smiles": "CC(C)C1C2CC(C[NH+](C2)C)C[NH+]1C.[Cl-].[Cl-]", + "cid": 47334, + "name": "Compound_47334", + "mw": 269.26 + }, + { + "smiles": "CC(C)C1C2CC(CN(C2)C)CN1C", + "cid": 47335, + "name": "Compound_47335", + "mw": 196.34 + }, + { + "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)CCCC.[Cl-]", + "cid": 47336, + "name": "Compound_47336", + "mw": 274.88 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)CCCC", + "cid": 47337, + "name": "Compound_47337", + "mw": 238.42 + }, + { + "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)CC3=CC=CC=C3.[Cl-]", + "cid": 47338, + "name": "Compound_47338", + "mw": 308.9 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)CC3=CC=CC=C3", + "cid": 47339, + "name": "Compound_47339", + "mw": 272.44 + }, + { + "smiles": "C1C2C[NH+](CC1CN(C2)CC3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", + "cid": 47340, + "name": "Compound_47340", + "mw": 342.91 + }, + { + "smiles": "C1C2CN(CC1CN(C2)CC3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 47341, + "name": "Compound_47341", + "mw": 306.45 + }, + { + "smiles": "C[NH+]1CC2CC(C1)CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 47342, + "name": "Compound_47342", + "mw": 342.91 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 47343, + "name": "Compound_47343", + "mw": 306.45 + }, + { + "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", + "cid": 47344, + "name": "Compound_47344", + "mw": 375.47 + }, + { + "smiles": "CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", + "cid": 47345, + "name": "Compound_47345", + "mw": 375.47 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCNC(=O)C", + "cid": 47346, + "name": "Compound_47346", + "mw": 269.47 + }, + { + "smiles": "COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C(=C1)O[C@H]5[C@@]4(C=CO5)O", + "cid": 47348, + "name": "Compound_47348", + "mw": 330.29 + }, + { + "smiles": "CCC(C)[C@@H](C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N", + "cid": 47349, + "name": "Compound_47349", + "mw": 317.39 + }, + { + "smiles": "C=CC(CBr)O", + "cid": 47350, + "name": "Compound_47350", + "mw": 151.0 + }, + { + "smiles": "CCCC[Pb](CC)(CC)CC", + "cid": 47351, + "name": "Compound_47351", + "mw": 351.5 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2F", + "cid": 47352, + "name": "Compound_47352", + "mw": 256.32 + }, + { + "smiles": "CCN(CC)CCO[Si](C)(C1CCCCC1)C2=CC=CC=C2", + "cid": 47353, + "name": "Compound_47353", + "mw": 319.56 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", + "cid": 47354, + "name": "Compound_47354", + "mw": 505.21 + }, + { + "smiles": "C1CC1NC(=O)C=CC2=CC(=CC=C2)F", + "cid": 47355, + "name": "Compound_47355", + "mw": 205.23 + }, + { + "smiles": "C1CC1NC(=O)C=CC2=CC(=CC=C2)C(F)(F)F", + "cid": 47356, + "name": "Compound_47356", + "mw": 255.24 + }, + { + "smiles": "C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)N", + "cid": 47357, + 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47376, + "name": "Compound_47376", + "mw": 153.27 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH2+]C.[Cl-]", + "cid": 47377, + "name": "Compound_47377", + "mw": 207.79 + }, + { + "smiles": "CCCC(CCC)(CCC)NC", + "cid": 47378, + "name": "Compound_47378", + "mw": 171.33 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH+](C)C.[Cl-]", + "cid": 47379, + "name": "Compound_47379", + "mw": 221.82 + }, + { + "smiles": "CCCC(CCC)(CCC)N(C)C", + "cid": 47380, + "name": "Compound_47380", + "mw": 185.35 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH2+]CC.[Cl-]", + "cid": 47381, + "name": "Compound_47381", + "mw": 221.82 + }, + { + "smiles": "CCCC(CCC)(CCC)NCC", + "cid": 47382, + "name": "Compound_47382", + "mw": 185.35 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH+](C#CC)C#CC.[Cl-]", + "cid": 47383, + "name": "Compound_47383", + "mw": 269.86 + }, + { + "smiles": "CCCC(CCC)(CCC)N(C#CC)C#CC", + "cid": 47384, + "name": "Compound_47384", + "mw": 233.4 + }, + { + "smiles": "CCCC(CCC)(CCC)[NH2+]CCC.[Cl-]", + "cid": 47385, + "name": 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"CC(=O)NC1=CC=C(C=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", + "cid": 47407, + "name": "Compound_47407", + "mw": 384.48 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O", + "cid": 47408, + "name": "Compound_47408", + "mw": 384.48 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)CC(COC2=CC=CC(=C2)[N+](=O)[O-])O)C3=CC=CC=C3", + "cid": 47409, + "name": "Compound_47409", + "mw": 398.46 + }, + { + "smiles": "C1CC1C(=O)NCC(=O)O", + "cid": 47410, + "name": "Compound_47410", + "mw": 143.14 + }, + { + "smiles": "CC1=CC(=C(C(=C1)OC(=O)N(C)N=O)C)C", + "cid": 47411, + "name": "Compound_47411", + "mw": 222.24 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)[C@H]([C@@H](C=C3)O)O", + "cid": 47412, + "name": "Compound_47412", + "mw": 276.34 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=C[C@H]([C@@H]3O)O", + "cid": 47413, + "name": "Compound_47413", + "mw": 276.34 + }, + { + "smiles": "CC1=C2[C@H]([C@@H](C=CC2=CC3=C1C=CC4=CC=CC=C43)O)O", + "cid": 47414, + "name": 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"Compound_47422", + "mw": 439.64 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C=CC=C3Cl", + "cid": 47423, + "name": "Compound_47423", + "mw": 253.08 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3O2)Cl)Cl", + "cid": 47424, + "name": "Compound_47424", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C=C3)Cl)Cl", + "cid": 47425, + "name": "Compound_47425", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=CC(=C3)Cl)Cl", + "cid": 47426, + "name": "Compound_47426", + "mw": 271.53 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 47427, + "name": "Compound_47427", + "mw": 305.98 + }, + { + "smiles": "C[C@]12CCC(=NOC3=CC=C(C=C3)C#N)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5O)C", + "cid": 47433, + "name": "Compound_47433", + "mw": 406.57 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=NOC5=CC=C(C=C5)C(F)(F)F)CC[C@]34C", + "cid": 47440, + "name": "Compound_47440", + "mw": 447.54 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]5C(O5)[C@@H]([C@H]4O)O", + "cid": 47441, + "name": "Compound_47441", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", + "cid": 47442, + "name": "Compound_47442", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O", + "cid": 47443, + "name": "Compound_47443", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl", + "cid": 47445, + "name": "Compound_47445", + "mw": 358.7 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C(=C2N)Cl)Cl)Cl", + "cid": 47446, + "name": "Compound_47446", + "mw": 357.45 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)N", + "cid": 47447, + "name": "Compound_47447", + "mw": 391.9 + }, + { + "smiles": "C=CCNC(=O)C1=CC2=C(C=C1)OCO2", + "cid": 47452, + "name": "Compound_47452", + "mw": 205.21 + }, + { + "smiles": "C1=CC=NC(=C1)NC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N=[N+]=[N-])S(=O)(=O)N=[N+]=[N-]", + "cid": 47453, + "name": "Compound_47453", + "mw": 423.4 + }, + { + "smiles": "CCCCOCCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl", + "cid": 47455, + "name": "Compound_47455", + "mw": 356.63 + }, + { + "smiles": "CCN(CC)SN(C)C(=O)OC1=CC=CC=C1OC(C)C", + "cid": 47456, + "name": "Compound_47456", + "mw": 312.44 + }, + { + "smiles": "C1CCC2(CC1)CC(=O)NC2", + "cid": 47457, + "name": "Compound_47457", + "mw": 153.22 + }, + { + "smiles": "C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.[Br-]", + "cid": 47458, + "name": "Compound_47458", + "mw": 296.21 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)[O-])NC2=C(C=CC(=C2)Cl)C(=O)[O-].[Na+].[Na+]", + "cid": 47462, + "name": "Compound_47462", + "mw": 335.65 + }, + { + "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC=C)C2CCC=C2", + "cid": 47463, + "name": "Compound_47463", + "mw": 248.28 + }, + { + "smiles": "CCCCCCCCCCCCCC(=O)C1=C2C(=CC3=C1C(=C(C=C3)O)O)C=CC=C2O", + "cid": 47465, + "name": "Compound_47465", + "mw": 436.59 + }, + { + "smiles": "CCC1=CC=CC2=NC3=CC=CC=C3C=C21", + "cid": 47466, + "name": "Compound_47466", + "mw": 207.28 + }, + { + "smiles": "CC1=CN=C(C=C1)C2=CC=CC=C2", + "cid": 47467, + "name": "Compound_47467", + "mw": 169.23 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]([C@@H]([C@H]5[C@@H]4O5)O)O", + "cid": 47468, + "name": "Compound_47468", + "mw": 278.31 + }, + { + "smiles": "CC1=CC(=CC2=C1C=CN2)C3=CC=CC=C3", + "cid": 47469, + "name": "Compound_47469", + "mw": 207.28 + }, + { + "smiles": "CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N", + "cid": 47470, + "name": "Compound_47470", + "mw": 603.74 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]", + "cid": 47471, + "name": "Compound_47471", + "mw": 474.8 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl", + "cid": 47472, + "name": "Compound_47472", + "mw": 411.78 + }, + { + "smiles": "CN1C[C@@H]1[C@@H](C2=CC=CC=C2)O", + "cid": 47473, + "name": "Compound_47473", + "mw": 163.22 + }, + { + "smiles": "CN1C[C@H]1[C@@H](C2=CC=CC=C2)O", + "cid": 47474, + "name": "Compound_47474", + "mw": 163.22 + }, + { + "smiles": "CCCCCNCCC", + "cid": 47475, + "name": "Compound_47475", + "mw": 129.25 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C(C)(C)C.[Cl-]", + "cid": 47477, + "name": "Compound_47477", + "mw": 291.22 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC(C)(C)C", + "cid": 47478, + "name": "Compound_47478", + "mw": 254.76 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C(=O)O", + "cid": 47479, + "name": "Compound_47479", + "mw": 314.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CC(=O)O", + "cid": 47480, + "name": "Compound_47480", + "mw": 328.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C=CC(=O)O", + "cid": 47481, + "name": "Compound_47481", + "mw": 340.38 + }, + { + "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CC(=O)N", + "cid": 47482, + "name": "Compound_47482", + "mw": 423.49 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CC(=O)N", + "cid": 47483, + "name": "Compound_47483", + "mw": 327.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 47484, + "name": "Compound_47484", + "mw": 315.33 + }, + { + "smiles": "C1C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 47485, + "name": "Compound_47485", + "mw": 259.78 + }, + { + "smiles": "C1C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)N", + "cid": 47486, + "name": "Compound_47486", + "mw": 223.32 + }, + { + "smiles": "C[NH2+]C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 47487, + "name": "Compound_47487", + "mw": 273.81 + }, + { + "smiles": "CNC1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 47488, + "name": "Compound_47488", + "mw": 237.35 + }, + { + "smiles": "C[NH+](C)C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 47489, + "name": "Compound_47489", + "mw": 287.83 + }, + { + "smiles": "CN(C)C1CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 47490, + "name": "Compound_47490", + "mw": 251.37 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl", + "cid": 47491, + "name": "Compound_47491", + "mw": 357.78 + }, + { + "smiles": "C1=CC(=CC(=C1)N)C(=O)C=CC2=CC=NC=C2", + "cid": 47493, + "name": "Compound_47493", + "mw": 224.26 + }, + { + "smiles": "C1=CC(=CN=C1)C=CC(=O)C2=CC=C(C=C2)N", + "cid": 47494, + "name": "Compound_47494", + "mw": 224.26 + }, + { + "smiles": "CCCCS(=O)(=O)NC1CCCCC1", + "cid": 47495, + "name": "Compound_47495", + "mw": 219.35 + }, + { + "smiles": "CCCCCCCCCCCC(=O)OCCCl", + "cid": 47496, + "name": "Compound_47496", + "mw": 262.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=C[C@H]([C@@H]4O)O", + "cid": 47497, + "name": "Compound_47497", + "mw": 262.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]([C@@H](C=C4)O)O", + "cid": 47498, + "name": "Compound_47498", + "mw": 262.31 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O", + "cid": 47499, + "name": "Compound_47499", + "mw": 520.48 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)[O-])OC)OC2)C(=O)[O-].[Na+].[Na+]", + "cid": 47500, + "name": "Compound_47500", + "mw": 564.44 + }, + { + "smiles": "CC(CC1=CC=C(C=C1)N(CCCl)CCCl)(C(=O)O)N", + "cid": 47501, + "name": "Compound_47501", + "mw": 319.23 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)C(=CC=C4)F", + "cid": 47502, + "name": "Compound_47502", + "mw": 260.31 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=CC(=C4)F)C=C3", + "cid": 47503, + "name": "Compound_47503", + "mw": 260.31 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3)F", + "cid": 47504, + "name": "Compound_47504", + "mw": 260.31 + }, + { + "smiles": "CC1=CC2=C(C=CC=C2F)C3=C1C4=CC=CC=C4C=C3", + "cid": 47505, + "name": "Compound_47505", + "mw": 260.31 + }, + { + "smiles": "CC1=CC2=C(C=C(C=C2)F)C3=C1C4=CC=CC=C4C=C3", + "cid": 47506, + "name": "Compound_47506", + "mw": 260.31 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3F", + "cid": 47507, + "name": "Compound_47507", + "mw": 260.31 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 47508, + "name": "Compound_47508", + "mw": 327.39 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N.Cl", + "cid": 47509, + "name": "Compound_47509", + "mw": 256.74 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N", + "cid": 47510, + "name": "Compound_47510", + "mw": 220.28 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)NC(=NC)N.Cl", + "cid": 47511, + "name": "Compound_47511", + "mw": 284.79 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)NC(=NC)N", + "cid": 47512, + "name": "Compound_47512", + "mw": 248.33 + }, + { + "smiles": "CC1CCC2CN(CC2C1)C3=CC=CC=C3", + "cid": 47515, + "name": "Compound_47515", + "mw": 215.34 + }, + { + "smiles": "CC1CCC2CN(CC2C1)C3CCCCC3", + "cid": 47516, + "name": "Compound_47516", + "mw": 221.39 + }, + { + "smiles": "C1COC(CN1)COC2=CC=CC3=C2CC=C3.Cl", + "cid": 47517, + "name": "Compound_47517", + "mw": 267.76 + }, + { + "smiles": "COC1CCCO1", + "cid": 47519, + "name": "Compound_47519", + "mw": 102.13 + }, + { + "smiles": "COCC(OC)OC", + "cid": 47520, + "name": "Compound_47520", + "mw": 120.15 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", + "cid": 47521, + "name": "Compound_47521", + "mw": 511.57 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)NC(=O)C2=C[N+](=CC=C2)[O-]", + "cid": 47522, + "name": "Compound_47522", + "mw": 272.26 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=[N+](C=C2)[O-]", + "cid": 47523, + "name": "Compound_47523", + "mw": 272.26 + }, + { + "smiles": "CCCC[Pb](C)(CC)CC", + "cid": 47524, + "name": "Compound_47524", + "mw": 337.48 + }, + { + "smiles": "CCCC[Pb](C)(C)CC", + "cid": 47525, + "name": "Compound_47525", + "mw": 323.45 + }, + { + "smiles": "C=CC1(CCC(=CC1)Cl)Cl", + "cid": 47526, + "name": "Compound_47526", + "mw": 177.07 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 47527, + "name": "Compound_47527", + "mw": 423.81 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]", + "cid": 47528, + "name": "Compound_47528", + "mw": 211.18 + }, + { + "smiles": "CCCC[Pb](CC)(CCCC)CCCC", + "cid": 47529, + "name": "Compound_47529", + "mw": 407.61 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(C4=CC=CC=C4)C(=O)O", + "cid": 47530, + "name": "Compound_47530", + "mw": 505.95 + }, + { + "smiles": "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C", + "cid": 47531, + "name": "Compound_47531", + "mw": 873.09 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]C3CCCCC3.[Cl-]", + "cid": 47533, + "name": "Compound_47533", + "mw": 297.83 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCNC3CCCCC3", + "cid": 47534, + "name": "Compound_47534", + "mw": 261.36 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH2+]CCC3=CC=CC=C3.[Cl-]", + "cid": 47535, + "name": "Compound_47535", + "mw": 319.83 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCNCCC3=CC=CC=C3", + "cid": 47536, + "name": "Compound_47536", + "mw": 283.37 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+](C)C.[Cl-]", + "cid": 47537, + "name": "Compound_47537", + "mw": 243.73 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCN(C)C", + "cid": 47538, + "name": "Compound_47538", + "mw": 207.27 + }, + { + "smiles": "CC[NH+](CC)CCC1(OC2=CC=CC=C2O1)C.[Cl-]", + "cid": 47539, + "name": "Compound_47539", + "mw": 271.79 + }, + { + "smiles": "CCN(CC)CCC1(OC2=CC=CC=C2O1)C", + "cid": 47540, + "name": "Compound_47540", + "mw": 235.33 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CC[NH+](C)CCC3=CC=CC=C3.[Cl-]", + "cid": 47541, + "name": "Compound_47541", + "mw": 333.86 + }, + { 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"Compound_47559", + "mw": 262.31 + }, + { + "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3N)Br)O)O", + "cid": 47560, + "name": "Compound_47560", + "mw": 349.14 + }, + { + "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", + "cid": 47561, + "name": "Compound_47561", + "mw": 472.57 + }, + { + "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", + "cid": 47562, + "name": "Compound_47562", + "mw": 500.62 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31", + "cid": 47563, + "name": "Compound_47563", + "mw": 528.68 + }, + { + "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 47564, + "name": "Compound_47564", + "mw": 507.01 + }, + { + "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 47565, + "name": "Compound_47565", + "mw": 535.07 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", + "cid": 47566, + "name": "Compound_47566", + "mw": 563.12 + }, + { + "smiles": "CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", + "cid": 47567, + "name": "Compound_47567", + "mw": 502.59 + }, + { + "smiles": "CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", + "cid": 47568, + "name": "Compound_47568", + "mw": 530.65 + }, + { + "smiles": "CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC", + "cid": 47569, + "name": "Compound_47569", + "mw": 558.7 + }, + { + "smiles": "CN1CCN=C1CC2=CC=CC=C2", + "cid": 47570, + "name": "Compound_47570", + "mw": 174.25 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC3=C4C(=C2)C5=CC=CC=C5C4=C(C=C3C6=CC=CC=C6)C7=CC=CC=C7", + "cid": 47571, + "name": "Compound_47571", + "mw": 430.55 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C3C=CC=C4C3=C(C=C2)C5=C(C=CC6=CC(=CC4=C65)C7=CC=CC=C7)C8=CC=CC=C8", + "cid": 47572, + "name": "Compound_47572", + "mw": 480.61 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=C4C=CC=CC4=C5C3=C2C6=CC=CC7=C6C5=CC=C7", + "cid": 47573, + "name": "Compound_47573", + "mw": 352.44 + }, + { + "smiles": "CCN(CC)CCNCCCC1(OC2=CC=CC=C2O1)C", + "cid": 47575, + "name": "Compound_47575", + "mw": 292.42 + }, + { + "smiles": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl", + "cid": 47576, + "name": "Compound_47576", + "mw": 531.44 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2", + "cid": 47579, + "name": "Compound_47579", + "mw": 283.33 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)CC2=CC=CC=C2", + "cid": 47581, + "name": "Compound_47581", + "mw": 283.33 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CC=CC=C2", + "cid": 47583, + "name": "Compound_47583", + "mw": 283.33 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O", + "cid": 47586, + "name": "Compound_47586", + "mw": 389.45 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)NC(C2=CC=CC=C2)C(=O)O", + "cid": 47588, + "name": "Compound_47588", + "mw": 283.33 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O", + "cid": 47590, + "name": "Compound_47590", + "mw": 297.35 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@H](CC2=CC=CC=C2)C(=O)O", + "cid": 47592, + "name": "Compound_47592", + "mw": 297.35 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)NC(COCC2=CC=CC=C2)C(=O)O", + "cid": 47594, + "name": "Compound_47594", + "mw": 327.38 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)NC(CSCC2=CC=CC=C2)C(=O)O", + "cid": 47596, + "name": "Compound_47596", + "mw": 343.45 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O", + "cid": 47598, + "name": "Compound_47598", + "mw": 403.48 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3", + "cid": 47600, + "name": "Compound_47600", + "mw": 405.45 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2", + "cid": 47602, + "name": "Compound_47602", + "mw": 357.36 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2", + "cid": 47604, + "name": "Compound_47604", + "mw": 357.36 + }, + { + "smiles": "CC(C)C1=C(C=C2C(=C1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)Cl", + "cid": 47606, + "name": "Compound_47606", + "mw": 369.33 + }, + { + "smiles": "CS(=O)(=O)O.C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3", + "cid": 47607, + "name": "Compound_47607", + "mw": 365.42 + }, + { + "smiles": "C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3", + "cid": 47608, + "name": "Compound_47608", + "mw": 269.31 + }, + { + "smiles": "CC(C)N(CCSSCCN(C(C)C)C(C)C)C(C)C", + "cid": 47609, + "name": "Compound_47609", + "mw": 320.61 + }, + { + "smiles": "COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O", + "cid": 47610, + "name": "Compound_47610", + "mw": 304.3 + }, + { + "smiles": "C1CC1C(C2=CC=C(C=C2)Br)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4", + "cid": 47611, + "name": "Compound_47611", + "mw": 462.34 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)N[C@@H](CSSC[C@@H](C(=O)[O-])NC(=O)CCC2=CC=CC=C2)C(=O)[O-].[K+].[K+]", + "cid": 47612, + "name": "Compound_47612", + "mw": 580.81 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCC2=CC=CC=C2)C(=O)O", + "cid": 47613, + "name": "Compound_47613", + "mw": 504.63 + }, + { + "smiles": "CN1CCSC1=NC(=O)CCC(=O)O", + "cid": 47615, + "name": "Compound_47615", + "mw": 216.26 + }, + { + "smiles": "CCC=CCCOC(=O)C1=CC=CC=C1N", + "cid": 47616, + "name": "Compound_47616", + "mw": 219.28 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2", + "cid": 47618, + "name": "Compound_47618", + "mw": 382.46 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NCCCCC(C(=O)O)NC(=O)CC2=CC=CC=C2", + "cid": 47620, + "name": "Compound_47620", + "mw": 382.46 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)NCCCCC(C(=O)O)NC(=O)CCC2=CC=CC=C2", + "cid": 47622, + "name": "Compound_47622", + "mw": 410.51 + }, + { + "smiles": "CCCCC(CC(C)[NH+](CC)CC)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", 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"C1CN(CCN1CCO)C2=C(C3=NO[N+](=C3C=C2)[O-])[N+](=O)[O-]", + "cid": 47631, + "name": "Compound_47631", + "mw": 309.28 + }, + { + "smiles": "CCN(CC)CCCNC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]", + "cid": 47632, + "name": "Compound_47632", + "mw": 309.33 + }, + { + "smiles": "CN(C)CCNC1=C(C2=NON=C2C=C1)[N+](=O)[O-]", + "cid": 47633, + "name": "Compound_47633", + "mw": 251.25 + }, + { + "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", + "cid": 47634, + "name": "Compound_47634", + "mw": 355.35 + }, + { + "smiles": "CC1=CC(=CC=C1)N2CCN(CC2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", + "cid": 47635, + "name": "Compound_47635", + "mw": 339.36 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C4=NON=C4C=C3)[N+](=O)[O-]", + "cid": 47636, + "name": "Compound_47636", + "mw": 325.33 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C4=NO[N+](=C4C=C3)[O-])[N+](=O)[O-]", + "cid": 47637, + "name": "Compound_47637", + "mw": 341.33 + }, + { + "smiles": "CC1=CC(=C(C(=C1O)Br)Br)Br", + "cid": 47638, + "name": "Compound_47638", + "mw": 344.83 + }, + { + "smiles": "CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl", + "cid": 47640, + "name": "Compound_47640", + "mw": 323.87 + }, + { + "smiles": "CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32", + "cid": 47641, + "name": "Compound_47641", + "mw": 287.41 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)O", + "cid": 47642, + "name": "Compound_47642", + "mw": 477.9 + }, + { + "smiles": "C1=CC2=C(C=C1Br)OC3=C2C=C(C=C3)Br", + "cid": 47643, + "name": "Compound_47643", + "mw": 325.99 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC=CC=C3)OC)OC", + "cid": 47644, + "name": "Compound_47644", + "mw": 347.44 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C3=CC=CC=C3)OC)OC", + "cid": 47645, + "name": "Compound_47645", + "mw": 283.37 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C(C)C)OC)OC", + "cid": 47646, + "name": "Compound_47646", + "mw": 249.35 + }, + { + "smiles": "C[C@H]1C2=CC(=C(C=C2CCN1C3=CC=C(C=C3)N)OC)OC", + "cid": 47647, + "name": "Compound_47647", + "mw": 298.39 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C3=CC=C(C=C3)[N+](=O)[O-])OC)OC", + "cid": 47648, + "name": "Compound_47648", + "mw": 328.37 + }, + { + "smiles": "CC1=C(C=CO1)SSC", + "cid": 47649, + "name": "Compound_47649", + "mw": 160.26 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", + "cid": 47650, + "name": "Compound_47650", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", + "cid": 47651, + "name": "Compound_47651", + "mw": 326.44 + }, + { + "smiles": "C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O.Cl", + "cid": 47652, + "name": "Compound_47652", + "mw": 474.04 + }, + { + "smiles": "C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O", + "cid": 47653, + "name": "Compound_47653", + "mw": 437.58 + }, + { + "smiles": "CC(CC1=CC(=C(C=C1O)O)O)(C(=O)O)N", + "cid": 47654, + "name": "Compound_47654", + "mw": 227.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)OCCCS(=O)(=O)O)O", + "cid": 47656, + "name": "Compound_47656", + "mw": 362.36 + }, + { + "smiles": "CCCCCCCC(C(=O)OC)S(=O)(=O)O", + "cid": 47658, + "name": "Compound_47658", + "mw": 252.33 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)[O-]", + "cid": 47659, + "name": "Compound_47659", + "mw": 365.54 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)OCCNCCO)S(=O)(=O)O", + "cid": 47661, + "name": "Compound_47661", + "mw": 367.51 + }, + { + "smiles": "CCCCCCCCCCC(C(=O)O)S(=O)(=O)O.C(COCCO)N", + "cid": 47662, + "name": "Compound_47662", + "mw": 385.52 + }, + { + "smiles": "C1COC(=N1)NCC2=CC=CC=C2", + "cid": 47663, + "name": "Compound_47663", + "mw": 176.22 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)Cl)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47664, + "name": "Compound_47664", + "mw": 303.75 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)[N+](=O)[O-])N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47665, + "name": "Compound_47665", + "mw": 314.3 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)C#N)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47666, + "name": "Compound_47666", + "mw": 294.31 + }, + { + "smiles": "CC1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47667, + "name": "Compound_47667", + "mw": 283.33 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)OC)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47668, + "name": "Compound_47668", + "mw": 299.33 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47669, + "name": "Compound_47669", + "mw": 326.36 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47670, + "name": "Compound_47670", + "mw": 325.41 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C#N", + "cid": 47671, + "name": "Compound_47671", + "mw": 250.3 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)Cl)N=NC2=CC=C(C=C2)C#N", + "cid": 47672, + "name": "Compound_47672", + "mw": 284.75 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCCN", + "cid": 47673, + "name": "Compound_47673", + "mw": 188.27 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCCNC", + "cid": 47674, + "name": "Compound_47674", + "mw": 202.3 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCCN(C)C", + "cid": 47675, + "name": "Compound_47675", + "mw": 216.33 + }, + { + "smiles": "CCNCCCC1=C(C=C2N1C=CC=C2)C", + "cid": 47676, + "name": "Compound_47676", + "mw": 216.33 + }, + { + "smiles": "CC1=C(N2CCCCC2=C1)CCCN", + "cid": 47677, + "name": "Compound_47677", + "mw": 192.31 + }, + { + "smiles": "CCNCCCC1=C(C=C2N1CCCC2)C", + "cid": 47678, + "name": "Compound_47678", + "mw": 220.36 + }, + { + "smiles": "CCN(CC)CCCC1=C(C=C2N1CCCC2)C", + "cid": 47679, + "name": "Compound_47679", + "mw": 248.41 + }, + { + "smiles": "CC1=C(N2CCCCC2=C1)CCCN(C)C", + "cid": 47680, + "name": "Compound_47680", + "mw": 220.36 + }, + { + "smiles": "CCN(CC)CCCC1=C(C=C2N1C=CC=C2)C", + "cid": 47681, + "name": "Compound_47681", + "mw": 244.38 + }, + { + "smiles": "CNCC(=O)C1=C(C(=C(C=C1)O)O)N=O", + "cid": 47682, + "name": "Compound_47682", + "mw": 210.19 + }, + { + "smiles": "CN(CC1=CC=CC=C1)N=NC2=CC=C(C=C2)C(=O)O", + "cid": 47684, + "name": "Compound_47684", + "mw": 269.3 + }, + { + "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)OCC(C(F)F)(F)F", + "cid": 47685, + "name": "Compound_47685", + "mw": 538.85 + }, + { + "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(OCC(C(F)F)(F)F)Cl)OCC(C(F)F)(F)F", + "cid": 47686, + "name": "Compound_47686", + "mw": 634.45 + }, + { + "smiles": "C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(Cl)Cl)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F", + "cid": 47687, + "name": "Compound_47687", + "mw": 730.04 + }, + { + "smiles": "C1C(=O)N(CN1C2=CC=CC=C2F)C3=C(C=C(C=C3)S(=O)(=O)N)Cl", + "cid": 47688, + "name": "Compound_47688", + "mw": 369.81 + }, + { + "smiles": "CCC1CCC2C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C", + "cid": 47689, + "name": "Compound_47689", + "mw": 384.69 + }, + { + "smiles": "CN(C)CCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 47690, + "name": "Compound_47690", + "mw": 309.41 + }, + { + "smiles": "CN(C)CCCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 47691, + "name": "Compound_47691", + "mw": 323.44 + }, + { + "smiles": "CC(CN(C)C)N1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 47692, + "name": "Compound_47692", + "mw": 323.44 + }, + { + "smiles": "CCN(CC)CCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 47693, + "name": "Compound_47693", + "mw": 337.47 + }, + { + "smiles": "C1CCN(C1)CCN2CCN(C3=CC=CC=C3C2=O)C4=CC=CC=C4", + "cid": 47694, + "name": "Compound_47694", + "mw": 335.45 + }, + { + "smiles": "C1CCN(CC1)CCN2CCNC3=CC=CC=C3C2=O", + "cid": 47695, + "name": "Compound_47695", + "mw": 273.38 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)(C)C", + "cid": 47696, + "name": "Compound_47696", + "mw": 438.5 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)NCC(=O)NO", + "cid": 47697, + "name": "Compound_47697", + "mw": 224.22 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)NCC(=O)NO", + "cid": 47698, + "name": "Compound_47698", + "mw": 224.22 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)C(=O)NCC(=O)NO", + "cid": 47699, + "name": "Compound_47699", + "mw": 251.24 + }, + { + "smiles": "C1=COC(=C1)C(=O)NCC(=O)NO", + "cid": 47700, + "name": "Compound_47700", + "mw": 184.15 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)NO", + "cid": 47702, + "name": "Compound_47702", + "mw": 238.2 + }, + { + "smiles": "CN(C)CCCOC1=CC=CC=C1CNC2=CC=CC=C2", + "cid": 47703, + "name": "Compound_47703", + "mw": 284.4 + }, + { + "smiles": "C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCO", + "cid": 47704, + "name": "Compound_47704", + "mw": 224.18 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 47705, + "name": "Compound_47705", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", + "cid": 47706, + "name": "Compound_47706", + "mw": 362.51 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 47707, + "name": "Compound_47707", + "mw": 413.0 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", + "cid": 47708, + "name": "Compound_47708", + "mw": 376.54 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 47709, + "name": "Compound_47709", + "mw": 427.03 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", + "cid": 47710, + "name": "Compound_47710", + "mw": 390.57 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", + "cid": 47711, + "name": "Compound_47711", + "mw": 413.0 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", + "cid": 47712, + "name": "Compound_47712", + "mw": 376.54 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", + "cid": 47713, + "name": "Compound_47713", + "mw": 427.03 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2", + "cid": 47714, + "name": "Compound_47714", + "mw": 390.57 + }, + { + "smiles": "CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-]", + "cid": 47715, + "name": "Compound_47715", + "mw": 441.06 + }, + { 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"smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCC[NH+]2CCOCC2.[Cl-]", + "cid": 47731, + "name": "Compound_47731", + "mw": 404.89 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCOCC2", + "cid": 47732, + "name": "Compound_47732", + "mw": 368.43 + }, + { + "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl", + "cid": 47733, + "name": "Compound_47733", + "mw": 454.4 + }, + { + "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C(=C2)OC)OC)OC", + "cid": 47734, + "name": "Compound_47734", + "mw": 381.47 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCN(CC2)C3=CC=CC=C3.Cl.Cl", + "cid": 47735, + "name": "Compound_47735", + "mw": 516.47 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCC(=O)NCCCN2CCN(CC2)C3=CC=CC=C3", + "cid": 47736, + "name": "Compound_47736", + "mw": 443.54 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl", + "cid": 47737, + "name": "Compound_47737", + "mw": 530.49 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)OC)OC)OC", + "cid": 47738, + "name": "Compound_47738", + "mw": 457.57 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 47740, + "name": "Compound_47740", + "mw": 341.4 + }, + { + "smiles": "CC1=CC(=CC(=C1O)N)N.Cl", + "cid": 47741, + "name": "Compound_47741", + "mw": 174.63 + }, + { + "smiles": "CCCCC(=O)N(C)C(=O)C", + "cid": 47742, + "name": "Compound_47742", + "mw": 157.21 + }, + { + "smiles": "CCCCC(=O)N(CCC)C(=O)C", + "cid": 47743, + "name": "Compound_47743", + "mw": 185.27 + }, + { + "smiles": "CC(=O)N(C(=O)C)C(C)(C)C", + "cid": 47744, + "name": "Compound_47744", + "mw": 157.21 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)NC(=O)C", + "cid": 47745, + "name": "Compound_47745", + "mw": 297.48 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(=O)C", + "cid": 47746, + "name": "Compound_47746", + "mw": 325.54 + }, + { + "smiles": "CC1=C2C(=CC=C1)C(=CN2)CCN(C)C", + "cid": 47747, + "name": "Compound_47747", + "mw": 202.3 + }, + { + "smiles": "CCN(CC)C1=NC(=NC(=N1)NC)N(CC)CC", + "cid": 47749, + "name": "Compound_47749", + "mw": 252.37 + }, + { + "smiles": "[2H]C([2H])([2H])N(C1=NC(=NC(=N1)N(C([2H])([2H])[2H])C([2H])([2H])[2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]", + "cid": 47750, + "name": "Compound_47750", + "mw": 228.39 + }, + { + "smiles": "C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N", + "cid": 47751, + "name": "Compound_47751", + "mw": 244.21 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)N", + "cid": 47752, + "name": "Compound_47752", + "mw": 342.35 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O", + "cid": 47753, + "name": "Compound_47753", + "mw": 407.4 + }, + { + "smiles": "C1=C(NC(=N1)Br)[N+](=O)[O-]", + "cid": 47754, + "name": "Compound_47754", + "mw": 191.97 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)C(=O)OC)C", + "cid": 47755, + "name": "Compound_47755", + "mw": 340.4 + }, + { + "smiles": "CCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47756, + "name": "Compound_47756", + "mw": 354.43 + }, + { + "smiles": "CCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47757, + "name": "Compound_47757", + "mw": 368.46 + }, + { + "smiles": "CC(C)OC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47758, + "name": "Compound_47758", + "mw": 368.46 + }, + { + "smiles": "CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47759, + "name": "Compound_47759", + "mw": 382.48 + }, + { + "smiles": "CCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47760, + "name": "Compound_47760", + "mw": 396.51 + }, + { + "smiles": "CCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47761, + "name": "Compound_47761", + "mw": 424.56 + }, + { + "smiles": "CCCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47762, + "name": "Compound_47762", + "mw": 438.59 + }, + { + "smiles": "CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 47763, + "name": "Compound_47763", + "mw": 466.64 + }, + { + "smiles": "CCCCCCCCOC(=O)NCSCNC(=O)OC1=CC=CC2=CC=CC=C21", + "cid": 47764, + "name": "Compound_47764", + "mw": 418.56 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC", + "cid": 47765, + "name": "Compound_47765", + "mw": 312.39 + }, + { + "smiles": "CCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C", + "cid": 47766, + "name": "Compound_47766", + "mw": 340.45 + }, + { + "smiles": "CCCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C", + "cid": 47767, + "name": "Compound_47767", + "mw": 354.47 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN3CC[NH+](CC3)C)O)Br)C.[Cl-]", + "cid": 47768, + "name": "Compound_47768", + "mw": 447.76 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN3CCN(CC3)C)O)Br)C", + "cid": 47769, + "name": "Compound_47769", + "mw": 411.3 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCCCC3.[Cl-]", + "cid": 47772, + "name": "Compound_47772", + "mw": 339.82 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CN3CCCCC3", + "cid": 47773, + "name": "Compound_47773", + "mw": 303.36 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCOCC3.[Cl-]", + "cid": 47774, + "name": "Compound_47774", + "mw": 341.79 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CN3CCOCC3", + "cid": 47775, + "name": "Compound_47775", + "mw": 305.33 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(O1)C=C(C(=C2Br)O)C[NH+](C)C.[Cl-]", + "cid": 47776, + "name": "Compound_47776", + "mw": 378.65 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(O1)C=C(C(=C2Br)O)CN(C)C", + "cid": 47777, + "name": "Compound_47777", + "mw": 342.19 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(O1)C=CC(=C2C[NH+](C)C)O.[Cl-]", + "cid": 47778, + "name": "Compound_47778", + "mw": 299.75 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(O1)C=CC(=C2CN(C)C)O", + "cid": 47779, + "name": "Compound_47779", + "mw": 263.29 + }, + { + "smiles": "CC(CN(C)C1=NN=C(C=C1)NNC(=O)C2=CN=CC=C2)O", + "cid": 47780, + "name": "Compound_47780", + "mw": 302.34 + }, + { 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+ "name": "Compound_47791", + "mw": 501.85 + }, + { + "smiles": "CC(N(C)N=O)OC(=O)C", + "cid": 47792, + "name": "Compound_47792", + "mw": 146.15 + }, + { + "smiles": "CCN(COC(=O)C)N=O", + "cid": 47793, + "name": "Compound_47793", + "mw": 146.15 + }, + { + "smiles": "C1CN(N=C1N)C2=CC=CC(=C2)C(F)(F)F", + "cid": 47795, + "name": "Compound_47795", + "mw": 229.2 + }, + { + "smiles": "CCC1CC(C1)C(=O)O", + "cid": 47796, + "name": "Compound_47796", + "mw": 128.17 + }, + { + "smiles": "CCCC1CC(C1)C(=O)O", + "cid": 47797, + "name": "Compound_47797", + "mw": 142.2 + }, + { + "smiles": "CCCCC1CC(C1)C(=O)O", + "cid": 47798, + "name": "Compound_47798", + "mw": 156.22 + }, + { + "smiles": "CCCCCC1CC(C1)C(=O)O", + "cid": 47799, + "name": "Compound_47799", + "mw": 170.25 + }, + { + "smiles": "C1CCC(C1)C2CC(C2)C(=O)O", + "cid": 47800, + "name": "Compound_47800", + "mw": 168.24 + }, + { + "smiles": "C1C(CC1C(=O)O)CC2=CC=CC=C2", + "cid": 47801, + "name": "Compound_47801", + "mw": 190.24 + }, + { + "smiles": "C1CCCC(CC1)C2CC(C2)C(=O)O", + "cid": 47802, + "name": "Compound_47802", + "mw": 196.29 + }, + { + "smiles": "CCC1(CC(C1)C(=O)O)C", + "cid": 47803, + "name": "Compound_47803", + "mw": 142.2 + }, + { + "smiles": "CCC1(CC(C1)C(=O)O)CC", + "cid": 47804, + "name": "Compound_47804", + "mw": 156.22 + }, + { + "smiles": "CC(C)(C)C1CC(C1)C(=O)O", + "cid": 47805, + "name": "Compound_47805", + "mw": 156.22 + }, + { + "smiles": "C1C(CC1C(=O)O)C2=CC=CC=C2", + "cid": 47806, + "name": "Compound_47806", + "mw": 176.22 + }, + { + "smiles": "CCCN(COC(=O)C)N=O", + "cid": 47807, + "name": "Compound_47807", + "mw": 160.17 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C2=CC=CC=C2O1)C.[Cl-]", + "cid": 47808, + "name": "Compound_47808", + "mw": 311.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C2=CC=CC=C2O1)C", + "cid": 47809, + "name": "Compound_47809", + "mw": 275.35 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C12)NC(=O)OCCN3CCCCC3", + "cid": 47810, + "name": "Compound_47810", + "mw": 302.37 + }, + { + "smiles": "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC", + "cid": 47811, + "name": "Compound_47811", + "mw": 314.5 + }, + { + "smiles": "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O", + "cid": 47812, + "name": "Compound_47812", + "mw": 410.61 + }, + { + "smiles": "CCCN1CC(C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC", + "cid": 47813, + "name": "Compound_47813", + "mw": 314.5 + }, + { + "smiles": "[Be+2].[Be+2].[Be+2].C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-]", + "cid": 47814, + "name": "Compound_47814", + "mw": 181.07 + }, + { + "smiles": "C(C(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl)Cl", + "cid": 47815, + "name": "Compound_47815", + "mw": 582.31 + }, + { + "smiles": "CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)O", + "cid": 47816, + "name": "Compound_47816", + "mw": 522.51 + }, + { + "smiles": "C1=CC(=NN=C1NCCO)NN.Cl.Cl", + "cid": 47818, + "name": "Compound_47818", + "mw": 242.11 + }, + { + "smiles": "C1=CC(=NN=C1NCCO)NN", + "cid": 47819, + "name": "Compound_47819", + "mw": 169.19 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)CCCC(=O)O.[Cl-]", + "cid": 47820, + "name": "Compound_47820", + "mw": 392.89 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCC(=O)O", + "cid": 47821, + "name": "Compound_47821", + "mw": 356.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)CCCCCC(=O)O.[Cl-]", + "cid": 47822, + "name": "Compound_47822", + "mw": 420.94 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)O", + "cid": 47823, + "name": "Compound_47823", + "mw": 384.48 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCC(=O)O", + "cid": 47824, + "name": "Compound_47824", + "mw": 398.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCC(=O)O.[Cl-]", + "cid": 47825, + "name": "Compound_47825", + "mw": 448.99 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCC(=O)O", + "cid": 47826, + "name": "Compound_47826", + "mw": 412.53 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCCC(=O)O.[Cl-]", + "cid": 47827, + "name": "Compound_47827", + "mw": 463.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCCC(=O)O", + "cid": 47828, + "name": "Compound_47828", + "mw": 426.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)OCCCC(=O)O.[Cl-]", + "cid": 47829, + "name": "Compound_47829", + "mw": 408.89 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)OCCCC(=O)O", + "cid": 47830, + "name": "Compound_47830", + "mw": 372.42 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42)C(=O)O.[Cl-]", + "cid": 47831, + "name": "Compound_47831", + "mw": 392.89 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)C(=O)O", + "cid": 47832, + "name": "Compound_47832", + "mw": 356.43 + }, + { + "smiles": "CS(=O)(=O)O.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)N", + "cid": 47833, + "name": "Compound_47833", + "mw": 479.6 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCC(=O)N", + "cid": 47834, + "name": "Compound_47834", + "mw": 383.5 + }, + { + "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCC(=O)N", + "cid": 47835, + "name": "Compound_47835", + "mw": 507.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCC(=O)N", + "cid": 47836, + "name": "Compound_47836", + "mw": 411.55 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 47837, + "name": "Compound_47837", + "mw": 470.04 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 47838, + "name": "Compound_47838", + "mw": 433.58 + }, + { + "smiles": "C[C@@](C1=CC=C(C=C1)Cl)(C(=O)OC(C)(C)C)[NH3+].[Cl-]", + "cid": 47839, + "name": "Compound_47839", + "mw": 292.21 + }, + { + "smiles": "C[C@@](C1=CC=C(C=C1)Cl)(C(=O)OC(C)(C)C)N", + "cid": 47840, + "name": "Compound_47840", + "mw": 255.74 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)[NH3+].[Cl-]", + "cid": 47841, + "name": "Compound_47841", + "mw": 292.21 + }, + { + "smiles": "CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)N", + "cid": 47842, + "name": "Compound_47842", + "mw": 255.74 + }, + { + "smiles": "CC1=CC=C(C=C1)CC(C)(C)OC(=O)C(C)[NH3+].[Br-]", + "cid": 47843, + "name": "Compound_47843", + "mw": 316.24 + }, + { + "smiles": "CC1=CC=C(C=C1)CC(C)(C)OC(=O)C(C)N", + "cid": 47844, + "name": "Compound_47844", + "mw": 235.33 + }, + { + "smiles": "CCC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C", + "cid": 47845, + "name": "Compound_47845", + "mw": 250.3 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC.CS(=O)(=O)O", + "cid": 47853, + "name": "Compound_47853", + "mw": 444.51 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC", + "cid": 47854, + "name": "Compound_47854", + "mw": 348.4 + }, + { + "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC.CS(=O)(=O)O", + "cid": 47855, + "name": "Compound_47855", + "mw": 446.52 + }, + { + "smiles": "CCN(CC)CCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC", + "cid": 47856, + "name": "Compound_47856", + "mw": 350.42 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCCN3CCCCC3)OC)OC=C2)OC.CS(=O)(=O)O", + "cid": 47857, + "name": "Compound_47857", + "mw": 472.56 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCCN3CCCCC3)OC)OC=C2)OC", + "cid": 47858, + "name": "Compound_47858", + "mw": 376.45 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCC3CCCC[NH2+]3)[NH3+].[Cl-].[Cl-]", + "cid": 47859, + "name": "Compound_47859", + "mw": 393.31 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCC3CCCCN3)N", + "cid": 47860, + "name": "Compound_47860", + "mw": 320.39 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC.Cl", + "cid": 47861, + "name": "Compound_47861", + "mw": 398.89 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC", + "cid": 47862, + "name": "Compound_47862", + "mw": 362.43 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCN(CC3)C)OC)OC=C2)OC.Cl.Cl", + "cid": 47863, + "name": "Compound_47863", + "mw": 450.36 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCN(CC3)C)OC)OC=C2)OC", + "cid": 47864, + "name": "Compound_47864", + "mw": 377.44 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@@H]([C@@H]6[C@H]5O6)O)O)C=C2", + "cid": 47865, + "name": "Compound_47865", + "mw": 302.33 + }, + { + "smiles": "C1CC1NC2=NC(=NC(=N2)N)N", + "cid": 47866, + "name": "Compound_47866", + "mw": 166.19 + }, + { + "smiles": "CCN(CC)CC1CC2(CC(OC2=O)C)C(=O)O1", + "cid": 47867, + "name": "Compound_47867", + "mw": 255.31 + }, + { + "smiles": "CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1.CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1.O", + "cid": 47868, + "name": "Compound_47868", + "mw": 556.61 + }, + { + "smiles": "CC1CC2(CC(OC2=O)CN3CCOCC3)C(=O)O1", + "cid": 47869, + "name": "Compound_47869", + "mw": 269.3 + }, + { + "smiles": "CC1CC2(CC(OC2=O)CN3CCCCC3)C(=O)O1", + "cid": 47870, + "name": "Compound_47870", + "mw": 267.32 + }, + { + "smiles": "CC1CC2(CC(OC2=O)CN3CCN(CC3)C)C(=O)O1", + "cid": 47871, + "name": "Compound_47871", + "mw": 282.34 + }, + { + "smiles": "CC1CC2(CC(OC2=O)CNC3=CC=CC=C3)C(=O)O1", + "cid": 47872, + "name": "Compound_47872", + "mw": 275.3 + }, + { + "smiles": "CC1CC2(CC(OC2=O)C[N+](C)(C)C)C(=O)O1.[Br-]", + "cid": 47873, + "name": "Compound_47873", + "mw": 322.2 + }, + { + "smiles": "CCCOC(=O)COC1=CC=CC(=C1)C(C)(C)C", + "cid": 47875, + "name": "Compound_47875", + "mw": 250.34 + }, + { + "smiles": "CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", + "cid": 47876, + "name": "Compound_47876", + "mw": 419.91 + }, + { + "smiles": "CCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 47877, + "name": "Compound_47877", + "mw": 332.27 + }, + { + "smiles": "CCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 47878, + "name": 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"C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)[C@@H]([C@H](C=C5)O)O", + "cid": 47886, + "name": "Compound_47886", + "mw": 312.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)C=C[C@H]([C@@H]5O)O", + "cid": 47887, + "name": "Compound_47887", + "mw": 312.37 + }, + { + "smiles": "CCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl", + "cid": 47888, + "name": "Compound_47888", + "mw": 416.43 + }, + { + "smiles": "C1=C(C(=C(C(=N1)C(=O)O)Cl)N)Cl", + "cid": 47889, + "name": "Compound_47889", + "mw": 207.02 + }, + { + "smiles": "C1CC2CC1C3C2C4C5C3C6C4C6C5", + "cid": 47890, + "name": "Compound_47890", + "mw": 186.3 + }, + { + "smiles": "CCCCCCC[N+]1=CC=CC(=C1)C=NO.[I-]", + "cid": 47891, + "name": "Compound_47891", + "mw": 348.23 + }, + { + "smiles": "C1CC1C=NO", + "cid": 47893, + "name": "Compound_47893", + "mw": 85.11 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O", + "cid": 47894, + "name": "Compound_47894", + "mw": 322.36 + }, + { + "smiles": 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"C1=CC=C(C=C1)C2=C(C3=C(N2)C=CC(=C3)Cl)SCC4N=NN=N4", + "cid": 47902, + "name": "Compound_47902", + "mw": 341.83 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C3=C(N2)C=C(C=C3)Cl)SCC4N=NN=N4", + "cid": 47903, + "name": "Compound_47903", + "mw": 341.83 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)SCC4=NNN=N4", + "cid": 47904, + "name": "Compound_47904", + "mw": 337.41 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4", + "cid": 47905, + "name": "Compound_47905", + "mw": 337.41 + }, + { + "smiles": "CC1=CC(=C(C=C1)C2=C(C3=CC=CC=C3N2)SCC4=NNN=N4)C", + "cid": 47906, + "name": "Compound_47906", + "mw": 335.44 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(C3=C(N2)C=CC(=C3)OC)SCC4=NNN=N4", + "cid": 47907, + "name": "Compound_47907", + "mw": 367.43 + }, + { + "smiles": "CC(C1=NNN=N1)SC2=C(NC3=CC=CC=C32)C4=CC=CC=C4", + "cid": 47908, + "name": "Compound_47908", + "mw": 321.41 + }, + { + "smiles": "CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl", + "cid": 47909, + "name": 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"CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O", + "cid": 47919, + "name": "Compound_47919", + "mw": 258.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)Cl)SC5=NNN=N5", + "cid": 47920, + "name": "Compound_47920", + "mw": 431.91 + }, + { + "smiles": "COC1=CC2=C(C=C1)NC(=C2SCC3=NNN=N3)C4=CC=CC=C4", + "cid": 47921, + "name": "Compound_47921", + "mw": 337.41 + }, + { + "smiles": "CC(=CCCC(=CC1OCCO1)C)C", + "cid": 47922, + "name": "Compound_47922", + "mw": 196.29 + }, + { + "smiles": "CC1C[C@@H]2[C@H](C([C@]3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)C=O", + "cid": 47924, + "name": "Compound_47924", + "mw": 453.62 + }, + { + "smiles": "C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]4C[C@H]5CCC6C([C@]5(C[C@H]4O3)C)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2)O", + "cid": 47925, + "name": "Compound_47925", + "mw": 589.75 + }, + { + "smiles": "C[C@@H]1C(C(=O)C2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C)O)O", + "cid": 47926, + "name": 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"Compound_47955", + "mw": 118.18 + }, + { + "smiles": "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(C(O4)CO)O)O)O)OC)OC", + "cid": 47956, + "name": "Compound_47956", + "mw": 535.62 + }, + { + "smiles": "CC(=O)OCC1C(C(C(C(O1)NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)SC)OC)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 47957, + "name": "Compound_47957", + "mw": 703.76 + }, + { + "smiles": "C(C(C(=O)O)NC(=O)CP(=O)([O-])[O-])C(=O)O.[Na+].[Na+]", + "cid": 47958, + "name": "Compound_47958", + "mw": 299.08 + }, + { + "smiles": "CCC1NC(=O)C2=CC=CC=C2O1", + "cid": 47959, + "name": "Compound_47959", + "mw": 177.2 + }, + { + "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=CC=C2O)C.[Cl-]", + "cid": 47960, + "name": "Compound_47960", + "mw": 327.85 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=CC=C2O)C", + "cid": 47961, + "name": "Compound_47961", + "mw": 291.39 + }, + { + "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=CC=C2S)C.[Cl-]", + "cid": 47962, + "name": "Compound_47962", + "mw": 343.92 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=CC=C2S)C", + "cid": 47963, + "name": "Compound_47963", + "mw": 307.46 + }, + { + "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O", + "cid": 47964, + "name": "Compound_47964", + "mw": 381.41 + }, + { + "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O", + "cid": 47965, + "name": "Compound_47965", + "mw": 363.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2C(C3=CC=C(C=C3)Cl)C4=C(C=CC5=CC=CC=C54)O)O", + "cid": 47966, + "name": "Compound_47966", + "mw": 410.9 + }, + { + "smiles": "C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3", + "cid": 47967, + "name": "Compound_47967", + "mw": 275.3 + }, + { + "smiles": "CC(=CCCC(C=CC1=CC2=C(C=C1)OCO2)O)C", + "cid": 47970, + "name": "Compound_47970", + "mw": 260.33 + }, + { + "smiles": "C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O", + "cid": 47971, + "name": "Compound_47971", + "mw": 277.32 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=C(C=CC(=C2)NC(=O)CCl)NC(=O)CCl", + "cid": 47972, + "name": "Compound_47972", + "mw": 369.27 + }, + { + "smiles": "BC#N.C1=CC=NC=C1", + "cid": 47973, + "name": "Compound_47973", + "mw": 117.95 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)O)O.C1=CC(=CN=C1)C(=O)N", + "cid": 47974, + "name": "Compound_47974", + "mw": 260.25 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCC3C(=O)O", + "cid": 47975, + "name": "Compound_47975", + "mw": 285.3 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C(=N)N)N", + "cid": 47976, + "name": "Compound_47976", + "mw": 251.29 + }, + { + "smiles": "C1=CC2=C(C=C1C(=N)N)NC(=N2)C=CC3=NC4=C(N3)C=C(C=C4)C(=N)N", + "cid": 47977, + "name": "Compound_47977", + "mw": 344.38 + }, + { + "smiles": "C1=CC2=C(C=C1C(=N)N)C=C(O2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N", + "cid": 47978, + "name": "Compound_47978", + "mw": 346.39 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N", + "cid": 47979, + "name": "Compound_47979", + "mw": 383.47 + }, + { + "smiles": "C1=C(C(=NC(=C1Cl)Cl)SP(=O)(O)O)Cl", + "cid": 47980, + "name": "Compound_47980", + "mw": 294.48 + }, + { + "smiles": "CC(C)N(CCON=C1CCCCCC1=CC2=CC=CC=C2)C(C)C", + "cid": 47982, + "name": "Compound_47982", + "mw": 342.53 + }, + { + "smiles": "CC[NH+](CC)CC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)C[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 47983, + "name": "Compound_47983", + "mw": 465.47 + }, + { + "smiles": "CCN(CC)CC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)CN(CC)CC", + "cid": 47984, + "name": "Compound_47984", + "mw": 392.54 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47985, + "name": "Compound_47985", + "mw": 671.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47986, + "name": "Compound_47986", + "mw": 598.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47987, + "name": "Compound_47987", + "mw": 685.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47988, + "name": "Compound_47988", + "mw": 612.73 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47989, + "name": "Compound_47989", + "mw": 699.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47990, + "name": "Compound_47990", + "mw": 626.76 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47991, + "name": "Compound_47991", + "mw": 713.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47992, + "name": "Compound_47992", + "mw": 640.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47993, + "name": "Compound_47993", + "mw": 727.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47994, + "name": "Compound_47994", + "mw": 654.81 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47995, + "name": "Compound_47995", + "mw": 741.76 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47996, + "name": "Compound_47996", + "mw": 668.84 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47997, + "name": "Compound_47997", + "mw": 755.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 47998, + "name": "Compound_47998", + "mw": 682.87 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 47999, + "name": "Compound_47999", + "mw": 769.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 48000, + "name": "Compound_48000", + "mw": 696.9 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4OCCCCCCCCCCOC5=CC=CC=C5[NH2+]C6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 48001, + "name": "Compound_48001", + "mw": 783.84 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4OCCCCCCCCCCOC5=CC=CC=C5NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 48002, + "name": "Compound_48002", + "mw": 710.92 + }, + { + "smiles": "CS(=O)(=O)NC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)NS(=O)(=O)C)[NH2+]C3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)N)[NH2+]C6=C7C=CC=C(C7=NC8=CC=CC=C86)C(=O)N.[Cl-].[Cl-]", + "cid": 48003, + "name": "Compound_48003", + "mw": 971.95 + }, + { + "smiles": "CS(=O)(=O)NC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)NS(=O)(=O)C)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)N)NC6=C7C=CC=C(C7=NC8=CC=CC=C86)C(=O)N", + "cid": 48004, + "name": "Compound_48004", + "mw": 899.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", + "cid": 48005, + "name": "Compound_48005", + "mw": 557.53 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48006, + "name": "Compound_48006", + "mw": 484.6 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", + "cid": 48007, + "name": "Compound_48007", + "mw": 571.55 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48008, + "name": "Compound_48008", + "mw": 498.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", + "cid": 48009, + "name": "Compound_48009", + "mw": 585.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48010, + "name": "Compound_48010", + "mw": 512.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", + "cid": 48011, + "name": "Compound_48011", + "mw": 599.61 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48012, + "name": "Compound_48012", + "mw": 526.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCCCOC3=CC=CC=C3[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Cl-].[Cl-]", + "cid": 48013, + "name": "Compound_48013", + "mw": 613.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCCCOC3=CC=CC=C3NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48014, + "name": "Compound_48014", + "mw": 540.71 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCS(=O)(=O)NC3=CC=C(C=C3)[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Br-].[Br-]", + "cid": 48015, + "name": "Compound_48015", + "mw": 709.51 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCS(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48016, + "name": "Compound_48016", + "mw": 547.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)[NH2+]CCCCCCS(=O)(=O)NC3=CC=C(C=C3)[NH2+]C4=C5C=CC=CC5=NC6=CC=CC=C64.[Br-].[Br-]", + "cid": 48017, + "name": "Compound_48017", + "mw": 737.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC=N2)NCCCCCCS(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC=CC5=NC6=CC=CC=C64", + "cid": 48018, + "name": "Compound_48018", + "mw": 575.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCCS(=O)(=O)NC4=CC=C(C=C4)[NH2+]C5=C6C=CC=CC6=NC7=CC=CC=C75.[Cl-].[Cl-]", + "cid": 48019, + "name": "Compound_48019", + "mw": 670.67 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCS(=O)(=O)NC4=CC=C(C=C4)NC5=C6C=CC=CC6=NC7=CC=CC=C75", + "cid": 48020, + "name": "Compound_48020", + "mw": 597.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]CCCCCCS(=O)(=O)NC4=CC=C(C=C4)[NH2+]C5=C6C=CC=CC6=NC7=CC=CC=C75.[Cl-].[Cl-]", + "cid": 48021, + "name": "Compound_48021", + "mw": 698.72 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCS(=O)(=O)NC4=CC=C(C=C4)NC5=C6C=CC=CC6=NC7=CC=CC=C75", + "cid": 48022, + "name": "Compound_48022", + "mw": 625.8 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=C(C=C4)NS(=O)(=O)CCCCS(=O)(=O)NC5=CC=C(C=C5)NC6=C7C=CC=CC7=[NH+]C8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 48023, + "name": "Compound_48023", + "mw": 825.84 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NS(=O)(=O)CCCCS(=O)(=O)NC5=CC=C(C=C5)NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 48024, + "name": "Compound_48024", + "mw": 752.92 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 48025, + "name": "Compound_48025", + "mw": 812.97 + }, + { + "smiles": "C1CCN(CC1)CCNC2=C(S(=O)(=O)C3=CC=CC=C32)Cl", + "cid": 48026, + "name": "Compound_48026", + "mw": 326.85 + }, + { + "smiles": "CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(CC(C3C2[C@@H](CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC", + "cid": 48027, + "name": "Compound_48027", + "mw": 521.05 + }, + { + "smiles": "CC[N+](C)(CC)CCS.[I-]", + "cid": 48028, + "name": "Compound_48028", + "mw": 275.2 + }, + { + "smiles": "COC1=C(C=CC(=C1)[NH2+]S(=O)(=O)CCCCCCS(=O)(=O)[NH2+]C2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86.[Cl-].[Cl-]", + "cid": 48030, + "name": "Compound_48030", + "mw": 913.95 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)OC)NC6=C7C=CC=CC7=NC8=CC=CC=C86", + "cid": 48031, + "name": "Compound_48031", + "mw": 841.03 + }, + { + "smiles": "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)OC)Cl", + "cid": 48032, + "name": "Compound_48032", + "mw": 399.97 + }, + { + "smiles": "CC(CN1CCCCC1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC", + "cid": 48033, + "name": "Compound_48033", + "mw": 352.48 + }, + { + "smiles": "C1CC2=C(C=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4", + "cid": 48034, + "name": "Compound_48034", + "mw": 254.33 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=C([C@H]([C@@H](C=C4)O)O)C5=CC=CC(=C53)C=C2", + "cid": 48035, + "name": "Compound_48035", + "mw": 286.33 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC=C(C2=CSC=C2)C3=CSC=C3", + "cid": 48037, + "name": "Compound_48037", + "mw": 355.53 + }, + { + "smiles": "CCCCCCCNCC", + "cid": 48038, + "name": "Compound_48038", + "mw": 143.27 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(C=CC(=C3O2)Cl)Cl)Cl)Cl", + "cid": 48039, + "name": "Compound_48039", + "mw": 305.97 + }, + { + "smiles": "CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC.Cl", + "cid": 48040, + "name": "Compound_48040", + "mw": 388.94 + }, + { + "smiles": "CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC", + "cid": 48041, + "name": "Compound_48041", + "mw": 352.48 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)[NH2+]C3=CC=NC4=CC=CC=C43)OC)[NH2+]C5=CC=NC6=CC=CC=C65.[Cl-].[Cl-]", + "cid": 48042, + "name": "Compound_48042", + "mw": 785.78 + }, + { + "smiles": "COC1=C(C=CC(=C1)NS(=O)(=O)CCCCS(=O)(=O)NC2=CC(=C(C=C2)NC3=CC=NC4=CC=CC=C43)OC)NC5=CC=NC6=CC=CC=C65", + "cid": 48043, + "name": "Compound_48043", + "mw": 712.85 + }, + { + "smiles": "CCOC(=O)C=CS(=O)(=O)C1=CC=C(C=C1)Cl", + "cid": 48044, + "name": "Compound_48044", + "mw": 274.73 + }, + { + "smiles": "CC(C)C1(OCCO1)OC", + "cid": 48045, + "name": "Compound_48045", + "mw": 146.19 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", + "cid": 48046, + "name": "Compound_48046", + "mw": 676.75 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48048, + "name": "Compound_48048", + "mw": 680.78 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC2=CC=C(C=C2)C[N+](C)(C)C(C)CCC3C(CCCC3(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48050, + "name": "Compound_48050", + "mw": 714.8 + }, + { + "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=C1N=CC=C3.[I-]", + "cid": 48052, + "name": "Compound_48052", + "mw": 413.33 + }, + { + "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", + "cid": 48054, + "name": "Compound_48054", + "mw": 397.52 + }, + { + "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.C1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 48055, + "name": "Compound_48055", + "mw": 457.62 + }, + { + "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.[Br-]", + "cid": 48057, + "name": "Compound_48057", + "mw": 380.36 + }, + { + "smiles": "CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", + "cid": 48058, + "name": "Compound_48058", + "mw": 411.55 + }, + { + "smiles": "C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]", + "cid": 48059, + "name": "Compound_48059", + "mw": 411.55 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3", + "cid": 48061, + "name": "Compound_48061", + "mw": 471.65 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", + "cid": 48062, + "name": "Compound_48062", + "mw": 471.65 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48063, + "name": "Compound_48063", + "mw": 807.03 + }, + { + "smiles": "C[N+](C)(C)C.C(C(=O)[O-])F.[Na+].[Cl-]", + "cid": 48065, + "name": "Compound_48065", + "mw": 209.62 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)C[N+](C)(C)CCCC[N+](C)(C)CC(C)CCC2=C(CCCC2(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 48066, + "name": "Compound_48066", + "mw": 873.36 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", + "cid": 48068, + "name": "Compound_48068", + "mw": 662.72 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48070, + "name": "Compound_48070", + "mw": 577.85 + }, + { + "smiles": "CC[N+](C)(CC)CCSCC[N+](C)(CC)CC.[Cl-].[Cl-]", + "cid": 48072, + "name": "Compound_48072", + "mw": 333.41 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", + "cid": 48073, + "name": "Compound_48073", + "mw": 648.7 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48075, + "name": "Compound_48075", + "mw": 652.73 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl.[Cl-]", + "cid": 48077, + "name": "Compound_48077", + "mw": 396.31 + }, + { + "smiles": "C1COCCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl", + "cid": 48078, + "name": "Compound_48078", + "mw": 359.85 + }, + { + "smiles": "C1CCC(CC1)C(C(=O)O)NC(=O)N(CCCl)N=O", + "cid": 48079, + "name": "Compound_48079", + "mw": 291.74 + }, + { + "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC=C(C=C2)OC3=CC=CC=C3", + "cid": 48080, + "name": "Compound_48080", + "mw": 419.91 + }, + { + "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3.[Cl-]", + "cid": 48081, + "name": "Compound_48081", + "mw": 410.0 + }, + { + "smiles": "CC(C)(CN1CCOCC1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3", + "cid": 48082, + "name": "Compound_48082", + "mw": 373.54 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", + "cid": 48083, + "name": "Compound_48083", + "mw": 367.92 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", + "cid": 48084, + "name": "Compound_48084", + "mw": 331.46 + }, + { + "smiles": "CC(C)(C[NH+]1CCOCC1)COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48085, + "name": "Compound_48085", + "mw": 403.95 + }, + { + "smiles": "CC(C)(CN1CCOCC1)COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48086, + "name": "Compound_48086", + "mw": 367.49 + }, + { + "smiles": "CC(=O)N(CCC1=CC=CC=C1)CCOC2=CC=CC=C2", + "cid": 48087, + "name": "Compound_48087", + "mw": 283.37 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", + "cid": 48088, + "name": "Compound_48088", + "mw": 419.91 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", + "cid": 48089, + "name": "Compound_48089", + "mw": 383.44 + }, + { + "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(CC=C)C1CCCCC1.[Cl-]", + "cid": 48090, + "name": "Compound_48090", + "mw": 359.98 + }, + { + "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC=C)C1CCCCC1", + "cid": 48091, + "name": "Compound_48091", + "mw": 323.52 + }, + { + "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC(=C)Br)C1=CC=CC=C1", + "cid": 48092, + "name": "Compound_48092", + "mw": 396.37 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 48093, + "name": "Compound_48093", + "mw": 383.96 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CC(=O)OCCCN2CCCCC2C", + "cid": 48094, + "name": "Compound_48094", + "mw": 347.5 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NCC[NH+]3CCOCC3.[Cl-]", + "cid": 48095, + "name": "Compound_48095", + "mw": 366.93 + }, + { + "smiles": "C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NCCN3CCOCC3", + "cid": 48096, + "name": "Compound_48096", + "mw": 330.47 + }, + { + "smiles": "CCC(=NC(=O)C)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48097, + "name": "Compound_48097", + "mw": 378.52 + }, + { + "smiles": "CCC(=NC(=O)C)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl", + "cid": 48098, + "name": "Compound_48098", + "mw": 413.0 + }, + { + "smiles": "CCC(=NC(=O)C)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48099, + "name": "Compound_48099", + "mw": 376.54 + }, + { + "smiles": "CCOCCN(CCC1=CC=CC=C1)C(=O)C", + "cid": 48100, + "name": "Compound_48100", + "mw": 235.33 + }, + { + "smiles": "CCN(CCCOC1=CC=CC=C1)C(=O)C", + "cid": 48101, + "name": "Compound_48101", + "mw": 221.3 + }, + { + "smiles": "CCN(C(C)C1=CC=CC=C1)C(=O)C", + "cid": 48102, + "name": "Compound_48102", + "mw": 191.27 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC3(O2)CCCC(C3)Cl.[Cl-]", + "cid": 48103, + "name": "Compound_48103", + "mw": 296.24 + }, + { + "smiles": "C1CCNC(C1)C2COC3(O2)CCCC(C3)Cl", + "cid": 48104, + "name": "Compound_48104", + "mw": 259.78 + }, + { + "smiles": "C1CC[NH2+]C(C1)C2COC3(O2)CCC(CC3)Cl.[Cl-]", + "cid": 48105, + "name": "Compound_48105", + "mw": 296.24 + }, + { + "smiles": "C1CCNC(C1)C2COC3(O2)CCC(CC3)Cl", + "cid": 48106, + "name": "Compound_48106", + "mw": 259.78 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48107, + "name": "Compound_48107", + "mw": 764.95 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)OC", + "cid": 48109, + "name": "Compound_48109", + "mw": 299.37 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2OC.[Cl-]", + "cid": 48110, + "name": "Compound_48110", + "mw": 327.85 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2OC", + "cid": 48111, + "name": "Compound_48111", + "mw": 291.39 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 48112, + "name": "Compound_48112", + "mw": 327.85 + }, + { + "smiles": "C1C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N", + "cid": 48113, + "name": "Compound_48113", + "mw": 223.27 + }, + { + "smiles": "CC1(C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N)C", + "cid": 48114, + "name": "Compound_48114", + "mw": 251.33 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", + "cid": 48115, + "name": "Compound_48115", + "mw": 416.01 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", + "cid": 48116, + "name": "Compound_48116", + "mw": 379.54 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", + "cid": 48117, + "name": "Compound_48117", + "mw": 373.92 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", + "cid": 48118, + "name": "Compound_48118", + "mw": 337.46 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2CC3=CC=CC=C31)C.[Cl-]", + "cid": 48119, + "name": "Compound_48119", + "mw": 373.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2CC3=CC=CC=C31)C", + "cid": 48120, + "name": "Compound_48120", + "mw": 337.46 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C.[Cl-]", + "cid": 48121, + "name": "Compound_48121", + "mw": 373.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C", + "cid": 48122, + "name": "Compound_48122", + "mw": 337.46 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C2C3=CC=CC=C3CC4=CC=CC=C24.[Cl-]", + "cid": 48123, + "name": "Compound_48123", + "mw": 373.88 + }, + { + "smiles": "C1COCCN1CCOC(=O)C2C3=CC=CC=C3CC4=CC=CC=C24", + "cid": 48124, + "name": "Compound_48124", + "mw": 337.42 + }, + { + "smiles": "CC1(CC(P(=O)(O1)N(C)C)(C)O)C", + "cid": 48125, + "name": "Compound_48125", + "mw": 207.21 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)C#N", + "cid": 48126, + "name": "Compound_48126", + "mw": 305.43 + }, + { + "smiles": "C1CCN(C1)CC2=C(C=CC(=C2)C3=CC=CC=C3)O", + "cid": 48127, + "name": "Compound_48127", + "mw": 253.35 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC(=C2)C3=CC=CC=C3)O", + "cid": 48128, + "name": "Compound_48128", + "mw": 267.37 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)C2=CC=CC=C2)O", + "cid": 48129, + "name": "Compound_48129", + "mw": 255.36 + }, + { + "smiles": "C[NH+](C)CCOC(=O)N.[Cl-]", + "cid": 48130, + "name": "Compound_48130", + "mw": 168.62 + }, + { + "smiles": "CN(C)CCOC(=O)N", + "cid": 48131, + "name": "Compound_48131", + "mw": 132.16 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C", + "cid": 48132, + "name": "Compound_48132", + "mw": 665.01 + }, + { + "smiles": "C1C(O1)C2=CC3=C(C=CC4=CC=CC=C43)C5=CC=CC=C52", + "cid": 48133, + "name": "Compound_48133", + "mw": 270.33 + }, + { + "smiles": "CC1=C2C=CC=CC2=C(C3=CC=CC=C13)C4CO4", + "cid": 48134, + "name": "Compound_48134", + "mw": 234.3 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH+](CCC2=CC=CC=C2)CCCl.[Cl-]", + "cid": 48135, + "name": "Compound_48135", + "mw": 324.29 + }, + { + "smiles": "C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCCl", + "cid": 48136, + "name": "Compound_48136", + "mw": 287.83 + }, + { + "smiles": "C1=CC=C(C=C1)CCC[NH+](CCCC2=CC=CC=C2)CCCl.[Cl-]", + "cid": 48137, + "name": "Compound_48137", + "mw": 352.35 + }, + { + "smiles": "C1=CC=C(C=C1)CCCN(CCCC2=CC=CC=C2)CCCl", + "cid": 48138, + "name": "Compound_48138", + "mw": 315.89 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC=C)C)C)C", + "cid": 48139, + "name": "Compound_48139", + "mw": 275.48 + }, + { + "smiles": "CC(=CCCC(=CCCC(=CCN(C)CC#CC1=CC=CC=C1)C)C)C", + "cid": 48141, + "name": "Compound_48141", + "mw": 349.56 + }, + { + "smiles": "CC[NH+](CC)CC[NH+]=C(C1=CC=C(C=C1)OC)N.[Cl-].[Cl-]", + "cid": 48142, + "name": "Compound_48142", + "mw": 322.28 + }, + { + "smiles": "CCN(CC)CCN=C(C1=CC=C(C=C1)OC)N", + "cid": 48143, + "name": "Compound_48143", + "mw": 249.36 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", + "cid": 48144, + "name": "Compound_48144", + "mw": 322.28 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C(=NCCN(C)C)N", + "cid": 48145, + "name": "Compound_48145", + "mw": 249.36 + }, + { + "smiles": "COC1=CC(=CC(=C1O)O)C=NO", + "cid": 48148, + "name": "Compound_48148", + "mw": 183.16 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC=C(C)C", + "cid": 48149, + "name": "Compound_48149", + "mw": 238.29 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(=CCC)C", + "cid": 48151, + "name": "Compound_48151", + "mw": 238.29 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CSC", + "cid": 48153, + "name": "Compound_48153", + "mw": 258.34 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC(C)CC", + "cid": 48154, + "name": "Compound_48154", + "mw": 240.3 + }, + { + "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)C)C", + "cid": 48156, + "name": "Compound_48156", + "mw": 210.23 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)N(C1=O)C)C(=CCC)C", + "cid": 48157, + "name": "Compound_48157", + "mw": 252.31 + }, + { + "smiles": "CCCCC=C(C)C1(C(=O)NC(=O)NC1=O)C", + "cid": 48158, + "name": "Compound_48158", + "mw": 238.29 + }, + { + "smiles": "CCCC=C(C)C1(C(=O)NC(=O)NC1=O)C", + "cid": 48159, + "name": "Compound_48159", + "mw": 224.26 + }, + { + "smiles": "CCCCC(C)C1(C(=O)NC(=O)NC1=O)C", + "cid": 48160, + "name": "Compound_48160", + "mw": 226.28 + }, + { + "smiles": "CC=C(C)C1(C(=O)NC(=O)NC1=O)C", + "cid": 48161, + "name": "Compound_48161", + "mw": 196.21 + }, + { + "smiles": "CCCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", + "cid": 48165, + "name": "Compound_48165", + "mw": 274.32 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCOC3=CC=CC=C3", + "cid": 48167, + "name": "Compound_48167", + "mw": 352.39 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCCOC3=CC=CC=C3", + "cid": 48169, + "name": "Compound_48169", + "mw": 366.42 + }, + { 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"C1CC[N+](C(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)(CC5=CC=CC=C5)O.[Cl-]", + "cid": 48180, + "name": "Compound_48180", + "mw": 451.99 + }, + { + "smiles": "CCOC(=O)C(CC[NH3+])C1=CC2=C(C=C1)OCO2.[Cl-]", + "cid": 48182, + "name": "Compound_48182", + "mw": 287.74 + }, + { + "smiles": "CCOC(=O)C(CCN)C1=CC2=C(C=C1)OCO2", + "cid": 48183, + "name": "Compound_48183", + "mw": 251.28 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(CC[NH3+])C(=O)O.[Cl-]", + "cid": 48184, + "name": "Compound_48184", + "mw": 259.69 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C(CCN)C(=O)O", + "cid": 48185, + "name": "Compound_48185", + "mw": 223.23 + }, + { + "smiles": "CC(C[NH3+])C(C1=CC=CC=C1)C(=O)O.[Cl-]", + "cid": 48186, + "name": "Compound_48186", + "mw": 229.71 + }, + { + "smiles": "CC(CN)C(C1=CC=CC=C1)C(=O)O", + "cid": 48187, + "name": "Compound_48187", + "mw": 193.25 + }, + { + "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=CC=C1.[Cl-]", + "cid": 48188, + "name": "Compound_48188", + "mw": 243.73 + }, + { + "smiles": "CCOC(=O)C(CCN)C1=CC=CC=C1", + "cid": 48189, + "name": "Compound_48189", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC[NH3+])C(=O)O.[Cl-]", + "cid": 48190, + "name": "Compound_48190", + "mw": 215.68 + }, + { + "smiles": "CC(C)(C)CC(=O)OCC[NH+]1CCOCC1.[Cl-]", + "cid": 48191, + "name": "Compound_48191", + "mw": 265.78 + }, + { + "smiles": "CC(C)(C)CC(=O)OCCN1CCOCC1", + "cid": 48192, + "name": "Compound_48192", + "mw": 229.32 + }, + { + "smiles": "CCOC(=O)C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48193, + "name": "Compound_48193", + "mw": 389.92 + }, + { + "smiles": "CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48194, + "name": "Compound_48194", + "mw": 353.46 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 48195, + "name": "Compound_48195", + "mw": 339.91 + }, + { + "smiles": "CCC(CC)(C(=O)N)SCC=CC", + "cid": 48196, + "name": "Compound_48196", + "mw": 201.33 + }, + { + "smiles": "CCC(CC)(C(=O)NC)SCC=CC", + "cid": 48197, 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{ + "smiles": "CCCSC(CC)(CC)C(=O)N", + "cid": 48207, + "name": "Compound_48207", + "mw": 189.32 + }, + { + "smiles": "CCC(CC)(C(=O)N(CC)CC)S(=O)(=O)CC", + "cid": 48208, + "name": "Compound_48208", + "mw": 263.4 + }, + { + "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(CC1=CC=CC=C1)C(C)OC(=O)C.[Cl-]", + "cid": 48209, + "name": "Compound_48209", + "mw": 413.99 + }, + { + "smiles": "CCN(CC)CC(C)(C)COC(=O)C(CC1=CC=CC=C1)C(C)OC(=O)C", + "cid": 48210, + "name": "Compound_48210", + "mw": 377.53 + }, + { + "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)Cl.[Cl-]", + "cid": 48211, + "name": "Compound_48211", + "mw": 278.18 + }, + { + "smiles": "CCOC(=O)C(CCN)C1=CC=C(C=C1)Cl", + "cid": 48212, + "name": "Compound_48212", + "mw": 241.72 + }, + { + "smiles": "C1=CC(=CC=C1C(CC[NH3+])C(=O)O)Cl.[Cl-]", + "cid": 48213, + "name": "Compound_48213", + "mw": 250.12 + }, + { + "smiles": "C1=CC(=CC=C1C(CCN)C(=O)O)Cl", + "cid": 48214, + "name": "Compound_48214", + "mw": 213.66 + }, + { + "smiles": "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)OC.[Cl-]", + "cid": 48215, + "name": "Compound_48215", + "mw": 273.76 + }, + { + "smiles": "CCOC(=O)C(CCN)C1=CC=C(C=C1)OC", + "cid": 48216, + "name": "Compound_48216", + "mw": 237.3 + }, + { + "smiles": "C1COCCN1CCC(CO)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48217, + "name": "Compound_48217", + "mw": 311.43 + }, + { + "smiles": "CCN(CCCCO)CCC1=CC=CC=C1", + "cid": 48218, + "name": "Compound_48218", + "mw": 221.34 + }, + { + "smiles": "CC(=NO)CCC1=CC=C(C=C1)N(C)C", + "cid": 48219, + "name": "Compound_48219", + "mw": 206.29 + }, + { + "smiles": "CCC(CC)(C(=O)NCC=C)SCC=C", + "cid": 48220, + "name": "Compound_48220", + "mw": 227.37 + }, + { + "smiles": "CCC(CC)(C(=O)NCC=C)SCC", + "cid": 48221, + "name": "Compound_48221", + "mw": 215.36 + }, + { + "smiles": "C1CCNC(=O)C(=NNC2=CC=CC=C2CC(=O)O)C1", + "cid": 48222, + "name": "Compound_48222", + "mw": 275.31 + }, + { + "smiles": "C1=CC(=C2C(=C1)C(=C(N2)C(=O)O)CCCN)CC(=O)O", + "cid": 48223, + "name": "Compound_48223", 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308.25 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=NCCN(C)C)N", + "cid": 48233, + "name": "Compound_48233", + "mw": 235.33 + }, + { + "smiles": "CCC(C(CC(C)[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C.[Cl-]", + "cid": 48234, + "name": "Compound_48234", + "mw": 432.0 + }, + { + "smiles": "CCC(C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C", + "cid": 48235, + "name": "Compound_48235", + "mw": 395.54 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]", + "cid": 48236, + "name": "Compound_48236", + "mw": 349.86 + }, + { + "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC", + "cid": 48237, + "name": "Compound_48237", + "mw": 313.4 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC[NH+]3CCOCC3.[Cl-]", + "cid": 48238, + "name": "Compound_48238", + "mw": 375.9 + }, + { + "smiles": "CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3", + "cid": 48239, + "name": "Compound_48239", + "mw": 339.44 + }, + { + "smiles": "CC(C)(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)[NH+]3CCOCC3.[Cl-]", + "cid": 48240, + "name": "Compound_48240", + "mw": 389.92 + }, + { + "smiles": "CC(C)(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)N3CCOCC3", + "cid": 48241, + "name": "Compound_48241", + "mw": 353.46 + }, + { + "smiles": "CC(CC1CCCC[NH+]1C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48242, + "name": "Compound_48242", + "mw": 387.95 + }, + { + "smiles": "CC(CC1CCCCN1C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48243, + "name": "Compound_48243", + "mw": 351.49 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48244, + "name": "Compound_48244", + "mw": 387.95 + }, + { + "smiles": "C[NH+]1CCCCC1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48245, + "name": "Compound_48245", + "mw": 373.92 + }, + { + "smiles": "CN1CCCCC1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48246, + "name": "Compound_48246", + "mw": 337.46 + }, + { + "smiles": "C1COCC[NH+]1CCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48247, + "name": "Compound_48247", + "mw": 389.92 + }, + { + "smiles": "C1COCCN1CCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48248, + "name": "Compound_48248", + "mw": 353.46 + }, + { + "smiles": "C[NH+]1CCC(CC1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48249, + "name": "Compound_48249", + "mw": 373.92 + }, + { + "smiles": "CN1CCC(CC1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48250, + "name": "Compound_48250", + "mw": 337.46 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", + "cid": 48251, + "name": "Compound_48251", + "mw": 406.32 + }, + { + "smiles": "C[NH+]1CCCCC1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48252, + "name": "Compound_48252", + "mw": 387.95 + }, + { + "smiles": "CN1CCCCC1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48253, + "name": "Compound_48253", + "mw": 351.49 + }, + { + "smiles": "C[NH+]1CCC(CC1)CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48254, + "name": "Compound_48254", + "mw": 387.95 + }, + { + "smiles": "CN1CCC(CC1)CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48255, + "name": "Compound_48255", + "mw": 351.49 + }, + { + "smiles": "C1COCC[NH+]1CCCCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48256, + "name": "Compound_48256", + "mw": 417.98 + }, + { + "smiles": "C1COCCN1CCCCCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48257, + "name": "Compound_48257", + "mw": 381.52 + }, + { + "smiles": "CC(CC1=CC=CC=[NH+]1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48258, + "name": "Compound_48258", + "mw": 367.88 + }, + { + "smiles": "CC(CC1=CC=CC=N1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48259, + "name": "Compound_48259", + "mw": 331.42 + }, + { + "smiles": "C1COCC[NH+]1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 48260, + "name": "Compound_48260", + "mw": 375.9 + }, + { + "smiles": "C1COCCN1CCCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48261, + "name": "Compound_48261", + "mw": 339.44 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCC3=CC=CC=[NH+]3.[Cl-]", 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"CC1CCCC([NH+]1CCCOC(=O)CC2=CC=C(C=C2)OC)C.[Cl-]", + "cid": 48270, + "name": "Compound_48270", + "mw": 355.91 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)CC2=CC=C(C=C2)OC)C", + "cid": 48271, + "name": "Compound_48271", + "mw": 319.45 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)CC2=CC=C(C=C2)OC.[Cl-]", + "cid": 48272, + "name": "Compound_48272", + "mw": 341.88 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)CC2=CC=C(C=C2)OC", + "cid": 48273, + "name": "Compound_48273", + "mw": 305.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)COC2=CC=CC=C2.[Cl-]", + "cid": 48274, + "name": "Compound_48274", + "mw": 327.85 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)CC2=CC=CC=C2", + "cid": 48275, + "name": "Compound_48275", + "mw": 283.37 + }, + { + "smiles": "CC1CCCC([NH+]1CCCOC(=O)CC2=CC=CC=C2)C.[Cl-]", + "cid": 48276, + "name": "Compound_48276", + "mw": 325.88 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)CC2=CC=CC=C2)C", + "cid": 48277, + "name": "Compound_48277", + "mw": 289.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)CC2=CC=CC=C2.[Cl-]", + "cid": 48278, + "name": "Compound_48278", + "mw": 311.85 + }, + { + "smiles": "COC1=C(C=CC(=C1)CC(C(=O)O)N)N(CCCl)CCCl", + "cid": 48279, + "name": "Compound_48279", + "mw": 335.23 + }, + { + "smiles": "CC1CCCC(C1CCC(C)CC[N+](C)(C)N(C(=O)C)[N+](C)(C)CCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48281, + "name": "Compound_48281", + "mw": 634.91 + }, + { + "smiles": "CCCCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[Br-]", + "cid": 48283, + "name": "Compound_48283", + "mw": 423.44 + }, + { + "smiles": "CCCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[Br-]", + "cid": 48285, + "name": "Compound_48285", + "mw": 409.41 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC=C)C(=O)C.[Br-]", + "cid": 48287, + "name": "Compound_48287", + "mw": 379.34 + }, + { + "smiles": "CC[N+](C)(CCCl)CC1=CC=CC=C1.COS(=O)(=O)[O-]", + "cid": 48289, + "name": "Compound_48289", + "mw": 323.84 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC3=CC=CC=C3)C(=O)C.[Cl-]", + "cid": 48291, + "name": "Compound_48291", + "mw": 384.95 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C2=CC=CC=C2C=C1)C[N+](C)(C)CC3=CC=CC=C3.[Br-]", + "cid": 48293, + "name": "Compound_48293", + "mw": 443.39 + }, + { + "smiles": "CCCC[N+](C)(C)CC(C)C1=C2C=CC=CN2C(=C1C)C(=O)C.[I-]", + "cid": 48297, + "name": "Compound_48297", + "mw": 442.39 + }, + { + "smiles": "CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C.[Br-]", + "cid": 48299, + "name": "Compound_48299", + "mw": 373.34 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC#CC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48301, + "name": "Compound_48301", + "mw": 573.82 + }, + { + "smiles": "CCC(CC)C1=CC(=C(C(=C1)Cl)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl)C(CC)CC.[Cl-]", + "cid": 48303, + "name": "Compound_48303", + "mw": 545.04 + }, + { + "smiles": "CC1=CC(=CC(=C1Cl)C)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 48305, + "name": "Compound_48305", + "mw": 432.82 + }, 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"name": "Compound_48319", + "mw": 402.38 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1C(C)C[N+](C)(C)CC3=C(C=C(C=C3)Cl)Cl)C(=O)C.[Cl-]", + "cid": 48321, + "name": "Compound_48321", + "mw": 453.84 + }, + { + "smiles": "CC[N+](C)(CC)CC(C)(C)COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.COS(=O)(=O)[O-]", + "cid": 48323, + "name": "Compound_48323", + "mw": 495.64 + }, + { + "smiles": "CC[N+](C)(CC)CC(C)(C)COC(=O)C(CC(=C)Br)C1=CC=CC=C1.COS(=O)(=O)[O-]", + "cid": 48325, + "name": "Compound_48325", + "mw": 522.5 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2.[I-]", + "cid": 48327, + "name": "Compound_48327", + "mw": 445.38 + }, + { + "smiles": "CC[N+](C)(CC)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 48329, + "name": "Compound_48329", + "mw": 575.77 + }, + { + "smiles": "CC[N+](C)(CC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", + "cid": 48331, + "name": "Compound_48331", + "mw": 346.27 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OCC)C)C.[I-]", + "cid": 48333, + "name": "Compound_48333", + "mw": 514.4 + }, + { + "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl", + "cid": 48335, + "name": "Compound_48335", + "mw": 489.44 + }, + { + "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC(=C(C(=C3)OC)OC)OC)O", + "cid": 48336, + "name": "Compound_48336", + "mw": 416.52 + }, + { + "smiles": "C=CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 48337, + "name": "Compound_48337", + "mw": 246.18 + }, + { + "smiles": "C=CCN(CCCl)CC1=CC=CC=C1", + "cid": 48338, + "name": "Compound_48338", + "mw": 209.72 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48339, + "name": "Compound_48339", + "mw": 324.25 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCCl)CC(=O)C2=CC=CC=C2", + "cid": 48340, + "name": "Compound_48340", + "mw": 287.79 + }, + { + "smiles": "C[NH+](CC1=CC=CC=C1)CC(=C)Br.[Cl-]", + "cid": 48341, + "name": "Compound_48341", + "mw": 276.6 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(=C)Br", + "cid": 48342, + "name": "Compound_48342", + "mw": 240.14 + }, + { + "smiles": "CC[NH+](CCCl)CC1=C(C=C(C=C1C(C)(C)C)C)C.[Cl-]", + "cid": 48343, + "name": "Compound_48343", + "mw": 318.33 + }, + { + "smiles": "CCN(CCCl)CC1=C(C=C(C=C1C(C)(C)C)C)C", + "cid": 48344, + "name": "Compound_48344", + "mw": 281.87 + }, + { + "smiles": "CCCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 48345, + "name": "Compound_48345", + "mw": 262.22 + }, + { + "smiles": "CCCCN(CCCl)CC1=CC=CC=C1", + "cid": 48346, + "name": "Compound_48346", + "mw": 225.76 + }, + { + "smiles": "CCCCCCCCCCCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 48347, + "name": "Compound_48347", + "mw": 374.44 + }, + { + "smiles": "CCCCCCCCCCCCN(CCCl)CC1=CC=CC=C1", + "cid": 48348, + "name": "Compound_48348", + "mw": 337.98 + }, + { + "smiles": "CC[NH+](CCCl)CC1=CC=C(C=C1)C(C)C.[Cl-]", + "cid": 48349, + "name": "Compound_48349", + "mw": 276.25 + }, + { + "smiles": "CCN(CCCl)CC1=CC=C(C=C1)C(C)C", 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"COCCOCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 48359, + "name": "Compound_48359", + "mw": 308.25 + }, + { + "smiles": "COCCOCCN(CCCl)CC1=CC=CC=C1", + "cid": 48360, + "name": "Compound_48360", + "mw": 271.79 + }, + { + "smiles": "CCC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 48361, + "name": "Compound_48361", + "mw": 248.2 + }, + { + "smiles": "CCCN(CCCl)CC1=CC=CC=C1", + "cid": 48362, + "name": "Compound_48362", + "mw": 211.74 + }, + { + "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CC2=CC=CC=C2", + "cid": 48363, + "name": "Compound_48363", + "mw": 401.5 + }, + { + "smiles": "CCN(CC=C(C)CCC=C(C)CCC=C(C)C)CC1=CC2=C(C=C1)OCO2", + "cid": 48364, + "name": "Compound_48364", + "mw": 383.58 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 48366, + "name": "Compound_48366", + "mw": 260.2 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)NC(=O)N", + "cid": 48367, + "name": "Compound_48367", + "mw": 193.21 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)N4CCCC4", + "cid": 48368, + "name": "Compound_48368", + "mw": 448.52 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=CC=C3C(=O)O", + "cid": 48370, + "name": "Compound_48370", + "mw": 335.36 + }, + { + "smiles": "CCN(C1=CC=C(C=C1)OCC)C(=O)C", + "cid": 48371, + "name": "Compound_48371", + "mw": 207.27 + }, + { + "smiles": "CC(=O)C1=CC(=C(C(=C1)OC)OCC=C)OC", + "cid": 48372, + "name": "Compound_48372", + "mw": 236.27 + }, + { + "smiles": "CC(=O)C1=CC2=C(C(=C1)OC)OCO2", + "cid": 48373, + "name": "Compound_48373", + "mw": 194.19 + }, + { + "smiles": "COC1=C(C=CC(=C1)C(=O)C(O)O)O", + "cid": 48374, + "name": "Compound_48374", + "mw": 198.17 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CC=N3.Cl.Cl", + "cid": 48375, + "name": "Compound_48375", + "mw": 445.35 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CC=N3", + "cid": 48376, + "name": "Compound_48376", + "mw": 372.43 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)NC)[N+](=C2C=C1NC)C.[N+](=O)([O-])[O-]", + "cid": 48377, + "name": "Compound_48377", + "mw": 342.4 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)NC)NC.Cl.Cl", + "cid": 48381, + "name": "Compound_48381", + "mw": 351.41 + }, + { + "smiles": "CC(CC12CC3CC(C1)CC(C3)(C2)CC(C)NC)NC", + "cid": 48382, + "name": "Compound_48382", + "mw": 278.48 + }, + { + "smiles": "CC(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Sb+3]", + "cid": 48383, + "name": "Compound_48383", + "mw": 446.99 + }, + { + "smiles": "CCOC(=O)C(CC[NH3+])C1=CC(=C(C=C1)C)C.[Cl-]", + "cid": 48384, + "name": "Compound_48384", + "mw": 271.79 + }, + { + "smiles": "CCOC(=O)C(CCN)C1=CC(=C(C=C1)C)C", + "cid": 48385, + "name": "Compound_48385", + "mw": 235.33 + }, + { + "smiles": "CCC(CC)(C(=O)NC)SCC=C", + "cid": 48386, + "name": "Compound_48386", + "mw": 201.33 + }, + { + "smiles": "CN1CCCCCC1COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 48387, + "name": "Compound_48387", + "mw": 337.46 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)Cl)CC", + "cid": 48393, + "name": "Compound_48393", + "mw": 294.74 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=CC2=CC=CC=C2", + "cid": 48395, + "name": "Compound_48395", + "mw": 272.3 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCC2CCCCC2", + "cid": 48399, + "name": "Compound_48399", + "mw": 266.34 + }, + { + "smiles": "C1CCC(CC1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3", + "cid": 48401, + "name": "Compound_48401", + "mw": 342.44 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CC=C2CCCCC2", + "cid": 48402, + "name": "Compound_48402", + "mw": 278.35 + }, + { + "smiles": "CC1(C(=O)NC(=O)NC1=O)CC=C2CCCCC2", + "cid": 48403, + "name": "Compound_48403", + "mw": 250.3 + }, + { + "smiles": "C1CCC(=CCC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3)CC1", + "cid": 48404, + "name": "Compound_48404", + "mw": 312.37 + }, + { + "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)C2CCCCC2)C", + "cid": 48405, + "name": "Compound_48405", + "mw": 278.35 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", + "cid": 48406, + "name": "Compound_48406", + "mw": 236.27 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C2CCC=C2", + "cid": 48408, + "name": "Compound_48408", + "mw": 250.3 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", + "cid": 48409, + "name": "Compound_48409", + "mw": 264.32 + }, + { + "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)C2CCC=C2", + "cid": 48411, + "name": "Compound_48411", + "mw": 248.28 + }, + { + "smiles": "CC(=C)C1(C(=O)NC(=O)N(C1=O)C)C2CCC=C2", + "cid": 48413, + "name": "Compound_48413", + "mw": 248.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2CCCC2", + "cid": 48417, + "name": "Compound_48417", + "mw": 224.26 + }, + { + "smiles": "C1CCC(C1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3", + "cid": 48419, + "name": "Compound_48419", + "mw": 328.41 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC=C2CCCC2", + "cid": 48420, + "name": "Compound_48420", + "mw": 250.3 + }, + { + "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)C2CCCC2", + "cid": 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348.49 + }, + { + "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 48589, + "name": "Compound_48589", + "mw": 236.27 + }, + { + "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)CC=C(C)C)C", + "cid": 48590, + "name": "Compound_48590", + "mw": 264.32 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCC2(C(=O)NC(=O)NC2=O)CCCOC3=CC=CC=C3", + "cid": 48592, + "name": "Compound_48592", + "mw": 396.44 + }, + { + "smiles": "C=C(CC1(C(=O)NC(=O)NC1=O)C2CCC=C2)Br", + "cid": 48593, + "name": "Compound_48593", + "mw": 313.15 + }, + { + "smiles": "CN1C(=O)C(C(=O)NC1=O)(CC(=C)Br)C2CCC=C2", + "cid": 48594, + "name": "Compound_48594", + "mw": 327.18 + }, + { + "smiles": "CC(=C)CC1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 48596, + "name": "Compound_48596", + "mw": 301.14 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(=O)C(CC)(CC)Br)C2=CC=CC=C2", + "cid": 48597, + "name": "Compound_48597", + "mw": 409.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)Br)CC", + "cid": 48598, + "name": "Compound_48598", + "mw": 339.19 + }, + { + "smiles": "CC(C)NC(=O)C1=CC=C(C=C1)C[N+](=NC)[O-]", + "cid": 48599, + "name": "Compound_48599", + "mw": 235.29 + }, + { + "smiles": "C1CCCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCCC3.Cl.Cl", + "cid": 48600, + "name": "Compound_48600", + "mw": 495.53 + }, + { + "smiles": "C1CCCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCCC3", + "cid": 48601, + "name": "Compound_48601", + "mw": 422.61 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC=C3C.Cl.Cl", + "cid": 48602, + "name": "Compound_48602", + "mw": 483.44 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC=C3C", + "cid": 48603, + "name": "Compound_48603", + "mw": 410.51 + }, + { + "smiles": "CCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCC.Cl.Cl", + "cid": 48604, + "name": "Compound_48604", + "mw": 415.4 + }, + { + "smiles": "CCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCC", + "cid": 48605, + "name": "Compound_48605", + "mw": 342.48 + }, + { + "smiles": "C1CC1C(=O)OCCN2CCN(CC2)CCOC(=O)C3CC3.Cl.Cl", + "cid": 48606, + "name": "Compound_48606", + "mw": 383.32 + }, + { + "smiles": "C1CC1C(=O)OCCN2CCN(CC2)CCOC(=O)C3CC3", + "cid": 48607, + "name": "Compound_48607", + "mw": 310.39 + }, + { + "smiles": "C1CC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCC3.Cl.Cl", + "cid": 48608, + "name": "Compound_48608", + "mw": 411.37 + }, + { + "smiles": "C1CC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCC3", + "cid": 48609, + "name": "Compound_48609", + "mw": 338.45 + }, + { + "smiles": "C1CCC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCC3.Cl.Cl", + "cid": 48610, + "name": "Compound_48610", + "mw": 439.42 + }, + { + "smiles": "C1CCC(C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCC3", + "cid": 48611, + "name": "Compound_48611", + "mw": 366.5 + }, + { + "smiles": "C1CCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCC3.Cl.Cl", + "cid": 48612, + "name": "Compound_48612", + "mw": 467.48 + }, + { + "smiles": "C1CCC(CC1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3CCCCC3", + "cid": 48613, + "name": "Compound_48613", + "mw": 394.56 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC(=C3)C.Cl.Cl", + "cid": 48614, + "name": "Compound_48614", + "mw": 483.44 + }, + { + "smiles": "CC1=CC(=CC=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC(=C3)C", + "cid": 48615, + "name": "Compound_48615", + "mw": 410.51 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=C(C=C3)C.Cl.Cl", + "cid": 48616, + "name": "Compound_48616", + "mw": 483.44 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=C(C=C3)C", + "cid": 48617, + "name": "Compound_48617", + "mw": 410.51 + }, + { + "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C=C)C", + "cid": 48619, + "name": "Compound_48619", + "mw": 344.5 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)CSCCC(C(=O)O)N)C=CC4=CC=CC=C42", + "cid": 48620, + "name": "Compound_48620", + "mw": 389.52 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]", + "cid": 48621, + "name": "Compound_48621", + "mw": 466.07 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3", + "cid": 48622, + "name": "Compound_48622", + "mw": 429.6 + }, + { + "smiles": "COC(=O)COCCOCCOC=C", + "cid": 48623, + "name": "Compound_48623", + "mw": 204.22 + }, + { + "smiles": "CC1=CC=C(C=C1)C[N+](C)(C)CC(C)C2=C3C=CC=CN3C(=C2C)C(=O)C.[Cl-]", + "cid": 48624, + "name": "Compound_48624", + "mw": 398.98 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48626, + "name": "Compound_48626", + "mw": 782.83 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCOCCOCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48628, + "name": "Compound_48628", + "mw": 637.91 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", + "cid": 48630, + "name": "Compound_48630", + "mw": 704.81 + }, + { + "smiles": "CCC1(CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)CC)C)C)C.[Br-].[Br-]", + "cid": 48632, + "name": "Compound_48632", + "mw": 722.86 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)CC(C)C)C)(C)CC(C)C.[Br-].[Br-]", + "cid": 48634, + "name": "Compound_48634", + "mw": 778.97 + }, + { + "smiles": "CC1CCCC(C1CCC(C)CCCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48636, + "name": "Compound_48636", + "mw": 863.13 + }, + { + "smiles": "CC1CCCC(C1CC(C)C[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CC(C)CC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48638, + "name": "Compound_48638", + "mw": 720.01 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)CCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]", + "cid": 48640, + "name": "Compound_48640", + "mw": 718.83 + }, + { + "smiles": "CC1CCCC(C1CCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48642, + "name": "Compound_48642", + "mw": 722.86 + }, + { + "smiles": "CC1CCCC(C1CCC(C)CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48644, + "name": "Compound_48644", + "mw": 778.97 + }, + { + "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)CCCC(C)C.[Br-].[Br-]", + "cid": 48646, + "name": "Compound_48646", + "mw": 839.11 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](C)(C)C)C(C)C)O.[Br-]", + "cid": 48650, + "name": "Compound_48650", + "mw": 288.23 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=C(C=C1)OC)O.[Br-]", + "cid": 48652, + "name": "Compound_48652", + "mw": 262.15 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC(=C1)OC)O.[Br-]", + "cid": 48654, + "name": "Compound_48654", + "mw": 262.15 + }, + { + "smiles": "C[N+](C)(C)C1=C(C=CC(=C1)O)OC.[Br-]", + "cid": 48656, + "name": "Compound_48656", + "mw": 262.15 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C=CC=C1OC)[N+](C)(C)C.[I-]", + "cid": 48658, + "name": "Compound_48658", + "mw": 380.23 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C2=CC=CC=C2C=C1)C[N+](C)(C)C.[Br-]", + "cid": 48660, + "name": "Compound_48660", + "mw": 367.29 + }, + { + "smiles": "C[N+](C)(C)CCC1=CC(=CC=C1)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 48662, + "name": "Compound_48662", + "mw": 408.37 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)N=NC2=CC=CC=C2.[I-]", + "cid": 48663, + "name": "Compound_48663", + "mw": 454.31 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C.[Br-]", + "cid": 48665, + "name": "Compound_48665", + "mw": 303.2 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=C(C=CC=N1)OC(=O)N(C)C.[Br-]", + "cid": 48667, + "name": "Compound_48667", + "mw": 360.3 + }, + { + "smiles": "CC(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", + "cid": 48669, + "name": "Compound_48669", + "mw": 289.17 + }, + { + "smiles": "C[N+](C)(C)CC1=C(C=CC=N1)OC(=O)C2=CC=CC=C2.[Br-]", + "cid": 48671, + "name": "Compound_48671", + "mw": 351.24 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", + "cid": 48673, + "name": "Compound_48673", + "mw": 374.32 + }, + { + "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)C[N+](C)(C)C.[Br-]", + "cid": 48675, + "name": "Compound_48675", + "mw": 318.21 + }, + { + "smiles": "C[N+](C)(C)CC1=C(C=CC=N1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]", + "cid": 48677, + "name": "Compound_48677", + "mw": 441.37 + }, + { + "smiles": "CC1=CC=C(C=C1)N(C)C(=O)OC2=C(N=CC=C2)C[N+](C)(C)C.[Br-]", + "cid": 48679, + "name": "Compound_48679", + "mw": 394.31 + }, + { + "smiles": "CN(C)C(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]", + "cid": 48681, + "name": "Compound_48681", + "mw": 586.62 + }, + { + "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C.[Br-]", + "cid": 48683, + "name": "Compound_48683", + "mw": 429.44 + }, + { + "smiles": "CC1=CC(=CC(=C1)O)[N+](C)(C)C.[Br-]", + "cid": 48685, + "name": "Compound_48685", + "mw": 246.15 + }, + { + "smiles": "CC1=C(C=C(C=C1)O)[N+](C)(C)C.[Br-]", + "cid": 48687, + "name": "Compound_48687", + "mw": 246.15 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC(C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)O)(C)C.[Cl-].[Cl-]", + "cid": 48689, + "name": "Compound_48689", + "mw": 579.83 + }, + { + "smiles": "CN(C)C(=O)SC1=CC=CC(=C1)[N+](C)(C)C.[I-]", + "cid": 48691, + "name": "Compound_48691", + "mw": 366.27 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Br-].[Br-]", + "cid": 48693, + "name": "Compound_48693", + "mw": 722.86 + }, + { + "smiles": "CC[N+](C)(CC)CCCCC[N+](C)(CC)CC.[Br-].[Br-]", + "cid": 48695, + "name": "Compound_48695", + "mw": 404.27 + }, + { + "smiles": "C[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)Cl.[Cl-]", + "cid": 48697, + "name": "Compound_48697", + "mw": 306.24 + }, + { + "smiles": "CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)Cl", + "cid": 48698, + "name": "Compound_48698", + "mw": 269.77 + }, + { + "smiles": "CC1=CC2=C(C[C@H]3C4=C(CC[NH+]3C)C=CC=C24)C=C1.[Cl-]", + "cid": 48699, + "name": "Compound_48699", + "mw": 285.82 + }, + { + "smiles": "CC1=CC2=C(C[C@H]3C4=C(CCN3C)C=CC=C24)C=C1", + "cid": 48700, + "name": "Compound_48700", + "mw": 249.36 + }, + { + "smiles": "C[NH+]1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)C(F)(F)F.[Cl-]", + "cid": 48701, + "name": "Compound_48701", + "mw": 339.79 + }, + { + "smiles": "CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C=C(C=C4)C(F)(F)F", + "cid": 48702, + "name": "Compound_48702", + "mw": 303.33 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC.[Cl-]", + "cid": 48703, + "name": "Compound_48703", + "mw": 377.87 + }, + { + "smiles": "CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC", + "cid": 48704, + "name": "Compound_48704", + "mw": 341.41 + }, + { + "smiles": "C(CCl)O[As](OCCCl)Cl", + "cid": 48705, + "name": "Compound_48705", + "mw": 269.39 + }, + { + "smiles": "C1=COC(=C1)[As](Cl)Cl", + "cid": 48706, + "name": "Compound_48706", + "mw": 212.89 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC(=O)O)C(=O)O", + "cid": 48708, + "name": "Compound_48708", + "mw": 263.2 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1C3CCCC3)C4=CC(=CC=C4)O.[Cl-]", + "cid": 48709, + "name": "Compound_48709", + "mw": 321.89 + }, + { + "smiles": "CC1C2(CCCC(C2)N1C3CCCC3)C4=CC(=CC=C4)O", + "cid": 48710, + "name": "Compound_48710", + "mw": 285.43 + }, + { + "smiles": "CCC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC.[Br-]", + "cid": 48711, + "name": "Compound_48711", + "mw": 340.31 + }, + { + "smiles": "CCC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC", + "cid": 48712, + "name": "Compound_48712", + "mw": 259.39 + }, + { + "smiles": "CC1C2CCC(C2(C)C)NC1=O.Cl", + "cid": 48713, + "name": "Compound_48713", + "mw": 203.71 + }, + { + "smiles": "CC1C2CCC(C2(C)C)NC1=O", + "cid": 48714, + "name": "Compound_48714", + "mw": 167.25 + }, + { + "smiles": "CC1C2=C3C(=C(NC3=CC=C2)CN4CCCCC4)CCN1", + "cid": 48715, + "name": "Compound_48715", + "mw": 283.42 + }, + { + "smiles": "CC1CC(CCC(=O)N1)(C)C.Cl", + "cid": 48716, + "name": "Compound_48716", + "mw": 191.7 + }, + { + "smiles": "CC1CC(CCC(=O)N1)(C)C", + "cid": 48717, + "name": "Compound_48717", + "mw": 155.24 + }, + { + "smiles": "CCCC1(CN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)OC", + "cid": 48718, + "name": "Compound_48718", + "mw": 324.47 + }, + { + "smiles": "CC1(CNC1)C2=CC(=CC=C2)OC", + "cid": 48719, + "name": "Compound_48719", + "mw": 177.25 + }, + { + "smiles": "CCCCCC1(CNC1)C2=CC(=CC=C2)OC", + "cid": 48720, + "name": "Compound_48720", + "mw": 233.36 + }, + { + "smiles": "CCC(CC)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 48721, + "name": "Compound_48721", + "mw": 266.34 + }, + { + "smiles": "CCC(CC)CC1(C(=O)NC(=O)NC1=O)CC", + "cid": 48723, + "name": "Compound_48723", + "mw": 240.3 + }, + { + "smiles": "CCC(CC)CSCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 48725, + "name": "Compound_48725", + "mw": 286.4 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)SCC", + "cid": 48727, + "name": "Compound_48727", + "mw": 244.32 + }, + { + "smiles": "CCCCCC(CC)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 48729, + "name": "Compound_48729", + "mw": 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48748, + "name": "Compound_48748", + "mw": 254.33 + }, + { + "smiles": "CCCCCCSCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 48750, + "name": "Compound_48750", + "mw": 286.4 + }, + { + "smiles": "CCC1(C(=O)NC(=NC1=O)N)CC=C(C)C", + "cid": 48751, + "name": "Compound_48751", + "mw": 223.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C=C(C)C", + "cid": 48752, + "name": "Compound_48752", + "mw": 210.23 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)COCC(C)C", + "cid": 48753, + "name": "Compound_48753", + "mw": 242.27 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C", + "cid": 48754, + "name": "Compound_48754", + "mw": 226.28 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC(C)C", + "cid": 48755, + "name": "Compound_48755", + "mw": 288.35 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCC(C)C", + "cid": 48757, + "name": "Compound_48757", + "mw": 258.34 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C=CC(C)C", + "cid": 48758, + "name": "Compound_48758", + "mw": 224.26 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)OCCC(C)C", + "cid": 48759, + "name": "Compound_48759", + "mw": 270.33 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CCC(C)C", + "cid": 48762, + "name": "Compound_48762", + "mw": 302.37 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(C)SCCC(C)C", + "cid": 48764, + "name": "Compound_48764", + "mw": 286.4 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCCC(C)C", + "cid": 48768, + "name": "Compound_48768", + "mw": 272.37 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=C)C", + "cid": 48771, + "name": "Compound_48771", + "mw": 196.21 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)C(=C)C", + "cid": 48772, + "name": "Compound_48772", + "mw": 210.23 + }, + { + "smiles": "CCN1C(=O)C(C(=O)NC1=O)(C)C(C)C", + "cid": 48775, + "name": "Compound_48775", + "mw": 212.25 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C)CSC(C)C", + "cid": 48777, + "name": "Compound_48777", + "mw": 258.34 + }, + { + "smiles": "CCC(C1(C(=O)NC(=O)NC1=O)CC)SC(C)C", + "cid": 48779, + "name": 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"smiles": "CCC1(C(=O)NC(=O)NC1=O)CCCC(C)C", + "cid": 48811, + "name": "Compound_48811", + "mw": 240.3 + }, + { + "smiles": "CCCSCC1(C(=O)NC(=O)N(C1=O)C)CC", + "cid": 48814, + "name": "Compound_48814", + "mw": 258.34 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC3=CC=CC=C32", + "cid": 48815, + "name": "Compound_48815", + "mw": 282.3 + }, + { + "smiles": "CN(C)CC12CC3CC(C1)CC(C3)C2Br.CN(C)CC12CC3CC(C1)CC(C3)C2Br.O.Cl.Cl", + "cid": 48816, + "name": "Compound_48816", + "mw": 635.4 + }, + { + "smiles": "CN(C)CC12CC3CC(C1)CC(C3)C2Br", + "cid": 48817, + "name": "Compound_48817", + "mw": 272.23 + }, + { + "smiles": "CN(CC=C)N=NC1=CC=C(C=C1)C(=O)N", + "cid": 48819, + "name": "Compound_48819", + "mw": 218.26 + }, + { + "smiles": "CN(C)N=NC1=CC(=CC(=C1)C#N)C#N", + "cid": 48820, + "name": "Compound_48820", + "mw": 199.22 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2", + "cid": 48821, + "name": "Compound_48821", + "mw": 260.29 + }, + { + "smiles": 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"CC1CCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCC2C(C)C)C)C(C)C.[Br-].[Br-]", + "cid": 48832, + "name": "Compound_48832", + "mw": 694.81 + }, + { + "smiles": "CC1CCCC(C1CCC(C)[N+](C)(C)CC(=O)NCCNC(=O)C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]", + "cid": 48834, + "name": "Compound_48834", + "mw": 663.9 + }, + { + "smiles": "CCN(C)C(C)C1COC2=CC=CC=C2O1", + "cid": 48836, + "name": "Compound_48836", + "mw": 221.3 + }, + { + "smiles": "CC(C)NC(C)C1COC2=CC=CC=C2O1", + "cid": 48837, + "name": "Compound_48837", + "mw": 221.3 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)NC", + "cid": 48838, + "name": "Compound_48838", + "mw": 193.25 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCN(CC3)C", + "cid": 48839, + "name": "Compound_48839", + "mw": 262.35 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)NCC(C)(C)C", + "cid": 48840, + "name": "Compound_48840", + "mw": 249.35 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCCCC3", + "cid": 48841, + "name": "Compound_48841", + "mw": 247.34 + }, + { + "smiles": "CCCNC(C)C1COC2=CC=CC=C2O1", + "cid": 48842, + "name": "Compound_48842", + "mw": 221.3 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCCC3", + "cid": 48843, + "name": "Compound_48843", + "mw": 233.31 + }, + { + "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.Cl", + "cid": 48844, + "name": "Compound_48844", + "mw": 390.91 + }, + { + "smiles": "CCN(CC)CCNC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 48845, + "name": "Compound_48845", + "mw": 354.45 + }, + { + "smiles": "CC(=O)NC1=CC=CC(=C1)C(=O)O", + "cid": 48847, + "name": "Compound_48847", + "mw": 179.17 + }, + { + "smiles": "CCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", + "cid": 48848, + "name": "Compound_48848", + "mw": 684.05 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", + "cid": 48849, + "name": "Compound_48849", + "mw": 670.02 + }, + { + "smiles": "CCCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", + "cid": 48850, + "name": "Compound_48850", + "mw": 698.08 + }, + { + "smiles": "CCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I", + "cid": 48851, + "name": "Compound_48851", + "mw": 656.0 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC=C.[Cl-]", + "cid": 48852, + "name": "Compound_48852", + "mw": 353.89 + }, + { + "smiles": "C[NH+](C)CC[NH+]=C(C1=CC=C(C=C1)OC)N.[Cl-].[Cl-]", + "cid": 48853, + "name": "Compound_48853", + "mw": 294.23 + }, + { + "smiles": "CN(C)CCN=C(C1=CC=C(C=C1)OC)N", + "cid": 48854, + "name": "Compound_48854", + "mw": 221.3 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=[NH+]CC[NH+](C)C)N.[Cl-].[Cl-]", + "cid": 48855, + "name": "Compound_48855", + "mw": 322.28 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=NCCN(C)C)N", + "cid": 48856, + "name": "Compound_48856", + "mw": 249.36 + }, + { + "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C", + "cid": 48857, + "name": "Compound_48857", + "mw": 262.4 + }, + { + "smiles": "CC1(OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4)C", + "cid": 48858, + "name": "Compound_48858", + "mw": 322.37 + }, + { + "smiles": "CC1(OCC(CO1)NC2=NC(=NC(=N2)N3CC3)N4CC4)C", + "cid": 48859, + "name": "Compound_48859", + "mw": 292.34 + }, + { + "smiles": "CC1(OCC(CO1)N(C)C2=NC(=NC(=N2)N3CC3)N4CC4)C", + "cid": 48860, + "name": "Compound_48860", + "mw": 306.37 + }, + { + "smiles": "CCN(C1COC(OC1)(C)C)C2=NC(=NC(=N2)N3CC3)N4CC4", + "cid": 48861, + "name": "Compound_48861", + "mw": 320.4 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5)OC", + "cid": 48862, + "name": "Compound_48862", + "mw": 430.47 + }, + { + "smiles": "CC(C)C1OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4", + "cid": 48863, + "name": "Compound_48863", + "mw": 336.4 + }, + { + "smiles": "C1CN1C2=NC(=NC(=N2)NC3(COC(OC3)C4=CC=CO4)CO)N5CC5", + "cid": 48864, + "name": "Compound_48864", + "mw": 360.37 + }, + { + "smiles": "CCOCCN=C(NC#N)NC1=CN=CC=C1", + "cid": 48865, + "name": "Compound_48865", + "mw": 233.28 + }, + { + "smiles": "CCN(CC)CCN=C(NC#N)NC1=CN=CC=C1", + "cid": 48866, + "name": "Compound_48866", + "mw": 260.35 + }, + { + "smiles": "CC(C)CC(C)N=C(NC#N)NC1=CC=NC=C1", + "cid": 48867, + "name": "Compound_48867", + "mw": 245.33 + }, + { + "smiles": "CCC(C)C(C)N=C(NC#N)NC1=CC=NC=C1", + "cid": 48868, + "name": "Compound_48868", + "mw": 245.33 + }, + { + "smiles": "CCC(C(C)C)N=C(NC#N)NC1=CC=NC=C1", + "cid": 48869, + "name": "Compound_48869", + "mw": 245.33 + }, + { + "smiles": "CC(C)C(C(C)C)N=C(NC#N)NC1=CC=NC=C1", + "cid": 48870, + "name": "Compound_48870", + "mw": 259.36 + }, + { + "smiles": "CC(C1CC1)N=C(NC#N)NC2=CC=NC=C2", + "cid": 48871, + "name": "Compound_48871", + "mw": 229.29 + }, + { + "smiles": "C1CC1C(C2CC2)N=C(NC#N)NC3=CC=NC=C3", + "cid": 48872, + "name": "Compound_48872", + "mw": 255.33 + }, + { + "smiles": "C1CCC(CC1)N=C(NC#N)NC2=CC=NC=C2", + "cid": 48873, + "name": "Compound_48873", + "mw": 243.31 + }, + { + "smiles": "CCC(C)(CC)N=C(NC#N)NC1=CC=NC=C1", + "cid": 48874, + "name": "Compound_48874", + "mw": 245.33 + }, + { + "smiles": "CC(C1=CC=CC=C1)N=C(NC#N)NC2=CC=NC=C2", + "cid": 48875, + "name": "Compound_48875", + "mw": 265.32 + }, + { + "smiles": "C1CCC(CC1)N=C(NC#N)NC2=CC=CC=N2", + "cid": 48876, + "name": "Compound_48876", + "mw": 243.31 + }, + { + "smiles": "CC(C)(C)N=C(NC#N)NC1=NC=C(C=C1)Cl", + "cid": 48877, + "name": "Compound_48877", + "mw": 251.72 + }, + { + "smiles": "CC(C)(C)N=C(NC1=CN=CC=C1)NO", + "cid": 48878, + "name": "Compound_48878", + "mw": 208.27 + }, + { + "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NO", + "cid": 48879, + "name": "Compound_48879", + "mw": 222.29 + }, + { + "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC(=O)OCC", + "cid": 48880, + "name": "Compound_48880", + "mw": 278.36 + }, + { + "smiles": "CCC(C)(C)N=C(NC=O)NC1=CN=CC=C1", + "cid": 48881, + "name": "Compound_48881", + "mw": 234.3 + }, + { + "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC2=NC=CN=C2", + "cid": 48882, + "name": "Compound_48882", + "mw": 284.37 + }, + { + "smiles": "CCC(C)(C)[NH+]=C(NC1=C[NH+]=CC=C1)NC2=NC=CC=N2.[Cl-].[Cl-]", + "cid": 48883, + "name": "Compound_48883", + "mw": 357.29 + }, + { + "smiles": "CCC(C)(C)N=C(NC1=CN=CC=C1)NC2=NC=CC=N2", + "cid": 48884, + "name": "Compound_48884", + "mw": 284.37 + }, + { + "smiles": "CC(C)(C)NC(=NCC1=CC=CC=N1)NC#N", + "cid": 48885, + "name": "Compound_48885", + "mw": 231.3 + }, + { + "smiles": "CC(C)(C)NC(=NCCC1=CC=CC=N1)NC#N", + "cid": 48886, + "name": "Compound_48886", + "mw": 245.33 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl", + "cid": 48888, + "name": "Compound_48888", + "mw": 287.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 48889, + "name": "Compound_48889", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 48890, + "name": "Compound_48890", + "mw": 356.42 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=C3C=CC4=CC=CC=C4C3=N2", + "cid": 48891, + "name": "Compound_48891", + "mw": 243.31 + }, + { + "smiles": "CC(C(C1=CC=CC=C1O)O)[NH3+].[Cl-]", + "cid": 48892, + "name": "Compound_48892", + "mw": 203.67 + }, + { + "smiles": "CC(C(C1=CC=CC=C1O)O)N", + "cid": 48893, + "name": "Compound_48893", + "mw": 167.21 + }, + { + "smiles": "CC(C(C1=CC=CC=C1OC)O)[NH3+].[Cl-]", + "cid": 48894, + "name": "Compound_48894", + "mw": 217.7 + }, + { + "smiles": "CC(C(C1=CC=CC=C1OC)O)N", + "cid": 48895, + "name": "Compound_48895", + "mw": 181.23 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(C3=CC=CC=C3)O.[Cl-]", + "cid": 48896, + "name": "Compound_48896", + "mw": 353.89 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(C3=CC=CC=C3)O", + "cid": 48897, + "name": "Compound_48897", + "mw": 317.43 + }, + { + "smiles": "CC(C)C(C1=CC(=C(C=C1)OC)OC)O", + "cid": 48898, + "name": "Compound_48898", + "mw": 210.27 + }, + { + "smiles": "CC(C)[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", + "cid": 48899, + "name": "Compound_48899", + "mw": 278.16 + }, + { + "smiles": "CC(C)NCC(C1=CC(=CC=C1)F)O", + "cid": 48900, + "name": "Compound_48900", + "mw": 197.25 + }, + { + "smiles": "CCC[NH2+]CC(C1=CC(=CC=C1)F)O.[Br-]", + "cid": 48901, + "name": "Compound_48901", + "mw": 278.16 + }, + { + "smiles": "CCCNCC(C1=CC(=CC=C1)F)O", + "cid": 48902, + "name": "Compound_48902", + "mw": 197.25 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)F)C(=O)O", + "cid": 48905, + "name": "Compound_48905", + "mw": 285.27 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)N", + "cid": 48908, + "name": "Compound_48908", + "mw": 284.36 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 48909, + "name": "Compound_48909", + "mw": 484.55 + }, + { + "smiles": "CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 48910, + "name": "Compound_48910", + "mw": 292.42 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", + "cid": 48911, + "name": "Compound_48911", + "mw": 390.5 + }, + { + "smiles": "CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N.CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 48912, + "name": "Compound_48912", + "mw": 734.93 + }, + { + "smiles": "C1=CC=C(C=C1)C(CN)OC(=O)C2=CC=CC=C2", + "cid": 48913, + "name": "Compound_48913", + "mw": 241.29 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 48915, + "name": "Compound_48915", + "mw": 401.93 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3", + "cid": 48916, + "name": "Compound_48916", + "mw": 365.47 + }, + { + "smiles": "C[NH+](CCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", + "cid": 48917, + "name": "Compound_48917", + "mw": 305.8 + }, + { + "smiles": "CN(CCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2", + "cid": 48918, + "name": "Compound_48918", + "mw": 269.34 + }, + { + "smiles": "C[NH+](CCCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.[Cl-]", + "cid": 48919, + "name": "Compound_48919", + "mw": 319.83 + }, + { + "smiles": "CN(CCCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2", + "cid": 48920, + "name": "Compound_48920", + "mw": 283.37 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3.[Cl-]", + "cid": 48921, + "name": "Compound_48921", + "mw": 403.95 + }, + { + "smiles": "C(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC=O)I", + "cid": 48922, + "name": "Compound_48922", + "mw": 585.86 + }, + { + "smiles": "CC1CC([NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2)C.[Cl-]", + "cid": 48925, + "name": "Compound_48925", + "mw": 325.88 + }, + { + "smiles": "CC1CC(N(C(C1)C)CCCOC(=O)C2=CC=CC=C2)C", + "cid": 48926, + "name": "Compound_48926", + "mw": 289.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3.[Cl-]", + "cid": 48927, + "name": "Compound_48927", + "mw": 389.92 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3", + "cid": 48928, + "name": "Compound_48928", + "mw": 309.41 + }, + { + "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48929, + "name": "Compound_48929", + "mw": 283.8 + }, + { + "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48930, + "name": "Compound_48930", + "mw": 247.34 + }, + { + "smiles": "C1CC[NH2+]C(C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48931, + "name": "Compound_48931", + "mw": 269.77 + }, + { + "smiles": "C1CCNC(C1)CCOC(=O)C2=CC=CC=C2", + "cid": 48932, + "name": "Compound_48932", + "mw": 233.31 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 48933, + "name": "Compound_48933", + "mw": 355.91 + }, + { + "smiles": "CCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48934, + "name": "Compound_48934", + "mw": 325.88 + }, + { + "smiles": "CCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 48935, + "name": "Compound_48935", + "mw": 289.42 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=CC=C1SCCC", + "cid": 48936, + "name": "Compound_48936", + "mw": 351.56 + }, + { + "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCN(CC)CC", + "cid": 48937, + "name": "Compound_48937", + "mw": 295.45 + }, + { + "smiles": "CCCSC1=CC=CC=C1C(=O)OCCN(CC)CC", + "cid": 48938, + "name": "Compound_48938", + "mw": 295.45 + }, + { + "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCCN(CC)CC", + "cid": 48939, + "name": "Compound_48939", + "mw": 309.48 + }, + { + "smiles": "CCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC", + "cid": 48940, + "name": "Compound_48940", + "mw": 309.48 + }, + { + "smiles": "CCCSC1=CC=CC(=C1)C(=O)OCCN2CCCCC2", + "cid": 48941, + "name": "Compound_48941", + "mw": 307.46 + }, + { + "smiles": "CCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2", + "cid": 48942, + "name": "Compound_48942", + "mw": 307.46 + }, + { + "smiles": "CC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2", + "cid": 48943, + "name": "Compound_48943", + "mw": 227.26 + }, + { + "smiles": "C1CC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48944, + "name": "Compound_48944", + "mw": 269.77 + }, + { + "smiles": "C1CCN(C1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48945, + "name": "Compound_48945", + "mw": 233.31 + }, + { + "smiles": "C[NH+](CCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48946, + "name": "Compound_48946", + "mw": 319.83 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2", + "cid": 48947, + "name": "Compound_48947", + "mw": 283.37 + }, + { + "smiles": "C[NH+](CCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2.[Cl-]", + "cid": 48948, + "name": "Compound_48948", + "mw": 333.86 + }, + { + "smiles": "CN(CCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2", + "cid": 48949, + "name": "Compound_48949", + "mw": 297.4 + }, + { + "smiles": "C[NH+](CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48950, + "name": "Compound_48950", + "mw": 361.91 + }, + { + "smiles": "CN(CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48951, + "name": "Compound_48951", + "mw": 325.45 + }, + { + "smiles": "C[NH+](CCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48952, + "name": "Compound_48952", + "mw": 333.86 + }, + { + "smiles": "CN(CCCC1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2", + "cid": 48953, + "name": "Compound_48953", + "mw": 297.4 + }, + { + "smiles": "C[NH+](CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48954, + "name": "Compound_48954", + "mw": 347.89 + }, + { + "smiles": "CN(CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48955, + "name": "Compound_48955", + "mw": 311.42 + }, + { + "smiles": "CC1CC[NH+](CC1)C(C)CCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48956, + "name": "Compound_48956", + "mw": 311.85 + }, + { + "smiles": "CC1CCCC[NH+]1CCCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48957, + "name": "Compound_48957", + "mw": 311.85 + }, + { + "smiles": "CC1CCC[NH+](C1)CCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48958, + "name": "Compound_48958", + "mw": 283.8 + }, + { + "smiles": "CC1CCCN(C1)CCOC(=O)C2=CC=CC=C2", + "cid": 48959, + "name": "Compound_48959", + "mw": 247.34 + }, + { + "smiles": "CC1CCCC[NH+]1CCCCCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48960, + "name": "Compound_48960", + "mw": 339.91 + }, + { + "smiles": "CC1CCCC[NH+]1CCCCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48961, + "name": "Compound_48961", + "mw": 325.88 + }, + { + "smiles": "CC1CCC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48962, + "name": "Compound_48962", + "mw": 297.83 + }, + { + "smiles": "CC1CCCN(C1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48963, + "name": "Compound_48963", + "mw": 261.37 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)SC", + "cid": 48964, + "name": "Compound_48964", + "mw": 267.39 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC(=CC=C1)SC", + "cid": 48965, + "name": "Compound_48965", + "mw": 281.42 + }, + { + "smiles": "CCCCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48966, + "name": "Compound_48966", + "mw": 353.93 + }, + { + "smiles": "CCCCCC1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48967, + "name": "Compound_48967", + "mw": 353.93 + }, + { + "smiles": "CCCCCC1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48968, + "name": "Compound_48968", + "mw": 317.47 + }, + { + "smiles": "C[NH+](C)CCCOC(=O)C1=CC=C(C=C1)OCCC2=CC=CC=C2.[Cl-]", + "cid": 48969, + "name": "Compound_48969", + "mw": 363.88 + }, + { + "smiles": "CN(C)CCCOC(=O)C1=CC=C(C=C1)OCCC2=CC=CC=C2", + "cid": 48970, + "name": "Compound_48970", + "mw": 327.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCCC3=CC=CC=C3.[Cl-]", + "cid": 48971, + "name": "Compound_48971", + "mw": 417.98 + }, + { + "smiles": "CC1CCC([NH+](C1)CCCOC(=O)C2=CC=CC=C2)C.[Cl-]", + "cid": 48972, + "name": "Compound_48972", + "mw": 311.85 + }, + { + "smiles": "CC1CCC(N(C1)CCCOC(=O)C2=CC=CC=C2)C", + "cid": 48973, + "name": "Compound_48973", + "mw": 275.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1O)C.[Cl-]", + "cid": 48974, + "name": "Compound_48974", + "mw": 287.79 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C", + "cid": 48975, + "name": "Compound_48975", + "mw": 251.33 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2O.[Cl-]", + "cid": 48976, + "name": "Compound_48976", + "mw": 313.83 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)O.[Cl-]", + "cid": 48977, + "name": "Compound_48977", + "mw": 313.83 + }, + { + "smiles": "CC1CC([NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2O)C.[Cl-]", + "cid": 48978, + "name": "Compound_48978", + "mw": 341.88 + }, + { + "smiles": "CC1CC(N(C(C1)C)CCCOC(=O)C2=CC=CC=C2O)C", + "cid": 48979, + "name": "Compound_48979", + "mw": 305.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2I.[Cl-]", + "cid": 48980, + "name": "Compound_48980", + "mw": 423.72 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)I.[Cl-]", + "cid": 48981, + "name": "Compound_48981", + "mw": 423.72 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCC(C)C.[Cl-]", + "cid": 48982, + "name": "Compound_48982", + "mw": 369.93 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OCCC(C)C.[Cl-]", + "cid": 48983, + "name": "Compound_48983", + "mw": 383.96 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OCCC(C)C", + "cid": 48984, + "name": "Compound_48984", + "mw": 347.5 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)OC(C)C.[Cl-]", + "cid": 48985, + "name": "Compound_48985", + "mw": 355.91 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C(C)C.[Cl-]", + "cid": 48986, + "name": "Compound_48986", + "mw": 271.79 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC(C)C", + "cid": 48987, + "name": "Compound_48987", + "mw": 235.33 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C(C)C.[Cl-]", + "cid": 48988, + "name": "Compound_48988", + "mw": 339.91 + }, + { + "smiles": "CC(C)C1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48989, + "name": "Compound_48989", + "mw": 325.88 + }, + { + "smiles": "CC(C)C1CC[NH+](CC1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48990, + "name": "Compound_48990", + "mw": 325.88 + }, + { + "smiles": "CC(C)C1CCN(CC1)CCCOC(=O)C2=CC=CC=C2", + "cid": 48991, + "name": "Compound_48991", + "mw": 289.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2S.[Cl-]", + "cid": 48992, + "name": "Compound_48992", + "mw": 329.89 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=CC=C2S", + "cid": 48993, + "name": "Compound_48993", + "mw": 293.43 + }, + { + "smiles": "CC1CCCC[NH+]1CC(C)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48994, + "name": "Compound_48994", + "mw": 297.83 + }, + { + "smiles": "CC1CCC[NH+](C1)CC(C)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48995, + "name": "Compound_48995", + "mw": 297.83 + }, + { + "smiles": "CC1CCCN(C1)CC(C)OC(=O)C2=CC=CC=C2", + "cid": 48996, + "name": "Compound_48996", + "mw": 261.37 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C.[Cl-]", + "cid": 48997, + "name": "Compound_48997", + "mw": 311.85 + }, + { + "smiles": "CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)C", + "cid": 48998, + "name": "Compound_48998", + "mw": 275.39 + }, + { + "smiles": "CC1CCC[NH+](C1)CCC(C)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 48999, + "name": "Compound_48999", + "mw": 311.85 + }, + { + "smiles": "CC1CCCN(C1)CCC(C)OC(=O)C2=CC=CC=C2", + "cid": 49000, + "name": "Compound_49000", + "mw": 275.39 + }, + { + "smiles": "CCCCC(C)OC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49001, + "name": "Compound_49001", + "mw": 397.99 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCC2.[Cl-]", + "cid": 49002, + "name": "Compound_49002", + "mw": 297.83 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC2CCCC2", + "cid": 49003, + "name": "Compound_49003", + "mw": 261.37 + }, + { + "smiles": "CC(C)(C[NH2+]C1CCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49004, + "name": "Compound_49004", + "mw": 297.83 + }, + { + "smiles": "CC(C)(CNC1CCCC1)OC(=O)C2=CC=CC=C2", + "cid": 49005, + "name": "Compound_49005", + "mw": 261.36 + }, + { + "smiles": "CC(C[NH2+]C1CCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49006, + "name": "Compound_49006", + "mw": 283.8 + }, + { + "smiles": "CC(CNC1CCCC1)OC(=O)C2=CC=CC=C2", + "cid": 49007, + "name": "Compound_49007", + "mw": 247.34 + }, + { + "smiles": "CC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCC2.[Cl-]", + "cid": 49008, + "name": "Compound_49008", + "mw": 283.8 + }, + { + "smiles": "CC(COC(=O)C1=CC=CC=C1)NC2CCCC2", + "cid": 49009, + "name": "Compound_49009", + "mw": 247.34 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", + "cid": 49012, + "name": "Compound_49012", + "mw": 381.9 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3", + "cid": 49013, + "name": "Compound_49013", + "mw": 345.44 + }, + { + "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCC)I", + "cid": 49014, + "name": "Compound_49014", + "mw": 670.02 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCCCC)I", + "cid": 49015, + "name": "Compound_49015", + "mw": 726.13 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)OCC(CO)O", + "cid": 49016, + "name": "Compound_49016", + "mw": 240.25 + }, + { + "smiles": "COC(=O)C1=CC(=CC=C1)OCC(CO)O", + "cid": 49017, + "name": "Compound_49017", + "mw": 226.23 + }, + { + "smiles": "CCCOC(=O)C1=CC=C(C=C1)OCC(CO)O", + "cid": 49018, + "name": "Compound_49018", + "mw": 254.28 + }, + { + "smiles": "CN(C)CC(C1=CC(=C(C=C1)OC)OC)OC(=O)C2=CC=CC=C2", + "cid": 49019, + "name": "Compound_49019", + "mw": 329.4 + }, + { + "smiles": "CN(C)CC(C1=CC=C(C=C1)OC)OC(=O)C2=CC=CC=C2", + "cid": 49020, + "name": "Compound_49020", + "mw": 299.37 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)Br.[Cl-]", + "cid": 49021, + "name": "Compound_49021", + "mw": 376.72 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCC(C)(C)C[NH+]2CCC(CC2)C.[Cl-]", + "cid": 49022, + "name": "Compound_49022", + "mw": 397.99 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCC(C)(C)CN2CCC(CC2)C", + "cid": 49023, + "name": "Compound_49023", + "mw": 361.53 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2C(CCCC2C)C.[Cl-]", + "cid": 49024, + "name": "Compound_49024", + "mw": 383.96 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2C(CCCC2C)C", + "cid": 49025, + "name": "Compound_49025", + "mw": 347.5 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C)O.[Cl-]", + "cid": 49026, + "name": "Compound_49026", + "mw": 385.93 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2C)O", + "cid": 49027, + "name": "Compound_49027", + "mw": 349.47 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCC[NH+](C)C)C.[Cl-]", + "cid": 49028, + "name": "Compound_49028", + "mw": 329.87 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)OCCCN(C)C)C", + "cid": 49029, + "name": "Compound_49029", + "mw": 293.41 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(C)C[NH+]2CCCCC2C.[Cl-]", + "cid": 49030, + "name": "Compound_49030", + "mw": 369.93 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(C)CN2CCCCC2C", + "cid": 49031, + "name": "Compound_49031", + "mw": 333.47 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC(C)[NH+]2CCCC(C2)C.[Cl-]", + "cid": 49032, + "name": "Compound_49032", + "mw": 383.96 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC(C)N2CCCC(C2)C", + "cid": 49033, + "name": "Compound_49033", + "mw": 347.5 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49034, + "name": "Compound_49034", + "mw": 369.93 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCCN2CCCCC2C", + "cid": 49035, + "name": "Compound_49035", + "mw": 333.47 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49036, + "name": "Compound_49036", + "mw": 369.93 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCC(C2)C.[Cl-]", + "cid": 49037, + "name": "Compound_49037", + "mw": 369.93 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCC(C2)C", + "cid": 49038, + "name": "Compound_49038", + "mw": 333.47 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCC(CC2)C.[Cl-]", + "cid": 49039, + "name": "Compound_49039", + "mw": 369.93 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCC(CC2)C", + "cid": 49040, + "name": "Compound_49040", + "mw": 333.47 + }, + { + "smiles": "CCC(C)OC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49041, + "name": "Compound_49041", + "mw": 369.93 + }, + { + "smiles": "CCCCSC1=CC=CC(=C1)C(=O)OCCN(CC)CC", + "cid": 49042, + "name": "Compound_49042", + "mw": 309.48 + }, + { + "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCN(CC)CC", + "cid": 49043, + "name": "Compound_49043", + "mw": 309.48 + }, + { + "smiles": "CCCCSC1=CC=CC(=C1)C(=O)OCCCN(CC)CC", + "cid": 49044, + "name": "Compound_49044", + "mw": 323.5 + }, + { + "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC", + "cid": 49045, + "name": "Compound_49045", + "mw": 323.5 + }, + { + "smiles": "CCCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2", + "cid": 49046, + "name": "Compound_49046", + "mw": 321.49 + }, + { + "smiles": "CCCCSC1=CC=C(C=C1)C(=O)OCCN2CCCCC2", + "cid": 49047, + "name": "Compound_49047", + "mw": 321.49 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)[NH2+]C2CCCCC2.[Cl-]", + "cid": 49048, + "name": "Compound_49048", + "mw": 311.85 + }, + { + "smiles": "CCC(COC(=O)C1=CC=CC=C1)NC2CCCCC2", + "cid": 49049, + "name": "Compound_49049", + "mw": 275.39 + }, + { + "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49050, + "name": "Compound_49050", + "mw": 311.85 + }, + { + "smiles": "CC(C)(CNC1CCCCC1)OC(=O)C2=CC=CC=C2", + "cid": 49051, + "name": "Compound_49051", + "mw": 275.39 + }, + { + "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C.[Cl-]", + "cid": 49053, + "name": "Compound_49053", + "mw": 403.95 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C", + "cid": 49054, + "name": "Compound_49054", + "mw": 367.49 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"CCCCCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49063, + "name": "Compound_49063", + "mw": 412.01 + }, + { + "smiles": "CCCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C", + "cid": 49064, + "name": "Compound_49064", + "mw": 375.55 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2C(CCCC2C)C.[Cl-]", + "cid": 49065, + "name": "Compound_49065", + "mw": 412.01 + }, + { + "smiles": "CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2C(CCCC2C)C", + "cid": 49066, + "name": "Compound_49066", + "mw": 375.55 + }, + { + "smiles": "CCCCCCC1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49067, + "name": "Compound_49067", + "mw": 367.96 + }, + { + "smiles": "CC1CCC[NH+](C1C)CCCOC(=O)C2=CC=CC=C2O.[Cl-]", + "cid": 49068, + "name": "Compound_49068", + "mw": 327.85 + }, + { + "smiles": "CC1CCCN(C1C)CCCOC(=O)C2=CC=CC=C2O", + "cid": 49069, + "name": "Compound_49069", + "mw": 291.39 + }, + { + "smiles": "CC1CC[NH+](C(C1)C)CCCOC(=O)C2=CC=CC=C2O.[Cl-]", + "cid": 49070, + "name": "Compound_49070", + "mw": 327.85 + }, 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"CCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCCC)I", + "cid": 49079, + "name": "Compound_49079", + "mw": 698.08 + }, + { + "smiles": "CCOC(=O)C1CCC[NH+](C1)CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49080, + "name": "Compound_49080", + "mw": 355.86 + }, + { + "smiles": "CCOC(=O)C1CCCN(C1)CCCOC(=O)C2=CC=CC=C2", + "cid": 49081, + "name": "Compound_49081", + "mw": 319.4 + }, + { + "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)OCC.[Cl-]", + "cid": 49082, + "name": "Compound_49082", + "mw": 343.9 + }, + { + "smiles": "CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)OCC", + "cid": 49083, + "name": "Compound_49083", + "mw": 307.43 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", + "cid": 49084, + "name": "Compound_49084", + "mw": 315.84 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=CC=C(C=C1)OCC", + "cid": 49085, + "name": "Compound_49085", + "mw": 279.38 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCC[NH+]2CCCCC2C.[Cl-]", + "cid": 49086, + "name": "Compound_49086", + "mw": 341.88 + }, + { + "smiles": "CCC(CC)C1CCCC[NH+]1CCCOC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 49087, + "name": "Compound_49087", + "mw": 353.93 + }, + { + "smiles": "CCC(CC)C1CCCCN1CCCOC(=O)C2=CC=CC=C2", + "cid": 49088, + "name": "Compound_49088", + "mw": 317.47 + }, + { + "smiles": "CCCCN(CCCC)CCOC(=O)C1=CC=CC=C1SCC", + "cid": 49089, + "name": "Compound_49089", + "mw": 337.53 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=CC=C1)SCC", + "cid": 49090, + "name": "Compound_49090", + "mw": 281.42 + }, + { + "smiles": "CCC(C)C(=O)C1=CC(=C(C=C1)O)O", + "cid": 49091, + "name": "Compound_49091", + "mw": 194.23 + }, + { + "smiles": "CCC(C)C(=O)C1=CC(=C(C=C1)OC)OC", + "cid": 49092, + "name": "Compound_49092", + "mw": 222.28 + }, + { + "smiles": "CC1(C2CCC1(C(C2)C(=O)OCC[NH+]3CCOCC3)C)C.[Cl-]", + "cid": 49093, + "name": "Compound_49093", + "mw": 331.88 + }, + { + "smiles": "CC1(C2CCC1(C(C2)C(=O)OCCN3CCOCC3)C)C", + "cid": 49094, + "name": "Compound_49094", + "mw": 295.42 + }, + { + "smiles": "COC(=O)N(CCCl)[N+](=O)[O-]", + "cid": 49095, + "name": "Compound_49095", + "mw": 182.56 + }, + { + "smiles": "C1=CC=C(C(=C1)CCCOC(=O)N)Cl", + "cid": 49096, + "name": "Compound_49096", + "mw": 213.66 + }, + { + "smiles": "CCCCOC(=O)NCC(Cl)Cl", + "cid": 49097, + "name": "Compound_49097", + "mw": 214.09 + }, + { + "smiles": "CCOC(=O)NCC(Cl)Cl", + "cid": 49098, + "name": "Compound_49098", + "mw": 186.04 + }, + { + "smiles": "COC(=O)NCC(Cl)Cl", + "cid": 49099, + "name": "Compound_49099", + "mw": 172.01 + }, + { + "smiles": "CCCOC(=O)NCC(Cl)Cl", + "cid": 49100, + "name": "Compound_49100", + "mw": 200.06 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)OC1=C([NH+]=CC=C1)C[NH+](C)C.[Cl-].[Cl-]", + "cid": 49101, + "name": "Compound_49101", + "mw": 352.31 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)OC1=C(N=CC=C1)CN(C)C", + "cid": 49102, + "name": "Compound_49102", + "mw": 279.38 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1C[NH3+].[Cl-]", + "cid": 49103, + "name": "Compound_49103", + "mw": 230.69 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1CN", + "cid": 49104, + "name": "Compound_49104", + "mw": 194.23 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1[NH3+].[Cl-]", + "cid": 49105, + "name": "Compound_49105", + "mw": 216.67 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1N", + "cid": 49106, + "name": "Compound_49106", + "mw": 180.21 + }, + { + "smiles": "C[NH+](CC1=CC=CC=C1)CC2=C(C=CC=[NH+]2)OC(=O)N(C)C.[Cl-].[Cl-]", + "cid": 49107, + "name": "Compound_49107", + "mw": 372.3 + }, + { + "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)CN(C)CC2=CC=CC=C2", + "cid": 49108, + "name": "Compound_49108", + "mw": 299.37 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", + "cid": 49109, + "name": "Compound_49109", + "mw": 324.25 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC=N1)OC(=O)N(C)C", + "cid": 49110, + "name": "Compound_49110", + "mw": 251.33 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=CC=CC=C21)OC(=O)N(C)C.[Cl-]", + "cid": 49111, + "name": "Compound_49111", + "mw": 308.81 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=CC=CC=C21)OC(=O)N(C)C", + "cid": 49112, + "name": "Compound_49112", + "mw": 272.35 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", + "cid": 49113, + "name": "Compound_49113", + "mw": 296.2 + }, + { + "smiles": "CN(C)CC1=C(C=CC=N1)OC(=O)N(C)C", + "cid": 49114, + "name": "Compound_49114", + "mw": 223.28 + }, + { + "smiles": "C[NH+](C)C1=CC(=CC=C1)OC(=O)N(C)C.[Cl-]", + "cid": 49115, + "name": "Compound_49115", + "mw": 244.72 + }, + { + "smiles": "CN(C)C1=CC(=C(C=C1)N=NC2=CN=CC=C2)OC(=O)N(C)C", + "cid": 49116, + "name": "Compound_49116", + "mw": 313.36 + }, + { + "smiles": "CC(C)(C)S(=O)SC(=S)N(C)C", + "cid": 49117, + "name": "Compound_49117", + "mw": 225.4 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1[NH+]=C(N)N.[N+](=O)([O-])[O-]", + "cid": 49118, + "name": "Compound_49118", + "mw": 285.26 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=CC=C1N=C(N)N", + "cid": 49119, + "name": "Compound_49119", + "mw": 222.25 + }, + { + "smiles": "C[NH2+]CC1=C(C=CC=[NH+]1)OC(=O)N(C)C.[Cl-].[Cl-]", + "cid": 49120, + "name": "Compound_49120", + "mw": 282.17 + }, + { + "smiles": "CNCC1=C(C=CC=N1)OC(=O)N(C)C", + "cid": 49121, + "name": "Compound_49121", + "mw": 209.25 + }, + { + "smiles": "CN1CCCCC1C2=CC=CC=C2OC(=O)N(C)C", + "cid": 49122, + "name": "Compound_49122", + "mw": 262.35 + }, + { + "smiles": "C[NH+](C1=CC=C(C=C1)OC(=O)N(C)C)C2=CC=CC=N2.[Cl-]", + "cid": 49123, + "name": "Compound_49123", + "mw": 307.78 + }, + { + "smiles": "CN(C)C(=O)OC1=CC=C(C=C1)N(C)C2=CC=CC=N2", + "cid": 49124, + "name": "Compound_49124", + "mw": 271.32 + }, + { + "smiles": "CN(C)C(=O)OC1=C([NH+]=CC=C1)C[NH+]2CCCCC2.[Cl-].[Cl-]", + "cid": 49125, + "name": "Compound_49125", + "mw": 336.26 + }, + { + "smiles": "CN(C)C(=O)OC1=C(N=CC=C1)CN2CCCCC2", + "cid": 49126, + "name": "Compound_49126", + "mw": 263.34 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 49127, + "name": "Compound_49127", + "mw": 362.86 + }, + { + "smiles": "C1COCCN1CCOC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 49128, + "name": "Compound_49128", + "mw": 326.4 + }, + { + "smiles": "CCCOC1=CC2=NC(N=C2C=C1)NC(=O)OC", + "cid": 49129, + "name": "Compound_49129", + "mw": 249.27 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C=CCC", + "cid": 49130, + "name": "Compound_49130", + "mw": 238.29 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC=CC", + "cid": 49132, + "name": "Compound_49132", + "mw": 238.29 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC=CC", + "cid": 49134, + "name": "Compound_49134", + "mw": 238.29 + }, + { + "smiles": "C/C=C/CC1(C(=O)NC(NC1=O)O)CC(C)C", + "cid": 49140, + "name": "Compound_49140", + "mw": 240.3 + }, + { + "smiles": "C/C=C/CC1(C(=O)NC(NC1=O)S)CC(C)C", + "cid": 49142, + "name": "Compound_49142", + "mw": 256.37 + }, + { + "smiles": "CCC=CC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 49145, + "name": "Compound_49145", + "mw": 224.26 + }, + { + "smiles": "CCC=CC1(C(=O)NC(=O)N(C1=O)C)C(C)C", + "cid": 49146, + "name": 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"CCCCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC", + "cid": 49180, + "name": "Compound_49180", + "mw": 288.35 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CSCC", + "cid": 49182, + "name": "Compound_49182", + "mw": 258.34 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CSCC", + "cid": 49184, + "name": "Compound_49184", + "mw": 258.34 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(=C)C", + "cid": 49189, + "name": "Compound_49189", + "mw": 224.26 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 49191, + "name": "Compound_49191", + "mw": 238.29 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)C(C)C=C", + "cid": 49192, + "name": "Compound_49192", + "mw": 238.29 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)C(C)C=C", + "cid": 49194, + "name": "Compound_49194", + "mw": 238.29 + }, + { + "smiles": "CCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 49196, + "name": "Compound_49196", + "mw": 238.29 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CC=C(C)C", + "cid": 49202, + "name": 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"CCC1(C(=O)NC(=O)NC1=O)CCCCCCC2=CC=CC=C2", + "cid": 49260, + "name": "Compound_49260", + "mw": 316.4 + }, + { + "smiles": "CCC(=CC)C1(C(=O)NC(=O)NC1=O)C", + "cid": 49261, + "name": "Compound_49261", + "mw": 210.23 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(=CC)CC", + "cid": 49262, + "name": "Compound_49262", + "mw": 238.29 + }, + { + "smiles": "CCCOC(C)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 49263, + "name": "Compound_49263", + "mw": 242.27 + }, + { + "smiles": "CCCOCC1(C(=O)NC(=O)NC1=O)CC", + "cid": 49264, + "name": "Compound_49264", + "mw": 228.25 + }, + { + "smiles": "CCCC(=CCC)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 49265, + "name": "Compound_49265", + "mw": 252.31 + }, + { + "smiles": "CCCC(CCC)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 49267, + "name": "Compound_49267", + "mw": 254.33 + }, + { + "smiles": "CCC(CC)C1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 49268, + "name": "Compound_49268", + "mw": 252.31 + }, + { + "smiles": "CCCCCCC1(C(=O)NC(=O)NC1=O)C(C)SCC", + "cid": 49270, + "name": 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"smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCC2=CC=[NH+]C=C2.[Cl-]", + "cid": 49335, + "name": "Compound_49335", + "mw": 340.83 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCC2=CC=NC=C2", + "cid": 49336, + "name": "Compound_49336", + "mw": 304.37 + }, + { + "smiles": "C[NH2+]CCS(=O)(=O)C1=CC=C(C=C1)OC.[Cl-]", + "cid": 49337, + "name": "Compound_49337", + "mw": 265.76 + }, + { + "smiles": "CNCCS(=O)(=O)C1=CC=C(C=C1)OC", + "cid": 49338, + "name": "Compound_49338", + "mw": 229.3 + }, + { + "smiles": "COC1=CC=C(C=C1)S(=O)(=O)CC[NH2+]CC2=CC=CC=C2.[Cl-]", + "cid": 49339, + "name": "Compound_49339", + "mw": 341.86 + }, + { + "smiles": "COC1=CC=C(C=C1)S(=O)(=O)CCNCC2=CC=CC=C2", + "cid": 49340, + "name": "Compound_49340", + "mw": 305.4 + }, + { + "smiles": "C[NH+](C)CCS(=O)(=O)C1=CC=C(C=C1)OC.[Cl-]", + "cid": 49341, + "name": "Compound_49341", + "mw": 279.79 + }, + { + "smiles": "CN(C)CCS(=O)(=O)C1=CC=C(C=C1)OC", + "cid": 49342, + "name": "Compound_49342", + "mw": 243.33 + }, + { + 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49399, + "name": "Compound_49399", + "mw": 323.87 + }, + { + "smiles": "CN(C)CCC=C1C2=C(CCC3=CC=CC=C31)C=C(C=C2)Cl", + "cid": 49400, + "name": "Compound_49400", + "mw": 311.86 + }, + { + "smiles": "CN(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)OC", + "cid": 49401, + "name": "Compound_49401", + "mw": 293.41 + }, + { + "smiles": "CC(C)(CN(C)C)C=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 49402, + "name": "Compound_49402", + "mw": 305.46 + }, + { + "smiles": "CC(CN(C)C)C=C1C2=CC=CC=C2CCC3=CC=CC=C31", + "cid": 49403, + "name": "Compound_49403", + "mw": 291.44 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC(=C(C=C31)OC)OC", + "cid": 49404, + "name": "Compound_49404", + "mw": 335.45 + }, + { + "smiles": "CN(C)CCC=C1C2=CC=CC=C2C=CC3=C1C=C(C=C3)S(=O)(=O)C", + "cid": 49406, + "name": "Compound_49406", + "mw": 353.49 + }, + { + "smiles": "CN1CCN(CC1)CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", + "cid": 49407, + "name": "Compound_49407", + "mw": 336.48 + }, + { + "smiles": "CN1CCCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", 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"COC1=CC=C(C=C1)CN(CCCl)CC2=CC=C(C=C2)OC", + "cid": 49427, + "name": "Compound_49427", + "mw": 319.83 + }, + { + "smiles": "CC1=CC(=CC=C1)C[NH+](CCCl)CC2=CC=CC(=C2)C.[Cl-]", + "cid": 49428, + "name": "Compound_49428", + "mw": 324.29 + }, + { + "smiles": "CC1=CC(=CC=C1)CN(CCCl)CC2=CC=CC(=C2)C", + "cid": 49429, + "name": "Compound_49429", + "mw": 287.83 + }, + { + "smiles": "CC1=CC=CC=C1C[NH+](CCCl)CC2=CC=CC=C2C.[Cl-]", + "cid": 49430, + "name": "Compound_49430", + "mw": 324.3 + }, + { + "smiles": "CC1=CC=CC=C1CN(CCCl)CC2=CC=CC=C2C", + "cid": 49431, + "name": "Compound_49431", + "mw": 287.83 + }, + { + "smiles": "COC1=CC=C(C=C1)C[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 49432, + "name": "Compound_49432", + "mw": 326.27 + }, + { + "smiles": "COC1=CC=C(C=C1)CN(CCCl)CC2=CC=CC=C2", + "cid": 49433, + "name": "Compound_49433", + "mw": 289.81 + }, + { + "smiles": "CC(C1=CC=CC=C1)[NH+](CCCl)CC2=CC=CC=C2.[Cl-]", + "cid": 49434, + "name": "Compound_49434", + "mw": 310.27 + }, + { + "smiles": "CC(C1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2", + "cid": 49435, + "name": "Compound_49435", + "mw": 273.81 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCC#N)CC2=CC=CC=C2.[Cl-]", + "cid": 49436, + "name": "Compound_49436", + "mw": 286.81 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCC#N)CC2=CC=CC=C2", + "cid": 49437, + "name": "Compound_49437", + "mw": 250.34 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C=CC3=CC=CC=C3", + "cid": 49439, + "name": "Compound_49439", + "mw": 299.42 + }, + { + "smiles": "CC[NH+](CCCCl)CCCl.[Cl-]", + "cid": 49440, + "name": "Compound_49440", + "mw": 220.57 + }, + { + "smiles": "CCN(CCCCl)CCCl", + "cid": 49441, + "name": "Compound_49441", + "mw": 184.11 + }, + { + "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)C[NH+](CC)CC)C.[Cl-]", + "cid": 49444, + "name": "Compound_49444", + "mw": 339.86 + }, + { + "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)CN(CC)CC)C", + "cid": 49445, + "name": "Compound_49445", + "mw": 303.4 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1OC(=CC2=O)C)O.[Cl-]", + "cid": 49446, + "name": "Compound_49446", + "mw": 297.78 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=C1OC(=CC2=O)C)O", + "cid": 49447, + "name": "Compound_49447", + "mw": 261.32 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)CC.[Cl-]", + "cid": 49456, + "name": "Compound_49456", + "mw": 367.87 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)CC", + "cid": 49457, + "name": "Compound_49457", + "mw": 331.41 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)CC.[Cl-]", + "cid": 49458, + "name": "Compound_49458", + "mw": 365.9 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)CC", + "cid": 49459, + "name": "Compound_49459", + "mw": 329.44 + }, + { + "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+](C)C.[Cl-]", + "cid": 49460, + "name": "Compound_49460", + "mw": 283.75 + }, + { + "smiles": "CCC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C", + "cid": 49461, + "name": "Compound_49461", + "mw": 247.29 + }, 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"mw": 287.36 + }, + { + "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 49496, + "name": "Compound_49496", + "mw": 353.85 + }, + { + "smiles": "CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)OC)CN3CCOCC3)C", + "cid": 49497, + "name": "Compound_49497", + "mw": 317.39 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C.[Cl-]", + "cid": 49498, + "name": "Compound_49498", + "mw": 353.85 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C", + "cid": 49499, + "name": "Compound_49499", + "mw": 317.39 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCCCC3)OC)C.[Cl-]", + "cid": 49500, + "name": "Compound_49500", + "mw": 351.87 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCCC3)OC)C", + "cid": 49501, + "name": "Compound_49501", + "mw": 315.41 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCCC3.[Cl-]", + "cid": 49504, + "name": "Compound_49504", + "mw": 309.79 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCC3", + "cid": 49505, + "name": "Compound_49505", + "mw": 273.33 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)COC(=O)N", + "cid": 49508, + "name": "Compound_49508", + "mw": 241.24 + }, + { + "smiles": "CCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", + "cid": 49509, + "name": "Compound_49509", + "mw": 272.78 + }, + { + "smiles": "CCC(C)NCCOC(=O)NC1=CC=CC=C1", + "cid": 49510, + "name": "Compound_49510", + "mw": 236.32 + }, + { + "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49511, + "name": "Compound_49511", + "mw": 326.87 + }, + { + "smiles": "CC(C)(CNC1CCCCC1)OC(=O)NC2=CC=CC=C2", + "cid": 49512, + "name": "Compound_49512", + "mw": 290.41 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49513, + "name": "Compound_49513", + "mw": 298.81 + }, + { + "smiles": "C1CCC(CC1)NCCOC(=O)NC2=CC=CC=C2", + "cid": 49514, + "name": "Compound_49514", + "mw": 262.35 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CCCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49515, + "name": "Compound_49515", + "mw": 312.84 + }, + { + "smiles": "C1CCC(CC1)NCCCOC(=O)NC2=CC=CC=C2", + "cid": 49516, + "name": "Compound_49516", + "mw": 276.38 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 49517, + "name": "Compound_49517", + "mw": 586.13 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3", + "cid": 49518, + "name": "Compound_49518", + "mw": 549.67 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)NC3=CC=CC=C3.[Cl-]", + "cid": 49519, + "name": "Compound_49519", + "mw": 467.05 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)NC3=CC=CC=C3", + "cid": 49520, + "name": "Compound_49520", + "mw": 430.59 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)(C[NH+](C)C)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49521, + "name": "Compound_49521", + "mw": 362.9 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2", + "cid": 49522, + "name": "Compound_49522", + "mw": 326.44 + }, + { + "smiles": "CCCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", + "cid": 49523, + "name": "Compound_49523", + "mw": 286.8 + }, + { + "smiles": "CCCC(C)NCCOC(=O)NC1=CC=CC=C1", + "cid": 49524, + "name": "Compound_49524", + "mw": 250.34 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)NC1=CC=CC=C1.[Cl-]", + "cid": 49525, + "name": "Compound_49525", + "mw": 328.88 + }, + { + "smiles": "CCCCCCC(C)NCCOC(=O)NC1=CC=CC=C1", + "cid": 49526, + "name": "Compound_49526", + "mw": 292.42 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49527, + "name": "Compound_49527", + "mw": 312.84 + }, + { + "smiles": "C1CC[NH2+]C(C1)CCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 49528, + "name": "Compound_49528", + "mw": 284.79 + }, + { + "smiles": "C1CCNC(C1)CCOC(=O)NC2=CC=CC=C2", + "cid": 49529, + "name": "Compound_49529", + "mw": 248.33 + }, + { + "smiles": "CN1CCCCC1CN2C3=CC=CC=C3C4=C2C=C(C=C4)Cl", + "cid": 49530, + "name": "Compound_49530", + "mw": 312.84 + }, + { + "smiles": "CC1CCC(N(C1)C)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49531, + "name": "Compound_49531", + "mw": 292.43 + }, + { + "smiles": "CC1CCCC(N1C)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49532, + "name": "Compound_49532", + "mw": 292.43 + }, + { + "smiles": "CCN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49533, + "name": "Compound_49533", + "mw": 292.43 + }, + { + "smiles": "CCN1CCC(CC1)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49534, + "name": "Compound_49534", + "mw": 292.43 + }, + { + "smiles": "CN1CCCC(C1)N2C3=CC=CC=C3C4=C2C=C(C=C4)OC", + "cid": 49535, + "name": "Compound_49535", + "mw": 294.4 + }, + { + "smiles": "CN1CCCCC1CN2C3=C(C=C(C=C3)OC)C4=CC=CC=C42", + "cid": 49536, + "name": "Compound_49536", + "mw": 308.43 + }, + { + "smiles": "CN1CCCC(C1)CN2C3=CC=CC=C3C4=C2C=C(C=C4)OC", + "cid": 49537, + "name": "Compound_49537", + "mw": 308.43 + }, + { + "smiles": "CN1CCC(CC1)CN2C3=CC=CC=C3C4=C2C=C(C=C4)OC", + "cid": 49538, + "name": "Compound_49538", + "mw": 308.43 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C3=CC=CC=C32)CC4CCCCN4C", + "cid": 49539, + "name": "Compound_49539", + "mw": 292.43 + }, + { + "smiles": "CN1CCC(CC1)N2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49540, + "name": "Compound_49540", + "mw": 264.37 + }, + { + "smiles": "CN1CCCC(C1)N2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49541, + "name": "Compound_49541", + "mw": 264.37 + }, + { + "smiles": "CN1CCC(CC1)CCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49542, + "name": "Compound_49542", + "mw": 292.43 + }, + { + "smiles": "C1CCN(CC1)CCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49543, + "name": "Compound_49543", + "mw": 278.4 + }, + { + "smiles": "CCCN1CCCC(C1)CN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 49544, + "name": "Compound_49544", + "mw": 306.45 + }, + { + "smiles": "CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)OCC.[Cl-]", + "cid": 49545, + "name": "Compound_49545", + "mw": 419.99 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)OCC", + "cid": 49546, + "name": "Compound_49546", + "mw": 383.53 + }, + { + "smiles": "CCC(=O)N1C2CCC1C[NH+](C2)CCC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 49547, + "name": "Compound_49547", + "mw": 336.86 + }, + { + "smiles": "CN1CC2CCC(C1)N2C(=O)OC", + "cid": 49548, + "name": "Compound_49548", + "mw": 184.24 + }, + { + "smiles": "CC(=O)NC(=O)NC1C2=CC=CC=C2CCC3=CC=CC=C13", + "cid": 49549, + "name": "Compound_49549", + "mw": 294.35 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", + "cid": 49550, + "name": "Compound_49550", + "mw": 389.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O", + "cid": 49551, + "name": "Compound_49551", + "mw": 353.46 + }, + { + "smiles": "CN1CCN(CC1)CCCC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N", + "cid": 49552, + "name": "Compound_49552", + "mw": 359.52 + }, + { + "smiles": "C[NH+]1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N.[Cl-]", + "cid": 49553, + "name": "Compound_49553", + "mw": 352.91 + }, + { + "smiles": "CN1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N", + "cid": 49554, + "name": "Compound_49554", + "mw": 316.45 + }, + { + "smiles": "CN1CCN(CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 49555, + "name": "Compound_49555", + "mw": 320.48 + }, + { + "smiles": "CN1CCN(CC1)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 49556, + "name": "Compound_49556", + "mw": 318.46 + }, + { + "smiles": "CC1CCCCN1CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 49557, + "name": "Compound_49557", + "mw": 331.5 + }, + { + "smiles": "C[NH+]1CCCCC1CC=C2C3=CC=CC=C3CCC4=CC=CC=C42.OS(=O)(=O)[O-]", + "cid": 49558, + "name": "Compound_49558", + "mw": 415.56 + }, + { + "smiles": "CN1CCCCC1CC=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 49559, + "name": "Compound_49559", + "mw": 317.48 + }, + { + "smiles": "C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C=C4)C9=CC=C(C=C9)S(=O)(=O)[O-])[N-]3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu+2]", + "cid": 49560, + "name": "Compound_49560", + "mw": 1084.47 + }, + { + "smiles": "C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O", + "cid": 49561, + "name": "Compound_49561", + "mw": 935.01 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C=CC2=CC=CC=C2", + "cid": 49572, + "name": "Compound_49572", + "mw": 295.38 + }, + { + "smiles": "C1COCCN1CCOC(=O)C=CC2=CC=CC=C2", + "cid": 49586, + "name": "Compound_49586", + "mw": 261.32 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C=C(C(=O)O2)C3=CC=NC=C3", + "cid": 49591, + "name": "Compound_49591", + "mw": 302.13 + }, + { + "smiles": "CC[NH+](CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C.OS(=O)(=O)[O-]", + "cid": 49592, + "name": "Compound_49592", + "mw": 329.37 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C(C(=O)O2)C3=CN=CC=C3)C(=C1)OC(=O)C", + "cid": 49593, + "name": "Compound_49593", + "mw": 339.3 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCOCC3.[Cl-]", + "cid": 49597, + "name": "Compound_49597", + "mw": 311.77 + }, + { + "smiles": "CC1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCOCC3", + "cid": 49598, + "name": "Compound_49598", + "mw": 275.3 + }, + { + "smiles": "CN1CCCCC1CCC2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 49599, + "name": "Compound_49599", + "mw": 319.49 + }, + { + "smiles": "CN(C)CCCC1(C=CC2=C(CCC=C2)CC3=CC=CC=C31)O", + "cid": 49600, + "name": "Compound_49600", + "mw": 309.45 + }, + { + "smiles": "CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)CCC(=O)O.[Cl-]", + "cid": 49603, + "name": "Compound_49603", + "mw": 402.92 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCN=C(NC2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 49605, + "name": "Compound_49605", + "mw": 359.47 + }, + { + "smiles": "CCN(CCN=C(N)N)C1=C(C=CC=C1C)C", + "cid": 49606, + "name": "Compound_49606", + "mw": 234.35 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCN=C(N)N", + "cid": 49607, + "name": "Compound_49607", + "mw": 209.25 + }, + { + "smiles": "CN(CCN=C(N)N)C1CCCCCC1", + "cid": 49608, + "name": "Compound_49608", + "mw": 212.34 + }, + { + "smiles": "CN(CCN=C(N)N)C1CCCCCCC1", + "cid": 49609, + "name": "Compound_49609", + "mw": 226.37 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NCCN=C(N)N", + "cid": 49610, + "name": "Compound_49610", + "mw": 206.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCCCN=C(N)N", + "cid": 49611, + "name": "Compound_49611", + "mw": 235.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCCN=C(N)N", + "cid": 49612, + "name": "Compound_49612", + "mw": 221.3 + }, + { + "smiles": "CCCCCCC(=O)OC(CN(C)C)C1=CC=CC=C1", + "cid": 49613, + "name": "Compound_49613", + "mw": 277.41 + }, + { + "smiles": "CCC(C(CC(C)N(C)C)(C1CCCCC1)C2=CC=CC=C2)O", + "cid": 49614, + "name": "Compound_49614", + "mw": 317.52 + }, + { + "smiles": "CCC(C(CCC[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", + "cid": 49615, + "name": "Compound_49615", + "mw": 347.93 + }, + { + "smiles": "CCC(C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O", + "cid": 49616, + "name": "Compound_49616", + "mw": 311.47 + }, + { + "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", + "cid": 49617, + "name": "Compound_49617", + "mw": 341.92 + }, + { + "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", + "cid": 49618, + "name": "Compound_49618", + "mw": 305.46 + }, + { + "smiles": "CCC(C(CC[NH+]1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3)O.[N+](=O)([O-])[O-]", + "cid": 49619, + "name": "Compound_49619", + "mw": 402.49 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)C)[NH+](C)C.[Br-]", + "cid": 49620, + "name": "Compound_49620", + "mw": 376.34 + }, + { + "smiles": "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)C)N(C)C", + "cid": 49621, + "name": "Compound_49621", + "mw": 295.43 + }, + { + "smiles": "CCC(=O)C(CCN(C)C)C1=CC=CC=C1", + "cid": 49622, + "name": "Compound_49622", + "mw": 219.33 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+]3CCOCC3.[Cl-]", + "cid": 49623, + "name": "Compound_49623", + "mw": 387.95 + }, + { + "smiles": "CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN3CCOCC3", + "cid": 49624, + "name": "Compound_49624", + "mw": 351.49 + }, + { + "smiles": "CCC(=O)C(CC[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[N+](=O)([O-])[O-]", + "cid": 49625, + "name": "Compound_49625", + "mw": 398.5 + }, + { + "smiles": "CC=CCCC(C)NC", + "cid": 49626, + "name": "Compound_49626", + "mw": 127.23 + }, + { + "smiles": "CC(CC=C(C)C)C(C)NC", + "cid": 49627, + "name": "Compound_49627", + "mw": 155.28 + }, + { + "smiles": "CCCCCC[NH+](CC)CCCl.[Cl-]", + "cid": 49628, + "name": "Compound_49628", + "mw": 228.21 + }, + { + "smiles": "CCCCCCN(CC)CCCl", + "cid": 49629, + "name": "Compound_49629", + "mw": 191.75 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)C4CCCCC4.[Cl-]", + "cid": 49630, + "name": "Compound_49630", + "mw": 428.02 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)C4CCCCC4", + "cid": 49631, + "name": "Compound_49631", + "mw": 391.56 + }, + { + "smiles": "CC(CC1CCCC[NH+]1C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 49632, + "name": "Compound_49632", + "mw": 385.94 + }, + { + "smiles": "CC(CC1CCCCN1C)OC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 49633, + "name": "Compound_49633", + "mw": 349.47 + }, + { + "smiles": "C[NH+]1CCCCC1CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 49634, + "name": "Compound_49634", + "mw": 371.91 + }, + { + "smiles": "CN1CCCCC1CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 49635, + "name": "Compound_49635", + "mw": 335.45 + }, + { + "smiles": "C[NH+]1CCC(CC1)CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 49636, + "name": "Compound_49636", + "mw": 371.91 + }, + { + "smiles": "CN1CCC(CC1)CCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 49637, + "name": "Compound_49637", + "mw": 335.45 + }, + { + "smiles": "C[NH+]1CCC(CC1)CCCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24.[Cl-]", + "cid": 49638, + "name": "Compound_49638", + "mw": 385.94 + }, + { + "smiles": "CN1CCC(CC1)CCCOC(=O)C2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 49639, + "name": "Compound_49639", + "mw": 349.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCC4=CC=[NH+]C=C4.[Cl-]", + "cid": 49640, + "name": "Compound_49640", + "mw": 351.83 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCC4=CC=NC=C4", + "cid": 49641, + "name": "Compound_49641", + "mw": 315.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=CC=[NH+]4.[Cl-]", + "cid": 49642, + "name": "Compound_49642", + "mw": 365.86 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=CC=N4", + "cid": 49643, + "name": "Compound_49643", + "mw": 329.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=[NH+]C=C4.[Cl-]", + "cid": 49644, + "name": "Compound_49644", + "mw": 365.86 + }, + { + "smiles": "C1=CC=C2C(=C1)C(C3=CC=CC=C32)C(=O)OCCCC4=CC=NC=C4", + "cid": 49645, + "name": "Compound_49645", + "mw": 329.4 + }, + { + "smiles": "C1=COC(=C1)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 49646, + "name": "Compound_49646", + "mw": 258.58 + }, + { + "smiles": "C1=COC(=C1)CN(CCCl)CCCl", + "cid": 49647, + "name": "Compound_49647", + "mw": 222.11 + }, + { + "smiles": "C1CC(OC1)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 49648, + "name": "Compound_49648", + "mw": 262.61 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)N)I", + "cid": 49649, + "name": "Compound_49649", + "mw": 656.94 + }, + { + "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NC)I", + "cid": 49650, + "name": "Compound_49650", + "mw": 670.97 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CO)I)C(=O)NCC(=O)O)I", + "cid": 49651, + "name": "Compound_49651", + "mw": 686.97 + }, + { + "smiles": "CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC)I)C(=O)NCC(=O)O)I", + "cid": 49652, + "name": "Compound_49652", + "mw": 700.99 + }, + { + "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NC)I", + "cid": 49653, + "name": "Compound_49653", + "mw": 684.99 + }, + { + "smiles": "CC1=CC(=CC(=C1OCCN=C(N)N)C)Cl", + "cid": 49654, + "name": "Compound_49654", + "mw": 241.72 + }, + { + "smiles": "CC(CNC1=CC=CC=C1)NN", + "cid": 49656, + "name": "Compound_49656", + "mw": 165.24 + }, + { + "smiles": "C1=CC=C(C=C1)SCCN[NH3+].C1=CC=C(C=C1)SCCN[NH3+].[O-]S(=O)(=O)[O-]", + "cid": 49657, + "name": "Compound_49657", + "mw": 434.61 + }, + { + "smiles": "C1=CC=C(C=C1)SCCNN", + "cid": 49658, + "name": "Compound_49658", + "mw": 168.26 + }, + { + "smiles": "CS(=O)(=O)O.C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O", + "cid": 49659, + "name": "Compound_49659", + "mw": 401.87 + }, + { + "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)NCCl)Cl", + "cid": 49660, + "name": "Compound_49660", + "mw": 302.59 + }, + { + "smiles": "CC(CC1CCC=C1)NCC=C", + "cid": 49661, + "name": "Compound_49661", + "mw": 165.28 + }, + { + "smiles": "CC(CC1CCC=C1)NC", + "cid": 49662, + "name": "Compound_49662", + "mw": 139.24 + }, + { + "smiles": "CC(CC1CCC=C1)N", + "cid": 49663, + "name": "Compound_49663", + "mw": 125.22 + }, + { + "smiles": "CC(CC1CCC=C1)N(C)C", + "cid": 49664, + "name": "Compound_49664", + "mw": 153.27 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]CC3=CC=CC=C3)OC)C4=CC=CC=C4.[Cl-]", + "cid": 49665, + "name": "Compound_49665", + "mw": 435.95 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CNCC3=CC=CC=C3)OC)C4=CC=CC=C4", + "cid": 49666, + "name": "Compound_49666", + "mw": 399.49 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](CC)CC)OC)C3=CC=CC=C3.[Cl-]", + "cid": 49669, + "name": "Compound_49669", + "mw": 401.93 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN(CC)CC)OC)C3=CC=CC=C3", + "cid": 49670, + "name": "Compound_49670", + "mw": 365.47 + }, + { + "smiles": "CC[NH+](CC)CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)C.[Cl-]", + "cid": 49673, + "name": "Compound_49673", + "mw": 387.91 + }, + { + "smiles": "CCN(CC)CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)C", + "cid": 49674, + "name": "Compound_49674", + "mw": 351.45 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3)OC.[Cl-]", + "cid": 49675, + "name": "Compound_49675", + "mw": 387.91 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3)OC", + "cid": 49676, + "name": "Compound_49676", + "mw": 351.45 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O.[Cl-]", + "cid": 49679, + "name": "Compound_49679", + "mw": 331.8 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O", + "cid": 49680, + "name": "Compound_49680", + "mw": 295.34 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+](C)C)OC(C)C)C3=CC=CC=C3.[Cl-]", + "cid": 49681, + "name": "Compound_49681", + "mw": 387.91 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC(C)C)C3=CC=CC=C3", + "cid": 49682, + "name": "Compound_49682", + "mw": 351.45 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]CC)OC)C3=CC=CC=C3.[Cl-]", + "cid": 49685, + "name": "Compound_49685", + "mw": 373.88 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CNCC)OC)C3=CC=CC=C3", + "cid": 49686, + "name": "Compound_49686", + "mw": 337.42 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C4=CC=CC=C4.[Cl-]", + "cid": 49691, + "name": "Compound_49691", + "mw": 415.92 + }, + { + "smiles": "CCC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C4=CC=CC=C4", + "cid": 49692, + "name": "Compound_49692", + "mw": 379.46 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH2+]C)OC)C3=CC=CC=C3.[Cl-]", + "cid": 49695, + "name": "Compound_49695", + "mw": 345.83 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CNC)OC)C3=CC=CC=C3", + "cid": 49696, + "name": "Compound_49696", + "mw": 309.37 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)C[NH+]4CCOCC4.[Cl-]", + "cid": 49697, + "name": "Compound_49697", + "mw": 401.89 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)CN4CCOCC4", + "cid": 49698, + "name": "Compound_49698", + "mw": 365.43 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2C[NH+]3CCOCC3)OC)C4=CC=CC=C4.[Cl-]", + "cid": 49699, + "name": "Compound_49699", + "mw": 401.89 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C4=CC=CC=C4", + "cid": 49700, + "name": "Compound_49700", + "mw": 365.43 + }, + { + "smiles": "C1COCC[NH+]1CC2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)O.[Cl-]", + "cid": 49701, + "name": "Compound_49701", + "mw": 373.84 + }, + { + "smiles": "C1COCCN1CC2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)O", + "cid": 49702, + "name": "Compound_49702", + "mw": 337.38 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)C[NH+]4CCCCC4.[Cl-]", + "cid": 49703, + "name": "Compound_49703", + "mw": 399.92 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)CN4CCCCC4", + "cid": 49704, + "name": "Compound_49704", + "mw": 363.46 + }, + { + "smiles": "C[NH+]1CCC[NH+](CC1)C2=C3CCCCCC3=NC4=CC=CC=C42.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", + "cid": 49705, + "name": "Compound_49705", + "mw": 489.53 + }, + { + "smiles": "CN1CCCN(CC1)C2=C3CCCCCC3=NC4=CC=CC=C42", + "cid": 49706, + "name": "Compound_49706", + "mw": 309.46 + }, + { + "smiles": "CC[NH+](CC)CCSC(=O)C1(CC1)C2=CC=CC=C2.[Cl-]", + "cid": 49707, + "name": "Compound_49707", + "mw": 313.89 + }, + { + "smiles": "CCN(CC)CCSC(=O)C1(CC1)C2=CC=CC=C2", + "cid": 49708, + "name": "Compound_49708", + "mw": 277.43 + }, + { + "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCC[NH2+]CC3=CC=CC=C3.[Cl-]", + "cid": 49709, + "name": "Compound_49709", + "mw": 331.84 + }, + { + "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCNCC3=CC=CC=C3", + "cid": 49710, + "name": "Compound_49710", + "mw": 295.38 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(CC1)C2=CC=CC=C2.[Cl-]", + "cid": 49711, + "name": "Compound_49711", + "mw": 297.83 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(CC1)C2=CC=CC=C2", + "cid": 49712, + "name": "Compound_49712", + "mw": 261.36 + }, + { + "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCC[NH+]3CCOCC3.[Cl-]", + "cid": 49713, + "name": "Compound_49713", + "mw": 325.84 + }, + { + "smiles": "C1CC1(C2=CC=CC=C2)C(=O)OCCCN3CCOCC3", + "cid": 49714, + "name": "Compound_49714", + "mw": 289.38 + }, + { + "smiles": "CC(=O)OCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl", + "cid": 49715, + "name": "Compound_49715", + "mw": 370.84 + }, + { + "smiles": "CC1CN2CC(=O)N(C3=CC=CC=C3C2C4=CC=CC=C14)C", + "cid": 49716, + "name": "Compound_49716", + "mw": 292.38 + }, + { + "smiles": "CN1C(=O)CN2CCC3=CC=CC=C3C2C4=CC=CC=C41", + "cid": 49717, + "name": "Compound_49717", + "mw": 278.36 + }, + { + "smiles": "CC[NH+]1CCC2=CC=CC=C2C1.[Cl-]", + "cid": 49718, + "name": "Compound_49718", + "mw": 197.71 + }, + { + "smiles": "CCN1CCC2=CC=CC=C2C1", + "cid": 49719, + "name": "Compound_49719", + "mw": 161.25 + }, + { + "smiles": "CC(C)CC(=O)C1=CC(=C(C=C1)O)O", + "cid": 49720, + "name": "Compound_49720", + "mw": 194.23 + }, + { + "smiles": "CC(C)C1=NOC2=NC(=NC=C12)C(C)(C)C", + "cid": 49721, + "name": "Compound_49721", + "mw": 219.29 + }, + { + "smiles": "C1CCC(C1)C(=O)C2=CC(=C(C=C2)O)O", + "cid": 49722, + "name": "Compound_49722", + "mw": 206.24 + }, + { + "smiles": "CC1=CC(=N)N(C=C1)CC(COC2=CC=C(C=C2)C(=O)C3CC3)O", + "cid": 49723, + "name": "Compound_49723", + "mw": 326.4 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)CCCC3", + "cid": 49724, + "name": "Compound_49724", + "mw": 260.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C[C@@H]([C@H]4O)O)C=C32", + "cid": 49725, + "name": "Compound_49725", + "mw": 262.31 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)[NH2+]CCOC.[Cl-]", + "cid": 49726, + "name": "Compound_49726", + "mw": 300.83 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)NCCOC", + "cid": 49727, + "name": "Compound_49727", + "mw": 264.37 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)(C)[NH2+]CCOC.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 49728, + "name": "Compound_49728", + "mw": 457.64 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CC(C)(C)NCCOC", + "cid": 49729, + "name": "Compound_49729", + "mw": 278.4 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CCC[NH2+]CCOC.[Cl-]", + "cid": 49730, + "name": "Compound_49730", + "mw": 300.83 + }, + { + "smiles": "CCC1=CC=CC=C1NC(=O)CCCNCCOC", + "cid": 49731, + "name": "Compound_49731", + "mw": 264.37 + }, + { + "smiles": "CCOCCNCC(=O)NC1=C(C=CC=C1C)C", + "cid": 49732, + "name": 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"CC1CCCC[NH+]1CCCOC(=O)NC2=CC=CC3=CC=CC=C32.[Cl-]", + "cid": 49790, + "name": "Compound_49790", + "mw": 362.9 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2O)O.O", + "cid": 49791, + "name": "Compound_49791", + "mw": 178.19 + }, + { + "smiles": "CC(C)C(CCN(C)C)(CC1=CC=CC2=CC=CC=C21)C(=O)N", + "cid": 49792, + "name": "Compound_49792", + "mw": 312.46 + }, + { + "smiles": "CC(C)C(CCN(C)C)(CC1=CC=CC2=CC=CC=C21)C#N", + "cid": 49793, + "name": "Compound_49793", + "mw": 294.44 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C=CCC2=CC=CC=C12.[Cl-]", + "cid": 49794, + "name": "Compound_49794", + "mw": 309.84 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C=CCC2=CC=CC=C12", + "cid": 49795, + "name": "Compound_49795", + "mw": 273.38 + }, + { + "smiles": "C[NH+](C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 49796, + "name": "Compound_49796", + "mw": 386.75 + }, + { + "smiles": "CN(C)C1CCCC2=C(C=CC(=C12)Cl)OCC3=CC=C(C=C3)Cl", + "cid": 49797, + "name": "Compound_49797", + "mw": 350.29 + }, + { + "smiles": "COC1=C(C=C2CCCC2=C1)CCNC(=O)CC3=CC=CC=C3", + "cid": 49798, + "name": "Compound_49798", + "mw": 309.41 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", + "cid": 49799, + "name": "Compound_49799", + "mw": 865.24 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", + "cid": 49800, + "name": "Compound_49800", + "mw": 670.02 + }, + { + "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", + "cid": 49801, + "name": "Compound_49801", + "mw": 823.16 + }, + { + "smiles": "CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", + "cid": 49802, + "name": "Compound_49802", + "mw": 627.94 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl", + "cid": 49803, + "name": "Compound_49803", + "mw": 321.97 + }, + { + "smiles": "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)NC2=CC=C(C=C2)N(C)C", + "cid": 49804, + "name": "Compound_49804", + "mw": 345.4 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=C[C@@H]([C@H]4O)O", + "cid": 49805, + "name": "Compound_49805", + "mw": 262.31 + }, + { + "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O", + "cid": 49806, + "name": "Compound_49806", + "mw": 837.18 + }, + { + "smiles": "CCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I", + "cid": 49807, + "name": "Compound_49807", + "mw": 641.97 + }, + { + "smiles": "CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C", + "cid": 49808, + "name": "Compound_49808", + "mw": 449.53 + }, + { + "smiles": "CCN(CC)CC(=O)C1=C2CCCC2=CC3=C1CCC3", + "cid": 49811, + "name": "Compound_49811", + "mw": 271.4 + }, + { + "smiles": "CCCN(CCC)CC(=O)C1=C2CCCC2=CC3=C1CCC3", + "cid": 49813, + "name": "Compound_49813", + "mw": 299.46 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49815, + "name": "Compound_49815", + "mw": 319.45 + }, + { + "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49817, + "name": "Compound_49817", + "mw": 347.5 + }, + { + "smiles": "C#CCN(CC1=CC=CC=C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49819, + "name": "Compound_49819", + "mw": 343.47 + }, + { + "smiles": "C1CCN(C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49821, + "name": "Compound_49821", + "mw": 269.39 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49823, + "name": "Compound_49823", + "mw": 283.42 + }, + { + "smiles": "C1CC2=CC3=C(CCC3)C(=C2C1)C(=O)CN4CCOCC4", + "cid": 49825, + "name": "Compound_49825", + "mw": 285.39 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4.Cl.Cl", + "cid": 49826, + "name": "Compound_49826", + "mw": 371.35 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=C3CCCC3=CC4=C2CCC4", + "cid": 49827, + "name": "Compound_49827", + "mw": 298.43 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC(=C4)C(F)(F)F", + "cid": 49828, + "name": "Compound_49828", + "mw": 501.89 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C", + "cid": 49829, + "name": "Compound_49829", + "mw": 447.92 + }, + { + "smiles": "C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O", + "cid": 49830, + "name": "Compound_49830", + "mw": 643.77 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CC(=C(C=C3)Cl)Cl", + "cid": 49831, + "name": "Compound_49831", + "mw": 263.13 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)OC(=O)C3=CC=CC=C3", + "cid": 49832, + "name": "Compound_49832", + "mw": 345.4 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 49833, + "name": "Compound_49833", + "mw": 416.3 + }, + { + "smiles": "CC1=C(C(=CC=C1)OCC2=NCC[NH2+]2)C.[Cl-]", + "cid": 49834, + "name": "Compound_49834", + "mw": 240.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)OCC2=NCCN2)C", + "cid": 49835, + "name": "Compound_49835", + "mw": 204.27 + }, + { + "smiles": "C1(=C(SN=C1Cl)C(=O)O)Cl", + "cid": 49837, + "name": "Compound_49837", + "mw": 198.03 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)C(C(C=C4)O)O", + "cid": 49838, + "name": "Compound_49838", + "mw": 276.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)CO", + "cid": 49839, + "name": "Compound_49839", + "mw": 258.32 + }, + { + "smiles": "CCN(CC(CN=C(N)N)O)C1=CC=CC=C1", + "cid": 49841, + "name": "Compound_49841", + "mw": 236.32 + }, + { + "smiles": "C1=CC=C(C=C1)N(CC(CN=C(N)N)O)C2=CC=CC=C2", + "cid": 49843, + "name": "Compound_49843", + "mw": 284.36 + }, + { + "smiles": "CC1=CC=CC=C1NCC(CN=C(N)N)O", + "cid": 49845, + "name": "Compound_49845", + "mw": 222.29 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)[NH2+]CC(C[NH2+]C(=N)N)O.[O-]S(=O)(=O)[O-]", + "cid": 49846, + "name": "Compound_49846", + "mw": 334.4 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)NCC(CN=C(N)N)O", + "cid": 49847, + "name": "Compound_49847", + "mw": 236.32 + }, + { + "smiles": "CC1=CC(=C(C=C1)NCC(CN=C(N)N)O)Br", + "cid": 49849, + "name": "Compound_49849", + "mw": 301.19 + }, + { + "smiles": "COC1=CC=CC=C1NCC(C[NH+]=C([NH3+])N)O.[O-]S(=O)(=O)[O-]", + "cid": 49850, + "name": "Compound_49850", + "mw": 336.37 + }, + { + "smiles": "COC1=CC=CC=C1NCC(CN=C(N)N)O", + "cid": 49851, + "name": "Compound_49851", + "mw": 238.29 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C=C4C5=CC(=C6C7=CC=CC=C7C(=O)C8=C6C5=C(C=C8)C9=C4C3=C(C2=O)C=C9)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 49852, + "name": "Compound_49852", + "mw": 546.49 + }, + { + "smiles": "COP(=S)(C1=CC=CC=C1)[O-].[K+]", + "cid": 49853, + "name": "Compound_49853", + "mw": 226.28 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=C(C4=C1C=C(C=C4)O)C)C=CC(=C3)O", + "cid": 49855, + "name": "Compound_49855", + "mw": 288.35 + }, + { + "smiles": "CCCCCC=CCCCOC(=O)C", + "cid": 49856, + "name": "Compound_49856", + "mw": 198.31 + }, + { + "smiles": "CC(=O)NCC1=NC(=CC=C1)CNC(=O)C", + "cid": 49857, + "name": "Compound_49857", + "mw": 221.26 + }, 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"Compound_49874", + "mw": 335.44 + }, + { + "smiles": "CN(C)CC(C1=CC=CC=C1)OC(=O)C(C2=CC=CC=C2)O", + "cid": 49875, + "name": "Compound_49875", + "mw": 299.37 + }, + { + "smiles": "CN1C(=O)CN(C1=O)CC(C[Hg]Cl)OC", + "cid": 49876, + "name": "Compound_49876", + "mw": 421.25 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OCC)CC.O", + "cid": 49877, + "name": "Compound_49877", + "mw": 487.93 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OCC)CC", + "cid": 49878, + "name": "Compound_49878", + "mw": 469.91 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC(C)C)CC.O", + "cid": 49879, + "name": "Compound_49879", + "mw": 501.95 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC(C)C)CC", + "cid": 49880, + "name": "Compound_49880", + "mw": 483.94 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC)CC.O", + "cid": 49881, + "name": "Compound_49881", + "mw": 473.9 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC)CC", + "cid": 49882, + "name": "Compound_49882", + "mw": 455.88 + }, + { + "smiles": "CCN(CC)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3", + "cid": 49883, + "name": "Compound_49883", + "mw": 313.47 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)N(CC(C[Hg])OCCO)C(=O)O", + "cid": 49885, + "name": "Compound_49885", + "mw": 496.89 + }, + { + "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)C=O", + "cid": 49886, + "name": "Compound_49886", + "mw": 196.25 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CC=N3", + "cid": 49887, + "name": "Compound_49887", + "mw": 358.4 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 49888, + "name": "Compound_49888", + "mw": 340.42 + }, + { + "smiles": "CC(CC1=CC=C(S1)Cl)[NH3+].[Cl-]", + "cid": 49889, + "name": "Compound_49889", + "mw": 212.14 + }, + { + "smiles": "CC(CC1=CC=C(S1)Cl)N", + "cid": 49890, + "name": "Compound_49890", + "mw": 175.68 + }, + { + "smiles": "CC(CC1=C(C=CS1)Cl)[NH3+].[Cl-]", + "cid": 49891, + "name": "Compound_49891", + "mw": 212.14 + }, + { + "smiles": "CC(CC1=C(C=CS1)Cl)N", + "cid": 49892, + "name": "Compound_49892", + "mw": 175.68 + }, + { + "smiles": "CC(CC1=CC(=CS1)Cl)[NH3+].[Cl-]", + "cid": 49893, + "name": "Compound_49893", + "mw": 212.14 + }, + { + "smiles": "CC(CC1=CC(=CS1)Cl)N", + "cid": 49894, + "name": "Compound_49894", + "mw": 175.68 + }, + { + "smiles": "CC(CC1=C(C(=CS1)Cl)Cl)[NH3+].[Cl-]", + "cid": 49895, + "name": "Compound_49895", + "mw": 246.59 + }, + { + "smiles": "CC(CC1=C(C(=CS1)Cl)Cl)N", + "cid": 49896, + "name": "Compound_49896", + "mw": 210.13 + }, + { + "smiles": "CC(CC1=CC(=C(S1)Cl)Cl)[NH3+].[Cl-]", + "cid": 49897, + "name": "Compound_49897", + "mw": 246.59 + }, + { + "smiles": "CC(CC1=CC(=C(S1)Cl)Cl)N", + "cid": 49898, + "name": "Compound_49898", + "mw": 210.13 + }, + { + "smiles": "CC(CC1=C(C=C(S1)Cl)Cl)[NH3+].[Cl-]", + "cid": 49899, + "name": "Compound_49899", + "mw": 246.59 + }, + { + "smiles": "CC(CC1=C(C=C(S1)Cl)Cl)N", + "cid": 49900, + "name": "Compound_49900", + "mw": 210.13 + }, + { + "smiles": "CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C", + "cid": 49901, + "name": "Compound_49901", + "mw": 494.48 + }, + { + "smiles": "CCCCCCCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCCCCCCC)S(=O)(=O)[O-].[NH4+]", + "cid": 49902, + "name": "Compound_49902", + "mw": 477.76 + }, + { + "smiles": "CCCCCCCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCCCCCCC)S(=O)(=O)O", + "cid": 49903, + "name": "Compound_49903", + "mw": 460.72 + }, + { + "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)N", + "cid": 49905, + "name": "Compound_49905", + "mw": 232.11 + }, + { + "smiles": "CC[NH+](CC)CCN=C(NC1=C(C=CC=C1Cl)Cl)N(C)C.[Cl-]", + "cid": 49906, + "name": "Compound_49906", + "mw": 367.75 + }, + { + "smiles": "CCN(CC)CCN=C(NC1=C(C=CC=C1Cl)Cl)N(C)C", + "cid": 49907, + "name": "Compound_49907", + "mw": 331.29 + }, + { + "smiles": "C[NH+](C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)OC.[Cl-]", + "cid": 49908, + "name": "Compound_49908", + "mw": 374.7 + }, + { + "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)OC", + "cid": 49909, + "name": "Compound_49909", + "mw": 338.24 + }, + { + "smiles": "C[NH+](C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 49910, + "name": "Compound_49910", + "mw": 379.12 + }, + { + "smiles": "CN(C)C(=NC1=C(C=CC=C1Cl)Cl)NC2=CC=C(C=C2)Cl", + "cid": 49911, + "name": "Compound_49911", + "mw": 342.66 + }, + { + "smiles": "CCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.CS(=O)(=O)[O-]", + "cid": 49912, + "name": "Compound_49912", + "mw": 371.54 + }, + { + "smiles": "CCCCCCCNC1CCCC2=C1C=CC(=C2)OC", + "cid": 49913, + "name": "Compound_49913", + "mw": 275.44 + }, + { + "smiles": "CCCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.[Cl-]", + "cid": 49914, + "name": "Compound_49914", + "mw": 325.92 + }, + { + "smiles": "CCCCCCCCNC1CCCC2=C1C=CC(=C2)OC", + "cid": 49915, + "name": "Compound_49915", + "mw": 289.46 + }, + { + "smiles": "CCCCCCCCC[NH2+]C1CCCC2=C1C=CC(=C2)OC.[Cl-]", + "cid": 49916, + "name": "Compound_49916", + "mw": 339.95 + }, + { + "smiles": "CCCCCCCCCNC1CCCC2=C1C=CC(=C2)OC", + "cid": 49917, + "name": "Compound_49917", + "mw": 303.49 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(CCC2)[NH2+]C3CCCCC3.[Cl-]", + "cid": 49918, + "name": "Compound_49918", + "mw": 295.85 + }, + { + "smiles": "COC1=CC2=C(C=C1)C(CCC2)NC3CCCCC3", + "cid": 49919, + "name": "Compound_49919", + "mw": 259.39 + }, + { + "smiles": "CN(C1CC1)C2CCC3=C(C2)C=CC(=C3)OC", + "cid": 49920, + "name": "Compound_49920", + "mw": 231.34 + }, + { + "smiles": "CC1C(CCC2=C1C=CC=C2OC)NC3CC3", + "cid": 49921, + "name": "Compound_49921", + "mw": 231.34 + }, + { + "smiles": "COC1=CC2=C(CC(CC2)NCCCCl)C=C1", + "cid": 49922, + "name": "Compound_49922", + "mw": 253.77 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 49923, + "name": "Compound_49923", + "mw": 340.42 + }, + { + "smiles": "CC1=CC2=C(C=CC(C2O)O)C3=C1C4=CC=CC=C4C=C3", + "cid": 49924, + "name": "Compound_49924", + "mw": 276.33 + }, + { + "smiles": "CCCC=C(C)C1(C(=O)NC(=O)NC1=O)CC", + "cid": 49925, + "name": "Compound_49925", + "mw": 238.29 + }, + { + "smiles": "CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O", + "cid": 49926, + "name": "Compound_49926", + "mw": 650.76 + }, + { + "smiles": "C(CN)N.C(CN)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 49927, + "name": "Compound_49927", + "mw": 264.06 + }, + { + "smiles": "C(CC=CCl)C=CCl", + "cid": 49928, + "name": "Compound_49928", + "mw": 151.04 + }, + { + "smiles": "CCCC(=O)OCN(C)N=O", + "cid": 49929, + "name": "Compound_49929", + "mw": 160.17 + }, + { + "smiles": "[2H]C([2H])([2H])N(COC(=O)C)N=O", + "cid": 49930, + "name": "Compound_49930", + "mw": 135.14 + }, + { + "smiles": "C1=C2C3=C(C(=CC(=C3Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", + "cid": 49931, + "name": "Compound_49931", + "mw": 374.86 + }, + { + "smiles": "CCC(CCC(C)C1CCC2(C1CCC3C2CCC4(C3CCCC4)C)C)C(C)C", + "cid": 49932, + "name": "Compound_49932", + "mw": 400.74 + }, + { + "smiles": "CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.CCS(=O)(=O)[O-]", + "cid": 49933, + "name": "Compound_49933", + "mw": 427.65 + }, + { + "smiles": "CCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", + "cid": 49934, + "name": "Compound_49934", + "mw": 455.71 + }, + { + "smiles": "CCCCS(=O)(=O)O", + "cid": 49935, + "name": "Compound_49935", + "mw": 138.19 + }, + { + "smiles": "CCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", + "cid": 49936, + "name": "Compound_49936", + "mw": 483.76 + }, + { + "smiles": "CCCCCCS(=O)(=O)O", + "cid": 49937, + "name": "Compound_49937", + "mw": 166.24 + }, + { + "smiles": "CCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", + "cid": 49938, + "name": "Compound_49938", + "mw": 511.81 + }, + { + "smiles": "CCCCCCCCS(=O)(=O)O", + "cid": 49939, + "name": "Compound_49939", + "mw": 194.3 + }, + { + "smiles": "CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O", + "cid": 49940, + "name": "Compound_49940", + "mw": 398.5 + }, + { + "smiles": "CN(C#N)N=CC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 49942, + "name": "Compound_49942", + "mw": 204.19 + }, + { + "smiles": "C(=O)(C(=O)[O-])[O-].N.N.[Fe+2]", + "cid": 49943, + "name": "Compound_49943", + "mw": 177.93 + }, + { + "smiles": "C1COC(CN1)CC(=O)NC2=C(C=CC=C2Cl)Cl", + "cid": 49944, + "name": "Compound_49944", + "mw": 289.16 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)NC(=O)CN(CCO)CCO)Cl", + "cid": 49945, + "name": "Compound_49945", + "mw": 307.18 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)NC2=C(C=CC=C2Cl)Cl", + "cid": 49946, + "name": "Compound_49946", + "mw": 302.21 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)NC(=O)CN)Cl", + "cid": 49947, + "name": "Compound_49947", + "mw": 219.07 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl", + "cid": 49948, + "name": "Compound_49948", + "mw": 309.62 + }, + { + "smiles": "C1COCCN1CC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 49949, + "name": "Compound_49949", + "mw": 323.61 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)[N+](=O)[O-])Cl", + "cid": 49950, + "name": "Compound_49950", + "mw": 320.18 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)N)Cl", + "cid": 49951, + "name": "Compound_49951", + "mw": 290.19 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)N(C)C)Cl", + "cid": 49952, + "name": "Compound_49952", + "mw": 318.25 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)NCC2=CC=CC=C2)Cl", + "cid": 49953, + "name": "Compound_49953", + "mw": 380.32 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)OCC2=CC=CC=C2)Cl", + "cid": 49954, + "name": "Compound_49954", + "mw": 381.3 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Cl)OC)Cl", + "cid": 49955, + "name": "Compound_49955", + "mw": 305.21 + }, + { + "smiles": "CCCCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O", + "cid": 49956, + "name": "Compound_49956", + "mw": 539.87 + }, + { + "smiles": "CCCCCCCCCCS(=O)(=O)O", + "cid": 49957, + "name": "Compound_49957", + "mw": 222.35 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3C(=CC2=C(C4=CC=CC=C14)CCl)F", + "cid": 49958, + "name": "Compound_49958", + "mw": 308.78 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3C(=CC2=C(C4=CC=CC=C14)CO)F", + "cid": 49959, + "name": "Compound_49959", + "mw": 290.34 + }, + { + "smiles": "CC1([C@@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(F)F)C", + "cid": 49961, + "name": "Compound_49961", + "mw": 383.39 + }, + { + "smiles": "CC1([C@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(F)F)C", + "cid": 49962, + "name": "Compound_49962", + "mw": 383.39 + }, + { + "smiles": "C1CC2=C(C3C1O3)C4=C(C=C2)C5=CC=CC=C5C=C4", + "cid": 49963, + "name": "Compound_49963", + "mw": 246.31 + }, + { + "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)(OCC(F)(F)F)OCC(F)(F)F", + "cid": 49964, + "name": "Compound_49964", + "mw": 460.35 + }, + { + "smiles": "CC(=CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O)C", + "cid": 49965, + "name": "Compound_49965", + "mw": 498.62 + }, + { + "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O", + "cid": 49966, + "name": "Compound_49966", + "mw": 982.55 + }, + { + "smiles": "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O", + "cid": 49967, + "name": "Compound_49967", + "mw": 884.47 + }, + { + "smiles": "CC(C)NC1=NC(=NC(=N1)N(C)C#N)NC(C)C", + "cid": 49968, + "name": "Compound_49968", + "mw": 249.32 + }, + { + "smiles": "CCCCCC(CCCCS(=O)(=O)O)C1=CC=CC=C1", + "cid": 49969, + "name": "Compound_49969", + "mw": 298.45 + }, + { + "smiles": "C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N", + "cid": 49970, + "name": "Compound_49970", + "mw": 184.2 + }, + { + "smiles": "CC1=CC=CN2C1=NC3=C2N=C(C=C3)N", + "cid": 49971, + "name": "Compound_49971", + "mw": 198.23 + }, + { + "smiles": "C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C(=C2Br)Br)Br)Br", + "cid": 49972, + "name": "Compound_49972", + "mw": 706.48 + }, + { + "smiles": "C1=C2C3=CC(=C(C=C3OC2=CC(=C1Br)Br)Br)Br", + "cid": 49973, + "name": "Compound_49973", + "mw": 483.78 + }, + { + "smiles": "CCN(CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4", + "cid": 49974, + "name": "Compound_49974", + "mw": 339.48 + }, + { + "smiles": "CC[NH+](CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4.CC[NH+](CC)CCC1C=CC2=NC3=C(CCCCC3)N4C2=C1C(=O)C4.[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O", + "cid": 49975, + "name": "Compound_49975", + "mw": 829.05 + }, + { + "smiles": "CCOC(=O)CN(C(=O)N)N=O", + "cid": 49976, + "name": "Compound_49976", + "mw": 175.14 + }, + { + "smiles": "CCOC(=O)C(CC1=CC=CC=C1)N(C(=O)N)N=O", + "cid": 49977, + "name": "Compound_49977", + "mw": 265.27 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)N(C(=O)N)N=O", + "cid": 49978, + "name": "Compound_49978", + "mw": 237.21 + }, + { + "smiles": "CCOC(=O)C(C)N(C(=O)N)N=O", + "cid": 49979, + "name": "Compound_49979", + "mw": 189.17 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)N)N.Cl.Cl", + "cid": 49980, + "name": "Compound_49980", + "mw": 225.12 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)N)N", + "cid": 49981, + "name": "Compound_49981", + "mw": 152.2 + }, + { + "smiles": "CCCN(C(=O)C)N=O", + "cid": 49982, + "name": "Compound_49982", + "mw": 130.15 + }, + { + "smiles": "CC1=CC=CC=C1C2SCCS2", + "cid": 49983, + "name": "Compound_49983", + "mw": 196.34 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)N=[N+]=[N-]", + "cid": 49984, + "name": "Compound_49984", + "mw": 207.24 + }, + { + "smiles": "CC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])OC", + "cid": 49985, + "name": "Compound_49985", + "mw": 211.17 + }, + { + "smiles": "COCCN(CCOC)N=O", + "cid": 49986, + "name": "Compound_49986", + "mw": 162.19 + }, + { + "smiles": "CCOCCN(CCOCC)N=O", + "cid": 49987, + "name": "Compound_49987", + "mw": 190.24 + }, + { + "smiles": "CCCC(=O)OCCC(C)CCCC(C)C", + "cid": 49988, + "name": "Compound_49988", + "mw": 228.38 + }, 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"CC(C)C1CCC2C(=CCC3C2(CCCC3(C)C(=O)OC)C)C1", + "cid": 49998, + "name": "Compound_49998", + "mw": 318.5 + }, + { + "smiles": "CC(C)CC(=O)OCC1=COC=C2C1=CC=C2C=O", + "cid": 49999, + "name": "Compound_49999", + "mw": 260.29 + }, + { + "smiles": "CCOC1=C(C=NN(C1=O)C)N(CCO)CC(=O)O", + "cid": 50000, + "name": "Compound_50000", + "mw": 271.27 + }, + { + "smiles": "CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl", + "cid": 50001, + "name": "Compound_50001", + "mw": 532.47 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C=C2C(=O)NC(=O)N2", + "cid": 50002, + "name": "Compound_50002", + "mw": 216.2 + }, + { + "smiles": "CC(C)OCCOC(=O)N", + "cid": 50005, + "name": "Compound_50005", + "mw": 147.17 + }, + { + "smiles": "CC(C)CCCC(C)OC(=O)C", + "cid": 50006, + "name": "Compound_50006", + "mw": 172.27 + }, + { + "smiles": "CCCC(C)CCC(C)N", + "cid": 50007, + "name": "Compound_50007", + "mw": 143.27 + }, + { + "smiles": "CC(C)COC(=O)NCO", + "cid": 50008, + "name": "Compound_50008", + "mw": 147.17 + }, + { + "smiles": "CCCCOC(=O)OCC1=CC=C(C=C1)I", + "cid": 50009, + "name": "Compound_50009", + "mw": 334.15 + }, + { + "smiles": "CCCCCCOC(=O)OCC1=CC=CC=C1", + "cid": 50010, + "name": "Compound_50010", + "mw": 236.31 + }, + { + "smiles": "CCCCCCOC(=O)OCC1=CC(=CC=C1)I", + "cid": 50011, + "name": "Compound_50011", + "mw": 362.21 + }, + { + "smiles": "CCCCCC(=O)OCC1=CC=C(C=C1)I", + "cid": 50012, + "name": "Compound_50012", + "mw": 332.18 + }, + { + "smiles": "CCCCCCCC(=O)OCC1=CC=C(C=C1)I", + "cid": 50013, + "name": "Compound_50013", + "mw": 360.24 + }, + { + "smiles": "CCCCCCOC(=O)NCC1=CC=C(C=C1)I", + "cid": 50014, + "name": "Compound_50014", + "mw": 361.22 + }, + { + "smiles": "C1=CC(=CC=C1COC(=O)NCCCCCC(=O)O)I", + "cid": 50015, + "name": "Compound_50015", + "mw": 391.2 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)N)N.OS(=O)(=O)O", + "cid": 50020, + "name": "Compound_50020", + "mw": 250.28 + }, + { + "smiles": "COC1=C(NC=N1)[N+](=O)[O-]", + "cid": 50021, + "name": "Compound_50021", + "mw": 143.1 + }, + { + "smiles": "CCCCCCCCCCCCCCS(=O)(=O)O", + "cid": 50023, + "name": "Compound_50023", + "mw": 278.46 + }, + { + "smiles": "CC=CC(=O)OCCC(C)CCC=C(C)C", + "cid": 50024, + "name": "Compound_50024", + "mw": 224.34 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3", + "cid": 50026, + "name": "Compound_50026", + "mw": 362.41 + }, + { + "smiles": "C1=C(C=C(N=C1OCC(=O)O)Cl)Cl", + "cid": 50030, + "name": "Compound_50030", + "mw": 222.03 + }, + { + "smiles": "CC1([C@@H]([C@@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", + "cid": 50031, + "name": "Compound_50031", + "mw": 449.86 + }, + { + "smiles": "C[NH+](C)CCOC(=O)NC1=CC=CC=C1OC.[Cl-]", + "cid": 50032, + "name": "Compound_50032", + "mw": 274.75 + }, + { + "smiles": "CN(C)CCOC(=O)NC1=CC=CC=C1OC", + "cid": 50033, + "name": "Compound_50033", + "mw": 238.29 + }, + { + "smiles": "C[NH+](C)CCOC(=O)NC1=CC(=CC=C1)OC.[Cl-]", + "cid": 50034, + "name": "Compound_50034", + "mw": 274.75 + }, + { + "smiles": "CN(C)CCOC(=O)NC1=CC(=CC=C1)OC", + "cid": 50035, + "name": "Compound_50035", + "mw": 238.29 + }, + { + "smiles": "C[NH+](C)CCOC(=O)NC1=CC=C(C=C1)OC.[Cl-]", + "cid": 50036, + "name": "Compound_50036", + "mw": 274.75 + }, + { + "smiles": "CN(C)CCOC(=O)NC1=CC=C(C=C1)OC", + "cid": 50037, + "name": "Compound_50037", + "mw": 238.29 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50038, + "name": "Compound_50038", + "mw": 288.77 + }, + { + "smiles": "CCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", + "cid": 50039, + "name": "Compound_50039", + "mw": 252.31 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50040, + "name": "Compound_50040", + "mw": 288.77 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", + "cid": 50041, + "name": "Compound_50041", + "mw": 252.31 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50042, + "name": "Compound_50042", + "mw": 302.8 + }, + { + "smiles": "CCCOC1=CC=CC=C1NC(=O)OCCN(C)C", + "cid": 50043, + "name": "Compound_50043", + "mw": 266.34 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50044, + "name": "Compound_50044", + "mw": 302.8 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", + "cid": 50045, + "name": "Compound_50045", + "mw": 266.34 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50046, + "name": "Compound_50046", + "mw": 302.8 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)NC(=O)OCCN(C)C", + "cid": 50047, + "name": "Compound_50047", + "mw": 266.34 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50048, + "name": "Compound_50048", + "mw": 316.83 + }, + { + "smiles": "CCCCOC1=CC=CC=C1NC(=O)OCCN(C)C", + "cid": 50049, + "name": "Compound_50049", + "mw": 280.37 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]", + "cid": 50050, + "name": "Compound_50050", + "mw": 316.83 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)NC(=O)OCCN(C)C", + "cid": 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"C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Fe+2]", + "cid": 50163, + "name": "Compound_50163", + "mw": 244.97 + }, + { + "smiles": "C#CC1(C2CCCC1C(N(C2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5)O", + "cid": 50164, + "name": "Compound_50164", + "mw": 421.54 + }, + { + "smiles": "CC1=CC(=CC(=C1)NO)C", + "cid": 50165, + "name": "Compound_50165", + "mw": 137.18 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=CC(=C(C=C2Br)O)OC", + "cid": 50167, + "name": "Compound_50167", + "mw": 364.28 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCC2=C(C=C(C=C2Br)O)OC", + "cid": 50169, + "name": "Compound_50169", + "mw": 350.26 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C=C(C=C2)O)OC", + "cid": 50171, + "name": "Compound_50171", + "mw": 285.39 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NCC2=C(C(=CC=C2)OC)O", + "cid": 50173, + "name": "Compound_50173", + "mw": 271.36 + }, + { + "smiles": "COC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=C2)O.[Cl-]", + "cid": 50174, + "name": "Compound_50174", + "mw": 293.79 + }, + { + "smiles": "COC1=C(C=CC(=C1)CNCCC2=CC=CC=C2)O", + "cid": 50175, + "name": "Compound_50175", + "mw": 257.33 + }, + { + "smiles": "COC1=CC=CC(=C1O)C[NH2+]CCC2=CC=CC=C2.[Cl-]", + "cid": 50176, + "name": "Compound_50176", + "mw": 293.79 + }, + { + "smiles": "COC1=CC=CC(=C1O)CNCCC2=CC=CC=C2", + "cid": 50177, + "name": "Compound_50177", + "mw": 257.33 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=C(C(=CC=C2)OC)O.[Cl-]", + "cid": 50178, + "name": "Compound_50178", + "mw": 323.82 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C(C(=CC=C2)OC)O", + "cid": 50179, + "name": "Compound_50179", + "mw": 287.36 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C[NH2+]CCC2=CC=CC=C2)Br)O.[Cl-]", + "cid": 50180, + "name": "Compound_50180", + "mw": 372.69 + }, + { + "smiles": "COC1=C(C(=CC(=C1)CNCCC2=CC=CC=C2)Br)O", + "cid": 50181, + "name": "Compound_50181", + "mw": 336.23 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)[NH2+]CC2=C(C(=CC=C2)OC)O.[Cl-]", + "cid": 50182, + "name": "Compound_50182", + "mw": 321.85 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C(=CC=C2)OC)O", + "cid": 50183, + "name": "Compound_50183", + "mw": 285.39 + }, + { + "smiles": "COC1=CC(=CC(=C1O)C[NH2+]CCC2=CC=CC=C2)Br.[Cl-]", + "cid": 50184, + "name": "Compound_50184", + "mw": 372.69 + }, + { + "smiles": "COC1=CC(=CC(=C1O)CNCCC2=CC=CC=C2)Br", + "cid": 50185, + "name": "Compound_50185", + "mw": 336.23 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)[NH2+]CC2=C(C(=CC(=C2)Br)OC)O.[Cl-]", + "cid": 50186, + "name": "Compound_50186", + "mw": 400.74 + }, + { + "smiles": "CC(C)(CC1=CC=CC=C1)NCC2=C(C(=CC(=C2)Br)OC)O", + "cid": 50187, + "name": "Compound_50187", + "mw": 364.28 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH2+]CC2=C(C(=CC(=C2)Br)OC)O.[Cl-]", + "cid": 50188, + "name": "Compound_50188", + "mw": 402.72 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)NCC2=C(C(=CC(=C2)Br)OC)O", + "cid": 50189, + "name": "Compound_50189", + "mw": 366.25 + }, + { + "smiles": "CC(=O)O[C@H]1CC2CCC3C([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5(C3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]", + "cid": 50190, + "name": "Compound_50190", + "mw": 762.71 + }, + { + "smiles": "CCC(C)C1=CC(=CC=C1)N", + "cid": 50193, + "name": "Compound_50193", + "mw": 149.24 + }, + { + "smiles": "CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O", + "cid": 50194, + "name": "Compound_50194", + "mw": 383.41 + }, + { + "smiles": "CON=C(C1=CN=C(S1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O", + "cid": 50196, + "name": "Compound_50196", + "mw": 383.41 + }, + { + "smiles": "C1=CC2=C3C(=C1)C(=CC4=C3C(=CC(=C4)Cl)C=C2)Cl", + "cid": 50197, + "name": "Compound_50197", + "mw": 271.15 + }, + { + "smiles": "C1CCC(CC1)NSC2=NC3=CC=CC=C3N2", + "cid": 50198, + "name": "Compound_50198", + "mw": 247.37 + }, + { + "smiles": "CN(C(=O)OC1=CC=CC=C1)N=O", + "cid": 50199, + "name": "Compound_50199", + "mw": 180.16 + }, + { + "smiles": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O", + "cid": 50200, + "name": "Compound_50200", + "mw": 412.39 + }, + { + "smiles": "CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O", + "cid": 50201, + "name": "Compound_50201", + "mw": 446.84 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC=C3[N+](=O)[O-]", + "cid": 50202, + "name": "Compound_50202", + "mw": 223.23 + }, + { + "smiles": "C(C(CCl)Cl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl", + "cid": 50203, + "name": "Compound_50203", + "mw": 430.91 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C", + "cid": 50204, + "name": "Compound_50204", + "mw": 490.94 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3C(=O)N2CCC4=CC(=C(C=C4)O)O", + "cid": 50205, + "name": "Compound_50205", + "mw": 415.45 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NCC2=NC3=C(C=CC=C3Br)C(=O)N2CCC4=CC(=C(C=C4)O)O", + "cid": 50206, + "name": "Compound_50206", + "mw": 494.35 + }, + { + "smiles": "CCOC(=O)C1[C@@H](CC(O1)C2([C@@H](C(C3(O2)C(C=CC4(O3)[C@@H](C[C@@H]([C@H](O4)C(C)C(=O)[C@@H](C)C([C@H](C)CC(C)C5=C(C(=C(C=C5)C)O)C(=O)O)O)C)C)O)C)OC)C)O", + "cid": 50207, + "name": "Compound_50207", + "mw": 804.97 + }, + { + "smiles": "CCC1=C(C(=C(C=C1)C(C)C[C@@H](C)C([C@H](C)C(=O)C(C)[C@@H]2[C@H](C[C@H](C3(O2)C=CC(C4(O3)C([C@H](C(O4)(C)C5C[C@H](C(O5)C(=O)OCC)O)OC)C)O)C)C)O)C(=O)O)O", + "cid": 50208, + "name": "Compound_50208", + "mw": 819.0 + }, + { + "smiles": "CCSC1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SCC", + "cid": 50209, + "name": "Compound_50209", + "mw": 424.65 + }, + { + "smiles": "CC1(C(C1C(=O)OC(C#N)C2=NC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", + "cid": 50210, + "name": "Compound_50210", + "mw": 417.29 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C", + "cid": 50211, + "name": "Compound_50211", + "mw": 262.31 + }, + { + "smiles": "CCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC", + "cid": 50212, + "name": "Compound_50212", + "mw": 335.45 + }, + { 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"smiles": "CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)Cl", + "cid": 50230, + "name": "Compound_50230", + "mw": 240.69 + }, + { + "smiles": "CC(C1=CC=CC=C1)N(C)N=O", + "cid": 50231, + "name": "Compound_50231", + "mw": 164.21 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)N(C)N=O", + "cid": 50232, + "name": "Compound_50232", + "mw": 178.23 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)C)C(=O)O", + "cid": 50233, + "name": "Compound_50233", + "mw": 178.23 + }, + { + "smiles": "CC(C)(CC12CC3CC(C1)CC(C3)C2)N", + "cid": 50234, + "name": "Compound_50234", + "mw": 207.36 + }, + { + "smiles": "C[NH+](C)C1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 50235, + "name": "Compound_50235", + "mw": 329.92 + }, + { + "smiles": "CN(C)C1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 50236, + "name": "Compound_50236", + "mw": 293.45 + }, + { + "smiles": "C1CC(CCC(C1)(C2=CC=CC=C2)C3=CC=CC=C3)N", + "cid": 50238, + "name": "Compound_50238", + "mw": 265.4 + }, + { + "smiles": "CNC1CCCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 50240, + "name": "Compound_50240", + "mw": 279.43 + }, + { + "smiles": "CCCC=CCCCCCOC(=O)C", + "cid": 50241, + "name": "Compound_50241", + "mw": 198.31 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C6=CC=CC=C64)C)N.[Cl-].[Cl-]", + "cid": 50242, + "name": "Compound_50242", + "mw": 597.55 + }, + { + "smiles": "C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C6=CC=CC=C64)C)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O", + "cid": 50244, + "name": "Compound_50244", + "mw": 761.6 + }, + { + "smiles": "C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C6=CC=CC=C64)C)N.[Cl-].[Cl-]", + "cid": 50246, + "name": "Compound_50246", + "mw": 625.56 + }, + { + "smiles": "CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl", + "cid": 50248, + "name": "Compound_50248", + "mw": 359.66 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C=C3Br)Br)Br)Br)Br", + "cid": 50249, + "name": "Compound_50249", + "mw": 562.67 + }, + { + "smiles": "CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", + "cid": 50250, + "name": "Compound_50250", + "mw": 604.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CC(=C2CC3=C(C=C(C4=CC=CC=C43)O)O)O)O", + "cid": 50251, + "name": "Compound_50251", + "mw": 332.36 + }, + { + "smiles": "C1=CC(=CC2=C1C=CC(=C2CC3=C(C=CC4=C3C=C(C=C4)O)O)O)O", + "cid": 50252, + "name": "Compound_50252", + "mw": 332.35 + }, + { + "smiles": "CC(=O)OC1=CC(=C(C2=CC=CC=C21)CC3=C(C=C(C4=CC=CC=C43)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 50253, + "name": "Compound_50253", + "mw": 500.5 + }, + { + "smiles": "CC(=O)OC1=C(C2=CC=CC=C2C=C1C(=O)O)CC3=C(C(=CC4=CC=CC=C43)C(=O)O)OC(=O)C", + "cid": 50254, + "name": "Compound_50254", + "mw": 472.45 + }, + { + "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])Cl)C(F)(F)F", + "cid": 50255, + "name": "Compound_50255", + "mw": 225.55 + }, + { + "smiles": "C[C@@H]1[C@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C", + "cid": 50256, + "name": "Compound_50256", + "mw": 258.4 + }, + 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"Compound_50264", + "mw": 376.54 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+](CC)CC.[Cl-]", + "cid": 50265, + "name": "Compound_50265", + "mw": 400.99 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC", + "cid": 50266, + "name": "Compound_50266", + "mw": 364.53 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.[Cl-]", + "cid": 50267, + "name": "Compound_50267", + "mw": 370.92 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", + "cid": 50268, + "name": "Compound_50268", + "mw": 334.46 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.[Cl-]", + "cid": 50269, + "name": "Compound_50269", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", + "cid": 50270, + "name": "Compound_50270", + "mw": 348.49 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", + "cid": 50271, + "name": "Compound_50271", + "mw": 452.55 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCC2", + "cid": 50272, 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"mw": 237.31 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)C=O)C=C2", + "cid": 50282, + "name": "Compound_50282", + "mw": 230.27 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)NC(=O)OCCN(C)C)C", + "cid": 50285, + "name": "Compound_50285", + "mw": 308.42 + }, + { + "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-]", + "cid": 50286, + "name": "Compound_50286", + "mw": 514.78 + }, + { + "smiles": "CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N", + "cid": 50287, + "name": "Compound_50287", + "mw": 312.43 + }, + { + "smiles": "CCCCCCNC(=O)NC(=NCCCN1CCN(CC1)CCCN=C(N)NC(=O)NCCCCCC)N.CS(=O)(=O)O.CS(=O)(=O)O", + "cid": 50288, + "name": "Compound_50288", + "mw": 731.0 + }, + { + "smiles": "CCCCCCNC(=O)NC(=NCCCN1CCN(CC1)CCCN=C(N)NC(=O)NCCCCCC)N", + "cid": 50289, + "name": "Compound_50289", + "mw": 538.79 + }, + { + "smiles": "CC[NH+](CC)CCOC1=C(C=C2C(=C1OCC[NH+](CC)CC)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-].[Cl-].[Cl-]", + "cid": 50290, + "name": "Compound_50290", + "mw": 556.49 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C2C(=C1OCCN(CC)CC)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]", + "cid": 50291, + "name": "Compound_50291", + "mw": 483.57 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)CCCC(=O)N)Br", + "cid": 50292, + "name": "Compound_50292", + "mw": 299.17 + }, + { + "smiles": "C1=CC(=NC=C1C(Cl)(Cl)Cl)Cl", + "cid": 50293, + "name": "Compound_50293", + "mw": 230.91 + }, + { + "smiles": "CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O", + "cid": 50294, + "name": "Compound_50294", + "mw": 371.35 + }, + { + "smiles": "CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)[O-])C(=O)C=C(N2CC)C(=O)[O-].[Na+].[Na+]", + "cid": 50295, + "name": "Compound_50295", + "mw": 415.31 + }, + { + "smiles": "C1CCC2C(C1)C3=CC=CC=C3S2", + "cid": 50296, + "name": "Compound_50296", + "mw": 190.31 + }, + { + "smiles": "CCC(C)C(SC)SSC", + "cid": 50297, + "name": "Compound_50297", + "mw": 196.41 + }, + { + "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4", + "cid": 50298, + "name": "Compound_50298", + "mw": 378.5 + }, + { + "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3F)C4=CC=CC=C4.O.O", + "cid": 50299, + "name": "Compound_50299", + "mw": 432.52 + }, + { + "smiles": "CN(C)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3F)C4=CC=CC=C4", + "cid": 50300, + "name": "Compound_50300", + "mw": 396.49 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4", + "cid": 50301, + "name": "Compound_50301", + "mw": 406.56 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3C(F)(F)F)C4=CC=CC=C4", + "cid": 50302, + "name": "Compound_50302", + "mw": 474.55 + }, + { + "smiles": "C1COCCN1CCCNC(=O)C2=NN(C3=C2CSC4=C3C=CC=C4F)C5=CC=CC=C5", + "cid": 50303, + "name": "Compound_50303", + "mw": 452.56 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=NN(C3=C2CSC4=CC=CC=C43)C5=CC=CC=C5", + "cid": 50304, + "name": "Compound_50304", + "mw": 418.57 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=NN(C2=C1CS(=O)(=O)C3=CC=CC=C32)C4=CC=CC=C4", + "cid": 50305, + "name": "Compound_50305", + "mw": 438.55 + }, + { + "smiles": "C1COCCN1CCCNC(=O)C2=NN(C3=C2CS(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5", + "cid": 50306, + "name": "Compound_50306", + "mw": 466.56 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=NOC2=CSC3=CC=CCC3=C21", + "cid": 50307, + "name": "Compound_50307", + "mw": 331.44 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)OC)CCCN3CCN(CC3)C4=CC=CC=C4OC", + "cid": 50308, + "name": "Compound_50308", + "mw": 422.53 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)CCCN3CCN(CC3)C4=CC=CC=C4", + "cid": 50309, + "name": "Compound_50309", + "mw": 362.47 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)F)CCCN3CCN(CC3)C4=CC=CC=C4", + "cid": 50310, + "name": "Compound_50310", + "mw": 380.46 + }, + { + "smiles": "CC(CN(CC(C)Cl)N=O)Cl", + "cid": 50311, + "name": "Compound_50311", + "mw": 199.08 + }, + { + "smiles": "C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)I", + "cid": 50312, + "name": "Compound_50312", + "mw": 371.11 + }, + { + "smiles": "C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)I", + "cid": 50313, + "name": "Compound_50313", + "mw": 372.09 + }, + { + "smiles": "C1C[NH+]=C(N1)NNC2=CC=CC=C2Cl.[Cl-]", + "cid": 50314, + "name": "Compound_50314", + "mw": 247.13 + }, + { + "smiles": "C1CN=C(N1)NNC2=CC=CC=C2Cl", + "cid": 50315, + "name": "Compound_50315", + "mw": 210.67 + }, + { + "smiles": "CC1=C(CC(C(C1)(C#N)C#N)(C#N)C#N)C", + "cid": 50316, + "name": "Compound_50316", + "mw": 210.24 + }, + { + "smiles": "CC1C(CN1C2C3=CC=CC=C3CCC4=CC=CC=C24)NC", + "cid": 50317, + "name": "Compound_50317", + "mw": 292.43 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)OC", + "cid": 50318, + "name": "Compound_50318", + "mw": 308.43 + }, + { + "smiles": "CNC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 50319, + "name": "Compound_50319", + "mw": 252.36 + }, + { + "smiles": "CC(=O)OI(C1=CC=CC=C1OC)OC(=O)C", + "cid": 50320, + "name": "Compound_50320", + "mw": 352.12 + }, + { + "smiles": "C[NH2+]C1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]", + "cid": 50321, + "name": "Compound_50321", + "mw": 312.26 + }, 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}, + { + "smiles": "CCCCCC[NH2+]C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 50340, + "name": "Compound_50340", + "mw": 405.97 + }, + { + "smiles": "CCCCCCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 50341, + "name": "Compound_50341", + "mw": 369.51 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", + "cid": 50342, + "name": "Compound_50342", + "mw": 559.71 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", + "cid": 50343, + "name": "Compound_50343", + "mw": 463.6 + }, + { + "smiles": "CCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", + "cid": 50344, + "name": "Compound_50344", + "mw": 501.01 + }, + { + "smiles": "CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", + "cid": 50345, + "name": "Compound_50345", + "mw": 464.55 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", + "cid": 50346, + "name": "Compound_50346", + "mw": 515.04 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", + "cid": 50347, + "name": "Compound_50347", + "mw": 478.57 + }, + { + "smiles": "CCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", + "cid": 50348, + "name": "Compound_50348", + "mw": 529.06 + }, + { + "smiles": "CCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", + "cid": 50349, + "name": "Compound_50349", + "mw": 492.6 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1CCO", + "cid": 50350, + "name": "Compound_50350", + "mw": 179.22 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)CO)C=C[C@H]([C@@H]3O)O", + "cid": 50351, + "name": "Compound_50351", + "mw": 306.36 + }, + { + "smiles": "CC1=C2C3=C(C=CC2=C(C4=CC=CC=C14)CO)[C@H]([C@@H](C=C3)O)O", + "cid": 50352, + "name": "Compound_50352", + "mw": 306.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=C2CO)C=C[C@H]([C@@H]4O)O)CO", + "cid": 50353, + "name": "Compound_50353", + "mw": 322.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(O3)[N+](=O)[O-]", + "cid": 50354, + "name": "Compound_50354", + "mw": 213.19 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 50356, + "name": "Compound_50356", + "mw": 377.92 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 50357, + "name": "Compound_50357", + "mw": 341.46 + }, + { + "smiles": "CCCC(C)(C)SSCC[NH3+].[Cl-]", + "cid": 50358, + "name": "Compound_50358", + "mw": 229.84 + }, + { + "smiles": "CCCC(C)(C)SSCCN", + "cid": 50359, + "name": "Compound_50359", + "mw": 193.38 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=CC=CC=C2)[N+](=O)[O-]", + "cid": 50360, + "name": "Compound_50360", + "mw": 213.24 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)[O-].C(CC[NH3+])C[C@@H](C(=O)O)N", + "cid": 50361, + "name": "Compound_50361", + "mw": 406.5 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C=O", + "cid": 50362, + "name": "Compound_50362", + "mw": 253.3 + }, + { + "smiles": "C1=CC(=CC(=C1)N=NC2=CC=C(C=C2)N)CO", + "cid": 50363, + "name": "Compound_50363", + "mw": 227.27 + }, + { + "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC(=C2)CO", + "cid": 50364, + "name": "Compound_50364", + "mw": 241.29 + }, + { + "smiles": "CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C(=O)C", + "cid": 50365, + "name": "Compound_50365", + "mw": 267.33 + }, + { + "smiles": "CNC1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(=O)O", + "cid": 50366, + "name": "Compound_50366", + "mw": 255.28 + }, + { + "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", + "cid": 50367, + "name": "Compound_50367", + "mw": 305.45 + }, + { + "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=C(C=C2)O", + "cid": 50368, + "name": "Compound_50368", + "mw": 321.45 + }, + { + "smiles": "CC(C)(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O", + "cid": 50369, + "name": "Compound_50369", + "mw": 244.29 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCC2=CC=C(C=C2)C", + "cid": 50370, + "name": 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"CC(C)CCOCCOC(=O)N", + "cid": 50405, + "name": "Compound_50405", + "mw": 175.23 + }, + { + "smiles": "CCC(C)OCCOC(=O)N", + "cid": 50406, + "name": "Compound_50406", + "mw": 161.2 + }, + { + "smiles": "CCCCCOCCOC(=O)N", + "cid": 50407, + "name": "Compound_50407", + "mw": 175.23 + }, + { + "smiles": "CCCOCCOC(=O)N", + "cid": 50408, + "name": "Compound_50408", + "mw": 147.17 + }, + { + "smiles": "CC(C1=CC=C(C=C1)CC2=CC=CC=C2)[NH2+]NC(=O)OC.[Cl-]", + "cid": 50409, + "name": "Compound_50409", + "mw": 320.82 + }, + { + "smiles": "CC(C1=CC=C(C=C1)CC2=CC=CC=C2)NNC(=O)OC", + "cid": 50410, + "name": "Compound_50410", + "mw": 284.36 + }, + { + "smiles": "COC(=O)NNCC1=CC=CC=C1", + "cid": 50411, + "name": "Compound_50411", + "mw": 180.21 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)CNNC(=O)OCC", + "cid": 50412, + "name": "Compound_50412", + "mw": 266.34 + }, + { + "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)Cl", + "cid": 50413, + "name": "Compound_50413", + "mw": 242.71 + }, + { + "smiles": "CCC(C1=CC=CC=C1)NNC(=O)OCC", + "cid": 50414, + "name": "Compound_50414", + "mw": 222.29 + }, + { + "smiles": "CCOC(=O)NNC(C)C1=CC=C(C=C1)OC", + "cid": 50415, + "name": "Compound_50415", + "mw": 238.29 + }, + { + "smiles": "CC(C1=CC=CC=C1)NNC(=O)OC(C)(C)C", + "cid": 50416, + "name": "Compound_50416", + "mw": 236.31 + }, + { + "smiles": "CCOC(=O)NN(C(C)C1=CC=CC=C1)C(=O)OC", + "cid": 50417, + "name": "Compound_50417", + "mw": 266.3 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH2+]NC(=O)OCCCl.[Cl-]", + "cid": 50418, + "name": "Compound_50418", + "mw": 279.17 + }, + { + "smiles": "C1=CC=C(C=C1)CCNNC(=O)OCCCl", + "cid": 50419, + "name": "Compound_50419", + "mw": 242.71 + }, + { + "smiles": "CCOC(=O)NNCCC1=CC=CC=C1", + "cid": 50420, + "name": "Compound_50420", + "mw": 208.26 + }, + { + "smiles": "COC(=O)NNCCC1=CC=CC=C1", + "cid": 50421, + "name": "Compound_50421", + "mw": 194.23 + }, + { + "smiles": "CC1=CC2=C(C=C1C)NC(=O)C=C(C2=O)CN3CCCCC3", + "cid": 50430, + "name": "Compound_50430", + "mw": 298.39 + }, + { + "smiles": "C1CCC(C2=CC=CC=C2C1)(CN)N", + "cid": 50431, + "name": "Compound_50431", + "mw": 190.29 + }, + { + "smiles": "CN(COC)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3", + "cid": 50432, + "name": "Compound_50432", + "mw": 343.81 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)C3=C(C=C(C=C3)Cl)Cl)OC)C", + "cid": 50433, + "name": "Compound_50433", + "mw": 379.24 + }, + { + "smiles": "COC1=CC2=C(C=C1CC3CCCNC3)C(=O)C4=CC=CC=C4C2=O", + "cid": 50434, + "name": "Compound_50434", + "mw": 335.4 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC2=CC3=C(C=C2)OCO3", + "cid": 50435, + "name": "Compound_50435", + "mw": 302.29 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC2=CC3=C(C=C2)OCO3", + "cid": 50438, + "name": "Compound_50438", + "mw": 290.28 + }, + { + "smiles": "CCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 50444, + "name": "Compound_50444", + "mw": 229.71 + }, + { + "smiles": "CCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 50445, + "name": "Compound_50445", + "mw": 193.25 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"CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.O.OS(=O)(=O)O.OS(=O)(=O)O", + "cid": 50454, + "name": "Compound_50454", + "mw": 995.4 + }, + { + "smiles": "CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 50455, + "name": "Compound_50455", + "mw": 390.62 + }, + { + "smiles": "CC(=NOCCN1CCOCC1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 50458, + "name": "Compound_50458", + "mw": 457.53 + }, + { + "smiles": "CC(C[N+](C)(C)C)C1=CC=CC=C1.[I-]", + "cid": 50459, + "name": "Compound_50459", + "mw": 305.2 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)[N+](C)(C)C.[I-]", + "cid": 50461, + "name": "Compound_50461", + "mw": 319.23 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC", + "cid": 50463, + "name": "Compound_50463", + "mw": 425.57 + }, + { + "smiles": "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)NC)N)O", + "cid": 50464, + "name": "Compound_50464", + "mw": 463.58 + }, + { + "smiles": "C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F", + "cid": 50465, + "name": "Compound_50465", + "mw": 255.03 + }, + { + "smiles": "C1C[NH+](CC2=C1C=CC=C2C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]", + "cid": 50466, + "name": "Compound_50466", + "mw": 335.88 + }, + { + "smiles": "C1CN(CC2=C1C=CC=C2C3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 50467, + "name": "Compound_50467", + "mw": 299.42 + }, + { + "smiles": "CC1CC2=C(C[NH+]1CC3=CC=CC=C3)C(=CC=C2)C4=CC=CC=C4.[Cl-]", + "cid": 50468, + "name": "Compound_50468", + "mw": 349.91 + }, + { + "smiles": "CC1CC2=C(CN1CC3=CC=CC=C3)C(=CC=C2)C4=CC=CC=C4", + "cid": 50469, + "name": "Compound_50469", + "mw": 313.44 + }, + { + "smiles": "C1C[NH2+]CC2=C1C=CC=C2C3=CC=CC=C3.[Cl-]", + "cid": 50470, + "name": "Compound_50470", + "mw": 245.75 + }, + { + "smiles": "C1CNCC2=C1C=CC=C2C3=CC=CC=C3", + "cid": 50471, + "name": "Compound_50471", + "mw": 209.29 + }, + { + "smiles": "CC1CC2=C(C[NH2+]1)C(=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 50472, + "name": "Compound_50472", + "mw": 259.78 + }, + { + "smiles": "CC1CC2=C(CN1)C(=CC=C2)C3=CC=CC=C3", + "cid": 50473, + "name": "Compound_50473", + "mw": 223.32 + }, + { + "smiles": "C1=CC=C(C=C1)CCNNC(=O)OCCO", + "cid": 50475, + "name": "Compound_50475", + "mw": 224.26 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC=O)I)C(=O)O", + "cid": 50476, + "name": "Compound_50476", + "mw": 598.94 + }, + { + "smiles": "CCCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I", + "cid": 50478, + "name": "Compound_50478", + "mw": 669.08 + }, + { + "smiles": "CCC(CC1=C(C(=C(C=C1I)I)NC(=O)CC)I)C(=O)O", + "cid": 50480, + "name": "Compound_50480", + "mw": 627.0 + }, + { + "smiles": "CCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I", + "cid": 50482, + "name": "Compound_50482", + "mw": 655.05 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCOCC3.O", + "cid": 50483, + "name": "Compound_50483", + "mw": 276.34 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCOCC3", + "cid": 50484, + "name": "Compound_50484", + "mw": 258.32 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CN3CCCCC3", + "cid": 50485, + "name": "Compound_50485", + "mw": 256.35 + }, + { + "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)C(C)C)OCC", + "cid": 50488, + "name": "Compound_50488", + "mw": 355.58 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2=C[NH+]=CC3=CC4=C(C=C32)OCO4.CS(=O)(=O)[O-]", + "cid": 50489, + "name": "Compound_50489", + "mw": 389.43 + }, + { + "smiles": "COC1=CC=C(C=C1)CC2=CN=CC3=CC4=C(C=C32)OCO4", + "cid": 50490, + "name": "Compound_50490", + "mw": 293.32 + }, + { + "smiles": "CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C", + "cid": 50491, + "name": "Compound_50491", + "mw": 347.39 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C", + "cid": 50493, + "name": "Compound_50493", + "mw": 646.79 + }, + { + "smiles": "C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)N", + "cid": 50494, + "name": "Compound_50494", + "mw": 258.32 + }, + { + "smiles": "CCCN(CCC)C1=C(C(=O)OC2=CC=CC=C21)N", + "cid": 50495, + "name": "Compound_50495", + "mw": 260.34 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)OC4=CC=CC=C43)N", + "cid": 50496, + "name": "Compound_50496", + "mw": 321.38 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)Cl)C3=CC=CC=C3)O", + "cid": 50497, + "name": "Compound_50497", + "mw": 301.77 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O.[Cl-]", + "cid": 50498, + "name": "Compound_50498", + "mw": 366.29 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O", + "cid": 50499, + "name": "Compound_50499", + "mw": 329.83 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O", + "cid": 50500, + "name": "Compound_50500", + "mw": 341.84 + }, + { + "smiles": "C1COCCN1CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O", + "cid": 50501, + "name": "Compound_50501", + "mw": 343.81 + }, + { + "smiles": "C1CN(CCN1CC2=C(C=CC3=C2C(=C(O3)C4=CC=CC=C4)Cl)O)C5=CC=CC=C5", + "cid": 50502, + "name": "Compound_50502", + "mw": 418.92 + }, + { + "smiles": "CN(C)CC1=CC2=C(C=C(O2)C3=CC=CC=C3)C(=C1O)Br", + "cid": 50503, + "name": "Compound_50503", + "mw": 346.22 + }, + { + "smiles": "C1CCN(CC1)CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br", + "cid": 50504, + "name": "Compound_50504", + "mw": 386.29 + }, + { + "smiles": "C1COCCN1CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br", + "cid": 50505, + "name": "Compound_50505", + "mw": 388.26 + }, + { + "smiles": "C1CN(CCN1CC2=CC3=C(C=C(O3)C4=CC=CC=C4)C(=C2O)Br)C5=CC=CC=C5", + "cid": 50506, + "name": "Compound_50506", + "mw": 463.38 + }, + { + "smiles": "CC[NH+](CC)CC1=CC2=C(C(=C(O2)Br)C3=CC=CC=C3)C(=C1O)Br.[Cl-]", + "cid": 50507, + "name": "Compound_50507", + "mw": 489.64 + }, + { + "smiles": "CCN(CC)CC1=CC2=C(C(=C(O2)Br)C3=CC=CC=C3)C(=C1O)Br", + "cid": 50508, + "name": "Compound_50508", + "mw": 453.17 + }, + { + "smiles": "C1CCN(CC1)CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br", + "cid": 50509, + "name": "Compound_50509", + "mw": 465.19 + }, + { + "smiles": "C1COCCN1CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br", + "cid": 50510, + "name": "Compound_50510", + "mw": 467.16 + }, + { + "smiles": "C1CN(CCN1CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br)C5=CC=CC=C5", + "cid": 50511, + "name": "Compound_50511", + "mw": 542.27 + }, + { + "smiles": "C1=CC=C(C=C1)CNCC2=C3C(=CC(=C2O)Br)C(=C(O3)Br)C4=CC=CC=C4", + "cid": 50512, + "name": "Compound_50512", + "mw": 487.19 + }, + { + "smiles": "C(CNCC(=O)NCC(=O)O)C(N)(P(=O)(O)O)P(=O)(O)O.O.O", + "cid": 50513, + "name": "Compound_50513", + "mw": 385.2 + }, + { + "smiles": "C(CNCC(=O)NCC(=O)O)C(N)(P(=O)(O)O)P(=O)(O)O", + "cid": 50514, + "name": "Compound_50514", + "mw": 349.17 + }, + { + "smiles": "CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N", + "cid": 50515, + "name": "Compound_50515", + "mw": 283.33 + }, + { + "smiles": "CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl", + "cid": 50516, + "name": "Compound_50516", + "mw": 502.92 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCC2=CC=CC=C2)NC3=CC=CC=C3.[Br-]", + "cid": 50517, + "name": "Compound_50517", + "mw": 438.37 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 50518, + "name": "Compound_50518", + "mw": 357.46 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", + "cid": 50519, + "name": "Compound_50519", + "mw": 452.4 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", + "cid": 50520, + "name": "Compound_50520", + "mw": 371.48 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", + "cid": 50521, + "name": "Compound_50521", + "mw": 468.4 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", + "cid": 50522, + "name": "Compound_50522", + "mw": 387.48 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", + "cid": 50523, + "name": "Compound_50523", + "mw": 482.42 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)OCC=C", + "cid": 50524, + "name": "Compound_50524", + "mw": 401.51 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)Cl.[Br-]", + "cid": 50525, + "name": "Compound_50525", + "mw": 472.81 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)NC3=CC=C(C=C3)Cl", + "cid": 50526, + "name": "Compound_50526", + "mw": 391.9 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)N=C([NH2+]CCC2=CC=C(C=C2)Cl)NC3=CC=CC=C3.[Br-]", + "cid": 50527, + "name": "Compound_50527", + "mw": 486.84 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=CC=C3", + "cid": 50528, + "name": "Compound_50528", + "mw": 405.93 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)[NH2+]C3=CC=C(C=C3)OCC=C.[Br-]", + "cid": 50529, + "name": "Compound_50529", + "mw": 500.87 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OCC=C", + "cid": 50530, + "name": "Compound_50530", + "mw": 419.96 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl.[Br-]", + "cid": 50531, + "name": "Compound_50531", + "mw": 521.29 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl", + "cid": 50532, + "name": "Compound_50532", + "mw": 440.37 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)[NH2+]C(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Br.[Br-]", + "cid": 50533, + "name": "Compound_50533", + "mw": 565.74 + }, + { + "smiles": "C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Br", + "cid": 50534, + "name": "Compound_50534", + "mw": 484.83 + }, + { + "smiles": "CC(=CC(=O)OC)NC(C1=CC=C(C=C1)O)C(=O)O", + "cid": 50536, + "name": "Compound_50536", + "mw": 265.26 + }, + { + "smiles": "CC(C)N[C@H]1C2CCC([C@@]1(C3=CC(=C(C=C3)Cl)Cl)O)CC2.CS(=O)(=O)O", + "cid": 50537, + "name": "Compound_50537", + "mw": 424.39 + }, + { + "smiles": "CC(C)N[C@H]1C2CCC([C@@]1(C3=CC(=C(C=C3)Cl)Cl)O)CC2", + "cid": 50538, + "name": "Compound_50538", + "mw": 328.28 + }, + { + "smiles": "COC1=CC=CC(=O)C(=C1OC)O", + "cid": 50539, + "name": "Compound_50539", + "mw": 182.17 + }, + { + "smiles": "[2H]C([2H])([2H])/C(=C/C)/C", + "cid": 50540, + "name": "Compound_50540", + "mw": 73.15 + }, + { + "smiles": "[2H]C([2H])([2H])/C(=C/CC)/C", + "cid": 50541, + "name": "Compound_50541", + "mw": 87.18 + }, + { + "smiles": "[2H]C([2H])([2H])/C(=C/C(C)C)/C", + "cid": 50542, + "name": "Compound_50542", + "mw": 101.21 + }, + { + "smiles": "CCC(=COC)C", + "cid": 50543, + "name": "Compound_50543", + "mw": 100.16 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(C(=C(C=C23)Cl)Cl)Cl)Cl)Cl", + "cid": 50544, + "name": "Compound_50544", + "mw": 340.42 + }, + { + "smiles": "C[C@@H](C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O", + "cid": 50546, + "name": "Compound_50546", + "mw": 363.2 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(C)C)OCC2=CC=CC=C2", + "cid": 50547, + "name": "Compound_50547", + "mw": 240.35 + }, + { + "smiles": "CCC(CC(C)C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl", + "cid": 50560, + "name": "Compound_50560", + "mw": 367.7 + }, + { + "smiles": "CC(C)C1=NN=C(S1)[NH+](CC(=O)C2=CC=CC=C2)C3=NCCN3.[I-]", + "cid": 50561, + "name": "Compound_50561", + "mw": 457.34 + }, + { + "smiles": "CC(C)C1=NN=C(S1)N(CC(=O)C2=CC=CC=C2)C3=NCCN3", + "cid": 50562, + "name": "Compound_50562", + "mw": 329.43 + }, + { + "smiles": "CC1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", + "cid": 50563, + "name": "Compound_50563", + "mw": 459.31 + }, + { + "smiles": "CC1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", + "cid": 50564, + "name": "Compound_50564", + "mw": 331.4 + }, + { + "smiles": "CC(C)C1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", + "cid": 50565, + "name": "Compound_50565", + "mw": 487.37 + }, + { + "smiles": "CC(C)C1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", + "cid": 50566, + "name": "Compound_50566", + "mw": 359.46 + }, + { + "smiles": "CC(C)CC1=NN=C(S1)[NH+](CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3.[I-]", + "cid": 50567, + "name": "Compound_50567", + "mw": 501.39 + }, + { + "smiles": "CC(C)CC1=NN=C(S1)N(CC(=O)C2=CC=C(C=C2)OC)C3=NCCN3", + "cid": 50568, + "name": "Compound_50568", + "mw": 373.48 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)C(F)(F)F", + "cid": 50569, + "name": "Compound_50569", + "mw": 283.21 + }, + { + "smiles": "CC(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", + "cid": 50570, + "name": "Compound_50570", + "mw": 229.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)C(C(=O)N[NH3+])[NH3+].[Br-].[Br-]", + "cid": 50571, + "name": "Compound_50571", + "mw": 406.08 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)C(C(=O)NN)N", + "cid": 50572, + "name": "Compound_50572", + "mw": 244.26 + }, + { + "smiles": "CC(C(=O)NNC1=NC(=CN=N1)C2=CC=C(C=C2)Cl)N", + "cid": 50574, + "name": "Compound_50574", + "mw": 292.73 + }, + { + "smiles": "C=CC1C[NH+]2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.C1=CC=C(C=C1)C(C(=O)[O-])O", + "cid": 50575, + "name": "Compound_50575", + "mw": 446.55 + }, + { + "smiles": "CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 50576, + "name": "Compound_50576", + "mw": 351.41 + }, + { + "smiles": "CCC1=CC(=C(N=C1)N=O)CC", + "cid": 50577, + "name": "Compound_50577", + "mw": 164.21 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C=C(C#N)C#N", + "cid": 50578, + "name": "Compound_50578", + "mw": 189.13 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 50579, + "name": "Compound_50579", + "mw": 384.95 + }, + { + "smiles": "CCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", + "cid": 50580, + "name": "Compound_50580", + "mw": 348.49 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 50581, + "name": "Compound_50581", + "mw": 441.06 + }, + { + "smiles": "CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2", + "cid": 50582, + "name": "Compound_50582", + "mw": 404.6 + }, + { + "smiles": "C1CC(=O)N(C1=O)C2CC(=O)N(C2=O)C3=CC=CC=C3", + "cid": 50583, + "name": "Compound_50583", + "mw": 272.26 + }, + { + "smiles": "CC1=CC(=CC=C1)N2C(=O)CC(C2=O)N3C(=O)CCC3=O", + "cid": 50584, + "name": "Compound_50584", + "mw": 286.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N2C(=O)CC(C2=O)N3C(=O)CCC3=O", + "cid": 50585, + "name": "Compound_50585", 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"C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)C(=O)O)O)S(=O)(=O)O", + "cid": 50595, + "name": "Compound_50595", + "mw": 372.36 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 50596, + "name": "Compound_50596", + "mw": 372.36 + }, + { + "smiles": "C(=CC=CCl)C=CCl", + "cid": 50597, + "name": "Compound_50597", + "mw": 149.02 + }, + { + "smiles": "CCN(CC)C(=S)SC(=O)N(C)C", + "cid": 50598, + "name": "Compound_50598", + "mw": 220.36 + }, + { + "smiles": "CN(C)C1=C2C(=C(C=C1)N(C)C)C(=O)C3=C(C=CC(=C3C2=O)O)O", + "cid": 50601, + "name": "Compound_50601", + "mw": 326.35 + }, + { + "smiles": "C1=CC=C(C=C1)CCNC2=C3C(=C(C=C2)NCCC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C3=O)O)O", + "cid": 50602, + "name": "Compound_50602", + "mw": 478.55 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=C(C=C3)SCC(=O)O)C=CC=C4C2=O", + "cid": 50603, + "name": "Compound_50603", + "mw": 320.37 + }, + { + "smiles": "CCOC(=O)CSC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C4C3=O", + "cid": 50604, + "name": "Compound_50604", + "mw": 348.42 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)O)O", + "cid": 50605, + "name": "Compound_50605", + "mw": 262.26 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=C3C=CC=C4C3=C(C=C2)C5=CC=CC=C5C4=O", + "cid": 50606, + "name": "Compound_50606", + "mw": 335.41 + }, + { + "smiles": "CCCCC=CCCOC(=O)C", + "cid": 50607, + "name": "Compound_50607", + "mw": 170.25 + }, + { + "smiles": "CCCCC=CCC(=O)OC", + "cid": 50608, + "name": "Compound_50608", + "mw": 156.22 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C1=CC=C(C=C1)O", + "cid": 50609, + "name": "Compound_50609", + "mw": 278.39 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 50610, + "name": "Compound_50610", + "mw": 340.42 + }, + { + "smiles": "C1=C(C2=C(C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl", + "cid": 50611, + "name": "Compound_50611", + "mw": 409.31 + }, + { + "smiles": "C1=C(C2=C(C3=C(O2)C(=CC(=C3Cl)Cl)Cl)C(=C1Cl)Cl)Cl", + "cid": 50612, + "name": "Compound_50612", + "mw": 374.87 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 50613, + "name": "Compound_50613", + "mw": 374.86 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3C([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O", + "cid": 50614, + "name": "Compound_50614", + "mw": 575.63 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=CC=C3Cl)CC2.[Cl-]", + "cid": 50615, + "name": "Compound_50615", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=CC=C3Cl)CC2", + "cid": 50616, + "name": "Compound_50616", + "mw": 277.84 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)F)CC2.[Cl-]", + "cid": 50617, + "name": "Compound_50617", + "mw": 297.85 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)F)CC2", + "cid": 50618, + "name": "Compound_50618", + "mw": 261.38 + }, + { + "smiles": "C[NH2+]C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2.[Cl-]", + "cid": 50619, + "name": "Compound_50619", + "mw": 344.72 + }, + { + "smiles": "CNCC1C2CCC(C1C3=CC=C(C=C3)Br)CC2", + "cid": 50620, + "name": "Compound_50620", + "mw": 308.26 + }, + { + "smiles": "C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 50621, + "name": "Compound_50621", + "mw": 314.3 + }, + { + "smiles": "CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Cl", + "cid": 50622, + "name": "Compound_50622", + "mw": 277.84 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O", + "cid": 50623, + "name": "Compound_50623", + "mw": 305.67 + }, + { + "smiles": "CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+]", + "cid": 50624, + "name": "Compound_50624", + "mw": 628.65 + }, + { + "smiles": "CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O", + "cid": 50625, + "name": "Compound_50625", + "mw": 584.68 + }, + { + "smiles": "CCCCN(CCCC)CC(C1=CC=CC2=C1C=CC(=C2)Cl)O", + "cid": 50626, + "name": "Compound_50626", + "mw": 333.9 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C=C3)Cl)Cl", + "cid": 50627, + "name": "Compound_50627", + "mw": 287.53 + }, + { + "smiles": "CCN(CCOCC)C(=O)C", + "cid": 50628, + "name": "Compound_50628", + "mw": 159.23 + }, + { + "smiles": "CC(C[NH2+]C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 50629, + "name": "Compound_50629", + "mw": 261.75 + }, + { + "smiles": "CC(CNC)(C1=C(C=CC(=C1)OC)OC)O", + "cid": 50630, + "name": "Compound_50630", + "mw": 225.29 + }, + { + "smiles": "CC(C[NH+](C)C)(C1=C(C=CC(=C1)OC)OC)O.[Cl-]", + "cid": 50631, + "name": "Compound_50631", + "mw": 275.78 + }, + { + "smiles": "CC(CN(C)C)(C1=C(C=CC(=C1)OC)OC)O", + "cid": 50632, + "name": "Compound_50632", + "mw": 239.31 + }, + { + "smiles": "C1CC[NH+](CC1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50633, + "name": "Compound_50633", + "mw": 298.81 + }, + { + "smiles": "C1CCN(CC1)CCCOC(=O)C2=CC=C(C=C2)N", + "cid": 50634, + "name": "Compound_50634", + "mw": 262.35 + }, + { + "smiles": "CC(C)CC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", 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"CC(C)(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.[Cl-]", + "cid": 50643, + "name": "Compound_50643", + "mw": 326.87 + }, + { + "smiles": "CC(C)(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", + "cid": 50644, + "name": "Compound_50644", + "mw": 290.41 + }, + { + "smiles": "CC(C1COC2=CC=CC=C2O1)N3CCOCC3", + "cid": 50645, + "name": "Compound_50645", + "mw": 249.31 + }, + { + "smiles": "CC(C)CCC1(C(=O)NC(=O)NC1=O)CC(=O)C(C)(C)C", + "cid": 50646, + "name": "Compound_50646", + "mw": 296.37 + }, + { + "smiles": "CC[NH+](CCN1C2=CC=CC=C2N=N1)CCCl.[Cl-]", + "cid": 50649, + "name": "Compound_50649", + "mw": 289.21 + }, + { + "smiles": "CCN(CCN1C2=CC=CC=C2N=N1)CCCl", + "cid": 50650, + "name": "Compound_50650", + "mw": 252.75 + }, + { + "smiles": "C[N+]1=CC=CC(=C1)N=NC2=C(C=C(C=C2)N(C)C)OC(=O)N(C)C.[I-]", + "cid": 50651, + "name": "Compound_50651", + "mw": 455.3 + }, + { + "smiles": "CC(C)(C)C(=O)CC1(C(=O)NC(=O)NC1=O)CC=C", + "cid": 50653, + "name": "Compound_50653", + "mw": 266.3 + }, + { + "smiles": "C1=CC(=CC=C1C=O)NC2=CC=C(C=C2)O", + "cid": 50654, + "name": "Compound_50654", + "mw": 213.24 + }, + { + "smiles": "CC[NH+](CC)CCN1C2=CC=CC=C2N=C1CCN3CCCCC3.[Cl-]", + "cid": 50655, + "name": "Compound_50655", + "mw": 364.97 + }, + { + "smiles": "CCN(CC)CCN1C2=CC=CC=C2N=C1CCN3CCCCC3", + "cid": 50656, + "name": "Compound_50656", + "mw": 328.5 + }, + { + "smiles": "C1=COC(=C1)CC=CC(=O)O", + "cid": 50657, + "name": "Compound_50657", + "mw": 152.15 + }, + { + "smiles": "CC(C)(C)CC(=O)NSC1=NC(=O)CN1C(=O)C2=CC=CC=C2", + "cid": 50658, + "name": "Compound_50658", + "mw": 333.41 + }, + { + "smiles": "CCN(CC)CC[N+]1(C=NC2=CC=CC=C21)CCN3CCCC3.[Cl-]", + "cid": 50659, + "name": "Compound_50659", + "mw": 350.94 + }, + { + "smiles": "C[N+]12CCCC(C1)C(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]", + "cid": 50661, + "name": "Compound_50661", + "mw": 416.36 + }, + { + "smiles": "C1CC2C[NH+](C1)CC2OC(=O)C3C4=CC=CC=C4C5=CC=CC=C35.[Cl-]", + "cid": 50663, + "name": "Compound_50663", + "mw": 355.87 + }, + { + "smiles": "C1CC2CN(C1)CC2OC(=O)C3C4=CC=CC=C4C5=CC=CC=C35", + "cid": 50664, + "name": "Compound_50664", + "mw": 319.4 + }, + { + "smiles": "C1CC2C[NH+](C1)CC2OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 50665, + "name": "Compound_50665", + "mw": 357.88 + }, + { + "smiles": "C1CC2CN(C1)CC2OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 50666, + "name": "Compound_50666", + "mw": 321.42 + }, + { + "smiles": "CN(C1=CC=C(C=C1)Br)C(=O)OC2=C(N=CC=C2)C[N+](C)(C)C.[Br-]", + "cid": 50667, + "name": "Compound_50667", + "mw": 459.18 + }, + { + "smiles": "C[N+](C)(C)C(=O)OCC[C@H]1C[C@H]1CCOC(=O)[N+](C)(C)C.[I-].[I-]", + "cid": 50669, + "name": "Compound_50669", + "mw": 556.22 + }, + { + "smiles": "C[N+](C)(C)C(=O)OCC[C@@H]1C[C@H]1CCOC(=O)[N+](C)(C)C.[I-].[I-]", + "cid": 50671, + "name": "Compound_50671", + "mw": 556.22 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=C)OCCC(C)C", + "cid": 50673, + "name": "Compound_50673", + "mw": 268.31 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C=CC=N1)OC(=O)N(C)C2=CC=CC=C2.[Cl-]", + "cid": 50674, + "name": "Compound_50674", + "mw": 349.86 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC=N1)OC(=O)N(C)C2=CC=CC=C2", + "cid": 50675, + "name": "Compound_50675", + "mw": 313.4 + }, + { + "smiles": "CCN1CCN(CC1)C(C)C2COC3=CC=CC=C3O2", + "cid": 50676, + "name": "Compound_50676", + "mw": 276.38 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)C)CC", + "cid": 50677, + "name": "Compound_50677", + "mw": 274.32 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(=O)C(C)(C)C", + "cid": 50678, + "name": "Compound_50678", + "mw": 254.29 + }, + { + "smiles": "CCC(CC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50679, + "name": "Compound_50679", + "mw": 300.83 + }, + { + "smiles": "CCC(CC)NC(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50680, + "name": "Compound_50680", + "mw": 264.37 + }, + { + "smiles": "C1CCN(C1)OC(=O)NC2=C(C=C(C=C2)Cl)Cl", + "cid": 50681, + "name": "Compound_50681", + "mw": 275.13 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCN2C3=CC=CC=C3N=N2)CCCl.[Cl-]", + "cid": 50682, + "name": "Compound_50682", + "mw": 351.28 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCN2C3=CC=CC=C3N=N2)CCCl", + "cid": 50683, + "name": "Compound_50683", + "mw": 314.82 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCCl)CC2=NC3=CC=CC=C3N2.[Cl-]", + "cid": 50684, + "name": "Compound_50684", + "mw": 336.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCCl)CC2=NC3=CC=CC=C3N2", + "cid": 50685, + "name": "Compound_50685", + "mw": 299.81 + }, + { + "smiles": "CCOC(=O)C1CCC[NH+](C1)CCCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50686, + "name": "Compound_50686", + "mw": 370.88 + }, + { + "smiles": "CCOC(=O)C1CCCN(C1)CCCOC(=O)C2=CC=C(C=C2)N", + "cid": 50687, + "name": "Compound_50687", + "mw": 334.42 + }, + { + "smiles": "CC1CCC(CC1)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50688, + "name": "Compound_50688", + "mw": 312.84 + }, + { + "smiles": "CC1CCC(CC1)NCCOC(=O)C2=CC=C(C=C2)N", + "cid": 50689, + "name": "Compound_50689", + "mw": 276.38 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"CCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50700, + "name": "Compound_50700", + "mw": 286.8 + }, + { + "smiles": "CCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50701, + "name": "Compound_50701", + "mw": 250.34 + }, + { + "smiles": "CCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50702, + "name": "Compound_50702", + "mw": 314.86 + }, + { + "smiles": "CCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50703, + "name": "Compound_50703", + "mw": 278.4 + }, + { + "smiles": "CCCC(CCC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50704, + "name": "Compound_50704", + "mw": 314.86 + }, + { + "smiles": "CCCC(CCC)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50705, + "name": "Compound_50705", + "mw": 278.4 + }, + { + "smiles": "C[NH+](C)CCC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 50706, + "name": "Compound_50706", + "mw": 320.82 + }, + { + "smiles": "CN(C)CCC(C1=CN=CC=C1)OC(=O)C2=CC=CC=C2", + "cid": 50707, + "name": "Compound_50707", + "mw": 284.36 + }, + { + "smiles": "CC1CCC(CC1)[NH2+]CC(C)OC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50708, + "name": "Compound_50708", + "mw": 326.87 + }, + { + "smiles": "CC1CCC(CC1)NCC(C)OC(=O)C2=CC=C(C=C2)N", + "cid": 50709, + "name": "Compound_50709", + "mw": 290.41 + }, + { + "smiles": "CCCC(CCC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50710, + "name": "Compound_50710", + "mw": 328.88 + }, + { + "smiles": "CCCC(CCC)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50711, + "name": "Compound_50711", + "mw": 292.42 + }, + { + "smiles": "CCCC(CCC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50712, + "name": "Compound_50712", + "mw": 328.88 + }, + { + "smiles": "CCCC(CCC)NC(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50713, + "name": "Compound_50713", + "mw": 292.42 + }, + { + "smiles": "C[NH+](CCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50714, + "name": "Compound_50714", + "mw": 334.85 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)C2=CC=C(C=C2)N", + "cid": 50715, + "name": "Compound_50715", + "mw": 298.39 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50716, + "name": "Compound_50716", + "mw": 340.89 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)NCCOC(=O)C2=CC=C(C=C2)N", + "cid": 50717, + "name": "Compound_50717", + "mw": 304.43 + }, + { + "smiles": "CCCCCCC(C)[NH+](C)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50718, + "name": "Compound_50718", + "mw": 342.91 + }, + { + "smiles": "CCCCCCC(C)N(C)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 50719, + "name": "Compound_50719", + "mw": 306.45 + }, + { + "smiles": "CCCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50720, + "name": "Compound_50720", + "mw": 342.91 + }, + { + "smiles": "CCCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50721, + "name": "Compound_50721", + "mw": 306.45 + }, + { + "smiles": "CCCC(CCC)[NH2+]C(CC)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50722, + "name": "Compound_50722", + "mw": 342.91 + }, + { + "smiles": "CCCC(CCC)NC(CC)COC(=O)C1=CC=C(C=C1)N", + "cid": 50723, + "name": "Compound_50723", + "mw": 306.45 + }, 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"Compound_50731", + "mw": 326.44 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(CCC2=CC=CC=C2)(C[NH+](C)C)CN(C)C.[Cl-]", + "cid": 50732, + "name": "Compound_50732", + "mw": 463.06 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)OC(CCC2=CC=CC=C2)(CN(C)C)CN(C)C", + "cid": 50733, + "name": "Compound_50733", + "mw": 426.6 + }, + { + "smiles": "CCC(=O)N1C2CCC1CN(C2)CC[NH2+]C3=CC=CC=C3.[Cl-]", + "cid": 50734, + "name": "Compound_50734", + "mw": 323.87 + }, + { + "smiles": "CC[NH2+]C(C)(C)COC(=O)C1=CC(=CC=C1)N.OS(=O)(=O)[O-]", + "cid": 50735, + "name": "Compound_50735", + "mw": 334.39 + }, + { + "smiles": "CCNC(C)(C)COC(=O)C1=CC(=CC=C1)N", + "cid": 50736, + "name": "Compound_50736", + "mw": 236.31 + }, + { + "smiles": "CC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50737, + "name": "Compound_50737", + "mw": 272.78 + }, + { + "smiles": "CCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50738, + "name": "Compound_50738", + "mw": 236.31 + }, + { + "smiles": "CC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50739, + "name": "Compound_50739", + "mw": 272.78 + }, + { + "smiles": "CC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50740, + "name": "Compound_50740", + "mw": 236.31 + }, + { + "smiles": "CCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50741, + "name": "Compound_50741", + "mw": 286.8 + }, + { + "smiles": "CCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50742, + "name": "Compound_50742", + "mw": 250.34 + }, + { + "smiles": "CC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.OS(=O)(=O)[O-]", + "cid": 50743, + "name": "Compound_50743", + "mw": 348.42 + }, + { + "smiles": "CC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50744, + "name": "Compound_50744", + "mw": 250.34 + }, + { + "smiles": "CC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50745, + "name": "Compound_50745", + "mw": 286.8 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(C)C.[Cl-]", + "cid": 50746, + "name": "Compound_50746", + "mw": 286.8 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC(C)C", + "cid": 50747, + "name": "Compound_50747", + "mw": 250.34 + }, + { + "smiles": "CC(C)CC[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50748, + "name": "Compound_50748", + "mw": 300.83 + }, + { + "smiles": "CC(C)CCNCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50749, + "name": "Compound_50749", + "mw": 264.37 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)OCC)N.[Cl-]", + "cid": 50750, + "name": "Compound_50750", + "mw": 316.83 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)OCC)N", + "cid": 50751, + "name": "Compound_50751", + "mw": 280.37 + }, + { + "smiles": "CCC(CC)[NH2+]C(CC)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50752, + "name": "Compound_50752", + "mw": 314.86 + }, + { + "smiles": "CCC(CC)NC(CC)COC(=O)C1=CC=C(C=C1)N", + "cid": 50753, + "name": "Compound_50753", + "mw": 278.4 + }, + { + "smiles": "CCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50754, + "name": "Compound_50754", + "mw": 314.86 + }, + { + "smiles": "CCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50755, + "name": "Compound_50755", + "mw": 278.4 + }, + { + "smiles": "CCCCC(CC)C[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50756, + "name": "Compound_50756", + "mw": 328.88 + }, + { + "smiles": "CCCCC(CC)CNCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50757, + "name": "Compound_50757", + "mw": 292.42 + }, + { + "smiles": "CCCC(CC)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50758, + "name": "Compound_50758", + "mw": 328.88 + }, + { + "smiles": "CCCC(CC)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50759, + "name": "Compound_50759", + "mw": 292.42 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50760, + "name": "Compound_50760", + "mw": 328.88 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.NS(=O)(=O)[O-]", + "cid": 50761, + "name": "Compound_50761", + "mw": 389.52 + }, + { + "smiles": "CC(C)CC(CC(C)C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50762, + "name": "Compound_50762", + "mw": 342.91 + }, + { + "smiles": "CC(C)CC(CC(C)C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50763, + "name": "Compound_50763", + "mw": 306.45 + }, + { + "smiles": "CCCCCC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50764, + "name": "Compound_50764", + "mw": 342.91 + }, + { + "smiles": "CCCCCC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50765, + "name": "Compound_50765", + "mw": 306.45 + }, + { + "smiles": "CCCCC(CC)C[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50766, + "name": "Compound_50766", + "mw": 356.94 + }, + { + "smiles": "CCCCC(CC)CNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50767, + "name": "Compound_50767", + "mw": 320.48 + }, + { + "smiles": "CCCCCCC(C)[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50768, + "name": "Compound_50768", + "mw": 356.94 + }, + { + "smiles": "CCCCCCC(C)N(CC)CCOC(=O)C1=CC=C(C=C1)N", + "cid": 50769, + "name": "Compound_50769", + "mw": 320.48 + }, + { + "smiles": "CC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50770, + "name": "Compound_50770", + "mw": 286.8 + }, + { + "smiles": "CC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50771, + "name": "Compound_50771", + "mw": 250.34 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCC2.[Cl-]", + "cid": 50772, + "name": "Compound_50772", + "mw": 298.81 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCCC2", + "cid": 50773, + "name": "Compound_50773", + "mw": 262.35 + }, + { + "smiles": "CC(C[NH2+]C1CCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50774, + "name": "Compound_50774", + "mw": 298.81 + }, + { + "smiles": "CC(CNC1CCCC1)OC(=O)C2=CC=C(C=C2)N", + "cid": 50775, + "name": "Compound_50775", + "mw": 262.35 + }, + { + "smiles": "CC(C)CC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50776, + "name": "Compound_50776", + "mw": 300.83 + }, + { + "smiles": "CC(C)CC(C)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50777, + "name": "Compound_50777", + "mw": 264.37 + }, + { + "smiles": "CCC(CC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50778, + "name": "Compound_50778", + "mw": 300.83 + }, + { + "smiles": "CCC(CC)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50779, + "name": "Compound_50779", + "mw": 264.37 + }, + { + "smiles": "CC(C)C[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50780, + "name": "Compound_50780", + "mw": 300.83 + }, + { + "smiles": "CC(C)CNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50781, + "name": "Compound_50781", + "mw": 264.37 + }, + { + "smiles": "C[NH+](CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2.[Cl-]", + "cid": 50782, + "name": "Compound_50782", + "mw": 312.84 + }, + { + "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2", + "cid": 50783, + "name": "Compound_50783", + "mw": 276.38 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCC2.[Cl-]", + "cid": 50784, + "name": "Compound_50784", + "mw": 312.84 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC2CCCC2", + "cid": 50785, + "name": "Compound_50785", + "mw": 276.38 + }, + { + "smiles": "CC(C)(C[NH2+]C1CCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50786, + "name": "Compound_50786", + "mw": 312.84 + }, + { + "smiles": "CC(C)(CNC1CCCC1)OC(=O)C2=CC=C(C=C2)N", + "cid": 50787, + "name": "Compound_50787", + "mw": 276.38 + }, + { + "smiles": "CC(C)CC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50788, + "name": "Compound_50788", + "mw": 314.86 + }, + { + "smiles": "CC(C)CC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50789, + "name": "Compound_50789", + "mw": 278.4 + }, + { + "smiles": "CCC(CC)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50790, + "name": "Compound_50790", + "mw": 314.86 + }, + { + "smiles": "CCC(CC)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50791, + "name": "Compound_50791", + "mw": 278.4 + }, + { + "smiles": "CC[NH+](CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2.[Cl-]", + "cid": 50792, + "name": "Compound_50792", + "mw": 326.87 + }, + { + "smiles": "CCN(CCOC(=O)C1=CC=C(C=C1)N)C2CCCCC2", + "cid": 50793, + "name": "Compound_50793", + "mw": 290.41 + }, + { + "smiles": "CCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50794, + "name": "Compound_50794", + "mw": 328.88 + }, + { + "smiles": "CCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50795, + "name": "Compound_50795", + "mw": 292.42 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC(=O)C1=CC=C(C=C1)N.C(CC(=O)[O-])C(=O)O", + "cid": 50796, + "name": "Compound_50796", + "mw": 424.54 + }, + { + "smiles": "CCCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50797, + "name": "Compound_50797", + "mw": 342.91 + }, + { + "smiles": "CCCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50798, + "name": "Compound_50798", + "mw": 306.45 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CC(C)(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50799, + "name": "Compound_50799", + "mw": 356.94 + }, + { + "smiles": "CCCCCCC(C)NCC(C)(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50800, + "name": "Compound_50800", + "mw": 320.48 + }, + { + "smiles": "CCCCCCCCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50801, + "name": "Compound_50801", + "mw": 384.99 + }, + { + "smiles": "CCCCCCCCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50802, + "name": "Compound_50802", + "mw": 348.53 + }, + { + "smiles": "C[NH+](C)CC1=C(C=CC=N1)OC(=O)N(C)C.[Cl-]", + "cid": 50803, + "name": "Compound_50803", + "mw": 259.74 + }, + { + "smiles": "CCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50804, + "name": "Compound_50804", + "mw": 272.78 + }, + { + "smiles": "CCCCNCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50805, + "name": "Compound_50805", + "mw": 236.31 + }, + { + "smiles": "C1CCC(CC1)[NH2+]CCOC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50806, + "name": "Compound_50806", + "mw": 298.81 + }, + { + "smiles": "C1CCC(CC1)NCCOC(=O)C2=CC=C(C=C2)N", + "cid": 50807, + "name": "Compound_50807", + "mw": 262.35 + }, + { + "smiles": "CCCC[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50808, + "name": "Compound_50808", + "mw": 300.83 + }, + { + "smiles": "CCCCNC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50809, + "name": "Compound_50809", + "mw": 264.37 + }, + { + "smiles": "CCCC[NH2+]C(C)(C)COC(=O)C1=CC(=CC=C1)N.[Cl-]", + "cid": 50810, + "name": "Compound_50810", + "mw": 300.83 + }, + { + "smiles": "CCCCNC(C)(C)COC(=O)C1=CC(=CC=C1)N", + "cid": 50811, + "name": "Compound_50811", + "mw": 264.37 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", + "cid": 50812, + "name": "Compound_50812", + "mw": 276.38 + }, + { + "smiles": "CC(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50813, + "name": "Compound_50813", + "mw": 312.84 + }, + { + "smiles": "CC(CNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", + "cid": 50814, + "name": "Compound_50814", + "mw": 276.38 + }, + { + "smiles": "CC(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.C(C(=O)[O-])O", + "cid": 50815, + "name": "Compound_50815", + "mw": 352.43 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCC2.[Cl-]", + "cid": 50816, + "name": "Compound_50816", + "mw": 284.79 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)NC2CCC2", + "cid": 50817, + "name": "Compound_50817", + "mw": 248.33 + }, + { + "smiles": "C[NH+](CCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2.[Cl-]", + "cid": 50818, + "name": "Compound_50818", + "mw": 320.82 + }, + { + "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2", + "cid": 50819, + "name": "Compound_50819", + "mw": 284.36 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.[Cl-]", + "cid": 50820, + "name": "Compound_50820", + "mw": 326.87 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC2CCCCC2", + "cid": 50821, + "name": "Compound_50821", + "mw": 290.41 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.C(C(=O)[O-])O", + "cid": 50822, + "name": "Compound_50822", + "mw": 366.46 + }, + { + "smiles": "CC(C)(C[NH2+]C1CCCCC1)OC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 50823, + "name": "Compound_50823", + "mw": 326.87 + }, + { + "smiles": "CC(C)(CNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", + "cid": 50824, + "name": "Compound_50824", + "mw": 290.41 + }, + { + "smiles": "C[NH+](CCCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2.[Cl-]", + "cid": 50825, + "name": "Compound_50825", + "mw": 334.85 + }, + { + "smiles": "CN(CCCOC(=O)C1=CC=C(C=C1)N)CC2=CC=CC=C2", + "cid": 50826, + "name": "Compound_50826", + "mw": 298.39 + }, + { + "smiles": "CC[NH2+]CCCOCN(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 50827, + "name": "Compound_50827", + "mw": 320.86 + }, + { + "smiles": "CCNCCCOCN(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 50828, + "name": "Compound_50828", + "mw": 284.4 + }, + { + "smiles": "CCCCC(CCCC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50829, + "name": "Compound_50829", + "mw": 342.91 + }, + { + "smiles": "CCCCC(CCCC)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50830, + "name": "Compound_50830", + "mw": 306.45 + }, + { + "smiles": "CCCCC(CCCC)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50831, + "name": "Compound_50831", + "mw": 356.94 + }, + { + "smiles": "CCCCC(CCCC)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 50832, + "name": "Compound_50832", + "mw": 320.48 + }, + { + "smiles": "CCCCC(CCCC)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50833, + "name": "Compound_50833", + "mw": 356.94 + }, + { + "smiles": "CCCCC(CCCC)NC(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50834, + "name": "Compound_50834", + "mw": 320.48 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])O", + "cid": 50835, + "name": "Compound_50835", + "mw": 368.47 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(CCC(C1(C)C)C(=O)OCCN(CC)CC)C.[Cl-]", + "cid": 50836, + "name": "Compound_50836", + "mw": 435.05 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1CCC(C1(C)C)(C)C(=O)OCCN(CC)CC", + "cid": 50837, + "name": "Compound_50837", + "mw": 398.59 + }, + { + "smiles": "C1COCC[NH+]1CCOC(CC2=CC=CC=C2)O.[Cl-]", + "cid": 50838, + "name": "Compound_50838", + "mw": 287.79 + }, + { + "smiles": "C1COCCN1CCOC(CC2=CC=CC=C2)O", + "cid": 50839, + "name": "Compound_50839", + "mw": 251.33 + }, + { + "smiles": "CC1=CC2=CC3=C(C=C(C(=C3)C)NC)[N+](=C2C=C1[NH2+]C)C.[Cl-].[Cl-]", + "cid": 50840, + "name": "Compound_50840", + "mw": 352.31 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2N(C3=CC=CC=C13)C.[Cl-]", + "cid": 50841, + "name": "Compound_50841", + "mw": 374.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2N(C3=CC=CC=C13)C", + "cid": 50842, + "name": "Compound_50842", + "mw": 338.45 + }, + { + "smiles": "CC[N+](C)(CCCl)CC1=CC=CC2=CC=CC=C21.OS(=O)(=O)[O-]", + "cid": 50843, + "name": "Compound_50843", + "mw": 359.88 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCCN[NH3+])C.[Cl-]", + "cid": 50845, + "name": "Compound_50845", + "mw": 216.71 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCCNN)C", + "cid": 50846, + "name": "Compound_50846", + "mw": 180.25 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCCN[NH3+].[Cl-]", + "cid": 50847, + "name": "Compound_50847", + "mw": 278.74 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)OCCNN", + "cid": 50848, + "name": "Compound_50848", + "mw": 242.27 + }, + { + "smiles": "CC1=CC=CC=C1OCCN[NH3+].[Cl-]", + "cid": 50849, + "name": "Compound_50849", + "mw": 202.69 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCNN", + "cid": 50851, + "name": "Compound_50851", + "mw": 166.22 + }, + { + "smiles": "CSC1=CC=C(C=C1)OCCNN", + "cid": 50853, + "name": "Compound_50853", + "mw": 198.29 + }, + { + "smiles": "CC(CSC1=CC=CC=C1)NN", + "cid": 50855, + "name": "Compound_50855", + "mw": 182.29 + }, + { + "smiles": "CCC(COC1=CC=CC=C1)N[NH3+].[Cl-]", + "cid": 50856, + "name": "Compound_50856", + "mw": 216.71 + }, + { + "smiles": "CCC(COC1=CC=CC=C1)NN", + "cid": 50857, + "name": "Compound_50857", + "mw": 180.25 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)SC)NN", + "cid": 50859, + "name": "Compound_50859", + "mw": 212.32 + }, + { + "smiles": "C1=CC=C(C=C1)SCCCCNN", + "cid": 50861, + "name": "Compound_50861", + "mw": 196.32 + }, + { + "smiles": "CCCC(COC1=CC=CC=C1)NN", + "cid": 50863, + "name": "Compound_50863", + "mw": 194.28 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCCCNN", + "cid": 50865, + "name": "Compound_50865", + "mw": 194.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2OCCNN", + "cid": 50867, + "name": "Compound_50867", + "mw": 202.26 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCCCCNN", + "cid": 50869, + "name": "Compound_50869", + "mw": 208.3 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCCN[NH3+].[Cl-]", + "cid": 50870, + "name": "Compound_50870", + "mw": 233.65 + }, + { + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OCCNN", + "cid": 50871, + "name": "Compound_50871", + "mw": 197.19 + }, + { + "smiles": "C1=CC=C(C=C1)OCCCCNN", + "cid": 50873, + "name": "Compound_50873", + "mw": 180.25 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl)O.OP(=O)(O)[O-]", + "cid": 50874, + "name": "Compound_50874", + "mw": 425.85 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl)O", + "cid": 50875, + "name": "Compound_50875", + "mw": 327.85 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CC[NH+](CC3)C)OC)C.[Cl-]", + "cid": 50878, + "name": "Compound_50878", + "mw": 352.86 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCN(CC3)C)OC)C", + "cid": 50879, + "name": "Compound_50879", + "mw": 316.4 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CN=CC=C2.[Cl-]", + "cid": 50880, + "name": "Compound_50880", + "mw": 298.81 + }, + { + "smiles": "CC1CCCC([NH+]1CCCOC(=O)C2=CN=CC=C2)C.[Cl-]", + "cid": 50881, + "name": "Compound_50881", + "mw": 312.84 + }, + { + "smiles": "CC1CCCC(N1CCCOC(=O)C2=CN=CC=C2)C", + "cid": 50882, + "name": "Compound_50882", + "mw": 276.38 + }, + { + "smiles": "C[NH+](C)CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 50883, + "name": "Compound_50883", + "mw": 405.97 + }, + { + "smiles": "CN(C)CC(CCC1=CC=CC=C1)(CN(C)C)OC(=O)NC2=CC=CC=C2", + "cid": 50884, + "name": "Compound_50884", + "mw": 369.51 + }, + { + "smiles": "C(CCl)[NH+](CCCl)C=O.[Cl-]", + "cid": 50885, + "name": "Compound_50885", + "mw": 206.5 + }, + { + "smiles": "CCCCCCC(C)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.CC(=O)[O-]", + "cid": 50886, + "name": "Compound_50886", + "mw": 352.48 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(CC(C)C)CC(C)C.[Cl-]", + "cid": 50887, + "name": "Compound_50887", + "mw": 370.97 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)NC(CC(C)C)CC(C)C", + "cid": 50888, + "name": "Compound_50888", + "mw": 334.5 + }, + { + "smiles": "CCC(CC)[NH2+]CCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50889, + "name": "Compound_50889", + "mw": 286.8 + }, + { + "smiles": "CCC(CC)NCCOC(=O)C1=CC=C(C=C1)N", + "cid": 50890, + "name": "Compound_50890", + "mw": 250.34 + }, + { + "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 50891, + "name": "Compound_50891", + "mw": 360.88 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 50892, + "name": "Compound_50892", + "mw": 395.33 + }, + { + "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O.Cl", + "cid": 50893, + "name": "Compound_50893", + "mw": 344.84 + }, + { + "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O", + "cid": 50894, + "name": "Compound_50894", + "mw": 308.38 + }, + { + "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", + "cid": 50895, + "name": "Compound_50895", + "mw": 361.7 + }, + { + "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", + "cid": 50896, + "name": "Compound_50896", + "mw": 375.73 + }, + { + "smiles": "CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", + "cid": 50897, + "name": "Compound_50897", + "mw": 383.37 + }, + { + "smiles": "CCC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C(CC(C)C)CC(C)C.C(C(=O)[O-])O", + "cid": 50898, + "name": "Compound_50898", + "mw": 410.56 + }, + { + "smiles": "CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.C(C(=O)[O-])O", + "cid": 50899, + "name": "Compound_50899", + "mw": 396.53 + }, + { + "smiles": "CC(C)CC(CC(C)C)NC(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 50900, + "name": "Compound_50900", + "mw": 320.48 + }, + { + "smiles": "CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 50901, + "name": "Compound_50901", + "mw": 356.94 + }, + { + "smiles": "CC[NH+]1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O", + "cid": 50902, + "name": "Compound_50902", + "mw": 559.61 + }, + { + "smiles": "CCN1CCC(C1)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC", + "cid": 50903, + "name": "Compound_50903", + "mw": 367.49 + }, + { + "smiles": "C1COC[C@@]23[C@@H]1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CC5", + "cid": 50905, + "name": "Compound_50905", + "mw": 299.41 + }, + { + "smiles": "CN(C)C1=C(C2=NC3=C(C=CC(=C3C=O)N(C)C)C=C2C=C1)C=NC4=CC=C(C=C4)N(CCCl)CCCl", + "cid": 50907, + "name": "Compound_50907", + "mw": 536.51 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC1=CC=CC(=C1)N2C(=O)C3C4CC(C3C2=O)C=C4.[I-]", + "cid": 50908, + "name": "Compound_50908", + "mw": 510.42 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", + "cid": 50910, + "name": "Compound_50910", + "mw": 338.41 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4.[Cl-]", + "cid": 50911, + "name": "Compound_50911", + "mw": 418.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", + "cid": 50912, + "name": "Compound_50912", + "mw": 382.46 + }, + { + "smiles": "CCN(CC)COC(=O)C1=CC(=CC=C1)N2C(=O)C3C4CC(C3C2=O)C=C4", + "cid": 50913, + "name": "Compound_50913", + "mw": 368.43 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)O)O)Cl)C(=O)O", + "cid": 50914, + "name": "Compound_50914", + "mw": 223.01 + }, + { + "smiles": "C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2.[Cl-]", + "cid": 50915, + "name": "Compound_50915", + "mw": 358.75 + }, + { + "smiles": "CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2", + "cid": 50916, + "name": "Compound_50916", + "mw": 322.29 + }, + { + "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[I-]", + "cid": 50917, + "name": "Compound_50917", + "mw": 466.36 + }, + { + "smiles": "C1=C2C=C(C(=CC2=CC(=C1Br)Br)Br)Br", + "cid": 50918, + "name": "Compound_50918", + "mw": 443.76 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C(=O)CO2)O", + "cid": 50919, + "name": "Compound_50919", + "mw": 195.17 + }, + { + "smiles": "COC1=CC2=C(C=C1)OCC(=O)N2O", + "cid": 50920, + "name": "Compound_50920", + "mw": 195.17 + }, + { + "smiles": "C[NH+](C)C(=C)NC1=CC=C(C=C1)NC(=O)COC.[Cl-]", + "cid": 50921, + "name": "Compound_50921", + "mw": 285.77 + }, + { + "smiles": "CN(C)C(=C)NC1=CC=C(C=C1)NC(=O)COC", + "cid": 50922, + "name": "Compound_50922", + "mw": 249.31 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)N(CCCl)CCCl", + "cid": 50923, + "name": "Compound_50923", + "mw": 337.25 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)Cl", + "cid": 50924, + "name": "Compound_50924", + "mw": 296.58 + }, + { + "smiles": "CN(C)CCNC1=C2C(=C(C=C1)NCCN(C)C)C(=O)C3=CC=CC=C3C2=O", + "cid": 50925, + "name": "Compound_50925", + "mw": 380.49 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2SCCS2)OC", + "cid": 50928, + "name": "Compound_50928", + "mw": 242.36 + }, + { + "smiles": "CCCCCC1=NC=CN1OC(=O)C(=O)O", + "cid": 50933, + "name": "Compound_50933", + "mw": 226.23 + }, + { + "smiles": "CCCCCCCCC1=NC=CN1OC(=O)C(=O)O", + "cid": 50934, + "name": "Compound_50934", + "mw": 268.31 + }, + { + "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+]3CCCCC3.[Cl-]", + "cid": 50937, + "name": "Compound_50937", + "mw": 293.84 + }, + { 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50948, + "name": "Compound_50948", + "mw": 301.36 + }, + { + "smiles": "CC(C)COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", + "cid": 50949, + "name": "Compound_50949", + "mw": 287.34 + }, + { + "smiles": "CC(C)CCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC", + "cid": 50950, + "name": "Compound_50950", + "mw": 301.36 + }, + { + "smiles": "COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)N", + "cid": 50951, + "name": "Compound_50951", + "mw": 260.23 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)C)N(CCCl)CCCl", + "cid": 50952, + "name": "Compound_50952", + "mw": 393.31 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)C)N(CCCl)CCCl", + "cid": 50953, + "name": "Compound_50953", + "mw": 393.31 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C)N(CCCl)CCCl", + "cid": 50954, + "name": "Compound_50954", + "mw": 393.31 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)CBr)N(CCCl)CCCl", + "cid": 50955, + "name": "Compound_50955", + "mw": 472.21 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)CBr)N(CCCl)CCCl", + "cid": 50956, + "name": "Compound_50956", + "mw": 472.21 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)CBr)N(CCCl)CCCl", + "cid": 50957, + "name": "Compound_50957", + "mw": 472.21 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C=C3", + "cid": 50958, + "name": "Compound_50958", + "mw": 297.31 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=C2C=C(C=C3)C", + "cid": 50959, + "name": "Compound_50959", + "mw": 212.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=C(C=C(C=C23)C)C", + "cid": 50960, + "name": "Compound_50960", + "mw": 226.34 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)[N+](=O)[O-]", + "cid": 50961, + "name": "Compound_50961", + "mw": 297.31 + }, + { + "smiles": "CC1=CC(=C(C=C1CC2=CC=CC=C2O)CC3=CC=CC=C3O)C", + "cid": 50962, + "name": "Compound_50962", + "mw": 318.42 + }, + { + "smiles": "CC1=C(N=CN1)CSCCNC(=NC)NC#N.Cl", + "cid": 50963, + "name": "Compound_50963", + "mw": 288.81 + }, + { + "smiles": "C[N+](C)(CC1=CC=CC=C1)C2C3=CC(=C(C=C3CCO2)OC)OC.[Cl-]", + "cid": 50964, + "name": "Compound_50964", + "mw": 363.89 + }, + { + "smiles": "CC(C1C2=CC(=C(C=C2CCO1)OC)OC)NCCCC(=O)C3=CC=C(C=C3)F", + "cid": 50966, + "name": "Compound_50966", + "mw": 401.48 + }, + { + "smiles": "CC[N+](C)(CC)C1C2=CC(=C(C=C2CCO1)OC)OC.[Cl-]", + "cid": 50967, + "name": "Compound_50967", + "mw": 315.84 + }, + { + "smiles": "CC1CC2=CC(=C(C(=C2CO1)O)C)OC", + "cid": 50969, + "name": "Compound_50969", + "mw": 208.26 + }, + { + "smiles": "CCN(CC)CC(=O)C1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F", + "cid": 50970, + "name": "Compound_50970", + "mw": 324.4 + }, + { + "smiles": "CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O.C(CC(=O)O)C(=O)O", + "cid": 50971, + "name": "Compound_50971", + "mw": 458.51 + }, + { + "smiles": "CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O", + "cid": 50972, + "name": "Compound_50972", + "mw": 340.42 + }, + { + "smiles": "CC(=O)OCCN(COC(=O)C)N=O", + "cid": 50973, + "name": "Compound_50973", + "mw": 204.18 + }, + { + "smiles": "CC(=O)OCCCN(COC(=O)C)N=O", + "cid": 50974, + "name": "Compound_50974", + "mw": 218.21 + }, + { + "smiles": "CC(=O)OCCCCN(COC(=O)C)N=O", + "cid": 50975, + "name": "Compound_50975", + "mw": 232.24 + }, + { + "smiles": "CC(=O)OCN(CC(=O)OC)N=O", + "cid": 50976, + "name": "Compound_50976", + "mw": 190.16 + }, + { + "smiles": "CC(=O)OCN(CCC(=O)OC)N=O", + "cid": 50977, + "name": "Compound_50977", + "mw": 204.18 + }, + { + "smiles": "CC(=O)OCN(CCCC(=O)OC)N=O", + "cid": 50978, + "name": "Compound_50978", + "mw": 218.21 + }, + { + "smiles": "COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CC[N+]3(C[C@@H]4C=C)[O-])O", + "cid": 50979, + "name": "Compound_50979", + "mw": 340.42 + }, + { + "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", + "cid": 50980, + "name": "Compound_50980", + "mw": 451.47 + }, + { + "smiles": "C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O", + "cid": 50981, + "name": "Compound_50981", + "mw": 254.29 + }, + { + "smiles": "COC(CC1C(=O)NC(=O)NC1=O)C[Hg]", + "cid": 50983, + "name": "Compound_50983", + "mw": 399.78 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)OCCN[NH3+].[Cl-]", + "cid": 50984, + "name": "Compound_50984", + "mw": 232.67 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)OCCNN", + "cid": 50985, + "name": "Compound_50985", + "mw": 196.21 + }, + { + "smiles": "CC(CSC1=CC=C(C=C1)OC)NN", + "cid": 50987, + "name": "Compound_50987", + "mw": 212.32 + }, + { + "smiles": "CCCC1=CC(=C(C=C1)OCCNN)OC", + "cid": 50989, + "name": "Compound_50989", + "mw": 224.3 + }, + { + "smiles": "CCN(CC)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 50990, + "name": "Compound_50990", + "mw": 305.29 + }, + { + "smiles": "CCN(CC)CCN(CCCl)CC1=CC=CC=C1", + "cid": 50991, + "name": "Compound_50991", + "mw": 268.83 + }, + { + "smiles": "C1COCC[NH+]1CCN(CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", + "cid": 50992, + "name": "Compound_50992", + "mw": 346.9 + }, + { + "smiles": "C1COCCN1CCN(CC2=CC=CC=C2)CC3=CC=CC=C3", + "cid": 50993, + "name": "Compound_50993", + "mw": 310.44 + }, + { + "smiles": "C[NH+]1CCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42.C(=O)(C(=O)[O-])O", + "cid": 50994, + "name": "Compound_50994", + "mw": 379.46 + }, + { + "smiles": "CN1CCC(C1)C=C2C3=CC=CC=C3CCC4=CC=CC=C42", + "cid": 50995, + "name": "Compound_50995", + "mw": 289.42 + }, + { + "smiles": "C[NH+]1CCC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24.C(=O)(C(=O)[O-])O", + "cid": 50996, + "name": "Compound_50996", + "mw": 381.47 + }, + { + "smiles": "CN1CCC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 50997, + "name": "Compound_50997", + "mw": 291.44 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CC[NH+](CC3)C)OC)C4=CC=CC=C4.[Cl-]", + "cid": 50998, + "name": "Compound_50998", + "mw": 414.93 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCN(CC3)C)OC)C4=CC=CC=C4", + "cid": 50999, + "name": "Compound_50999", + "mw": 378.47 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCN(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCl.[Cl-]", + "cid": 51000, + "name": "Compound_51000", + "mw": 429.44 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCN(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCl", + "cid": 51001, + "name": "Compound_51001", + "mw": 392.97 + }, + { + "smiles": "COC1=CC=C(C=C1)SCCNN", + "cid": 51003, + "name": "Compound_51003", + "mw": 198.29 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCN[NH3+].[Cl-]", + "cid": 51004, + "name": "Compound_51004", + "mw": 218.68 + }, + { + "smiles": "COC1=CC=C(C=C1)OCCNN", + "cid": 51005, + "name": "Compound_51005", + "mw": 182.22 + }, + { + "smiles": "COC1=CC(=CC=C1)OCCNN", + "cid": 51007, + "name": "Compound_51007", + "mw": 182.22 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)OC)NN", + "cid": 51009, + "name": "Compound_51009", + "mw": 196.25 + }, + { + "smiles": "CC(COC1=CC=CC=C1OC)N[NH3+].[Cl-]", + "cid": 51010, + "name": "Compound_51010", + "mw": 232.71 + }, + { + "smiles": "CC(COC1=CC=CC=C1OC)NN", + "cid": 51011, + "name": "Compound_51011", + "mw": 196.25 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)OCCl", + "cid": 51012, + "name": "Compound_51012", + "mw": 239.48 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"CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C.C[C@H]1CC[C@]2(CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)O[C@@H]1C(C)C", + "cid": 51024, + "name": "Compound_51024", + "mw": 1736.18 + }, + { + "smiles": "CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)CC3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C", + "cid": 51025, + "name": "Compound_51025", + "mw": 875.11 + }, + { + "smiles": "CC(=C)C(=O)OCCOC(=O)C1=CC2=C(C=C1)C(=O)OC2=O", + "cid": 51027, + "name": "Compound_51027", + "mw": 304.25 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 51028, + "name": "Compound_51028", + "mw": 332.36 + }, + { + "smiles": "C1CCN(CC1)CC(=O)NC=C2NC3=CC=CC=C3S2", + "cid": 51030, + "name": "Compound_51030", + "mw": 289.4 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=C(C(=C2)CN(C)C)O)C", + "cid": 51031, + "name": "Compound_51031", + "mw": 277.32 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC(=CC=C3)OC", + "cid": 51032, + "name": "Compound_51032", + "mw": 321.38 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OCCC(C)C", + "cid": 51033, + "name": "Compound_51033", + "mw": 385.51 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N=CC3=CC(=CC=C3)OCCC(C)C", + "cid": 51034, + "name": "Compound_51034", + "mw": 385.51 + }, + { + "smiles": "CC1=C(C(=C(C=C1)[N+](=O)[O-])N)[N+](=O)[O-]", + "cid": 51035, + "name": "Compound_51035", + "mw": 197.15 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=C(C=C5)O", + "cid": 51036, + "name": "Compound_51036", + "mw": 426.43 + }, + { + "smiles": "CCCCCCCCCCCCCC1=[NH+]CCN1.[Cl-]", + "cid": 51037, + "name": "Compound_51037", + "mw": 288.91 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O", + "cid": 51038, + "name": "Compound_51038", + "mw": 385.83 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl", + "cid": 51039, + "name": "Compound_51039", + "mw": 367.81 + }, + { + "smiles": "CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC", + "cid": 51040, + "name": "Compound_51040", + "mw": 310.39 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 51041, + "name": "Compound_51041", + "mw": 291.99 + }, + { + "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl", + "cid": 51042, + "name": "Compound_51042", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl", + "cid": 51043, + "name": "Compound_51043", + "mw": 291.99 + }, + { + "smiles": "CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O.Cl", + "cid": 51044, + "name": "Compound_51044", + "mw": 399.92 + }, + { + "smiles": "CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O", + "cid": 51045, + "name": "Compound_51045", + "mw": 363.46 + }, + { + "smiles": "CN1CC[C@]23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl", + "cid": 51047, + "name": "Compound_51047", + "mw": 292.77 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)[NH2+]C[NH+]3C=[NH+]C4=CC=CC=C4C3=O.[Cl-].[Cl-].[Cl-]", + "cid": 51048, + "name": "Compound_51048", + "mw": 471.73 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NCN3C=NC4=CC=CC=C4C3=O", + "cid": 51049, + "name": "Compound_51049", + "mw": 362.35 + }, + { + "smiles": "C[NH+](CC(=O)NC[NH+]1C=[NH+]C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-].[Cl-].[Cl-]", + "cid": 51050, + "name": "Compound_51050", + "mw": 431.75 + }, + { + "smiles": "CN(CC(=O)NCN1C=NC2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 51051, + "name": "Compound_51051", + "mw": 322.37 + }, + { + "smiles": "CC[NH+](CC(=O)NC[NH+]1C=[NH+]C2=CC=CC=C2C1=O)C3=CC=CC=C3.[Cl-].[Cl-].[Cl-]", + "cid": 51052, + "name": "Compound_51052", + "mw": 445.78 + }, + { + "smiles": "CCN(CC(=O)NCN1C=NC2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 51053, + "name": "Compound_51053", + "mw": 336.4 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCN", + "cid": 51055, + "name": "Compound_51055", + "mw": 174.25 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCNC", + "cid": 51057, + "name": "Compound_51057", + "mw": 188.27 + }, + { + "smiles": "CC1=C(N2C=CC=CC2=C1)CCN(C)C", + "cid": 51059, + "name": "Compound_51059", + "mw": 202.3 + }, + { + "smiles": "CCNCCC1=C(C=C2N1C=CC=C2)C", + "cid": 51061, + "name": "Compound_51061", + "mw": 202.3 + }, + { + "smiles": "CCN(CC)CCC1=C(C=C2N1C=CC=C2)C", + "cid": 51063, + "name": "Compound_51063", + "mw": 230.36 + }, + { + "smiles": "CC1=C(N2CCCCC2=C1)CCN", + "cid": 51065, + "name": "Compound_51065", + "mw": 178.28 + }, + { + "smiles": "CCNCCC1=C(C=C2N1CCCC2)C", + "cid": 51067, + "name": "Compound_51067", + "mw": 206.33 + }, + { + "smiles": "CC1=C(N2CCCCC2=C1)CCNC", + "cid": 51069, + "name": "Compound_51069", + "mw": 192.31 + }, + { + "smiles": "CCN(CC)CCC1=C(C=C2N1CCCC2)C", + "cid": 51071, + "name": "Compound_51071", + "mw": 234.39 + }, + { + "smiles": "CC1=C(N2CCCCC2=C1)CCN(C)C", + "cid": 51073, + "name": "Compound_51073", + "mw": 206.33 + }, + { + "smiles": "C1=CC(=C(C=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl", + "cid": 51074, + "name": "Compound_51074", + "mw": 326.44 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", + "cid": 51075, + "name": "Compound_51075", + "mw": 326.44 + }, + { + "smiles": "CCOCCN(C1=CC=CC(=C1)C)C(=O)CCl", + "cid": 51076, + "name": "Compound_51076", + "mw": 255.74 + }, + { + "smiles": "C1CC2=C(C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C23)[C@@H]([C@H]1O)O", + "cid": 51077, + "name": "Compound_51077", + "mw": 314.38 + }, + { + "smiles": "CCN1C=C(C2=CC=CC=C21)S", + "cid": 51078, + "name": "Compound_51078", + "mw": 177.27 + }, + { + "smiles": "CCN1C=C(C2=CC=CC=C21)SC=C", + "cid": 51079, + "name": "Compound_51079", + "mw": 203.31 + }, + { + "smiles": "C=CSC1=CNC2=CC=CC=C21", + "cid": 51080, + "name": "Compound_51080", + "mw": 175.26 + }, + { + "smiles": "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O", + "cid": 51081, + "name": "Compound_51081", + "mw": 333.36 + }, + { + "smiles": "C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl", + "cid": 51082, + "name": "Compound_51082", + "mw": 517.41 + }, + { + "smiles": "C1CN1C(=O)COC2=CC=C(C=C2)Cl", + "cid": 51083, + "name": "Compound_51083", + "mw": 211.65 + }, + { + "smiles": "CC(=O)OC(C1=CC=CC=C1)N(CC2=CC=CC=C2)N=O", + "cid": 51084, + "name": "Compound_51084", + "mw": 284.31 + }, + { + "smiles": "CC(=O)C(CN1CCC(CC1)O)CN2CCC(CC2)O", + "cid": 51085, + "name": "Compound_51085", + "mw": 284.4 + }, + { + "smiles": "CCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C)C#N)O", + "cid": 51086, + "name": "Compound_51086", + "mw": 361.75 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(SC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC", + "cid": 51087, + "name": "Compound_51087", + "mw": 365.38 + }, + { + "smiles": "C(CC[NH3+])CC(CS)[NH3+].[Cl-].[Cl-]", + "cid": 51088, + "name": "Compound_51088", + "mw": 221.2 + }, + { + "smiles": "C(CCN)CC(CS)N", + "cid": 51089, + "name": "Compound_51089", + "mw": 148.28 + }, + { + "smiles": "CC(=O)NNC1=NC(=CN=N1)C2=CC(=C(C=C2)Cl)Cl", + "cid": 51090, + "name": "Compound_51090", + "mw": 298.13 + }, + { + "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)C(F)(F)F)Cl", + "cid": 51091, + "name": "Compound_51091", + "mw": 317.66 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CN=NC(=N2)NNC(=O)C(F)(F)F", + "cid": 51092, + "name": "Compound_51092", + "mw": 317.66 + }, + { + "smiles": "CC(C(=O)NNC1=NC(=CN=N1)C2=CC(=CC=C2)Cl)N", + "cid": 51094, + "name": "Compound_51094", + "mw": 292.73 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)CCl", + "cid": 51095, + "name": "Compound_51095", + "mw": 263.69 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)C(Cl)Cl", + "cid": 51096, + "name": "Compound_51096", + "mw": 298.13 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)N[NH2+]C2=NC(=CN=N2)C3=CC=CC=C3.[Cl-]", + "cid": 51097, + "name": "Compound_51097", + "mw": 341.8 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=O)NNC2=NC(=CN=N2)C3=CC=CC=C3", + "cid": 51098, + "name": "Compound_51098", + "mw": 305.34 + }, + { + "smiles": "CC(C)C(=O)N[NH2+]C1=NC(=CN=N1)C2=CC=CC=C2.[Cl-]", + "cid": 51099, + "name": "Compound_51099", + "mw": 293.76 + }, + { + "smiles": "CC(C)C(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", + "cid": 51100, + "name": "Compound_51100", + "mw": 257.3 + }, + { + "smiles": "CCCCCC(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2", + "cid": 51102, + "name": "Compound_51102", + "mw": 285.35 + }, + { + "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)[NH2+]NC(=O)C(Cl)(Cl)Cl)Cl.[Cl-]", + "cid": 51103, + "name": "Compound_51103", + "mw": 403.48 + }, + { + "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)C(Cl)(Cl)Cl)Cl", + "cid": 51104, + "name": "Compound_51104", + "mw": 367.02 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CN=NC(=N2)NNC(=O)CC3=CC=CC=C3", + "cid": 51105, + "name": "Compound_51105", + "mw": 319.37 + }, + { + "smiles": "CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC", + "cid": 51106, + "name": "Compound_51106", + "mw": 610.75 + }, + { + "smiles": "C[N+](C)(C)C.C1=CC=C2C=C(C=CC2=C1)C(=S)[S-]", + "cid": 51107, + "name": "Compound_51107", + "mw": 277.46 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=S)S", + "cid": 51108, + "name": "Compound_51108", + "mw": 204.32 + }, + { + "smiles": "CCOC(=O)NCN(CC1=CC=CC=C1)N=O", + "cid": 51109, + "name": "Compound_51109", + "mw": 237.26 + }, + { + "smiles": "CN(CNC(=O)OC)N=O", + "cid": 51110, + "name": "Compound_51110", + "mw": 147.13 + }, + { + "smiles": "CCOC(=O)NCN(C)N=O", + "cid": 51111, + "name": "Compound_51111", + "mw": 161.16 + }, + { + "smiles": "CN(CNC(=O)OCC1=CC=CC=C1)N=O", + "cid": 51112, + "name": "Compound_51112", + "mw": 223.23 + }, + { + "smiles": "CC1N(CCS1)N=O", + "cid": 51114, + "name": "Compound_51114", + "mw": 132.19 + }, + { + "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(COC)OC", + "cid": 51115, + "name": "Compound_51115", + "mw": 285.28 + }, + { + "smiles": "CC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1", + "cid": 51117, + "name": "Compound_51117", + "mw": 266.34 + }, + { + "smiles": "C1CCC(CC1)OC(=O)NP(=O)(N2CC2)N3CC3", + "cid": 51118, + "name": "Compound_51118", + "mw": 273.27 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C=CC(=C3O2)Cl)Cl", + "cid": 51119, + "name": "Compound_51119", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=CC=C3Cl", + "cid": 51120, + "name": "Compound_51120", + "mw": 237.08 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl", + "cid": 51121, + "name": "Compound_51121", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", + "cid": 51122, + "name": "Compound_51122", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(C=CC(=C23)Cl)Cl)Cl)Cl", + "cid": 51123, + "name": "Compound_51123", + "mw": 305.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(C=CC(=C3O2)Cl)Cl)Cl", + "cid": 51124, + "name": "Compound_51124", + "mw": 305.98 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 51125, + "name": "Compound_51125", + "mw": 340.42 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C(C(=C(C=C23)Cl)Cl)Cl)Cl)Cl", + "cid": 51126, + "name": "Compound_51126", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C=C3)Cl)Cl)Cl)Cl", + "cid": 51127, + "name": "Compound_51127", + "mw": 305.98 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C(=C(C=C3Cl)Cl)Cl)Cl)Cl", + "cid": 51128, + "name": "Compound_51128", + "mw": 340.42 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 51129, + "name": "Compound_51129", + "mw": 409.31 + }, + { + "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 51130, + "name": "Compound_51130", + "mw": 374.86 + }, + { + "smiles": "C1=CC(=CC=C1C2=CN=NC(=N2)NNC(=O)CCCCl)Cl", + "cid": 51131, + "name": "Compound_51131", + "mw": 326.19 + }, + { + "smiles": "CC(COC(=O)C)OC", + "cid": 51132, + "name": "Compound_51132", + "mw": 132.16 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)[NH2+]CC(=O)N[NH3+].[Cl-].[Cl-]", + "cid": 51133, + "name": "Compound_51133", + "mw": 288.18 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN", + "cid": 51134, + "name": "Compound_51134", + "mw": 215.26 + }, + { + "smiles": "CCCCCCCCSC[N+]1=CC=CC(=C1)C.[Cl-]", + "cid": 51135, + "name": "Compound_51135", + "mw": 287.9 + }, + { + "smiles": "CCCCCCCCCCCCSC[N+]1=CC=CC(=C1)C.[Cl-]", + "cid": 51137, + "name": "Compound_51137", + "mw": 344.01 + }, + { + "smiles": "CCCCCCCCSC[N+]1=CC(=CC(=C1)C)C.[Cl-]", + "cid": 51139, + "name": "Compound_51139", + "mw": 301.93 + }, + { + "smiles": "CCCCCCCCCCCCSC[N+]1=CC(=CC(=C1)C)C.[Cl-]", + "cid": 51141, + "name": "Compound_51141", + "mw": 358.04 + }, + { + "smiles": "CCCCCCCCCCCCCCCOCCO", + "cid": 51143, + "name": "Compound_51143", + "mw": 272.47 + }, + { + "smiles": "CCCCCC(CCCCC)OCCO", + "cid": 51144, + "name": "Compound_51144", + "mw": 216.36 + }, + { + "smiles": "CCCCCCCC(CCCCCCC)OCCO", + "cid": 51145, + "name": "Compound_51145", + "mw": 272.47 + }, + { + "smiles": "CCCC(CCC)(CCC)OCCO", + "cid": 51146, + "name": "Compound_51146", + "mw": 202.34 + }, + { + "smiles": "CCCCCC(CCCCC)(CCCCC)OCCO", + "cid": 51147, + "name": "Compound_51147", + "mw": 286.5 + }, + { + "smiles": "CCCCCCC1(CCCCC1)OCCO", + "cid": 51148, + "name": "Compound_51148", + "mw": 228.38 + }, + { + "smiles": "CCCCCCCCCCC1(CCCCC1)OCCO", + "cid": 51149, + "name": "Compound_51149", + "mw": 284.48 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCC[NH2+]CCO)NCC[NH2+]CCO", + "cid": 51150, + "name": "Compound_51150", + "mw": 532.59 + }, + { + "smiles": "CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO", + "cid": 51151, + "name": "Compound_51151", + "mw": 564.59 + }, + { + "smiles": "CC(C)N(COC(=O)C)N=O", + "cid": 51152, + "name": "Compound_51152", + "mw": 160.17 + }, + { + "smiles": "CC(C)CN(COC(=O)C)N=O", + "cid": 51153, + "name": "Compound_51153", + "mw": 174.2 + }, + { + "smiles": "CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC", + "cid": 51154, + "name": "Compound_51154", + "mw": 418.57 + }, + { + "smiles": "CC1=NCCN1C(=S)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 51155, + "name": "Compound_51155", + "mw": 294.38 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1OC)C(=S)N2CCOCC2)OC", + "cid": 51156, + "name": "Compound_51156", + "mw": 369.44 + }, + { + "smiles": "CCN(CC)CCOCC[Si](C)(C1CCCCC1)C2=CC=CC=C2", + "cid": 51157, + "name": "Compound_51157", + "mw": 347.62 + }, + { + "smiles": "CCN(CC)CCOCC[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 51158, + "name": "Compound_51158", + "mw": 341.57 + }, + { + "smiles": "CCN(CC)CCOCC[Si](C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl", + "cid": 51159, + "name": "Compound_51159", + "mw": 376.02 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)C)C2=CC=C(C=C2)O.[Cl-]", + "cid": 51160, + "name": "Compound_51160", + "mw": 299.8 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)C)C2=CC=C(C=C2)O", + "cid": 51161, + "name": "Compound_51161", + "mw": 263.34 + }, + { + "smiles": "CN1CCN(CC1)CCCN2C=C(C3=CC=CC=C32)C4C5=CC=CC=C5C=CN4C(=O)C6=CC=CC=C6", + "cid": 51162, + "name": "Compound_51162", + "mw": 490.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=CC4=C(C=C3)NC=C4CCN.Cl", + "cid": 51163, + "name": "Compound_51163", + "mw": 311.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C3=CC4=C(C=C3)NC=C4CCN", + "cid": 51164, + "name": "Compound_51164", + "mw": 275.36 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C2CO2)O", + "cid": 51165, + "name": "Compound_51165", + "mw": 180.2 + }, + { + "smiles": "CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.Cl.Cl", + "cid": 51166, + "name": "Compound_51166", + "mw": 623.84 + }, + { + "smiles": "CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2", + "cid": 51167, + "name": "Compound_51167", + "mw": 550.92 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N=O)C", + "cid": 51168, + "name": "Compound_51168", + "mw": 211.26 + }, + { + "smiles": "CC1=CC=CC=C1N(C(=O)C)O", + "cid": 51169, + "name": "Compound_51169", + "mw": 165.19 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC=C(C=C2)N=O", + "cid": 51170, + "name": "Compound_51170", + "mw": 197.24 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC=C(C=C2)N(C(=O)C)O", + "cid": 51171, + "name": "Compound_51171", + "mw": 241.29 + }, + { + "smiles": "CC1=CC=CC=C1C2=CC(=C(C=C2)N(C(=O)C)O)C", + "cid": 51172, + "name": "Compound_51172", + "mw": 255.32 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NP(=O)(N)N)F", + "cid": 51173, + "name": "Compound_51173", + "mw": 217.14 + }, + { + "smiles": "C1CN(CC2=C1N(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)CCCC(C5=CC=C(C=C5)F)O", + "cid": 51174, + "name": "Compound_51174", + "mw": 450.5 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 51176, + "name": "Compound_51176", + "mw": 334.42 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 51178, + "name": "Compound_51178", + "mw": 313.23 + }, + { + "smiles": "CCCC[NH+]1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3.[Cl-]", + "cid": 51179, + "name": "Compound_51179", + "mw": 322.88 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3", + "cid": 51180, + "name": "Compound_51180", + "mw": 286.42 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC", + "cid": 51182, + "name": "Compound_51182", + "mw": 316.44 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl", + "cid": 51184, + "name": "Compound_51184", + "mw": 320.86 + }, + { + "smiles": "CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl", + "cid": 51186, + "name": "Compound_51186", + "mw": 355.31 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3", + "cid": 51188, + "name": "Compound_51188", + "mw": 244.34 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC", + "cid": 51190, + "name": "Compound_51190", + "mw": 274.36 + }, + { + "smiles": "CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl.COP(=O)(OC)OC=C(Cl)Cl", + "cid": 51191, + "name": "Compound_51191", + "mw": 571.57 + }, + { + "smiles": "C1=CC(=C2C=CC=C(C2=C1)C=O)C=O", + "cid": 51192, + "name": "Compound_51192", + "mw": 184.19 + }, + { + "smiles": "CC(=O)NC(CCSC=C)C(=O)OC", + "cid": 51193, + "name": "Compound_51193", + "mw": 217.29 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 51195, + "name": "Compound_51195", + "mw": 340.42 + }, + { + "smiles": "C=CC1CN2CCC1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O", + "cid": 51196, + "name": "Compound_51196", + "mw": 310.4 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3.Cl", + "cid": 51199, + "name": "Compound_51199", + "mw": 272.73 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3", + "cid": 51200, + "name": "Compound_51200", + "mw": 236.27 + }, + { + "smiles": "C1CCC(CC1)C2=CC=CC=C2OCCC3=NCC[NH2+]3.[Cl-]", + "cid": 51201, + "name": "Compound_51201", + "mw": 308.85 + }, + { + "smiles": "C1CCC(CC1)C2=CC=CC=C2OCCC3=NCCN3", + "cid": 51202, + "name": "Compound_51202", + "mw": 272.39 + }, + { + "smiles": "CC1CN=C([NH2+]1)CCOC2=CC=CC=C2C3CCCCC3.[Cl-]", + "cid": 51203, + "name": "Compound_51203", + "mw": 322.88 + }, + { + "smiles": "CC1CN=C(N1)CCOC2=CC=CC=C2C3CCCCC3", + "cid": 51204, + "name": "Compound_51204", + "mw": 286.42 + }, + { + "smiles": "CC1CN=C([NH2+]1)CCOC2=CC=C(C=C2)C3CCCCC3.[Cl-]", + "cid": 51205, + "name": "Compound_51205", + "mw": 322.88 + }, + { + "smiles": "CC1CN=C(N1)CCOC2=CC=C(C=C2)C3CCCCC3", + "cid": 51206, + "name": "Compound_51206", + "mw": 286.42 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F", + "cid": 51208, + "name": "Compound_51208", + "mw": 400.52 + }, + { + "smiles": "CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)O", + "cid": 51210, + "name": "Compound_51210", + "mw": 344.46 + }, + { + "smiles": "C1=CC=C2C(=C1)NC=[N+]2C(C3=CC=C(C=C3)Cl)O.[Cl-]", + "cid": 51211, + "name": "Compound_51211", + "mw": 295.17 + }, + { + "smiles": "C[N+]1=CN(C=C1)P(=O)([O-])SC", + "cid": 51213, + "name": "Compound_51213", + "mw": 192.18 + }, + { + "smiles": "CC(=O)N(C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)I)O", + "cid": 51215, + "name": "Compound_51215", + "mw": 365.17 + }, + { + "smiles": "CSC1=C(N=C(N=C1N)Cl)N", + "cid": 51216, + "name": "Compound_51216", + "mw": 190.66 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=C(C=C2)C(=O)O)C)C3=CC=CC=C3", + "cid": 51217, + "name": "Compound_51217", + "mw": 423.43 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)C)C3=CC=CC=C3", + "cid": 51218, + "name": "Compound_51218", + "mw": 423.43 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)CC(=O)NC3=CC=CC=C3C(=O)O)CC", + "cid": 51219, + "name": "Compound_51219", + "mw": 538.51 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl)C", + "cid": 51220, + "name": "Compound_51220", + "mw": 238.67 + }, + { + "smiles": "CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O", + "cid": 51221, + "name": "Compound_51221", + "mw": 402.36 + }, + { + "smiles": "C1=CC(=CC=C1C2=CN(N=C2CC(=O)O)C3=CC=C(C=C3)F)Cl", + "cid": 51222, + "name": "Compound_51222", + "mw": 330.75 + }, + { + "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Na+].[Na+]", + "cid": 51223, + "name": "Compound_51223", + "mw": 391.19 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl", + "cid": 51225, + "name": "Compound_51225", + "mw": 278.78 + }, + { + "smiles": "CC(C)CC(=O)OC1(COC(C2C1=CC=C2C=O)O)COC(=O)C", + "cid": 51226, + "name": "Compound_51226", + "mw": 338.36 + }, + { + "smiles": "CC(C)CCN(C(C)C(=O)C)N=O", + "cid": 51227, + "name": "Compound_51227", + "mw": 186.25 + }, + { + "smiles": "CCC(=O)N(C1CCCC1N(C)C)C2=CC(=C(C=C2)Cl)Cl", + "cid": 51228, + "name": "Compound_51228", + "mw": 329.27 + }, + { + "smiles": "CC1=C2CCCCC2=[N+](C3=CC=CC=C13)C.COS(=O)(=O)[O-]", + "cid": 51229, + "name": "Compound_51229", + "mw": 323.41 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NN=CS4", + "cid": 51231, + "name": "Compound_51231", + "mw": 366.49 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", + "cid": 51232, + "name": "Compound_51232", + "mw": 339.47 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC(=CS3)C", + "cid": 51233, + "name": "Compound_51233", + "mw": 353.5 + }, + { + "smiles": "CCCCN=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", + "cid": 51234, + "name": "Compound_51234", + "mw": 339.47 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCC(C)C)NC3=NC=CS3", + "cid": 51235, + "name": "Compound_51235", + "mw": 339.47 + }, + { + "smiles": "CCC(C)N=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", + "cid": 51236, + "name": "Compound_51236", + "mw": 339.47 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCC(C)(C)C)NC3=NC=CS3", + "cid": 51237, + "name": "Compound_51237", + "mw": 353.49 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)N=C([NH2+]C3CC3)[NH2+]C4=NC=CS4.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", + "cid": 51238, + "name": "Compound_51238", + "mw": 449.45 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CC3)NC4=NC=CS4", + "cid": 51239, + "name": "Compound_51239", + "mw": 323.42 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCC3)NC4=NC=CS4", + "cid": 51240, + "name": "Compound_51240", + "mw": 351.48 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3(CCCC3)C)NC4=NC=CS4", + "cid": 51241, + "name": "Compound_51241", + "mw": 365.51 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3NC=CS3)NC(C)(C)C", + "cid": 51242, + "name": "Compound_51242", + "mw": 341.48 + }, + { + "smiles": "CCOC1=NC2=CC=CC=C2C(=C1)NC(=[NH+]C(C)(C)C)[NH2+]C3=NC=CS3.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", + "cid": 51243, + "name": "Compound_51243", + "mw": 495.52 + }, + { + "smiles": "CCOC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", + "cid": 51244, + "name": "Compound_51244", + "mw": 369.49 + }, + { + "smiles": "CCCC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", + "cid": 51245, + "name": "Compound_51245", + "mw": 367.52 + }, + { + "smiles": "CC(C)CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NC=CS3", + "cid": 51246, + "name": "Compound_51246", + "mw": 381.55 + }, + { + "smiles": "CCC(C)(C)N(C1=NC=CS1)C(=NC2=CC(=NC3=CC=CC=C32)C)N", + "cid": 51247, + "name": "Compound_51247", + "mw": 353.5 + }, + { + "smiles": "CCN=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3", + "cid": 51248, + "name": "Compound_51248", + "mw": 311.41 + }, + { + "smiles": "C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O", + "cid": 51249, + "name": "Compound_51249", + "mw": 396.51 + }, + { + "smiles": "CC(CCCC1([C@H](CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C", + "cid": 51250, + "name": "Compound_51250", + "mw": 338.49 + }, + { + "smiles": "CCCCCC=CC[C@H](C=CC=CC=C[C@H](CCCC(=O)O)O)O", + "cid": 51251, + "name": "Compound_51251", + "mw": 336.47 + }, + { + "smiles": "CN1C2=CC=CC=C2C(C3=CC=CC=C31)C4CCCC=C4N5CCOCC5", + "cid": 51252, + "name": "Compound_51252", + "mw": 360.5 + }, + { + "smiles": "CN1C2=CC=CC=C2C(C3=CC=CC=C31)C4CCCC=C4N5CCCCC5", + "cid": 51253, + "name": "Compound_51253", + "mw": 358.53 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)F)C=C2", + "cid": 51254, + "name": "Compound_51254", + "mw": 270.31 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)F", + "cid": 51255, + "name": "Compound_51255", + "mw": 270.31 + }, + { + "smiles": "CC1=C2C=CC(=CC2=C(C3=C1C=CC4=CC=CC=C43)C)F", + "cid": 51256, + "name": "Compound_51256", + "mw": 274.34 + }, + { + "smiles": "CC(=O)OC1(CCCCCC1)C#N", + "cid": 51257, + "name": "Compound_51257", + "mw": 181.23 + }, + { + "smiles": "C(C(F)(F)F)OP(OCC(F)(F)F)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", + "cid": 51258, + "name": "Compound_51258", + "mw": 526.13 + }, + { + "smiles": "C[NH+](CCF)CCBr.[Cl-]", + "cid": 51259, + "name": "Compound_51259", + "mw": 220.51 + }, + { + "smiles": "CN(CCF)CCBr", + "cid": 51260, + "name": "Compound_51260", + "mw": 184.05 + }, + { + "smiles": "C(CBr)[NH2+]CCI.[Cl-]", + "cid": 51261, + "name": "Compound_51261", + "mw": 314.39 + }, + { + "smiles": "C(CBr)NCCI", + "cid": 51262, + "name": "Compound_51262", + "mw": 277.93 + }, + { + "smiles": "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC", + "cid": 51263, + "name": "Compound_51263", + "mw": 416.53 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1Br)C(=O)N", + "cid": 51272, + "name": "Compound_51272", + "mw": 287.11 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1C(F)(F)F)C(=O)N", + "cid": 51273, + "name": "Compound_51273", + "mw": 276.21 + }, + { + "smiles": "CCCCCCCCCCCCC1=NCCN1CCO.Cl", + "cid": 51281, + "name": "Compound_51281", + "mw": 318.93 + }, + { + "smiles": "CCCCCCCCCCCCC1=NCCN1CCO", + "cid": 51282, + "name": "Compound_51282", + "mw": 282.47 + }, + { + "smiles": "CC(C(=O)O)[15NH2]", + "cid": 51283, + "name": "Compound_51283", + "mw": 90.09 + }, + { + "smiles": "CC1C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", + "cid": 51285, + "name": "Compound_51285", + "mw": 230.31 + }, + { + "smiles": "CC1CC(CCN1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl", + "cid": 51286, + "name": "Compound_51286", + "mw": 357.84 + }, + { + "smiles": "CC1CC(CCN1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Br", + "cid": 51287, + "name": "Compound_51287", + "mw": 402.29 + }, + { + "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)O", + "cid": 51288, + "name": "Compound_51288", + "mw": 339.39 + }, + { + "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)OC", + "cid": 51289, + "name": "Compound_51289", + "mw": 353.42 + }, + { + "smiles": "CN1CCC(CC1)(C(=O)C2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)N)Cl", + "cid": 51290, + "name": "Compound_51290", + "mw": 372.85 + }, + { + "smiles": "C1C=CCN([C@@H]1C2=CN=CC=C2)N=O", + "cid": 51291, + "name": "Compound_51291", + "mw": 189.22 + }, + { + "smiles": "CN([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C(F)(F)F", + "cid": 51292, + "name": "Compound_51292", + "mw": 467.44 + }, + { + "smiles": "CC1=CC(=NC(=N1)C)OCC[NH+](C)C.[Cl-]", + "cid": 51293, + "name": "Compound_51293", + "mw": 231.73 + }, + { + "smiles": "CC1=CC(=NC(=N1)C)OCCN(C)C", + "cid": 51294, + "name": "Compound_51294", + "mw": 195.27 + }, + { + "smiles": "CC[NH+](CC)CCOC1=NC(=NC(=C1)C)C.[Cl-]", + "cid": 51295, + "name": "Compound_51295", + "mw": 259.78 + }, + { + "smiles": "CCN(CC)CCOC1=NC(=NC(=C1)C)C", + "cid": 51296, + "name": "Compound_51296", + "mw": 223.32 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)Br", + "cid": 51297, + "name": "Compound_51297", + "mw": 291.15 + }, + { + "smiles": "C[N+](C)(C)CC1=CC(=CC=C1)OC.[Br-]", + "cid": 51298, + "name": "Compound_51298", + "mw": 260.17 + }, + { + "smiles": "C[N+](C)(C)CC1=CC(=CC=C1)Br.[Br-]", + "cid": 51300, + "name": "Compound_51300", + "mw": 309.04 + }, + { + "smiles": "CN(C)CCCNC1CCCCC1", + "cid": 51302, + "name": "Compound_51302", + "mw": 184.33 + }, + { + "smiles": "CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C", + "cid": 51303, + "name": "Compound_51303", + "mw": 396.51 + }, + { + "smiles": "C1=CC=C2C=C3C4=CC=CC=C4C5C(C3=CC2=C1)N5", + "cid": 51305, + "name": "Compound_51305", + "mw": 243.31 + }, + { + "smiles": "CC1=C2C3C(N3)C4=CC=CC=C4C2=CC5=CC=CC=C15", + "cid": 51306, + "name": "Compound_51306", + "mw": 257.34 + }, + { + "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5[NH+](CC7(CCC6OC)COC)C)OC.[Br-]", + "cid": 51307, + "name": "Compound_51307", + "mw": 696.63 + }, + { + "smiles": "CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)O)O)OC)O)C(CC2O)OC)OC)COC.[Br-]", + "cid": 51309, + "name": "Compound_51309", + "mw": 684.62 + }, + { + "smiles": "C[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@H]6[C@H](C([C@]4([C@]5(C6OC(=O)C7=CC=CC=C7)O)O)O)OC)C(CC2O)OC)OC)COC.[Br-]", + "cid": 51311, + "name": "Compound_51311", + "mw": 670.59 + }, + { + "smiles": "CN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@H]6[C@H](C([C@]4([C@]5(C6OC(=O)C7=CC=CC=C7)O)O)O)OC)C(CC2O)OC)OC)COC", + "cid": 51312, + "name": "Compound_51312", + "mw": 589.68 + }, + { + "smiles": "C[NH+]1CC2(CCC(C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H](C5O)OC)O)O)OC)OC)COC.[Br-]", + "cid": 51313, + "name": "Compound_51313", + "mw": 654.6 + }, + { + "smiles": "CN1CC2(CCC(C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H](C5O)OC)O)O)OC)OC)COC", + "cid": 51314, + "name": "Compound_51314", + "mw": 573.68 + }, + { + "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5[NH+](CC7(C(CC6OC)O)COC)C)OC.[Br-]", + "cid": 51315, + "name": "Compound_51315", + "mw": 712.63 + }, + { + "smiles": "CC(=O)OCC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", + "cid": 51316, + "name": "Compound_51316", + "mw": 300.36 + }, + { + "smiles": "COC(=O)C1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", + "cid": 51317, + "name": "Compound_51317", + "mw": 286.33 + }, + { + "smiles": "C1CCC2=C(C1)C=CC3=C2C(=CC4=CC=CC=C34)CO", + "cid": 51318, + "name": "Compound_51318", + "mw": 262.35 + }, + { + "smiles": "COC(=O)C1=CC2=CC=CC=C2C3=C1C4=C(CCCC4)C=C3", + "cid": 51319, + "name": "Compound_51319", + "mw": 290.36 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)OC5=CC=CC(=C54)C=C3", + "cid": 51320, + "name": "Compound_51320", + "mw": 270.29 + }, + { + "smiles": "C1CC2=C(C=C1)C=CC3=C2C=CC4=CC=CC=C43", + "cid": 51321, + "name": "Compound_51321", + "mw": 230.31 + }, + { + "smiles": "C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5.Cl.Cl", + "cid": 51322, + "name": "Compound_51322", + "mw": 471.4 + }, + { + "smiles": "C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5", + "cid": 51323, + "name": "Compound_51323", + "mw": 398.47 + }, + { + "smiles": "CC1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C", + "cid": 51324, + "name": "Compound_51324", + "mw": 318.5 + }, + { + "smiles": "C=CC1=CC(=C(C(=C1Cl)Cl)Cl)Cl", + "cid": 51329, + "name": "Compound_51329", + "mw": 241.93 + }, + { + "smiles": "CC(CC(=O)OCC=C)CC(C)(C)C", + "cid": 51330, + "name": "Compound_51330", + "mw": 198.31 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC45[C@@]3(C[C@H](C(=O)[C@]4(O5)C)C#N)C", + "cid": 51331, + "name": "Compound_51331", + "mw": 357.49 + }, + { + "smiles": "CCC(C(=O)OCC[NH+](CC)CC)OC1C2C=COC2C(C3C1C(=O)C=C(O3)C)OC.[Cl-]", + "cid": 51332, + "name": "Compound_51332", + "mw": 473.99 + }, + { + "smiles": "CCC(C(=O)OCCN(CC)CC)OC1C2C=COC2C(C3C1C(=O)C=C(O3)C)OC", + "cid": 51333, + "name": "Compound_51333", + "mw": 437.53 + }, + { + "smiles": "CCNC1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", + "cid": 51334, + "name": "Compound_51334", + "mw": 239.27 + }, + { + "smiles": "CC(C)NC1=CC(=O)C2=C(O1)C=CC3=CC=CC=C32", + "cid": 51335, + "name": "Compound_51335", + "mw": 253.3 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5F)C=C2", + "cid": 51336, + "name": "Compound_51336", + "mw": 270.31 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)CC2=CC=C(C=C2)Cl)C", + "cid": 51337, + "name": "Compound_51337", + "mw": 318.8 + }, + { + "smiles": "CCCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51338, + "name": "Compound_51338", + "mw": 374.91 + }, + { + "smiles": "CCC(C)(C(=O)OCCNC(=O)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51339, + "name": "Compound_51339", + "mw": 403.91 + }, + { + "smiles": "CCC(C)(CO)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51340, + "name": "Compound_51340", + "mw": 304.82 + }, + { + "smiles": "CCC(C)(C(=O)O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51341, + "name": "Compound_51341", + "mw": 318.8 + }, + { + "smiles": "CCC(C)(C(=O)[O-])OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl.C1=CC(=CN=C1)C[NH3+]", + "cid": 51343, + "name": "Compound_51343", + "mw": 426.94 + }, + { + "smiles": "CCC(C)(C(=O)OC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51344, + "name": "Compound_51344", + "mw": 332.83 + }, + { + "smiles": "CCCOC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51345, + "name": "Compound_51345", + "mw": 360.88 + }, + { + "smiles": "CCCCOC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51346, + "name": "Compound_51346", + "mw": 374.91 + }, + { + "smiles": "CCOC(=O)COC1=CC=CC=C1CC2=CC=C(C=C2)Cl", + "cid": 51347, + "name": "Compound_51347", + "mw": 304.77 + }, + { + "smiles": "CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl", + "cid": 51348, + "name": "Compound_51348", + "mw": 346.85 + }, + { + "smiles": "C(CCC(Cl)Cl)CCC(Cl)Cl", + "cid": 51353, + "name": "Compound_51353", + "mw": 237.98 + }, + { + "smiles": "CN1CCN2C(C1)C3=CC=CN3CC4=CC=CC=C42.C(=CC(=O)O)C(=O)O", + "cid": 51354, + "name": "Compound_51354", + "mw": 369.42 + }, + { + "smiles": "CN1CCN2C(C1)C3=CC=CN3CC4=CC=CC=C42", + "cid": 51355, + "name": "Compound_51355", + "mw": 253.35 + }, + { + "smiles": "CC(=O)OC1=C(C2=C(C=C1)OC=C2)C(=O)O", + "cid": 51356, + "name": "Compound_51356", + "mw": 220.18 + }, + { + "smiles": "CC1=CC2=C(O1)C=CC(=C2C(=O)O)OC(=O)C", + "cid": 51357, + "name": "Compound_51357", + "mw": 234.21 + }, + { + "smiles": "CC1=CC2=CC(=C(C=C2O1)C(=O)O)OC(=O)C", + "cid": 51358, + "name": "Compound_51358", + "mw": 234.21 + }, + { + "smiles": "CC1=C(OC2=CC(=C(C=C12)OC(=O)C)C(=O)O)C", + "cid": 51359, + "name": "Compound_51359", + "mw": 248.23 + }, + { + "smiles": "CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)O)OC(=O)C)C", + "cid": 51360, + "name": "Compound_51360", + "mw": 278.26 + }, + { + "smiles": "CC1=C(C2=C(O1)C=CC=C2OC(=O)C)C(=O)O", + "cid": 51361, + "name": "Compound_51361", + "mw": 234.21 + }, + { + "smiles": "CCCN(C(=NN=O)N)[N+](=O)[O-]", + "cid": 51363, + "name": "Compound_51363", + "mw": 175.15 + }, + { + "smiles": "CN(CCSC(=S)SCCN(C)C1=CC=CC2=NSN=C21)C3=CC=CC4=NSN=C43", + "cid": 51364, + "name": "Compound_51364", + "mw": 492.75 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CC3=C(C=C(C=C23)C)C)C", + "cid": 51365, + "name": "Compound_51365", + "mw": 234.34 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)N(C(=O)C)O", + "cid": 51366, + "name": "Compound_51366", + "mw": 284.31 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NO", + "cid": 51367, + "name": "Compound_51367", + "mw": 242.28 + }, + { + "smiles": "CC(CNC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)Cl)O", + "cid": 51368, + "name": "Compound_51368", + "mw": 426.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", + "cid": 51369, + "name": "Compound_51369", + "mw": 325.41 + }, + { + "smiles": "CC1(CC(C2=C(C3=C(C=C2C1)C(=O)C4=C5C(=CC(=C4C3=O)O)C6(C(C(C(C(O5)O6)O)N(C)C)O)C)O)OC)O", + "cid": 51370, + "name": "Compound_51370", + "mw": 541.55 + }, + { + "smiles": "CCOC=C(C#N)C(=O)O", + "cid": 51371, + "name": "Compound_51371", + "mw": 141.13 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC4=C1[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", + "cid": 51372, + "name": "Compound_51372", + "mw": 292.33 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 51373, + "name": "Compound_51373", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 51374, + "name": "Compound_51374", + "mw": 321.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl)Cl", + "cid": 51375, + "name": "Compound_51375", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 51376, + "name": "Compound_51376", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 51377, + "name": "Compound_51377", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 51378, + "name": "Compound_51378", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 51379, + "name": "Compound_51379", + "mw": 321.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 51380, + "name": "Compound_51380", + "mw": 321.97 + }, + { + "smiles": "CCOC1=CC=CC=C1CO", + "cid": 51381, + "name": "Compound_51381", + "mw": 152.19 + }, + { + "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", + "cid": 51382, + "name": "Compound_51382", + "mw": 424.85 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)OC2=CC=CC=C2)O", + "cid": 51383, + "name": "Compound_51383", + "mw": 243.26 + }, + { + "smiles": "CC1=C(C2=C(C3=CC=CC=C3N=C2C4=CC=CC=C14)N)C", + "cid": 51384, + "name": "Compound_51384", + "mw": 272.35 + }, + { + "smiles": "C1=C(C(=CC2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)[N+](=O)[O-]", + "cid": 51385, + "name": "Compound_51385", + "mw": 332.53 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])OC3=CC(=C(C=C3O2)Cl)Cl", + "cid": 51387, + "name": "Compound_51387", + "mw": 298.08 + }, + { + "smiles": "CC1=C2C(=C(C3=C1[C@@H]([C@H](C=C3)O)O)CO)C=CC4=CC=CC=C42", + "cid": 51388, + "name": "Compound_51388", + "mw": 306.36 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1(CCNC1)CCCCCCCCCCCC.[Cl-]", + "cid": 51389, + "name": "Compound_51389", + "mw": 445.22 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCCN(C)C.Cl", + "cid": 51391, + "name": "Compound_51391", + "mw": 320.95 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCCCN(C)C", + "cid": 51392, + "name": "Compound_51392", + "mw": 284.49 + }, + { + "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Cl-]", + "cid": 51393, + "name": "Compound_51393", + "mw": 333.95 + }, + { + "smiles": "CN(C)CCCNC1=C(C=CC(=C1)Cl)SC2=CC=C(C=C2)Cl", + "cid": 51394, + "name": "Compound_51394", + "mw": 355.33 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=NSN=C2", + "cid": 51395, + "name": "Compound_51395", + "mw": 220.26 + }, + { + "smiles": "C1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 51396, + "name": "Compound_51396", + "mw": 348.27 + }, + { + "smiles": "C1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 51397, + "name": "Compound_51397", + "mw": 311.81 + }, + { + "smiles": "C1CCC[NH+](CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 51398, + "name": "Compound_51398", + "mw": 362.3 + }, + { + "smiles": "C1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 51399, + "name": "Compound_51399", + "mw": 325.84 + }, + { + "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCC(=O)N", + "cid": 51400, + "name": "Compound_51400", + "mw": 493.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCC(=O)N", + "cid": 51401, + "name": "Compound_51401", + "mw": 397.52 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", + "cid": 51402, + "name": "Compound_51402", + "mw": 573.74 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", + "cid": 51403, + "name": "Compound_51403", + "mw": 477.63 + }, + { + "smiles": "CCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)[O-]", + "cid": 51404, + "name": "Compound_51404", + "mw": 587.76 + }, + { + "smiles": "CCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC", + "cid": 51405, + "name": "Compound_51405", + "mw": 491.66 + }, + { + "smiles": "CN(C(=O)OCC1=NC(=CC=C1)COC(=O)N(C)N=O)N=O", + "cid": 51406, + "name": "Compound_51406", + "mw": 311.25 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC", + "cid": 51408, + "name": "Compound_51408", + "mw": 492.6 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=C(C=CC3=NC4=CC=CC=C42)NC(=O)C)OC.[Cl-]", + "cid": 51409, + "name": "Compound_51409", + "mw": 557.12 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=C(C=CC3=NC4=CC=CC=C42)NC(=O)C)OC", + "cid": 51410, + "name": "Compound_51410", + "mw": 520.66 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC.[Cl-]", + "cid": 51411, + "name": "Compound_51411", + "mw": 571.14 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC", + "cid": 51412, + "name": "Compound_51412", + "mw": 534.68 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)OC)OC.[Cl-]", + "cid": 51413, + "name": "Compound_51413", + "mw": 502.04 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)OC)OC", + "cid": 51414, + "name": "Compound_51414", + "mw": 465.58 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", + "cid": 51415, + "name": "Compound_51415", + "mw": 473.0 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", + "cid": 51416, + "name": "Compound_51416", + "mw": 436.54 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", + "cid": 51417, + "name": "Compound_51417", + "mw": 501.05 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", + "cid": 51418, + "name": "Compound_51418", + "mw": 464.59 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=NC3=NC4=CC=CC=C42)OC.[Cl-]", + "cid": 51419, + "name": "Compound_51419", + "mw": 515.08 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC", + "cid": 51420, + "name": "Compound_51420", + "mw": 478.62 + }, + { + "smiles": "CCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", + "cid": 51421, + "name": "Compound_51421", + "mw": 517.01 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=C(C=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", + "cid": 51423, + "name": "Compound_51423", + "mw": 545.06 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC(=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC.[Cl-]", + "cid": 51425, + "name": "Compound_51425", + "mw": 559.09 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C(=NC4=CC=CC=C42)C=CC=C3C(=O)N)OC.[Cl-]", + "cid": 51427, + "name": "Compound_51427", + "mw": 543.09 + }, + { + "smiles": "CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C(=NC4=CC=CC=C42)C=CC=C3C(=O)N)OC", + "cid": 51428, + "name": "Compound_51428", + "mw": 506.63 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC.[Cl-]", + "cid": 51429, + "name": "Compound_51429", + "mw": 557.12 + }, + { + "smiles": "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N)OC", + "cid": 51430, + "name": "Compound_51430", + "mw": 520.66 + }, + { + "smiles": "C1C(C2=CC=CC=C2C1=O)C3=CC=C(C=C3)CC(=O)O", + "cid": 51431, + "name": "Compound_51431", + "mw": 266.3 + }, + { + "smiles": "CC1CC(C(=O)O1)(CC=C)C2=CC=CC=N2", + "cid": 51432, + "name": "Compound_51432", + "mw": 217.27 + }, + { + "smiles": "CCCC1(CC(OC1=O)C)C2=CC=CC=N2", + "cid": 51433, + "name": "Compound_51433", + "mw": 219.28 + }, + { + "smiles": "CC1CC(C(=O)O1)(C2=CC=CC=N2)C(C)C", + "cid": 51434, + "name": "Compound_51434", + "mw": 219.28 + }, + { + "smiles": "C1CC[NH+](CC1)C2=CC=C(C=C2)CCCCCCN.C(CC(=O)[O-])C(=O)O", + "cid": 51435, + "name": "Compound_51435", + "mw": 378.51 + }, + { + "smiles": "C1CCN(CC1)C2=CC=C(C=C2)CCCCCCN", + "cid": 51436, + "name": "Compound_51436", + "mw": 260.42 + }, + { + "smiles": "CCOP(=O)(C)OCCN(C(C)C)C(C)C", + "cid": 51437, + "name": "Compound_51437", + "mw": 251.31 + }, + { + "smiles": "[B-](F)(F)(F)F.CCCC[NH3+]", + "cid": 51438, + "name": "Compound_51438", + "mw": 160.95 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 51439, + "name": "Compound_51439", + "mw": 376.88 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4.Cl.Cl", + "cid": 51440, + "name": "Compound_51440", + "mw": 441.33 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4", + "cid": 51441, + "name": "Compound_51441", + "mw": 368.41 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl", + "cid": 51442, + "name": "Compound_51442", + "mw": 423.34 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 51443, + "name": "Compound_51443", + "mw": 350.42 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4.Cl.Cl", + "cid": 51444, + "name": "Compound_51444", + "mw": 457.79 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 51445, + "name": "Compound_51445", + "mw": 384.86 + }, + { + "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=C(C=CC(=C4)Cl)Cl.[Cl-]", + "cid": 51446, + "name": "Compound_51446", + "mw": 473.76 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=C(C=CC(=C4)Cl)Cl", + "cid": 51447, + "name": "Compound_51447", + "mw": 437.3 + }, + { + "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl.[Cl-]", + "cid": 51448, + "name": "Compound_51448", + "mw": 473.76 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl", + "cid": 51449, + "name": "Compound_51449", + "mw": 437.3 + }, + { + "smiles": "C1CN(CC[NH+]1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C(F)(F)F.[Cl-]", + "cid": 51450, + "name": "Compound_51450", + "mw": 472.87 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C(F)(F)F", + "cid": 51451, + "name": "Compound_51451", + "mw": 436.41 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl.Cl.Cl", + "cid": 51452, + "name": "Compound_51452", + "mw": 475.78 + }, + { + "smiles": "C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl", + "cid": 51453, + "name": "Compound_51453", + "mw": 402.85 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 51454, + "name": "Compound_51454", + "mw": 356.42 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 51455, + "name": "Compound_51455", + "mw": 356.42 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 51456, + "name": "Compound_51456", + "mw": 356.42 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 51457, + "name": "Compound_51457", + "mw": 356.42 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(=C3O)O", + "cid": 51458, + "name": "Compound_51458", + "mw": 288.35 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3", + "cid": 51459, + "name": 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"mw": 237.21 + }, + { + "smiles": "CCCC1(CCN(C1)CC(C2=CC=CC=C2)O)C3=CC(=CC=C3)OC", + "cid": 51469, + "name": "Compound_51469", + "mw": 339.48 + }, + { + "smiles": "CC1CCCC2(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC3C(CCCC34CCCCC4)C)CCCCC2.[Br-].[Br-]", + "cid": 51472, + "name": "Compound_51472", + "mw": 774.94 + }, + { + "smiles": "CC1=CC2=C(C=C1C)NC(=O)C=C(C2=O)CN3CCN(CC3)C", + "cid": 51476, + "name": "Compound_51476", + "mw": 313.4 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)CC[NH+](CCOC(=O)NCCC)CCOC(=O)NCCC.C(C(=O)O)C(=O)[O-]", + "cid": 51478, + "name": "Compound_51478", + "mw": 585.7 + }, + { + "smiles": "CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCCC)CCOC(=O)NCCC", + "cid": 51479, + "name": "Compound_51479", + "mw": 481.63 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=CC4=CC=CC=C4C=C3", + "cid": 51480, + "name": "Compound_51480", + "mw": 329.4 + }, + { + "smiles": "C[NH+]1CCCCC1CC=C2C3=CC=CC=C3CCCC4=CC=CC=C42.[Cl-]", + "cid": 51481, + "name": "Compound_51481", + "mw": 367.96 + }, + { 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432.92 + }, + { + "smiles": "CC(C)CC(CC(C)C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 51504, + "name": "Compound_51504", + "mw": 356.94 + }, + { + "smiles": "CC(C)CC(CC(C)C)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 51505, + "name": "Compound_51505", + "mw": 320.48 + }, + { + "smiles": "CC[NH+](CC)CCSC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.CC[NH+](CC)CCSC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]", + "cid": 51506, + "name": "Compound_51506", + "mw": 945.26 + }, + { + "smiles": "CC(C)(C)C(=O)C1=CC(=C(C=C1)O)O", + "cid": 51507, + "name": "Compound_51507", + "mw": 194.23 + }, + { + "smiles": "C1=CC(=CC=C1CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])Cl", + "cid": 51508, + "name": "Compound_51508", + "mw": 384.8 + }, + { + "smiles": "C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]", + "cid": 51509, + "name": "Compound_51509", + "mw": 364.38 + }, + { + "smiles": "C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N", + "cid": 51510, + "name": 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"CCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C", + "cid": 51518, + "name": "Compound_51518", + "mw": 358.52 + }, + { + "smiles": "C[C@]12CCC3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C", + "cid": 51519, + "name": "Compound_51519", + "mw": 288.43 + }, + { + "smiles": "CC1CSC(CS1)C", + "cid": 51520, + "name": "Compound_51520", + "mw": 148.3 + }, + { + "smiles": "CC(C)(C)N=C(NC1=CC=NC=C1)NC2=NC=CS2", + "cid": 51521, + "name": "Compound_51521", + "mw": 275.38 + }, + { + "smiles": "CC(C)CC(C)(C)N=C(NC1=CC=NC=C1)NC2=NC=CS2", + "cid": 51522, + "name": "Compound_51522", + "mw": 317.46 + }, + { + "smiles": "CC1=NC=CC(=C1)N=C([NH2+]C2=NC=CS2)[NH2+]C(C)(C)C.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", + "cid": 51523, + "name": "Compound_51523", + "mw": 415.43 + }, + { + "smiles": "CC1=NC=CC(=C1)NC(=NC(C)(C)C)NC2=NC=CS2", + "cid": 51524, + "name": "Compound_51524", + "mw": 289.41 + }, + { + "smiles": "CCCCC[NH+](C1=NC=CS1)C(=[NH+]C2=CC(=NC3=CC=CC=C32)C)N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]", + "cid": 51525, + "name": "Compound_51525", + "mw": 479.52 + }, + { + "smiles": "CCCCCN(C1=NC=CS1)C(=NC2=CC(=NC3=CC=CC=C32)C)N", + "cid": 51526, + "name": "Compound_51526", + "mw": 353.5 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)N", + "cid": 51527, + "name": "Compound_51527", + "mw": 256.35 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NCCO)NC(C)(C)C", + "cid": 51528, + "name": "Compound_51528", + "mw": 300.41 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=CC=CC=C3", + "cid": 51529, + "name": "Compound_51529", + "mw": 332.45 + }, + { + "smiles": "CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=CC=CC=C4", + "cid": 51530, + "name": "Compound_51530", + "mw": 358.49 + }, + { + "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)C5C1O5", + "cid": 51531, + "name": "Compound_51531", + "mw": 246.31 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)[NH2+]NC(=O)OC.[Br-]", + "cid": 51532, + "name": "Compound_51532", + "mw": 367.24 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)NNC(=O)OC", + "cid": 51533, + "name": "Compound_51533", + "mw": 286.33 + }, + { + "smiles": "CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)NNC(=O)OC", + "cid": 51534, + "name": "Compound_51534", + "mw": 334.4 + }, + { + "smiles": "C[NH+]1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2.[Cl-]", + "cid": 51535, + "name": "Compound_51535", + "mw": 312.84 + }, + { + "smiles": "CN1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2", + "cid": 51536, + "name": "Compound_51536", + "mw": 276.38 + }, + { + "smiles": "C[NH+]1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2.[Cl-]", + "cid": 51537, + "name": "Compound_51537", + "mw": 326.87 + }, + { + "smiles": "CN1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2", + "cid": 51538, + "name": "Compound_51538", + "mw": 290.41 + }, + { + "smiles": "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)[O-]", + "cid": 51539, + "name": "Compound_51539", + "mw": 547.72 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NCCCCO", + "cid": 51540, + "name": "Compound_51540", + "mw": 433.5 + }, + { + "smiles": "CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 51541, + "name": "Compound_51541", + "mw": 475.58 + }, + { + "smiles": "CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+](C)(C)C)OC(=O)N(C)C.[I-]", + "cid": 51542, + "name": "Compound_51542", + "mw": 497.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]5[C@H](O5)[C@H]([C@@H]4O)O", + "cid": 51544, + "name": "Compound_51544", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O", + "cid": 51545, + "name": "Compound_51545", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Cl)COC(=O)NC4=CC=CC=C4", + "cid": 51546, + "name": "Compound_51546", + "mw": 377.83 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Br)COC(=O)NC4=CC=CC=C4", + "cid": 51547, + "name": "Compound_51547", + "mw": 422.28 + }, + { + "smiles": "C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(C=C2)OCC(=O)O", + "cid": 51550, + "name": "Compound_51550", + "mw": 335.38 + }, + { + "smiles": "CC(C)CC(CC(C)CCC(=O)C1=COC=C1)O", + "cid": 51551, + "name": "Compound_51551", + "mw": 252.35 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCC[NH+](C)C.[Cl-]", + "cid": 51552, + "name": "Compound_51552", + "mw": 534.13 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C", + "cid": 51553, + "name": "Compound_51553", + "mw": 497.66 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Cl)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCC[NH+](C)C.[Cl-]", + "cid": 51554, + "name": "Compound_51554", + "mw": 554.54 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Cl)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C", + "cid": 51555, + "name": "Compound_51555", + "mw": 518.08 + }, + { + "smiles": "CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", + "cid": 51556, + "name": "Compound_51556", + "mw": 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"smiles": "CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)[N+](=O)[O-]", + "cid": 51622, + "name": "Compound_51622", + "mw": 268.27 + }, + { + "smiles": "CN(C)C1CCC2=CC=CC=C2C(C1)OC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 51624, + "name": "Compound_51624", + "mw": 326.4 + }, + { + "smiles": "C1=C(SC(=N1)N2C(C(NC2=O)O)O)[N+](=O)[O-]", + "cid": 51625, + "name": "Compound_51625", + "mw": 246.2 + }, + { + "smiles": "C1C(N(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-])O", + "cid": 51626, + "name": "Compound_51626", + "mw": 230.2 + }, + { + "smiles": "CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC", + "cid": 51627, + "name": "Compound_51627", + "mw": 488.62 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4", + "cid": 51628, + "name": "Compound_51628", + "mw": 404.51 + }, + { + "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N3", + "cid": 51629, + "name": "Compound_51629", + "mw": 408.93 + }, + { + "smiles": 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"cid": 51670, + "name": "Compound_51670", + "mw": 522.93 + }, + { + "smiles": "CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)C(C)(C)N", + "cid": 51671, + "name": "Compound_51671", + "mw": 413.55 + }, + { + "smiles": "CCCCCCCOP(=O)(C)SCSCC(=O)OC", + "cid": 51672, + "name": "Compound_51672", + "mw": 328.44 + }, + { + "smiles": "CCCCCOP(=O)(C)SCSCC(=O)OC", + "cid": 51673, + "name": "Compound_51673", + "mw": 300.38 + }, + { + "smiles": "CCCCCCOP(=O)(C)SCSCC(=O)OC", + "cid": 51674, + "name": "Compound_51674", + "mw": 314.41 + }, + { + "smiles": "CCCCCCCCOP(=O)(C)SCSCC(=O)OC", + "cid": 51675, + "name": "Compound_51675", + "mw": 342.46 + }, + { + "smiles": "B1(OCP(CO1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 51676, + "name": "Compound_51676", + "mw": 256.05 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)N)Cl)Cl", + "cid": 51677, + "name": "Compound_51677", + "mw": 295.17 + }, + { + "smiles": "CC1=CC(=C(C=C1O)C(C)C)OCCNC", + "cid": 51678, + "name": "Compound_51678", + "mw": 223.32 + }, + { 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226.32 + }, + { + "smiles": "CC[NH+]1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", + "cid": 51704, + "name": "Compound_51704", + "mw": 297.23 + }, + { + "smiles": "CCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl", + "cid": 51705, + "name": "Compound_51705", + "mw": 260.77 + }, + { + "smiles": "C1CC1C[NH+]2CCC(=CC2)N3C=CC4=C3C=CC(=C4)Cl.[Cl-]", + "cid": 51706, + "name": "Compound_51706", + "mw": 323.27 + }, + { + "smiles": "C1CC1CN2CCC(=CC2)N3C=CC4=C3C=CC(=C4)Cl", + "cid": 51707, + "name": "Compound_51707", + "mw": 286.81 + }, + { + "smiles": "CC1=CC=CC=C1N2C=CN(C=C2)CCC3=NN=C4N3CCCC4", + "cid": 51708, + "name": "Compound_51708", + "mw": 321.43 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CN3C=CN=C3", + "cid": 51709, + "name": "Compound_51709", + "mw": 262.31 + }, + { + "smiles": "CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4", + "cid": 51710, + "name": "Compound_51710", + "mw": 399.48 + }, + { + "smiles": "CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C.OS(=O)(=O)O", + "cid": 51711, + "name": 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"CCOC(=O)CN1C2=C(C=C(C=C2C(C1=O)(C3=CC=CC=C3)C4=CC=CC=C4)C)C", + "cid": 51721, + "name": "Compound_51721", + "mw": 399.49 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)C4=CC=CC=C4", + "cid": 51722, + "name": "Compound_51722", + "mw": 377.83 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=O)C2(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)O", + "cid": 51723, + "name": "Compound_51723", + "mw": 357.41 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C(=O)C2(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)NO", + "cid": 51724, + "name": "Compound_51724", + "mw": 388.42 + }, + { + "smiles": "CCOC(=O)COC1=C(C=C(C=C1)C)C(=O)C2=CC=CC=C2", + "cid": 51725, + "name": "Compound_51725", + "mw": 298.34 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C(=CC(C)C)C", + "cid": 51726, + "name": "Compound_51726", + "mw": 238.29 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)[NH3+].OP(=O)(O)[O-]", + "cid": 51727, + "name": "Compound_51727", + "mw": 235.13 + }, + { + "smiles": 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"C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl", + "cid": 51755, + "name": "Compound_51755", + "mw": 455.41 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[NH+]=C2CC3=CC(=C(C=C3I)OC)OC)OC.[Cl-]", + "cid": 51756, + "name": "Compound_51756", + "mw": 503.76 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3I)OC)OC)OC", + "cid": 51757, + "name": "Compound_51757", + "mw": 467.3 + }, + { + "smiles": "CC1CCCCS1", + "cid": 51758, + "name": "Compound_51758", + "mw": 116.23 + }, + { + "smiles": "CCC(=O)O[C@@]1([C@@H](CC2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SC", + "cid": 51759, + "name": "Compound_51759", + "mw": 482.59 + }, + { + "smiles": "CC(C)N(CCSP(=O)(C)O)C(C)C", + "cid": 51760, + "name": "Compound_51760", + "mw": 239.32 + }, + { + "smiles": "COC1=CC=CC=C1O.C=O", + "cid": 51761, + "name": "Compound_51761", + "mw": 154.16 + }, + { + "smiles": "CCC(CC)N(C1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 51762, + "name": "Compound_51762", + "mw": 326.31 + }, + { + "smiles": "C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl", + "cid": 51763, + "name": "Compound_51763", + "mw": 281.57 + }, + { + "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", + "cid": 51764, + "name": "Compound_51764", + "mw": 450.17 + }, + { + "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC.[Cl-]", + "cid": 51765, + "name": "Compound_51765", + "mw": 486.63 + }, + { + "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", + "cid": 51766, + "name": "Compound_51766", + "mw": 450.17 + }, + { + "smiles": "CC[NH+]1CCC[C@@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.[Cl-]", + "cid": 51767, + "name": "Compound_51767", + "mw": 407.74 + }, + { + "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC", + "cid": 51768, + "name": "Compound_51768", + "mw": 371.28 + }, + { + "smiles": "CS(=O)(=O)[O-].C1C(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)[NH3+]", + "cid": 51769, + "name": "Compound_51769", + "mw": 373.88 + }, + { + "smiles": "CC(=O)OCCC(=O)OCC[N+](C)(C)C.[I-]", + "cid": 51771, + "name": "Compound_51771", + "mw": 345.18 + }, + { + "smiles": "CC(CC(=O)OCC[N+](C)(C)C)OC(=O)C.[I-]", + "cid": 51773, + "name": "Compound_51773", + "mw": 359.2 + }, + { + "smiles": "CCCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.[I-]", + "cid": 51775, + "name": "Compound_51775", + "mw": 401.28 + }, + { + "smiles": "CCCCCCC(=O)OC(C)C(=O)OCC[NH3+].[I-]", + "cid": 51777, + "name": "Compound_51777", + "mw": 373.23 + }, + { + "smiles": "CCCCCCC(=O)OC(C)C(=O)OCCN", + "cid": 51778, + "name": "Compound_51778", + "mw": 245.32 + }, + { + "smiles": "CCCCCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.[I-]", + "cid": 51779, + "name": "Compound_51779", + "mw": 429.34 + }, + { + "smiles": "C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC.OP(=O)(O)[O-]", + "cid": 51783, + "name": "Compound_51783", + "mw": 453.43 + }, + { + "smiles": "C1C([C@@H](C(C1O)CC=CCC=CC(=O)O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)O", + "cid": 51784, + "name": "Compound_51784", + "mw": 422.91 + }, + { 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"CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)Br)O)Br)C", + "cid": 51799, + "name": "Compound_51799", + "mw": 514.21 + }, + { + "smiles": "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O", + "cid": 51800, + "name": "Compound_51800", + "mw": 554.59 + }, + { + "smiles": "CCCC(CCC)(C#CC[NH+](CCCl)CCCl)O.[Cl-]", + "cid": 51801, + "name": "Compound_51801", + "mw": 330.73 + }, + { + "smiles": "CCCC(CCC)(C#CCN(CCCl)CCCl)O", + "cid": 51802, + "name": "Compound_51802", + "mw": 294.27 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)[O-].COC1=CC=C(C=C1)C(=O)[O-].[Cu+2]", + "cid": 51803, + "name": "Compound_51803", + "mw": 365.83 + }, + { + "smiles": "CCCCN(C1CCC(=O)O1)N=O", + "cid": 51804, + "name": "Compound_51804", + "mw": 186.21 + }, + { + "smiles": "CCCCC(CC)CC", + "cid": 51806, + "name": "Compound_51806", + "mw": 128.26 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CCC(=O)OCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4", + "cid": 51807, + "name": "Compound_51807", + "mw": 732.27 + }, + { + "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Zn+2]", + "cid": 51808, + "name": "Compound_51808", + "mw": 399.58 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CCC(=O)N1CC[NH+](CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5.C(=O)(C(=O)[O-])O", + "cid": 51809, + "name": "Compound_51809", + "mw": 876.4 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CCC(=O)N1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5", + "cid": 51810, + "name": "Compound_51810", + "mw": 786.37 + }, + { + "smiles": "CCCN(CCC)C(=O)C(CCC(=O)NCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4", + "cid": 51811, + "name": "Compound_51811", + "mw": 731.29 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCCN4CCN(CC4)CCO.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O", + "cid": 51812, + "name": "Compound_51812", + "mw": 708.12 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCCN4CCN(CC4)CCO", + "cid": 51813, + "name": "Compound_51813", + "mw": 528.05 + }, + { + "smiles": "CCCOC1=NC(=C2C(=N1)N(C=N2)C3CCCCC3)N", + "cid": 51814, + "name": "Compound_51814", + "mw": 275.36 + }, + { + "smiles": "C1CCN(CC1)C=C(C#N)C#N", + "cid": 51815, + "name": "Compound_51815", + "mw": 161.21 + }, + { + "smiles": "C1CCN(C1)C=C(C#N)C#N", + "cid": 51816, + "name": "Compound_51816", + "mw": 147.18 + }, + { + "smiles": "CCCCCCC#CC#N", + "cid": 51817, + "name": "Compound_51817", + "mw": 135.21 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4N=C32)CO", + "cid": 51818, + "name": "Compound_51818", + "mw": 259.31 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl", + "cid": 51821, + "name": "Compound_51821", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", + "cid": 51822, + "name": "Compound_51822", + "mw": 326.44 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=C4C(=C(C=C3)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)C7=CC=CC=C7C4=O", + "cid": 51823, + "name": "Compound_51823", + "mw": 574.64 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)CO", + "cid": 51824, + "name": "Compound_51824", + "mw": 228.72 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)Br)C(=O)CO", + "cid": 51825, + "name": "Compound_51825", + "mw": 273.17 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)I)C(=O)CO", + "cid": 51826, + "name": "Compound_51826", + "mw": 320.17 + }, + { + "smiles": "C1C2CC3(CC1CC(C2)(C3)C(=O)CO)C4=CC=CC=C4", + "cid": 51827, + "name": "Compound_51827", + "mw": 270.37 + }, + { + "smiles": "CCOCC(=O)C12CC3CC(C1)CC(C3)(C2)Br", + "cid": 51828, + "name": "Compound_51828", + "mw": 301.22 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)C23CC4CC(C2)CC(C4)C3", + "cid": 51830, + "name": "Compound_51830", + "mw": 270.37 + }, + { + "smiles": "CCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 51832, + "name": "Compound_51832", + "mw": 298.45 + }, + { + "smiles": "CCCCCC(CCCC)C1=CC=C(C=C1)S(=O)(=O)O", + "cid": 51834, + "name": "Compound_51834", + "mw": 298.45 + }, + { + "smiles": "CC(=O)N1C2=C(C=CC(=C2)Br)OC1=O", + "cid": 51835, + "name": "Compound_51835", + "mw": 256.06 + }, + { + "smiles": "C1CCN(CC1)C(C2=CC=CC=C2)N3C4=C(C=CC(=C4)Cl)OC3=O", + "cid": 51836, + "name": "Compound_51836", + "mw": 342.83 + }, + { + "smiles": "CCCC[NH+](CCCC)C(C1=CC=CC=C1)C(=O)OCC.[Cl-]", + "cid": 51837, + "name": "Compound_51837", + "mw": 327.9 + }, + { + "smiles": "CCCCN(CCCC)C(C1=CC=CC=C1)C(=O)OCC", + "cid": 51838, + "name": "Compound_51838", + "mw": 291.44 + }, + { + "smiles": "CCCC[NH+](CCCC)C(C1=CC=CC=C1)C(=O)O.[Cl-]", + "cid": 51839, + "name": "Compound_51839", + "mw": 299.84 + }, + { + "smiles": "CCCCN(CCCC)C(C1=CC=CC=C1)C(=O)O", + "cid": 51840, + "name": "Compound_51840", + "mw": 263.38 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)S(=O)CC(=O)O", + "cid": 51841, + "name": "Compound_51841", + "mw": 253.11 + }, + { + "smiles": "CC[NH+](CC)CCOC(C1=CC=CC=C1)C(=O)OCC.[Cl-]", + "cid": 51842, + "name": "Compound_51842", + "mw": 315.84 + }, + { + "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C(=O)OCC", + "cid": 51843, + "name": "Compound_51843", + "mw": 279.38 + }, + { + "smiles": "C1=C(C=C(C=C1I)I)C(C(=O)O)OC2=CC(=C(C(=C2)I)O)I.C(CO)NCCO", + "cid": 51845, + "name": "Compound_51845", + "mw": 852.97 + }, + { + "smiles": "C1=C(C=C(C=C1I)I)C(C(=O)O)OC2=CC(=C(C(=C2)I)O)I", + "cid": 51846, + "name": "Compound_51846", + "mw": 747.83 + }, + { + "smiles": "CC[NH+](CC)CCCCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 51847, + "name": "Compound_51847", + "mw": 389.97 + }, + { + "smiles": "CCN(CC)CCCCCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 51848, + "name": "Compound_51848", + "mw": 353.51 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=[NH2+])SCC(=O)O.[Cl-]", + "cid": 51849, + "name": "Compound_51849", + "mw": 245.73 + }, + { + "smiles": "C1=CC=C(C=C1)CC(=N)SCC(=O)O", + "cid": 51850, + "name": "Compound_51850", + "mw": 209.27 + }, + { + "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O.CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O.O", + "cid": 51851, + "name": "Compound_51851", + "mw": 702.81 + }, + { + "smiles": "CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=CC=C(C=C4)CC(=O)O", + "cid": 51852, + "name": "Compound_51852", + "mw": 342.4 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)NN", + "cid": 51853, + "name": "Compound_51853", + "mw": 275.27 + }, + { + "smiles": "C1=CC=C(C=C1)OCC(=O)OCC(=O)C2=CC=C(C=C2)Br", + "cid": 51854, + "name": "Compound_51854", + "mw": 349.18 + }, + { + "smiles": "CC1=[NH+]C=C(C(=C1O)CSC(=O)C)CSC(=O)C.[Br-]", + "cid": 51855, + "name": "Compound_51855", + "mw": 366.3 + }, + { + "smiles": "CC1=NC=C(C(=C1O)CSC(=O)C)CSC(=O)C", + "cid": 51856, + "name": "Compound_51856", + "mw": 285.39 + }, + { + "smiles": "CC(C)CCC(C)NC(=O)CC(=O)C", + "cid": 51857, + "name": "Compound_51857", + "mw": 199.29 + }, + { + "smiles": "CC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)CCl", + "cid": 51858, + "name": "Compound_51858", + "mw": 276.72 + }, + { + "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCC(CO)O", + "cid": 51859, + "name": "Compound_51859", + "mw": 260.29 + }, + { + "smiles": "CCOCC(=O)C1=CC=C(C2=CC=CC=C21)OCC(C)O", + "cid": 51860, + "name": "Compound_51860", + "mw": 288.34 + }, + { + "smiles": "CC(CCOC1=CC=C(C2=CC=CC=C21)C(=O)C)O", + "cid": 51861, + "name": "Compound_51861", + "mw": 258.32 + }, + { + "smiles": "CC(=O)C1=CC=C(C2=CC=CC=C21)OCC#CCO", + "cid": 51862, + "name": "Compound_51862", + "mw": 254.28 + }, + { + "smiles": "CC(COC1=CC=C(C2=CC=CC=C21)C(=O)CO)O", + "cid": 51863, + "name": "Compound_51863", + "mw": 260.29 + }, + { + "smiles": "CCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)COC", + "cid": 51864, + "name": "Compound_51864", + "mw": 286.33 + }, + { + "smiles": "CCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", + "cid": 51865, + "name": "Compound_51865", + "mw": 256.3 + }, + { + "smiles": "CC1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3", + "cid": 51867, + "name": "Compound_51867", + "mw": 390.44 + }, + { + "smiles": "CCCCCCCCCCCCSC(=O)NC=CNC(=O)SCCCCCCCCCCCC", + "cid": 51869, + "name": "Compound_51869", + "mw": 514.89 + }, + { + "smiles": "CC1=CC=CC=C1SC(=O)NC=CNC(=O)SC2=CC=CC=C2C", + "cid": 51871, + "name": "Compound_51871", + "mw": 358.49 + }, + { + "smiles": "C1=CC(=CC=C1COC(=O)NC=CNC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 51874, + "name": "Compound_51874", + "mw": 416.35 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)NC=CNC(=O)OC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 51877, + "name": "Compound_51877", + "mw": 504.97 + }, + { + "smiles": "C1=C(C=C(C(=C1I)OC(=O)NC=CNC(=O)OC2=C(C=C(C=C2I)I)I)I)I", + "cid": 51878, + "name": "Compound_51878", + "mw": 1053.67 + }, + { + "smiles": "C(=CNC(=O)OC(=O)C(Cl)(Cl)Cl)NC(=O)OC(=O)C(Cl)(Cl)Cl", + "cid": 51883, + "name": "Compound_51883", + "mw": 436.85 + }, + { + "smiles": "CCCCCCCCCCCCOC(=O)NC=CNC(=O)OCCCCCCCCCCCC", + "cid": 51884, + "name": "Compound_51884", + "mw": 482.75 + }, + { + "smiles": "C#CCOC(=O)NC=CNC(=O)OCC#C", + "cid": 51885, + "name": "Compound_51885", + "mw": 222.2 + }, + { + "smiles": "CC(C(=O)O)OC(=O)NC1=CC=CC=C1", + "cid": 51886, + "name": "Compound_51886", + "mw": 209.2 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]", + "cid": 51888, + "name": "Compound_51888", + "mw": 307.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=CC(=CC=C1)Cl", + "cid": 51889, + "name": "Compound_51889", + "mw": 270.76 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)ON=C(C(Cl)(Cl)Cl)N)Cl", + "cid": 51891, + "name": "Compound_51891", + "mw": 330.99 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", + "cid": 51892, + "name": "Compound_51892", + "mw": 358.91 + }, + { + "smiles": "CCCCN(CCCC)CC(COC(=O)NC1=CC=CC=C1)O", + "cid": 51893, + "name": "Compound_51893", + "mw": 322.45 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)NC(=O)OCCS)Cl", + "cid": 51894, + "name": "Compound_51894", + "mw": 266.15 + }, + { + "smiles": "CC(C)C[NH+](CC(C)C)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", + "cid": 51895, + "name": "Compound_51895", + "mw": 358.91 + }, + { + "smiles": "CC(C)CN(CC(C)C)CC(COC(=O)NC1=CC=CC=C1)O", + "cid": 51896, + "name": "Compound_51896", + "mw": 322.45 + }, + { + "smiles": "CC1=CC=CC=C1N(C)C(=O)OC(C)C", + "cid": 51897, + "name": "Compound_51897", + "mw": 207.27 + }, + { + "smiles": "CCC[NH+](CCC)CC(COC(=O)NC1=CC=CC=C1)O.[Cl-]", + "cid": 51898, + "name": "Compound_51898", + "mw": 330.86 + }, + { + "smiles": "CCCN(CCC)CC(COC(=O)NC1=CC=CC=C1)O", + "cid": 51899, + "name": "Compound_51899", + "mw": 294.39 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)OC(C)C", + "cid": 51903, + "name": "Compound_51903", + "mw": 223.27 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)ON=C(C(Cl)(Cl)Cl)N", + "cid": 51904, + "name": "Compound_51904", + "mw": 340.59 + }, + { + "smiles": "C=CCOC(=O)NC1=CC(=CC=C1)O", + "cid": 51905, + "name": "Compound_51905", + "mw": 193.2 + }, + { + "smiles": "CC(C)CCOC(=O)NC1=CC(=CC=C1)O", + "cid": 51906, + "name": "Compound_51906", + "mw": 223.27 + }, + { 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"Compound_51919", + "mw": 299.29 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N(C(=O)N(C2=O)C)C)N", + "cid": 51920, + "name": "Compound_51920", + "mw": 331.33 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)NC(=O)CCl)NC(=O)CCl", + "cid": 51921, + "name": "Compound_51921", + "mw": 318.16 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)NC(=O)CI)NC(=O)CI", + "cid": 51922, + "name": "Compound_51922", + "mw": 501.06 + }, + { + "smiles": "C1=CC(=C(C=C1Br)Br)NC(=O)CI", + "cid": 51923, + "name": "Compound_51923", + "mw": 418.85 + }, + { + "smiles": "CNCC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 51924, + "name": "Compound_51924", + "mw": 233.1 + }, + { + "smiles": "C1CC(NC1)CC(=O)NC2=C(C=CC=C2Cl)Cl", + "cid": 51925, + "name": "Compound_51925", + "mw": 273.16 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)NC(=O)CI)Cl)Cl", + "cid": 51927, + "name": "Compound_51927", + "mw": 364.4 + }, + { + "smiles": "CC(C)CCOC(=O)CC1=CC=C(C=C1)[NH3+].[Cl-]", + "cid": 51928, + "name": "Compound_51928", + "mw": 257.76 + }, + { + "smiles": "CC(C)CCOC(=O)CC1=CC=C(C=C1)N", + "cid": 51929, + "name": "Compound_51929", + "mw": 221.3 + }, + { + "smiles": "CCC(CC)OC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 51930, + "name": "Compound_51930", + "mw": 257.76 + }, + { + "smiles": "CCC(CC)OC(=O)C(C1=CC=CC=C1)N", + "cid": 51931, + "name": "Compound_51931", + "mw": 221.3 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)S(=O)(=O)CC(=O)O", + "cid": 51932, + "name": "Compound_51932", + "mw": 240.24 + }, + { + "smiles": "COC(=O)CSCCCl", + "cid": 51933, + "name": "Compound_51933", + "mw": 168.65 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC(=C2OCC(=O)O)Cl", + "cid": 51934, + "name": "Compound_51934", + "mw": 236.65 + }, + { + "smiles": "C[N+](C)(C)C1=CC=C(C=C1)[N+](=O)[O-].[I-]", + "cid": 51935, + "name": "Compound_51935", + "mw": 308.12 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl", + "cid": 51936, + "name": "Compound_51936", + "mw": 504.22 + }, + { + "smiles": "[B-](F)(F)(F)F.CCCCCCCCCCCCCCCCCC[N+](C)(C)C", + "cid": 51937, + "name": "Compound_51937", + "mw": 399.41 + }, + { + "smiles": "CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)CC1=CC=C(C=C1)Cl)CC2=CC=C(C=C2)Cl.[Cl-].[Cl-]", + "cid": 51938, + "name": "Compound_51938", + "mw": 636.54 + }, + { + "smiles": "C[N+](C)(C)CC=NO.[I-]", + "cid": 51940, + "name": "Compound_51940", + "mw": 244.08 + }, + { + "smiles": "C[N+](C)(C)C.C1=CC=C2C(=C1)N=C(S2)[S-]", + "cid": 51942, + "name": "Compound_51942", + "mw": 240.4 + }, + { + "smiles": "C#CC[N+](CC#C)(CC#C)CC#C.[Br-]", + "cid": 51943, + "name": "Compound_51943", + "mw": 250.14 + }, + { + "smiles": "CC[N+](CC)(CC)C1=CC=C(C=C1)C.[I-]", + "cid": 51945, + "name": "Compound_51945", + "mw": 319.23 + }, + { + "smiles": "C[N+](C)(C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Br-]", + "cid": 51947, + "name": "Compound_51947", + "mw": 377.28 + }, + { + "smiles": "C[N+](C)(C)CCC1OC(OC(O1)CC[N+](C)(C)C)CC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]", + "cid": 51949, + "name": "Compound_51949", + "mw": 454.91 + }, + { + "smiles": "CC1=CC=CC=C1OC2=CC(=C(C=C2)N)OC3=CC=CC=C3C", + "cid": 51951, + "name": "Compound_51951", + "mw": 305.38 + }, + { + "smiles": "CN(CSC1=CC=CC=C1)C2=CC=C(C=C2)CSC3=CC=CC=C3", + "cid": 51952, + "name": "Compound_51952", + "mw": 351.54 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)N=C(C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl)Cl", + "cid": 51953, + "name": "Compound_51953", + "mw": 418.35 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=NC3=CC=C(C=C3)[N+](=O)[O-])Cl)Cl", + "cid": 51954, + "name": "Compound_51954", + "mw": 385.25 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=NCCOC", + "cid": 51955, + "name": "Compound_51955", + "mw": 206.29 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)N=S=O", + "cid": 51956, + "name": "Compound_51956", + "mw": 242.51 + }, + { + "smiles": "COC1=CC(=C(C=C1)C=O)CCl", + "cid": 51957, + "name": "Compound_51957", + "mw": 184.62 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C=NN", + "cid": 51959, + "name": "Compound_51959", + "mw": 178.19 + }, + { + "smiles": "CC(=O)C1=C2C(=CC3=C1C(=C(C=C3)O)O)C=CC=C2O", + "cid": 51960, + "name": "Compound_51960", + "mw": 268.27 + }, + { + "smiles": "CC(COC1=CC=C(C2=CC=CC=C21)C(=O)COC)O", + "cid": 51963, + "name": "Compound_51963", + "mw": 274.32 + }, + { + "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Cu+2]", + "cid": 51964, + "name": "Compound_51964", + "mw": 397.74 + }, + { + "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Mn+2]", + "cid": 51965, + "name": "Compound_51965", + "mw": 389.13 + }, + { + "smiles": "C[Si]1(OCC(O1)CCl)C", + "cid": 51966, + "name": "Compound_51966", + "mw": 166.68 + }, + { + "smiles": "CCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC.[Cl-].[Cl-]", + "cid": 51967, + "name": "Compound_51967", + "mw": 313.27 + }, + { + "smiles": "C1=CC=C(C=C1)[N+](=CC2=C(C=C(C=C2)Cl)[N+](=O)[O-])[O-]", + "cid": 51969, + "name": "Compound_51969", + "mw": 276.68 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])NCSC2=CC=C(C=C2)Cl", + "cid": 51970, + "name": "Compound_51970", + "mw": 294.76 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 51971, + "name": "Compound_51971", + "mw": 284.36 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 51972, + "name": "Compound_51972", + "mw": 312.37 + }, + { + "smiles": "CCCCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", + "cid": 51973, + "name": "Compound_51973", + "mw": 284.36 + }, + { + "smiles": "CCCC(=O)COC1=CC=C(C2=CC=CC=C21)C(=O)C", + "cid": 51974, + "name": "Compound_51974", + "mw": 270.33 + }, + { + "smiles": "CCC(=O)CCOC1=CC=C(C2=CC=CC=C21)C(=O)C", + "cid": 51975, + "name": "Compound_51975", + "mw": 270.33 + }, + { + "smiles": "CC(=O)COC1=CC2=C(C=C1)C=C(C=C2)C(=O)C", + "cid": 51976, + "name": "Compound_51976", + "mw": 242.27 + }, + { + "smiles": "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)[NH3+].[Cl-]", + "cid": 51977, + "name": "Compound_51977", + "mw": 262.72 + }, + { + "smiles": "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)N", + "cid": 51978, + "name": "Compound_51978", + "mw": 226.25 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)[NH3+].[Cl-]", + "cid": 51979, + "name": "Compound_51979", + "mw": 274.75 + }, + { + "smiles": "COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)N", + "cid": 51980, + "name": "Compound_51980", + "mw": 238.29 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)[NH3+].[Cl-]", + "cid": 51981, + "name": "Compound_51981", + "mw": 258.75 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)N", + "cid": 51982, + "name": "Compound_51982", + "mw": 222.29 + }, + { + "smiles": "CN(CC(=O)C(C#N)C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 51983, + "name": "Compound_51983", + "mw": 264.33 + }, + { + "smiles": "CC(C)CC(C)(C)[NH2+]CC#N.[Cl-]", + "cid": 51984, + "name": "Compound_51984", + "mw": 190.72 + }, + { + "smiles": "CC(C)CC(C)(C)NCC#N", + "cid": 51985, + "name": "Compound_51985", + "mw": 154.26 + }, + { + "smiles": "CC(=NO)C1=CC=C(C=C1)OCC(CO)O", + "cid": 51986, + "name": "Compound_51986", + "mw": 225.24 + }, + { + "smiles": "CC1=CC=CC=C1NC(=O)CI", + "cid": 51987, + "name": "Compound_51987", + "mw": 275.09 + }, + { + "smiles": "C(#CC(=O)N)C(=O)N.C(#CC(=O)N)C(=O)N.O", + "cid": 51988, + "name": "Compound_51988", + "mw": 242.19 + }, + { + "smiles": "COC1=CC2=C(C=C1)N(C3=C(C2=NC4=CC(=C(C=C4)O)CN5CCCCC5)C=CC(=C3)Cl)O", + "cid": 51989, + "name": "Compound_51989", + "mw": 463.97 + }, + { + "smiles": "CCCN(CCC)CCCNC1=C2CCCCC2=NC3=C1C=CC=C3Cl", + "cid": 51990, + "name": "Compound_51990", + "mw": 373.97 + }, + { + "smiles": "COC1=CC=CC2=C1NC3=CC=CC=C3C2=O", + "cid": 51991, + "name": "Compound_51991", + "mw": 225.25 + }, + { + "smiles": "COC1=CC2=C(C=C1)N=C3CCCCC3C2=O", + "cid": 51992, + "name": "Compound_51992", + "mw": 229.28 + }, + { + "smiles": "CCCCS(=O)(=O)C=CC(=O)OCC", + "cid": 51993, + "name": "Compound_51993", + "mw": 220.29 + }, + { + "smiles": "CCOC(=O)C=CS(=O)(=O)CC", + "cid": 51994, + "name": "Compound_51994", + "mw": 192.24 + }, + { + "smiles": "C(=CI)C(=O)O", + "cid": 51996, + "name": "Compound_51996", + "mw": 197.96 + }, + { + "smiles": "CCOC(=O)C=CS(=O)C1=CC=CC=C1", + "cid": 51997, + "name": "Compound_51997", + "mw": 224.28 + }, + { + "smiles": "C1=CC(=CC=C1NC2=NC=NC3=C2NC=N3)F", + "cid": 51998, + "name": "Compound_51998", + "mw": 229.22 + }, + { + "smiles": "COC1=CC=CC=C1NC2=NC=NC3=C2NC=N3", + "cid": 52000, + "name": "Compound_52000", + "mw": 241.25 + }, + { + "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC#CCCl.[Cl-]", + "cid": 52001, + "name": "Compound_52001", + "mw": 392.5 + }, + { + "smiles": "C[N+](C)(C)C(C#N)C1=CC=C(C=C1)Cl.[I-]", + "cid": 52003, + "name": "Compound_52003", + "mw": 336.6 + }, + { + "smiles": "C[N+](C)(C)CCS(=O)(=O)C1=CC=C(C=C1)Cl.[Br-]", + "cid": 52005, + "name": "Compound_52005", + "mw": 342.69 + }, + { + "smiles": "C[N+](C)(C)CCCNC(=O)NC1=CC=C(C=C1)Cl.[I-]", + "cid": 52007, + "name": "Compound_52007", + "mw": 397.69 + }, + { + "smiles": "C[N+](C)(C)CC1CC1.[I-]", + "cid": 52009, + "name": "Compound_52009", + "mw": 241.12 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)Cl)Cl.[I-]", + "cid": 52011, + "name": "Compound_52011", + "mw": 417.12 + }, + { + "smiles": "C[N+](C)(C)CCOC(=O)C(=C=[N-])C#N", + "cid": 52013, + "name": "Compound_52013", + "mw": 195.22 + }, + { + "smiles": "CCCC(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[I-]", + "cid": 52015, + "name": "Compound_52015", + "mw": 419.35 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[N+](C)(CC)CC.[I-]", + "cid": 52019, + "name": "Compound_52019", + "mw": 419.35 + }, + { + "smiles": "CC[N+](C)(CC)C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=CC=CC=C3.[Cl-]", + "cid": 52021, + "name": "Compound_52021", + "mw": 410.0 + }, + { + "smiles": "CC[N+](C)(CC)CCN1C(=O)C2=CC=CC=C2C(=N1)C.[I-]", + "cid": 52023, + "name": "Compound_52023", + "mw": 401.29 + }, + { + "smiles": "CC[N+](C)(CC)C1=CC=CC(=C1)C.[I-]", + "cid": 52025, + "name": "Compound_52025", + "mw": 305.2 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(=O)C(=CO1)O.[I-]", + "cid": 52027, + "name": "Compound_52027", + "mw": 549.58 + }, + { + "smiles": "C[N+](C)(C)CCCN1C(=O)COC1=O.[I-]", + "cid": 52029, + "name": "Compound_52029", + "mw": 328.15 + }, + { + "smiles": "CC1(COC(OC1)(C2=CC=CC=C2)C3=CC=CC=C3)C[N+](C)(C)C.[Br-]", + "cid": 52031, + "name": "Compound_52031", + "mw": 406.36 + }, + { + "smiles": "CCCCCCCCCCCCC1=CC=C(C=C1)C[N+](C)(C)C.F[P-](F)(F)(F)(F)F", + "cid": 52033, + "name": "Compound_52033", + "mw": 463.53 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C(=O)C[N+](C)(CC)CC.[I-]", + "cid": 52035, + "name": "Compound_52035", + "mw": 376.28 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NCC1=CC=CO1.[I-]", + "cid": 52037, + "name": "Compound_52037", + "mw": 352.22 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CO1.[Br-]", + "cid": 52039, + "name": "Compound_52039", + "mw": 220.11 + }, + { + "smiles": "CC[N+](CC)(CC)CCCC#CC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 52040, + "name": "Compound_52040", + "mw": 536.32 + }, + { + "smiles": "C[N+](C)(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2.[I-]", + "cid": 52042, + "name": "Compound_52042", + "mw": 411.28 + }, + { + "smiles": "CC(C(=O)NCCC[N+](C)(C)C)O.[I-]", + "cid": 52044, + "name": "Compound_52044", + "mw": 316.18 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C(=C(C=C3)NC(=O)C(F)(F)F)Cl", + "cid": 52046, + "name": "Compound_52046", + "mw": 311.69 + }, + { + "smiles": "CC(=O)NC1=C(C=C2C3=CC=CC=C3C4=CC=CC1=C42)Cl", + "cid": 52047, + "name": "Compound_52047", + "mw": 293.75 + }, + { + "smiles": "C1=CC=NC(=C1)CCNC(=O)CCl", + "cid": 52048, + "name": "Compound_52048", + "mw": 198.65 + }, + { + "smiles": "CC(=O)NC1=CC(=CC2=C1C3=C(C2)C=C(C=C3)Cl)Cl", + "cid": 52049, + "name": "Compound_52049", + "mw": 292.16 + }, + { + "smiles": "CN(C)C(=O)CI", + "cid": 52050, + "name": "Compound_52050", + "mw": 213.02 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)N(C)C", + "cid": 52051, + "name": "Compound_52051", + "mw": 288.31 + }, + { + "smiles": "CCCN(CCC)C(=O)CI", + "cid": 52052, + "name": "Compound_52052", + "mw": 269.13 + }, + { + "smiles": "CC(=O)N(C1=CC=CC=N1)C2=CC=CC=N2", + "cid": 52053, + "name": "Compound_52053", + "mw": 213.24 + }, + { + "smiles": "C1=CC=NC(=C1)CCNC(=O)CI.O", + "cid": 52054, + "name": "Compound_52054", + "mw": 308.12 + }, + { + "smiles": "C1=CC=NC(=C1)CCNC(=O)CI", + "cid": 52055, + "name": "Compound_52055", + "mw": 290.1 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)C(C)SCC(C)C", + "cid": 52059, + "name": "Compound_52059", + "mw": 286.4 + }, + { + "smiles": "CN(C)C1=CC(=C(C=C1)C=NO)Cl", + "cid": 52061, + "name": "Compound_52061", + "mw": 198.65 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)NN=CC3=C(C=C(C=C3)Cl)Cl", + "cid": 52062, + "name": "Compound_52062", + "mw": 322.22 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=NNC2=CC=C(C=C2)C(=C(C#N)C#N)C#N)OC", + "cid": 52065, + "name": "Compound_52065", + "mw": 357.37 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=NO)I)O", + "cid": 52066, + "name": "Compound_52066", + "mw": 293.06 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=NNC(=O)N)I)O", + "cid": 52067, + "name": "Compound_52067", + "mw": 335.1 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)C=O)Cl", + "cid": 52068, + "name": "Compound_52068", + "mw": 225.46 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)O)Cl)C=NO)Cl", + "cid": 52069, + "name": "Compound_52069", + "mw": 240.47 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NN=CC3=CC=C(C=C3)OC", + "cid": 52070, + "name": "Compound_52070", + "mw": 328.33 + }, + { + "smiles": "CCC1=CC(=C(C=C1NC(=O)C)C(=O)N)OCC=C", + "cid": 52077, + "name": "Compound_52077", + "mw": 262.31 + }, + { + "smiles": "CCCCNC(=O)C1=C(C=CC(=C1)NC(=O)C)CC#C", + "cid": 52078, + "name": "Compound_52078", + "mw": 272.35 + }, + { + "smiles": "CCCNC(=O)C1=C(C=CC(=C1)NC(=O)C)CC#C", + "cid": 52079, + "name": "Compound_52079", + "mw": 258.32 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2CCCCC2", + "cid": 52080, + "name": "Compound_52080", + "mw": 333.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2C=CC=C2", + "cid": 52081, + "name": "Compound_52081", + "mw": 315.37 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)NCC=C)OC", + "cid": 52082, + "name": "Compound_52082", + "mw": 221.26 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)C2=CC=CC=C2", + "cid": 52083, + "name": "Compound_52083", + "mw": 327.38 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCN(CC)CC", + "cid": 52084, + "name": "Compound_52084", + "mw": 292.42 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1C(=O)NCCN2CCCC2)C", + "cid": 52085, + "name": "Compound_52085", + "mw": 304.43 + }, + { + "smiles": "CCCCOC1=CC=CC(=C1)C(=O)NCCN2CCCC2", + "cid": 52086, + "name": "Compound_52086", + "mw": 290.41 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(=O)NCCN2CCCC2", + "cid": 52087, + "name": "Compound_52087", + "mw": 290.41 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN2CCCC2", + "cid": 52088, + "name": "Compound_52088", + "mw": 304.43 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)CC=C", + "cid": 52089, + "name": "Compound_52089", + "mw": 291.35 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)NC(C(Cl)(Cl)Cl)O)Cl)Cl", + "cid": 52090, + "name": "Compound_52090", + "mw": 337.42 + }, + { + "smiles": "C[NH+](C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[Cl-]", + "cid": 52091, + "name": "Compound_52091", + "mw": 318.8 + }, + { + "smiles": "CN(C)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 52092, + "name": "Compound_52092", + "mw": 282.34 + }, + { + "smiles": "CC1=CC(=C(C=C1)C(=O)NCCN2CCCC2)C", + "cid": 52093, + "name": "Compound_52093", + "mw": 246.35 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCN2CCCC2", + "cid": 52094, + "name": "Compound_52094", + "mw": 262.35 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NCCN2CCCC2", + "cid": 52095, + "name": "Compound_52095", + "mw": 248.33 + }, + { + "smiles": "CC1=C(C=NC=C1)CNC(=O)C2=CC=CC=C2", + "cid": 52096, + "name": "Compound_52096", + "mw": 226.28 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", + "cid": 52097, + "name": "Compound_52097", + "mw": 276.38 + }, + { + "smiles": "CC(C)C[C@@H](C(=O)O)NC(=N[C@@H](CC(C)C)C(=O)O)C1=CC=CC=C1", + "cid": 52098, + "name": "Compound_52098", + "mw": 348.44 + }, + { + "smiles": "CCN(CC)C(=O)[C@H]1CCC2C1(CCC3C2CC[C@@H]4C3(CCC(=O)N4C)C)C", + "cid": 52099, + "name": "Compound_52099", + "mw": 388.6 + }, + { + "smiles": "CC[NH+](CC)CCCC(C1=CC=C(C=C1)OC)[NH2+]C2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)OC.[Cl-].[Cl-]", + "cid": 52100, + "name": "Compound_52100", + "mw": 564.99 + }, + { + "smiles": "CCN(CC)CCCC(C1=CC=C(C=C1)OC)NC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)OC", + "cid": 52101, + "name": "Compound_52101", + "mw": 492.06 + }, + { + "smiles": "CC[N+](C)(C1CCCCC1)C2CCCCC2.[I-]", + "cid": 52102, + "name": "Compound_52102", + "mw": 351.32 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)CCCCC(=O)NC2=CC(=CC=C2)Cl", + "cid": 52104, + "name": "Compound_52104", + "mw": 365.26 + }, + { + "smiles": "CC(C)[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC1=CC=CC=C1", + "cid": 52105, + "name": "Compound_52105", + "mw": 437.13 + }, + { + "smiles": "CC(C)C(C(=O)OCC#C)NC(=O)OCC1=CC=CC=C1", + "cid": 52106, + "name": "Compound_52106", + "mw": 289.33 + }, + { + "smiles": "C=COC(=O)C[C@@H](C(=O)OC=C)NC(=O)OCC1=CC=CC=C1", + "cid": 52107, + "name": "Compound_52107", + "mw": 319.31 + }, + { + "smiles": "CC(C1=NC2=C(N1)C=C(C=C2)N(CCCl)CCCl)(C(=O)O)N", + "cid": 52108, + "name": "Compound_52108", + "mw": 345.23 + }, + { + "smiles": "CC(C1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N", + "cid": 52109, + "name": "Compound_52109", + "mw": 359.26 + }, + { + "smiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C=CC2=CC=CC=C2", + "cid": 52111, + "name": "Compound_52111", + "mw": 295.34 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O.C=CCN", + "cid": 52112, + "name": "Compound_52112", + "mw": 383.19 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", + "cid": 52113, + "name": "Compound_52113", + "mw": 326.09 + }, + { + "smiles": "C[N+](C)(CC=C)C1=CC=CC=C1.[I-]", + "cid": 52114, + "name": "Compound_52114", + "mw": 289.16 + }, + { + "smiles": "CCCC[N+](CC)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CCCC.[Br-].[Br-]", + "cid": 52116, + "name": "Compound_52116", + "mw": 638.57 + }, + { + "smiles": "CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC.[Cl-].[Cl-]", + "cid": 52118, + "name": "Compound_52118", + "mw": 677.76 + }, + { + "smiles": "CC[N+](C)(C)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](C)(C)CC.[Br-].[Br-]", + "cid": 52120, + "name": "Compound_52120", + "mw": 526.36 + }, + { + "smiles": "C[N+](CCN1CCOCC1)(C2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[I-]", + "cid": 52122, + "name": "Compound_52122", + "mw": 543.45 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.CC(=O)[O-]", + "cid": 52126, + "name": "Compound_52126", + "mw": 251.37 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C(C#N)C(=O)[O-]", + "cid": 52127, + "name": "Compound_52127", + "mw": 276.38 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)C(=O)[O-]", + "cid": 52128, + "name": "Compound_52128", + "mw": 382.33 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", + "cid": 52129, + "name": "Compound_52129", + "mw": 412.36 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]", + "cid": 52130, + "name": "Compound_52130", + "mw": 457.66 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)[O-]", + "cid": 52131, + "name": "Compound_52131", + "mw": 388.77 + }, + { + "smiles": "CC[N+](CC)(CC)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 52132, + "name": "Compound_52132", + "mw": 446.8 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C[N+](C)(C)CC1=CC=CC=C1.C(=O)([O-])[O-]", + "cid": 52133, + "name": "Compound_52133", + "mw": 360.5 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]", + "cid": 52134, + "name": "Compound_52134", + "mw": 370.28 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]", + "cid": 52135, + "name": "Compound_52135", + "mw": 404.72 + }, + { + "smiles": "C[N+](C)(C)CC1=CC=CC=C1Br.[Br-]", + "cid": 52136, + "name": "Compound_52136", + "mw": 309.04 + }, + { + "smiles": "CCCCCCCCCC[N+](C)(C)CCBr.[Br-]", + "cid": 52138, + "name": "Compound_52138", + "mw": 373.22 + }, + { + "smiles": "CCCCN=C=NCCC[N+](C)(C)C.[I-]", + "cid": 52140, + "name": "Compound_52140", + "mw": 325.24 + }, + { + "smiles": "CC[N+](CC)(CC)CC#CC[N+](CC)(CC)CC.[Cl-].[Cl-]", + "cid": 52142, + "name": "Compound_52142", + "mw": 325.37 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC=CC=C1.[I-]", + "cid": 52144, + "name": "Compound_52144", + "mw": 348.23 + }, + { + "smiles": "CC[N+](C)(CC)CCC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", + "cid": 52146, + "name": "Compound_52146", + "mw": 436.29 + }, + { + "smiles": "CCOC(=O)C1=C(C=C(C=C1)NC(=O)CC[N+](C)(C)C)O.[I-]", + "cid": 52148, + "name": "Compound_52148", + "mw": 422.26 + }, + { + "smiles": "C[N+](C)(C)CCC(=O)NC1=CC(=C(C=C1)C(=O)OC)O.[I-]", + "cid": 52150, + "name": "Compound_52150", + "mw": 408.24 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1=C(C=C(C=C1)NC(=O)C[N+](C)(CC)CC)O.[I-].[I-]", + "cid": 52152, + "name": "Compound_52152", + "mw": 649.35 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C(=O)OCC)O.[I-]", + "cid": 52154, + "name": "Compound_52154", + "mw": 436.29 + }, + { + "smiles": "CC(C)CC1(CNC1=O)C2=CC=CC=C2", + "cid": 52156, + "name": "Compound_52156", + "mw": 203.29 + }, + { + "smiles": "CCCC1(CNC1=O)C2=CC=CC=C2", + "cid": 52157, + "name": "Compound_52157", + "mw": 189.26 + }, + { + "smiles": "CC1CN1C(=O)NC2=CC=C(C=C2)Cl", + "cid": 52158, + "name": "Compound_52158", + "mw": 210.66 + }, + { + "smiles": "CC1CN1C(=O)NC", + "cid": 52159, + "name": "Compound_52159", + "mw": 114.15 + }, + { + "smiles": "CC1C(N1)C.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]", + "cid": 52160, + "name": "Compound_52160", + "mw": 238.24 + }, + { + "smiles": "CC1C(N1)C", + "cid": 52161, + "name": "Compound_52161", + "mw": 71.12 + }, + { + "smiles": "C[N+]1(CC2CCC(C1)CC2)CCC3=CC=CO3.[I-]", + "cid": 52163, + "name": "Compound_52163", + "mw": 361.27 + }, + { + "smiles": "C[N+]12CCCC(C1)CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CS4)O.[Br-]", + "cid": 52165, + "name": "Compound_52165", + "mw": 452.41 + }, + { + "smiles": "CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2", + "cid": 52167, + "name": "Compound_52167", + "mw": 262.3 + }, + { + "smiles": "CC(C)C1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C", + "cid": 52168, + "name": "Compound_52168", + "mw": 300.36 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52169, + "name": "Compound_52169", + "mw": 334.38 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CCC(C)C", + "cid": 52172, + "name": "Compound_52172", + "mw": 316.4 + }, + { + "smiles": "CC(=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C", + "cid": 52173, + "name": "Compound_52173", + "mw": 348.4 + }, + { + "smiles": "CCCCCCCCCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52174, + "name": "Compound_52174", + "mw": 448.61 + }, + { + "smiles": "CCCCCCCCCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52175, + "name": "Compound_52175", + "mw": 464.68 + }, + { + "smiles": "CCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52176, + "name": "Compound_52176", + "mw": 366.49 + }, + { + "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)C(C)C", + "cid": 52182, + "name": "Compound_52182", + "mw": 244.32 + }, + { + "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)C", + "cid": 52184, + "name": "Compound_52184", + "mw": 216.26 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CSCC", + "cid": 52186, + "name": "Compound_52186", + "mw": 244.32 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)C(C)C=C", + "cid": 52191, + "name": "Compound_52191", + "mw": 238.29 + }, + { + "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CC(=C)C", + "cid": 52193, + "name": "Compound_52193", + "mw": 238.29 + }, + { + "smiles": "CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N.Cl", + "cid": 52194, + "name": "Compound_52194", + "mw": 344.89 + }, + { + "smiles": "CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N", + "cid": 52195, + "name": "Compound_52195", + "mw": 308.43 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSCC", + "cid": 52198, + "name": "Compound_52198", + "mw": 230.29 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CSC(C)C", + "cid": 52200, + "name": "Compound_52200", + "mw": 244.32 + }, + { + "smiles": "CCSCC1(C(=O)NC(=O)NC1=O)CC(C)C", + "cid": 52202, + "name": "Compound_52202", + "mw": 258.34 + }, + { + "smiles": "CCN1C2=CC=CC=C2[N+](=C1N)CC=C.[Br-]", + "cid": 52203, + "name": "Compound_52203", + "mw": 282.18 + }, + { + "smiles": "CC[N+]1=C(NC2=C1C=CC(=C2)[NH3+])C.[Cl-].[Cl-]", + "cid": 52205, + "name": "Compound_52205", + "mw": 248.16 + }, + { + "smiles": "CCN1C2=CC=CC=C2[N+](=C1N)CC#C.[Br-]", + "cid": 52207, + "name": "Compound_52207", + "mw": 280.17 + }, + { + "smiles": "C1=CC=C2C(=C1)NC(=N2)SCC#CCSC3=NC4=CC=CC=C4N3", + "cid": 52209, + "name": "Compound_52209", + "mw": 350.47 + }, + { + "smiles": "CC1=CC2=C(C=C1C)N=C(N2)CS", + "cid": 52210, + "name": "Compound_52210", + "mw": 192.29 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", + "cid": 52211, + "name": "Compound_52211", + "mw": 334.29 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=NCCN2CCCC2)N", + "cid": 52212, + "name": "Compound_52212", + "mw": 261.37 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=[NH+]CC[NH+]2CCCC2)N.[Cl-].[Cl-]", + "cid": 52213, + "name": "Compound_52213", + "mw": 320.26 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=NCCN2CCCC2)N", + "cid": 52214, + "name": "Compound_52214", + "mw": 247.34 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl", + "cid": 52215, + "name": "Compound_52215", + "mw": 342.23 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)NC2=C(C=CC(=C2)Cl)Cl)Cl)Cl", + "cid": 52216, + "name": "Compound_52216", + "mw": 335.02 + }, + { + "smiles": "C1CC2=C(C=C1)C=C3C=CC4=CC5=CC=CC=C5C6=C4C3=C2C=C6", + "cid": 52217, + "name": "Compound_52217", + "mw": 304.39 + }, + { + "smiles": "C1CC2=C(C=C1)C=C3C=CC4=C5C3=C2C=CC5=CC6=CC=CC=C46", + "cid": 52218, + "name": "Compound_52218", + "mw": 304.39 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=C(C=C[C@H]([C@@H]6O)O)C(=C54)C=C3", + "cid": 52219, + "name": "Compound_52219", + "mw": 336.39 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=C5C=C[C@H]([C@@H]6O)O)C=C3", + "cid": 52220, + "name": "Compound_52220", + "mw": 336.39 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 52221, + "name": "Compound_52221", + "mw": 298.81 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CN2CCCCC2", + "cid": 52222, + "name": "Compound_52222", + "mw": 262.35 + }, + { + "smiles": "COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)CCO2", + "cid": 52224, + "name": "Compound_52224", + "mw": 250.25 + }, + { + "smiles": "CC1=C(OC2=C(C=CC(=C12)C(=O)CCC(=O)O)OC)C", + "cid": 52226, + "name": "Compound_52226", + "mw": 276.29 + }, + { + "smiles": "CC1=C(OC2=C1C=CC(=C2OC)C(=O)CCC(=O)O)C", + "cid": 52228, + "name": "Compound_52228", 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"CC(C1CCCCC1)NC(C)(C)COC(=O)C2=CC=C(C=C2)N", + "cid": 52243, + "name": "Compound_52243", + "mw": 318.46 + }, + { + "smiles": "CC[NH+](CC)CCOCCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52244, + "name": "Compound_52244", + "mw": 448.99 + }, + { + "smiles": "CCN(CC)CCOCCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N", + "cid": 52245, + "name": "Compound_52245", + "mw": 412.53 + }, + { + "smiles": "CC[NH+](CC)CCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52246, + "name": "Compound_52246", + "mw": 404.94 + }, + { + "smiles": "CCN(CC)CCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N", + "cid": 52247, + "name": "Compound_52247", + "mw": 368.47 + }, + { + "smiles": "CC[NH+](CC)CCOCCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52248, + "name": "Compound_52248", + "mw": 360.88 + }, + { + "smiles": "CCN(CC)CCOCCOCCOC(=O)C1=CC=C(C=C1)N", + "cid": 52249, + "name": "Compound_52249", + "mw": 324.42 + }, + { + "smiles": "CC[NH+](CC)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52250, + "name": "Compound_52250", + "mw": 316.83 + }, + { 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340.68 + }, + { + "smiles": "CCN(CC)C(C)COC(=O)C1=C(C=C(C=C1)Cl)Cl", + "cid": 52259, + "name": "Compound_52259", + "mw": 304.22 + }, + { + "smiles": "CC[NH+](CC)CCCCCOC(=O)C1=CC=CC=C1.[Cl-]", + "cid": 52260, + "name": "Compound_52260", + "mw": 299.84 + }, + { + "smiles": "CCN(CC)CCCCCOC(=O)C1=CC=CC=C1", + "cid": 52261, + "name": "Compound_52261", + "mw": 263.38 + }, + { + "smiles": "CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]", + "cid": 52262, + "name": "Compound_52262", + "mw": 552.6 + }, + { + "smiles": "CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC", + "cid": 52263, + "name": "Compound_52263", + "mw": 456.5 + }, + { + "smiles": "CC[NH+](CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2OCC.[Cl-]", + "cid": 52264, + "name": "Compound_52264", + "mw": 377.91 + }, + { + "smiles": "CCN(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2OCC", + "cid": 52265, + "name": "Compound_52265", + "mw": 341.45 + }, + { + "smiles": "CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)[O-].CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)[O-].[Cu+2]", + "cid": 52266, + "name": "Compound_52266", + "mw": 520.04 + }, + { + "smiles": "CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)O", + "cid": 52267, + "name": "Compound_52267", + "mw": 229.26 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NCC2=C(C(=[NH+]C=C2CO)C)O.[Cl-].[Cl-]", + "cid": 52268, + "name": "Compound_52268", + "mw": 460.4 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=C(C=C1)NCC2=C(C(=NC=C2CO)C)O", + "cid": 52269, + "name": "Compound_52269", + "mw": 387.48 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=CC=C2OC", + "cid": 52270, + "name": "Compound_52270", + "mw": 283.33 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 52271, + "name": "Compound_52271", + "mw": 298.3 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C(=O)O", + "cid": 52272, + "name": "Compound_52272", + "mw": 256.26 + }, + { + "smiles": "CC1=CC(=C(C=C1[N+](=O)[O-])C)C#N", + "cid": 52273, + "name": "Compound_52273", + "mw": 176.17 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(C=C1)NC3=CC4=CC=CC=C4C=C3N2", + "cid": 52274, + "name": "Compound_52274", + "mw": 304.35 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C=O", + "cid": 52275, + "name": "Compound_52275", + "mw": 274.23 + }, + { + "smiles": "C1COCC[NH+]1CCOC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O.[Cl-]", + "cid": 52276, + "name": "Compound_52276", + "mw": 384.77 + }, + { + "smiles": "C1COCCN1CCOC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O", + "cid": 52277, + "name": "Compound_52277", + "mw": 348.31 + }, + { + "smiles": "CS(=O)(=O)N(C1=NC2=CC=CC=C2S1)S(=O)(=O)C", + "cid": 52278, + "name": "Compound_52278", + "mw": 306.39 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)SCC#CCCl", + "cid": 52279, + "name": "Compound_52279", + "mw": 253.78 + }, + { + "smiles": "CCCCCSC1=NC2=CC=CC=C2S1", + "cid": 52280, + "name": "Compound_52280", + "mw": 237.39 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)[S-].[Na+]", + "cid": 52281, + "name": "Compound_52281", + "mw": 234.24 + }, + { + "smiles": "C1=CC=C2C(=C1)[NH+](C(=S)S2)CNC3=CC=C(C=C3)O.[Cl-]", + "cid": 52282, + "name": "Compound_52282", + "mw": 324.86 + }, + { + "smiles": "C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC=C(C=C3)O", + "cid": 52283, + "name": "Compound_52283", + "mw": 288.4 + }, + { + "smiles": "C1CCC(C(C1)C2=NC3=CC=CC=C3O2)C4=NC5=CC=CC=C5O4", + "cid": 52284, + "name": "Compound_52284", + "mw": 318.38 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=NC4=CC=CC=C4O3", + "cid": 52285, + "name": "Compound_52285", + "mw": 285.35 + }, + { + "smiles": "CCC(CC)C1=NC2=CC=CC=C2O1", + "cid": 52286, + "name": "Compound_52286", + "mw": 189.26 + }, + { + "smiles": "CC[N+]1=C(OC2=CC=CC=C21)C=CN(C3=CC=CC=C3)C(=O)C.[I-]", + "cid": 52288, + "name": "Compound_52288", + "mw": 434.28 + }, + { + "smiles": "C1=CC=C(C=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3S2", + "cid": 52290, + "name": "Compound_52290", + "mw": 327.43 + }, + { + "smiles": "C(C(CCl)Br)O", + "cid": 52291, + "name": "Compound_52291", + "mw": 173.44 + }, + { + "smiles": "CCCCCC(C)[NH2+]C(C)(C)COC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52292, + "name": "Compound_52292", + "mw": 342.91 + }, + { + "smiles": "CCCCCC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N", + "cid": 52293, + "name": "Compound_52293", + "mw": 306.45 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)OCCN(CC)CC", + "cid": 52294, + "name": "Compound_52294", + "mw": 293.41 + }, + { + "smiles": "C1COCCN1C(=O)C2=CC=CC=C2C(=O)O", + "cid": 52295, + "name": "Compound_52295", + "mw": 235.24 + }, + { + "smiles": "CC[NH+](CC)CCCCCCNC1=C2C(=CC(=C1)OC)SC=N2.C(=O)(C(=O)[O-])O", + "cid": 52296, + "name": "Compound_52296", + "mw": 425.55 + }, + { + "smiles": "CCN(CC)CCCCCCNC1=C2C(=CC(=C1)OC)SC=N2", + "cid": 52297, + "name": "Compound_52297", + "mw": 335.52 + }, + { + "smiles": "CCS(=O)(=O)C=CS(=O)(=O)CC", + "cid": 52298, + "name": "Compound_52298", + "mw": 212.29 + }, + { + "smiles": "CCN(C)CCN(CC1=CC(=CC=C1)Br)C2=CC=CC=N2", + "cid": 52300, + "name": "Compound_52300", + "mw": 348.29 + }, + { + "smiles": "CNCCN(C)C1C2=CC=CC=C2C=CC3=CC=CC=C13", + "cid": 52301, + "name": "Compound_52301", + "mw": 278.4 + }, + { + "smiles": "CCSC[NH+](C)CC[NH+](C)CSCC.[Cl-].[Cl-]", + "cid": 52302, + "name": "Compound_52302", + "mw": 309.37 + }, + { + "smiles": "CCSCN(C)CCN(C)CSCC", + "cid": 52303, + "name": "Compound_52303", + "mw": 236.45 + }, + { + "smiles": "CCCCOC=COCCCC", + "cid": 52304, + "name": "Compound_52304", + "mw": 172.27 + }, + { + "smiles": "C[NH2+]C1=CC2=C(C=C1)C3=CC=CC=C3C2.[Cl-]", + "cid": 52305, + "name": "Compound_52305", + "mw": 231.73 + }, + { + "smiles": "C1C2=C(C(=C(C=C2C3=CC(=C(C(=C31)Br)N)Br)Br)N)Br", + "cid": 52306, + "name": "Compound_52306", + "mw": 511.84 + }, + { + "smiles": "C1C2=CC=CC=C2C3=CC=CC(=C31)CO", + "cid": 52307, + "name": "Compound_52307", + "mw": 196.25 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC(=C(C(=C31)Br)O)Br", + "cid": 52308, + "name": "Compound_52308", + "mw": 385.01 + }, + { + "smiles": "C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC(=C(C(=C31)Br)NC=O)Br", + "cid": 52309, + "name": "Compound_52309", + "mw": 412.04 + }, + { + "smiles": "C1=CC=C(C=C1)C(CO[NH3+])O.[Cl-]", + "cid": 52310, + "name": "Compound_52310", + "mw": 189.64 + }, + { + "smiles": "C1=CC=C(C=C1)C(CON)O", + "cid": 52311, + "name": "Compound_52311", + "mw": 153.18 + }, + { + "smiles": "CCN(CC1=CC=CC=C1)CC(C2=CC=C(C=C2)Cl)O", + "cid": 52312, + "name": "Compound_52312", + "mw": 289.81 + }, + { + "smiles": "CC1=CC=C(C=C1)C(C)(C2(CC2)C)O", + "cid": 52313, + "name": "Compound_52313", + "mw": 190.29 + }, + { + "smiles": "CC1(CC1)C(C)(C2=CC=C(C=C2)F)O", + "cid": 52314, + "name": "Compound_52314", + "mw": 194.25 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])C[NH+](CC=C)CC=C.[Cl-]", + "cid": 52315, + "name": "Compound_52315", + "mw": 298.77 + }, + { + "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])CN(CC=C)CC=C", + "cid": 52316, + "name": "Compound_52316", + "mw": 262.31 + }, + { + "smiles": "CCOCCNCC1=C(C=C(C=C1)Cl)Cl", + "cid": 52317, + "name": "Compound_52317", + "mw": 248.15 + }, + { + "smiles": "CCOCCNCC1=CC(=C(C=C1)Cl)Cl", + "cid": 52318, + "name": "Compound_52318", + "mw": 248.15 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C[NH3+].[Cl-]", + "cid": 52319, + "name": "Compound_52319", + "mw": 212.51 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)C)[NH+](CC)CC.[Cl-]", + "cid": 52320, + "name": "Compound_52320", + "mw": 241.81 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)C)N(CC)CC", + "cid": 52321, + "name": "Compound_52321", + "mw": 205.34 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])CN)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 52322, + "name": "Compound_52322", + "mw": 242.15 + }, + { + "smiles": "CCSCCN=CC1=CC=C(C=C1)Cl", + "cid": 52323, + "name": "Compound_52323", + "mw": 227.76 + }, + { + "smiles": "CC1CC2C3C(C1C=C2C(C)C)C(=O)OC3=O", + "cid": 52324, + "name": "Compound_52324", + "mw": 234.29 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N=C(N)N=C(N)N", + "cid": 52326, + "name": "Compound_52326", + "mw": 281.32 + }, + { + "smiles": "B(C1=CC(=CC=C1)N=C(N)N=C(N)N)(O)O", + "cid": 52328, + "name": "Compound_52328", + "mw": 221.03 + }, + { + "smiles": "COC1=CC=C(C=C1)[NH+]=C(N)[NH+]=C(N)N.[I-].[I-]", + "cid": 52329, + "name": "Compound_52329", + "mw": 463.06 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C2=CC(=C(C=C2)N)C)C", + "cid": 52330, + "name": "Compound_52330", + "mw": 225.33 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)C2=CC(=C(C=C2)N)C", + "cid": 52331, + "name": "Compound_52331", + "mw": 211.31 + }, + { + "smiles": "CC(C)[NH+](CCOC(=O)C1=CC(=CC(=C1O)C2=CC=CC=C2)Cl)C(C)C.[Cl-]", + "cid": 52332, + "name": "Compound_52332", + "mw": 412.36 + }, + { + "smiles": "CC(C)N(CCOC(=O)C1=CC(=CC(=C1O)C2=CC=CC=C2)Cl)C(C)C", + "cid": 52333, + "name": "Compound_52333", + "mw": 375.9 + }, + { + "smiles": "CC1CCCC[NH+]1CCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3.[Cl-]", + "cid": 52334, + "name": "Compound_52334", + "mw": 373.92 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=C(C=C2)[NH3+])O.OS(=O)(=O)[O-]", + "cid": 52335, + "name": "Compound_52335", + "mw": 283.31 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)N(C(=S)N(CC)CC)C(=S)N(CC)CC", + "cid": 52336, + "name": "Compound_52336", + "mw": 394.65 + }, + { + "smiles": "CCCCCCCC(C)C1=CC2=C(C3=C(CCC(C3)C)C(O2)(C)C)C(=C1)OC(=O)CCCN(CC)CC", + "cid": 52339, + "name": "Compound_52339", + "mw": 511.79 + }, + { + "smiles": "C[NH+](C)CC1=CC=CC=C1.F[As-](F)(F)(F)(F)F", + "cid": 52340, + "name": "Compound_52340", + "mw": 325.13 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", + "cid": 52341, + "name": "Compound_52341", + "mw": 313.87 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", + "cid": 52342, + "name": "Compound_52342", + "mw": 277.41 + }, + { + "smiles": "COC(=O)CCCC1=CC=C(C=C1)NC(=O)C(F)(F)F", + "cid": 52343, + "name": "Compound_52343", + "mw": 289.25 + }, + { + "smiles": "C1=CC=C(C=C1)NCCCC#N", + "cid": 52344, + "name": "Compound_52344", + "mw": 160.22 + }, + { + "smiles": "CC(=O)C(CC1=CC=CC=C1)(C#N)C2=CC=CC=C2", + "cid": 52345, + "name": "Compound_52345", + "mw": 249.31 + }, + { + "smiles": "CCC(C#N)C(=O)N", + "cid": 52346, + "name": "Compound_52346", + "mw": 112.13 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCC#N.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 52347, + "name": "Compound_52347", + "mw": 425.44 + }, + { + "smiles": "CCCCN(CCCC)CCCC#N", + "cid": 52348, + "name": "Compound_52348", + "mw": 196.34 + }, + { + "smiles": "CC(C)[NH+](CCOC(C(C)[NH3+])C(=O)C1=CC=CC=C1)C(C)C.[Cl-].[Cl-]", + "cid": 52349, + "name": "Compound_52349", + "mw": 379.37 + }, + { + "smiles": "CC(C)N(CCOC(C(C)N)C(=O)C1=CC=CC=C1)C(C)C", + "cid": 52350, + "name": "Compound_52350", + "mw": 306.45 + }, + { + "smiles": "CCC(C)(C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-])Br", + "cid": 52351, + "name": "Compound_52351", + "mw": 362.22 + }, + { + "smiles": "CN1C2=C(N=C1OC3CCCCCC3)N(C(=O)N(C2=O)C)C", + "cid": 52352, + "name": "Compound_52352", + "mw": 306.37 + }, + { + "smiles": "CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3CCCC3", + "cid": 52353, + "name": "Compound_52353", + "mw": 276.34 + }, + { + "smiles": "CN1C2=C(N=C1OC3CCCC3)N(C(=O)N(C2=O)C)C", + "cid": 52354, + "name": "Compound_52354", + "mw": 278.31 + }, + { + "smiles": "CN1C2=C(N=C1OC3CCC=CO3)N(C(=O)N(C2=O)C)C", + "cid": 52355, + "name": "Compound_52355", + "mw": 292.3 + }, + { + "smiles": "CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 52356, + "name": "Compound_52356", + "mw": 296.4 + }, + { + "smiles": "CC1CCCC(C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C", + "cid": 52357, + "name": "Compound_52357", + "mw": 306.37 + }, + { + "smiles": "CC1CCC(CC1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C", + "cid": 52358, + "name": "Compound_52358", + "mw": 306.37 + }, + { + "smiles": "CCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 52359, + "name": "Compound_52359", + "mw": 352.5 + }, + { + "smiles": "CC=CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C", + "cid": 52360, + "name": "Compound_52360", + "mw": 234.26 + }, + { + "smiles": "C1=CC=C(C=C1)CC(CO)NC(=O)OCC2=CC=CC=C2", + "cid": 52361, + "name": "Compound_52361", + "mw": 285.34 + }, + { + "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=S)SCC#CCSC(=S)N(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 52362, + "name": "Compound_52362", + "mw": 540.8 + }, + { + "smiles": "CCN(CC)C(=O)OC1=CC=C(C=C1)C(=O)C", + "cid": 52364, + "name": "Compound_52364", + "mw": 235.28 + }, + { + "smiles": "CCC(C1=CC=CC=C1)OC(=O)N", + "cid": 52366, + "name": "Compound_52366", + "mw": 179.22 + }, + { + "smiles": "C(CN(CCN(CCC#N)C(=S)[S-])C(=S)[S-])C#N.[Na+].[Na+]", + "cid": 52367, + "name": "Compound_52367", + "mw": 362.48 + }, + { + "smiles": "C(CN(CCN(CCC#N)C(=S)S)C(=S)S)C#N", + "cid": 52368, + "name": "Compound_52368", + "mw": 318.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)SCCO", + "cid": 52370, + "name": "Compound_52370", + "mw": 247.32 + }, + { + "smiles": "CCCCCC(=NO)C1CC2=CC=CC=C12", + "cid": 52371, + "name": "Compound_52371", + "mw": 217.31 + }, + { + "smiles": "CC(=O)C1=C2CC[NH2+]C2=CC=C1.[I-]", + "cid": 52372, + "name": "Compound_52372", + "mw": 289.12 + }, + { + "smiles": "CCC(=O)N1C=CC2=CC=CC=C21", + "cid": 52373, + "name": "Compound_52373", + "mw": 173.21 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)N2CCCCC2", + "cid": 52374, + "name": "Compound_52374", + "mw": 328.38 + }, + { + "smiles": "CC(C)OCCCNC(=O)C=CC(=O)O", + "cid": 52375, + "name": "Compound_52375", + "mw": 215.25 + }, + { + "smiles": "CCCCCCCC(C(CN1C(=O)C=CC1=O)Cl)Cl", + "cid": 52376, + "name": "Compound_52376", + "mw": 306.23 + }, + { + "smiles": "CCOC(=O)C(C(=O)OCC)NC(=O)CCC1=CNC2=C1C=CC=C2N", + "cid": 52377, + "name": "Compound_52377", + "mw": 361.4 + }, + { + "smiles": "C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Br)O", + "cid": 52378, + "name": "Compound_52378", + "mw": 287.06 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C=C(C(=O)O)C(=O)O", + "cid": 52379, + "name": "Compound_52379", + "mw": 277.06 + }, + { + "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)C(=O)O)I)I)O", + "cid": 52380, + "name": "Compound_52380", + "mw": 679.97 + }, + { + "smiles": "CCOC(=O)C(=NN(C)C)C(=O)OCC", + "cid": 52381, + "name": "Compound_52381", + "mw": 216.24 + }, + { + "smiles": "CCCCP(CCCC)CCCC.C1=CC(=C(C=C1C=C(C#N)C#N)[N+](=O)[O-])Cl", + "cid": 52382, + "name": "Compound_52382", + "mw": 435.94 + }, + { + "smiles": "C1CCC(CC1)C#CC(C#N)C#N", + "cid": 52383, + "name": "Compound_52383", + "mw": 172.23 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O.C1COCCN1", + "cid": 52384, + "name": "Compound_52384", + "mw": 413.22 + }, + { + "smiles": "CCCCP(CCCC)CCCC.COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", + "cid": 52385, + "name": "Compound_52385", + "mw": 528.42 + }, + { + "smiles": "COCCCN.COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O", + "cid": 52386, + "name": "Compound_52386", + "mw": 415.23 + }, + { + "smiles": "CCCCP(CCCC)CCCC.COC1=CC=CC=C1C=C(C#N)C#N", + "cid": 52387, + "name": "Compound_52387", + "mw": 386.52 + }, + { + "smiles": "CC(CC1=CC=CC=C1)C(C#N)C#N", + "cid": 52388, + "name": "Compound_52388", + "mw": 184.24 + }, + { + "smiles": "C1CCC2(CC1)C(=C(C#N)C#N)C3(C2=O)CCCCC3", + "cid": 52389, + "name": "Compound_52389", + "mw": 268.36 + }, + { + "smiles": "C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Cl)O", + "cid": 52390, + "name": "Compound_52390", + "mw": 242.61 + }, + { + "smiles": "C[NH+]1CCC(C1)COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 52391, + "name": "Compound_52391", + "mw": 367.92 + }, + { + "smiles": "CN1CCC(C1)COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O", + "cid": 52392, + "name": "Compound_52392", + "mw": 331.46 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)C(CC)C[NH+]2CCCCC2.[Cl-]", + "cid": 52393, + "name": "Compound_52393", + "mw": 339.91 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C(=O)C(CC)CN2CCCCC2", + "cid": 52394, + "name": "Compound_52394", + "mw": 303.45 + }, + { + "smiles": "CC(C)N(C(C)C)C(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C", + "cid": 52395, + "name": "Compound_52395", + "mw": 335.45 + }, + { + "smiles": "CCOC(=O)N=S(=O)(C1=CC=C(C=C1)Cl)[O-].C1CCC(CC1)[NH3+]", + "cid": 52396, + "name": "Compound_52396", + "mw": 362.88 + }, + { + "smiles": "CCOC(=O)N=S(=O)(C1=CC=C(C=C1)Cl)O", + "cid": 52397, + "name": "Compound_52397", + "mw": 263.7 + }, + { + "smiles": "B(OC(C(C)CC)C(C)CC)(OC(C(C)CC)C(C)CC)OC(C(C)CC)C(C)CC", + "cid": 52398, + "name": "Compound_52398", + "mw": 440.56 + }, + { + "smiles": "B(OC(C)(C)C(Cl)(Cl)Cl)(OC(C)(C)C(Cl)(Cl)Cl)OC(C)(C)C(Cl)(Cl)Cl", + "cid": 52399, + "name": "Compound_52399", + "mw": 540.16 + }, + { + "smiles": "CC(=C)C(=CN=NC1=CC=C(C=C1)[N+](=O)[O-])C", + "cid": 52400, + "name": "Compound_52400", + "mw": 231.25 + }, + { + "smiles": "CCCCCCCCCCS(=O)(=O)CCCCS(=O)(=O)CCCCCCCCCC", + "cid": 52401, + "name": "Compound_52401", + "mw": 466.79 + }, + { + "smiles": "CCC(CO)N=CC1=CC=C(C=C1)N(C)C", + "cid": 52402, + "name": "Compound_52402", + "mw": 220.32 + }, + { + "smiles": "CC(=NN(C)C)CC(OC)OC", + "cid": 52403, + "name": "Compound_52403", + "mw": 174.24 + }, + { + "smiles": "CCC(=O)COC1=CC=CC2=CC=CC=C21", + "cid": 52404, + "name": "Compound_52404", + "mw": 214.26 + }, + { + "smiles": "C(C(=C(COC(=O)CI)I)I)OC(=O)CI", + "cid": 52405, + "name": "Compound_52405", + "mw": 675.76 + }, + { + "smiles": "CCC(CC)(C(=O)NCC1=CC=CC=C1)Cl", + "cid": 52407, + "name": "Compound_52407", + "mw": 239.75 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)CC(C)O", + "cid": 52408, + "name": "Compound_52408", + "mw": 289.3 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C4=CC=CC=C42.[Cl-]", + "cid": 52409, + "name": "Compound_52409", + "mw": 408.89 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 52410, + "name": "Compound_52410", + "mw": 372.42 + }, + { + "smiles": "CCOC(=O)CC(C)(N)NC(=O)N", + "cid": 52411, + "name": "Compound_52411", + "mw": 189.21 + }, + { + "smiles": "CCOC(=O)C(=CC1=C2C=CC=CC2=CC3=CC=CC=C31)C(=O)C", + "cid": 52412, + "name": "Compound_52412", + "mw": 318.37 + }, + { + "smiles": "CCC(C)(C(=O)O)Cl", + "cid": 52413, + "name": "Compound_52413", + "mw": 136.58 + }, + { + "smiles": "CCOC(=O)C(C#N)C(C)(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 52414, + "name": "Compound_52414", + "mw": 293.37 + }, + { + "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)OCCCC(=O)O)N)N)OCCCC(=O)O", + "cid": 52415, + "name": "Compound_52415", + "mw": 388.42 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCS)(C2=CC=CC=C2)C(=O)O", + "cid": 52416, + "name": "Compound_52416", + "mw": 272.37 + }, + { + "smiles": "CC1=NC=C(C(=C1O)C[NH2+]CCCC(=O)O)CO.[Cl-]", + "cid": 52417, + "name": "Compound_52417", + "mw": 290.75 + }, + { + "smiles": "CC1=NC=C(C(=C1O)CNCCCC(=O)O)CO", + "cid": 52418, + "name": "Compound_52418", + "mw": 254.29 + }, + { + "smiles": "C[NH2+]C1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)CCCC(=O)O.[Cl-]", + "cid": 52419, + "name": "Compound_52419", + "mw": 421.93 + }, + { + "smiles": "CNC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)CCCC(=O)O", + "cid": 52420, + "name": "Compound_52420", + "mw": 385.47 + }, + { + "smiles": "CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC", + "cid": 52421, + "name": "Compound_52421", + "mw": 488.58 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)N(CC(=O)O)C2=CC=CC=C2", + "cid": 52422, + "name": "Compound_52422", + "mw": 270.29 + }, + { + "smiles": "CC1=C(C=CC2=C1NC3=C2CCCC3)C#N", + "cid": 52425, + "name": "Compound_52425", + "mw": 210.28 + }, + { + "smiles": "CC(=O)C1=CC=C(C=C1)OC(=O)OC2=CC=C(C=C2)C(=O)C", + "cid": 52426, + "name": "Compound_52426", + "mw": 298.29 + }, + { + "smiles": "COC(=S)SCC1=CC=C(C=C1)CSC(=S)OC", + "cid": 52427, + "name": "Compound_52427", + "mw": 318.51 + }, + { + "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)O)C(C)C)CCCl.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O", + "cid": 52428, + "name": "Compound_52428", + "mw": 588.14 + }, + { + "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)O)C(C)C)CCCl", + "cid": 52429, + "name": "Compound_52429", + "mw": 299.84 + }, + { + "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C)C)CCCl.[Cl-]", + "cid": 52430, + "name": "Compound_52430", + "mw": 530.49 + }, + { + "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C)C)CCCl", + "cid": 52431, + "name": "Compound_52431", + "mw": 494.03 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 52432, + "name": "Compound_52432", + "mw": 377.91 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCCN(C)C", + "cid": 52433, + "name": "Compound_52433", + "mw": 341.45 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=C(C=C2)Br)C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 52434, + "name": "Compound_52434", + "mw": 456.81 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=C(C=C2)Br)C(C)C)OCCN(C)C", + "cid": 52435, + "name": "Compound_52435", + "mw": 420.35 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])C(C)C)OCC[NH+](C)C.[Cl-]", + "cid": 52436, + "name": "Compound_52436", + "mw": 422.91 + }, + { + "smiles": "CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])C(C)C)OCCN(C)C", + "cid": 52437, + "name": "Compound_52437", + "mw": 386.45 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2[NH+]3CCOCC3)OC)C.[Cl-]", + "cid": 52438, + "name": "Compound_52438", + "mw": 325.79 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2N3CCOCC3)OC)C", + "cid": 52439, + "name": "Compound_52439", + "mw": 289.33 + }, + { + "smiles": "C1CC2=C(C=CC3=C2C=CC4=CC=CC=C43)[C@H]([C@@H]1O)O", + "cid": 52440, + "name": "Compound_52440", + "mw": 264.32 + }, + { + "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", + "cid": 52441, + "name": "Compound_52441", + "mw": 450.36 + }, + { + "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C.[I-]", + "cid": 52443, + "name": "Compound_52443", + "mw": 480.39 + }, + { + "smiles": "CC(=O)OC1=C(C2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)OC(=O)C", + "cid": 52444, + "name": "Compound_52444", + "mw": 368.39 + }, + { + "smiles": "CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O", + "cid": 52445, + "name": "Compound_52445", + "mw": 281.35 + }, + { + "smiles": "CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C.CS(=O)(=O)O", + "cid": 52446, + "name": "Compound_52446", + "mw": 453.65 + }, + { + "smiles": "CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C", + "cid": 52447, + "name": "Compound_52447", + "mw": 357.54 + }, + { + "smiles": "CC[NH+](CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC=CC=C2)C(C)C)CCCl.[Cl-]", + "cid": 52449, + "name": "Compound_52449", + "mw": 440.41 + }, + { + "smiles": "CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC=CC=C2)C(C)C)CCCl", + "cid": 52450, + "name": "Compound_52450", + "mw": 403.95 + }, + { + "smiles": "C1=CC=C(C=C1)CSC(=CC2=CC=CC=C2)C(=O)N", + "cid": 52451, + "name": "Compound_52451", + "mw": 269.37 + }, + { + "smiles": "CNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC", + "cid": 52452, + "name": "Compound_52452", + "mw": 251.28 + }, + { + "smiles": "CC1=CC=C(C=C1)SC(=CC2=CC=CC=C2)C(=O)N", + "cid": 52453, + "name": "Compound_52453", + "mw": 269.37 + }, + { + "smiles": "CCN(CC)CCCC(C)OC(=O)C=CC1=CC=CC=C1", + "cid": 52455, + "name": "Compound_52455", + "mw": 289.42 + }, + { + "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC", + "cid": 52457, + "name": "Compound_52457", + "mw": 355.43 + }, + { + "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=C(C=C2)[N+](=O)[O-]", + "cid": 52459, + "name": "Compound_52459", + "mw": 370.41 + }, + { + "smiles": "CN(C)CCOC(=O)C(=CC1=CC=CC=C1)C2=CC=C(C=C2)OC", + "cid": 52461, + "name": "Compound_52461", + "mw": 325.41 + }, + { + "smiles": "CN(C)CCOC(=O)C(=CC1=CC=C(C=C1)OC)C2=CC=CC=C2", + "cid": 52463, + "name": "Compound_52463", + "mw": 325.41 + }, + { + "smiles": "CN(C)CCOC(=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 52469, + "name": "Compound_52469", + "mw": 295.38 + }, + { + "smiles": "CC(=O)NCC(=C(C#N)C#N)C1=CC=C(C=C1)SC", + "cid": 52470, + "name": "Compound_52470", + "mw": 271.35 + }, + { + "smiles": "CC1=CC(=CC(=C1O)Cl)N=O", + "cid": 52483, + "name": "Compound_52483", + "mw": 171.58 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)C)O", + "cid": 52485, + "name": "Compound_52485", + "mw": 335.45 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)CN=CCCCCC=NCC2=C(C=CC(=C2)Cl)O)O", + "cid": 52486, + "name": "Compound_52486", + "mw": 393.31 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=NNC4=CS(=O)(=O)C=C4", + "cid": 52487, + "name": "Compound_52487", + "mw": 334.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=NN(C4=CC=CC(=C43)C2=O)C5=C6C=CC=C7C6=C(C=C5)C8=C(C7=O)C=C(C=C8)NC9=CC=CC1=C9C(=O)C2=CC=CC=C2C1=O", + "cid": 52488, + "name": "Compound_52488", + "mw": 669.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C=CC4=C3C(=CC=C4)C2=O)N5C6=CC=CC7=C6C(=N5)C8=CC=CC=C8C7=O", + "cid": 52489, + "name": "Compound_52489", + "mw": 448.48 + }, + { + "smiles": "CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)Br)S(=O)(=O)CCO", + "cid": 52490, + "name": "Compound_52490", + "mw": 515.39 + }, + { + "smiles": "C1=CC(=CC=C1NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)O)C(=O)C5=C(C=CC(=C5C3=O)O)O)O", + "cid": 52491, + "name": "Compound_52491", + "mw": 454.44 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C(=CC(=C3)NC5=CC=CC6=C5C(=O)C7=CC=CC=C7C6=O)C=CC=C4C2=O", + "cid": 52492, + "name": "Compound_52492", + "mw": 451.48 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C", + "cid": 52493, + "name": "Compound_52493", + "mw": 341.41 + }, + { + "smiles": "CC[NH+](CC)C(C)COC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13.[Cl-]", + "cid": 52494, + "name": "Compound_52494", + "mw": 373.92 + }, + { + "smiles": "CCN(CC)C(C)COC(=O)C1C2=CC=CC=C2CC3=CC=CC=C13", + "cid": 52495, + "name": "Compound_52495", + "mw": 337.46 + }, + { + "smiles": "CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC", + "cid": 52499, + "name": "Compound_52499", + "mw": 369.42 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O.O.O", + "cid": 52500, + "name": "Compound_52500", + "mw": 382.44 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "cid": 52501, + "name": "Compound_52501", + "mw": 328.39 + }, + { + "smiles": "C1=CC(=CC=C1N)[As]=O.O.O", + "cid": 52502, + "name": "Compound_52502", + "mw": 219.07 + }, + { + "smiles": "CCCC[As](=O)(C(C)C)O", + "cid": 52503, + "name": "Compound_52503", + "mw": 208.13 + }, + { + "smiles": "C1=CC=C(C(=C1)Cl)[As](=O)(CC(COC2=C(C=C(C=C2)Cl)Cl)O)O", + "cid": 52504, + "name": "Compound_52504", + "mw": 439.55 + }, + { + "smiles": "C[As](=O)(C1=CC=C(C=C1)Cl)O", + "cid": 52505, + "name": "Compound_52505", + "mw": 234.51 + }, + { + "smiles": "CC(C)C[As](=O)(C(C)C)O", + "cid": 52506, + "name": "Compound_52506", + "mw": 208.13 + }, + { + "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.O.OS(=O)(=O)O", + "cid": 52507, + "name": "Compound_52507", + "mw": 712.86 + }, + { + "smiles": "C1CC2C[C@@H]1[C@H]3[C@@H]2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N", + "cid": 52508, + "name": "Compound_52508", + "mw": 369.87 + }, + { + "smiles": "CC[N+]12CCC(CC1[C@@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", + "cid": 52509, + "name": "Compound_52509", + "mw": 450.36 + }, + { + "smiles": "CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)[C@H](C2)C=C.[I-]", + "cid": 52511, + "name": "Compound_52511", + "mw": 480.39 + }, + { + "smiles": "C[N+]12CCC(C[C@@H]1[C@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", + "cid": 52513, + "name": "Compound_52513", + "mw": 436.34 + }, + { + "smiles": "C[N+]12CCC(CC1[C@@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C.[I-]", + "cid": 52515, + "name": "Compound_52515", + "mw": 436.34 + }, + { + "smiles": "CC1CC(C1C(=O)O)C(=O)O", + "cid": 52519, + "name": "Compound_52519", + "mw": 158.15 + }, + { + "smiles": "C1=CC=C(C=C1)C2N(OC(=O)N2C3=CC(=CC=C3)Cl)C4=CC=CC=C4", + "cid": 52520, + "name": "Compound_52520", + "mw": 350.81 + }, + { + "smiles": "CC(C)(C)OC(=O)C1CCCC2(O1)CC2", + "cid": 52521, + "name": "Compound_52521", + "mw": 212.29 + }, + { + "smiles": "C1CSCCO1.Cl[Hg]Cl", + "cid": 52522, + "name": "Compound_52522", + "mw": 375.67 + }, + { + "smiles": "CC1(C(C(C1OC(=O)C(Cl)(Cl)Cl)(C)C)OC(=O)C(Cl)(Cl)Cl)C", + "cid": 52523, + "name": "Compound_52523", + "mw": 434.96 + }, + { + "smiles": "CC1(C(=NNC(=O)N)C(C1=NNC(=O)N)(C)C)C", + "cid": 52524, + "name": "Compound_52524", + "mw": 254.29 + }, + { + "smiles": "C[NH+](C)CCCC1CCCCC2=C1C3=C(N2)C=CC(=C3)F.[Cl-]", + "cid": 52525, + "name": "Compound_52525", + "mw": 324.87 + }, + { + "smiles": "CN(C)CCCC1CCCCC2=C1C3=C(N2)C=CC(=C3)F", + "cid": 52526, + "name": "Compound_52526", + "mw": 288.41 + }, + { + "smiles": "C[NH+](C)CCCN1C2=C(CCCCC2)C3=CC=CC=C31.[Cl-]", + "cid": 52527, + "name": "Compound_52527", + "mw": 306.88 + }, + { + "smiles": "CN(C)CCCN1C2=C(CCCCC2)C3=CC=CC=C31", + "cid": 52528, + "name": "Compound_52528", + "mw": 270.42 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=C2C=CC(=NO)C(=C2)Cl)C#N", + "cid": 52529, + "name": "Compound_52529", + "mw": 286.72 + }, + { + "smiles": "CN(C)C(=N)[NH2+]C1=CC=C(C=C1)Cl.[I-]", + "cid": 52531, + "name": "Compound_52531", + "mw": 325.58 + }, + { + "smiles": "CN(C)C(=NC1=CC=C(C=C1)Cl)N", + "cid": 52532, + "name": "Compound_52532", + "mw": 197.67 + }, + { + "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN=C(N)N", + "cid": 52534, + "name": "Compound_52534", + "mw": 269.35 + }, + { + "smiles": "C1C(NC2=CC=CC=C21)CCN=C(N)N", + "cid": 52536, + "name": "Compound_52536", + "mw": 204.28 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCC[NH+]1CCOCC1.CC(C(=O)[O-])O", + "cid": 52537, + "name": "Compound_52537", + "mw": 500.77 + }, + { + "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1", + "cid": 52538, + "name": "Compound_52538", + "mw": 410.69 + }, + { + "smiles": "CCCCCCCN=NCCCCCC", + "cid": 52539, + "name": "Compound_52539", + "mw": 212.38 + }, + { + "smiles": "CCN(CC)C(=S)SCCCCCCC(=O)O", + "cid": 52540, + "name": "Compound_52540", + "mw": 277.45 + }, + { + "smiles": "CC(C)(C(C(=O)C(C(C)(C)Br)Br)Br)Br", + "cid": 52541, + "name": "Compound_52541", + "mw": 457.83 + }, + { + "smiles": "COCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)C#N", + "cid": 52542, + "name": "Compound_52542", + "mw": 338.36 + }, + { + "smiles": "C(CCl)N=NC(=N)N", + "cid": 52545, + "name": "Compound_52545", + "mw": 134.57 + }, + { + "smiles": "C[NH+](C)CCCCCC1=CNC2=CC=CC=C21.C(CCC(=O)[O-])CC(=O)O", + "cid": 52546, + "name": "Compound_52546", + "mw": 376.5 + }, + { + "smiles": "CN(C)CCCCCC1=CNC2=CC=CC=C21", + "cid": 52547, + "name": "Compound_52547", + "mw": 230.36 + }, + { + "smiles": "C[NH+](C)CCCC1=CNC2=CC=CC=C21.[Cl-]", + "cid": 52548, + "name": "Compound_52548", + "mw": 238.76 + }, + { + "smiles": "CN(C)CCCC1=CNC2=CC=CC=C21", + "cid": 52549, + "name": "Compound_52549", + "mw": 202.3 + }, + { + "smiles": "CC1=CC2=C(C=C1C)NC(=O)C2=O", + "cid": 52550, + "name": "Compound_52550", + "mw": 175.19 + }, + { + "smiles": "CCOCCN=CC1=CNC2=CC=CC=C21", + "cid": 52551, + "name": "Compound_52551", + "mw": 216.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=N)CCO", + "cid": 52552, + "name": "Compound_52552", + "mw": 188.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CC[NH2+]CCS.[Cl-]", + "cid": 52553, + "name": "Compound_52553", + "mw": 256.8 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)CCNCCS", + "cid": 52554, + "name": "Compound_52554", + "mw": 220.34 + }, + { + "smiles": "COC1=CC=C(C=C1)C[NH2+]CCC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 52555, + "name": "Compound_52555", + "mw": 316.83 + }, + { + "smiles": "COC1=CC=C(C=C1)CNCCC2=CNC3=CC=CC=C32", + "cid": 52556, + "name": "Compound_52556", + "mw": 280.37 + }, + { + "smiles": "CC(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)OC", + "cid": 52557, + "name": "Compound_52557", + "mw": 274.32 + }, + { + "smiles": "CC1=C(C2=C(N1)C=CC(=C2)Cl)CCC(=O)O", + "cid": 52558, + "name": "Compound_52558", + "mw": 237.69 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC(=C2CCC(=O)O)C", + "cid": 52559, + "name": "Compound_52559", + "mw": 217.27 + }, + { + "smiles": "CCOC(=O)CCC1=C(NC2=C1C=C(C=C2)C)C", + "cid": 52560, + "name": "Compound_52560", + "mw": 245.32 + }, + { + "smiles": "CC1C(C2C=CC=CC2N1)CCC(=O)O", + "cid": 52561, + "name": "Compound_52561", + "mw": 207.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CN=CC=C3", + "cid": 52562, + "name": "Compound_52562", + "mw": 221.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=NC=C3", + "cid": 52563, + "name": "Compound_52563", + "mw": 221.26 + }, + { + "smiles": "C1CN(C2=C1C=CC(=C2)[N+](=O)[O-])C=O", + "cid": 52564, + "name": "Compound_52564", + "mw": 192.17 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", + "cid": 52565, + "name": "Compound_52565", + "mw": 366.25 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OC2=CC3=C(C=C2)NC=C3CCN", + "cid": 52566, + "name": "Compound_52566", + "mw": 329.79 + }, + { + "smiles": "CCN(CC)C(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].CC(=O)[O-]", + "cid": 52567, + "name": "Compound_52567", + "mw": 335.4 + }, + { + "smiles": "CCN(CC)C(=O)OC1=CC2=C(C=C1)NC=C2CCN", + "cid": 52568, + "name": "Compound_52568", + "mw": 275.35 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)NC=C2CC[NH3+].[Cl-]", + "cid": 52569, + "name": "Compound_52569", + "mw": 269.73 + }, + { + "smiles": "CNC(=O)OC1=CC2=C(C=C1)NC=C2CCN", + "cid": 52570, + "name": "Compound_52570", + "mw": 233.27 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)NC=C3CC[NH3+].[Cl-]", + "cid": 52571, + "name": "Compound_52571", + "mw": 331.8 + }, + { + "smiles": "C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)NC=C3CCN", + "cid": 52572, + "name": "Compound_52572", + "mw": 295.34 + }, + { + "smiles": "CCN(CC)CCN1CC2=CC=CC=C2C1", + "cid": 52573, + "name": "Compound_52573", + "mw": 218.34 + }, + { + "smiles": "CC(C)[NH+]1CC2=CC=CC=C2C1.[Cl-]", + "cid": 52574, + "name": "Compound_52574", + "mw": 197.71 + }, + { + "smiles": "CC(C)N1CC2=CC=CC=C2C1", + "cid": 52575, + "name": "Compound_52575", + "mw": 161.25 + }, + { + "smiles": "CN1CCN(CC1)CCCN2CC3CC=CCC3C2", + "cid": 52576, + "name": "Compound_52576", + "mw": 263.43 + }, + { + "smiles": "CCN(CC)CCN1CC2CC=CCC2C1", + "cid": 52577, + "name": "Compound_52577", + "mw": 222.38 + }, + { + "smiles": "CC[N+](C)(CC)CC[N+]1(CC2CC=CCC2C1)C.[I-].[I-]", + "cid": 52578, + "name": "Compound_52578", + "mw": 506.25 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C(=C4O)N=NC5=C(C=C(C=C5)C)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]", + "cid": 52581, + "name": "Compound_52581", + "mw": 816.14 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O)Cl", + "cid": 52582, + "name": "Compound_52582", + "mw": 750.19 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NCC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O", + "cid": 52583, + "name": "Compound_52583", + "mw": 715.53 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2O)S(=O)(=O)O)C(=C1)NC3=CC4=C(C=C3)C(=C(C=C4)S(=O)(=O)O)O", + "cid": 52584, + "name": "Compound_52584", + "mw": 461.47 + }, + { + "smiles": "CC(CN1CC2=C(C=CC3=C2C=CC4=C3CN(CO4)CC(C)Cl)OC1)Cl", + "cid": 52585, + "name": "Compound_52585", + "mw": 395.33 + }, + { + "smiles": "C1CCC(CC1)N2CC3=C(C=CC4=C3C=CC5=C4CN(CO5)C6CCCCC6)OC2", + "cid": 52586, + "name": "Compound_52586", + "mw": 406.57 + }, + { + "smiles": "C[NH+](C)C1[C@H](CCC2=CC=CC=C12)OC(=O)C3=CC=CC=C3.[Cl-]", + "cid": 52587, + "name": "Compound_52587", + "mw": 331.84 + }, + { + "smiles": "CN(C)C1[C@H](CCC2=CC=CC=C12)OC(=O)C3=CC=CC=C3", + "cid": 52588, + "name": "Compound_52588", + "mw": 295.38 + }, + { + "smiles": "C1=CC=C(C=C1)CSC2=C(C(=O)C3=CC=CC=C3C2=O)Cl", + "cid": 52589, + "name": "Compound_52589", + "mw": 314.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC(CO)(CO)CO", + "cid": 52590, + "name": "Compound_52590", + "mw": 277.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)CCO", + "cid": 52591, + "name": "Compound_52591", + "mw": 236.65 + }, + { + "smiles": "CC(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 52592, + "name": "Compound_52592", + "mw": 277.75 + }, + { + "smiles": "C1=CC(=CC=C1C2=COC3=C2C=C(C=C3)N=CNN)N=C(N)N", + "cid": 52595, + "name": "Compound_52595", + "mw": 308.35 + }, + { + "smiles": "CC1=C(OC2=C1C=C(C=C2)C(=N)N)C=CC3=C(C4=C(O3)C=CC(=C4)C(=N)N)C", + "cid": 52598, 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"C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C(=N)N)N=NNC4=CC=C(C=C4)C(=N)N", + "cid": 52609, + "name": "Compound_52609", + "mw": 397.44 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Cl-]", + "cid": 52610, + "name": "Compound_52610", + "mw": 283.76 + }, + { + "smiles": "C1CCC(CC1)N2CCCS2(=O)=O", + "cid": 52612, + "name": "Compound_52612", + "mw": 203.31 + }, + { + "smiles": "CCCCCCCCCCCCN1CCCS1(=O)=O", + "cid": 52613, + "name": "Compound_52613", + "mw": 289.48 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCCS2(=O)=O", + "cid": 52614, + "name": "Compound_52614", + "mw": 227.28 + }, + { + "smiles": "CCC(CC)N1CCCS1(=O)=O", + "cid": 52615, + "name": "Compound_52615", + "mw": 191.3 + }, + { + "smiles": "CC(C)(C)CC(C)(C)N1CCCS1(=O)=O", + "cid": 52616, + "name": "Compound_52616", + "mw": 233.38 + }, + { + "smiles": "C1=CC2=C(C=CC=C2N=C=S)C(=C1)N=C=S", + "cid": 52617, + "name": "Compound_52617", + "mw": 242.33 + }, + { + "smiles": "CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CC(C)C)OCC", + "cid": 52618, + "name": "Compound_52618", + "mw": 369.61 + }, + { + "smiles": "C[NH+]1CC2CC(C1)CN(C2)CC3=CC=CC=C3.CS(O)(O)[O-]", + "cid": 52620, + "name": "Compound_52620", + "mw": 328.48 + }, + { + "smiles": "CN1CC2CC(C1)CN(C2)CC3=CC=CC=C3", + "cid": 52621, + "name": "Compound_52621", + "mw": 230.36 + }, + { + "smiles": "C[NH+](C)CCC(C1=CC=CC=C1)OC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 52622, + "name": "Compound_52622", + "mw": 334.85 + }, + { + "smiles": "CN(C)CCC(C1=CC=CC=C1)OC(=O)NC2=CC=CC=C2", + "cid": 52623, + "name": "Compound_52623", + "mw": 298.39 + }, + { + "smiles": "CC[N+](C)(CC)CC[N+]1(CC2CCCCC2C1)C.[I-].[I-]", + "cid": 52624, + "name": "Compound_52624", + "mw": 508.27 + }, + { + "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CC=C3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N.[Cl-].[Cl-]", + "cid": 52626, + "name": "Compound_52626", + "mw": 500.51 + }, + { + "smiles": "C1CCN(CC1)C2(CCN(CC2)CC=C3C4=CC=CC=C4C=CC5=CC=CC=C53)C(=O)N", + "cid": 52627, + "name": "Compound_52627", + "mw": 427.59 + }, + { + "smiles": "CCOC(=O)C1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl", + "cid": 52628, + "name": "Compound_52628", + "mw": 467.46 + }, + { + "smiles": "CCOC(=O)C1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl", + "cid": 52629, + "name": "Compound_52629", + "mw": 431.0 + }, + { + "smiles": "CNCCC1=CNC2=CC=CC=C21.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O", + "cid": 52630, + "name": "Compound_52630", + "mw": 392.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)ON=C(C(Cl)(Cl)Cl)N", + "cid": 52631, + "name": "Compound_52631", + "mw": 346.6 + }, + { + "smiles": "CC=CCC(CNCCN1CCOCC1)C2=CC=CC3=CC=CC=C32", + "cid": 52634, + "name": "Compound_52634", + "mw": 338.5 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC=CC=C3Br", + "cid": 52635, + "name": "Compound_52635", + "mw": 369.22 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)N=NC(=O)C2=CC=CC3=CC=CC=C32", + "cid": 52636, + "name": "Compound_52636", + "mw": 318.33 + }, + { + "smiles": "C1CNC(C2=CC=CC=C21)CC(=O)CCCCCCCCC(=O)CC3C4=CC=CC=C4CCN3", + "cid": 52637, + "name": "Compound_52637", + "mw": 460.66 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C(C2C3=CC=CC=C3CCN2)C(C4C5=CC=CC=C5CCN4)C6=CC=CC=C6", + "cid": 52638, + "name": "Compound_52638", + "mw": 502.66 + }, + { + "smiles": "C1CN=C(N1)C2=CC(=CC=C2)OC3=CC=C(C=C3)C4=CC5=C(N4)C=C(C=C5)C6=NCCN6", + "cid": 52639, + "name": "Compound_52639", + "mw": 421.5 + }, + { + "smiles": "CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N", + "cid": 52640, + "name": "Compound_52640", + "mw": 496.67 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC(=C(C=C3)O)[N+](=O)[O-])C(=O)O", + "cid": 52641, + "name": "Compound_52641", + "mw": 356.29 + }, + { + "smiles": "CC1=CC(=C(C=C1)N=CNSN(CC2=CC=CC=C2)CC3=CC=CC=C3)C", + "cid": 52642, + "name": "Compound_52642", + "mw": 375.54 + }, + { + "smiles": "CC(=O)C1=C(COC1=O)C2=CC(=C(C=C2)O)OC", + "cid": 52646, + "name": "Compound_52646", + "mw": 248.23 + }, + { + "smiles": "C1COC(=O)C1=CC2=CC=C(C=C2)OCC3=CC=CC=C3", + "cid": 52647, + "name": "Compound_52647", + "mw": 280.32 + }, + { + "smiles": "CCC1C(OC(C1=NNC(=O)N)(C)CC)C", + "cid": 52648, + "name": "Compound_52648", + "mw": 227.31 + }, + { + "smiles": "CC[NH+](CC)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O", + "cid": 52649, + "name": "Compound_52649", + "mw": 461.62 + }, + { + "smiles": "CCN(CC)CCSCC(CC1CCCO1)C2=CC=CC3=CC=CC=C32", + "cid": 52650, + "name": "Compound_52650", + "mw": 371.59 + }, + { + "smiles": "C1CC(OC1)COC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 52651, + "name": "Compound_52651", + "mw": 268.23 + }, + { + "smiles": "CCNC(CC1=CC=CC=C1)C2=CC=CO2", + "cid": 52652, + "name": "Compound_52652", + "mw": 215.3 + }, + { + "smiles": "C1=CC=C2C=C(C=CC2=C1)OC(=O)C=CC(=O)OC3=CC4=CC=CC=C4C=C3", + "cid": 52653, + "name": "Compound_52653", + "mw": 368.39 + }, + { + "smiles": "C1CCC2CN(CC2C1)CCCN3CCOCC3", + "cid": 52654, + "name": "Compound_52654", + "mw": 252.4 + }, + { + "smiles": "C1CC2CCC1C[NH+](C2)CCC(CC3=CC=CC=C3)(C4=CC=CS4)O.[Cl-]", + "cid": 52655, + "name": "Compound_52655", + "mw": 392.01 + }, + { + "smiles": "C1CC2CCC1CN(C2)CCC(CC3=CC=CC=C3)(C4=CC=CS4)O", + "cid": 52656, + "name": "Compound_52656", + "mw": 355.55 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(CC[NH+]2CC3CCC(C2)CC3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 52657, + "name": "Compound_52657", + "mw": 428.06 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)C(CCN2CC3CCC(C2)CC3)(C4=CC=CC=C4)O", + "cid": 52658, + "name": "Compound_52658", + "mw": 391.6 + }, + { + "smiles": "C1CCC(CC1)C(CC[NH+]2CCC3CCC(C3)C2)(C4=CC=CC=C4)O.[Cl-]", + "cid": 52659, + "name": "Compound_52659", + "mw": 378.0 + }, + { + "smiles": "C1CCC(CC1)C(CCN2CCC3CCC(C3)C2)(C4=CC=CC=C4)O", + "cid": 52660, + "name": "Compound_52660", + "mw": 341.54 + }, + { + "smiles": "C1CC2CCC([NH+](C1)C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 52661, + "name": "Compound_52661", + "mw": 371.91 + }, + { + "smiles": "C1CC2CCC(N(C1)C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 52662, + "name": "Compound_52662", + "mw": 335.45 + }, + { + "smiles": "CC1(CCC2CCC[NH+]1C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 52663, + "name": "Compound_52663", + "mw": 385.94 + }, + { + "smiles": "CC1(CCC2CCCN1C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 52664, + "name": "Compound_52664", + "mw": 349.47 + }, + { + "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)[NH+](C)C.[Cl-]", + "cid": 52665, + "name": "Compound_52665", + "mw": 288.91 + }, + { + "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)N(C)C", + "cid": 52666, + "name": "Compound_52666", + "mw": 252.45 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)[Si]23OCCN(CCO2)CCO3", + "cid": 52669, + "name": "Compound_52669", + "mw": 293.44 + }, + { + "smiles": "COC(=O)C(C=CC=CC=NC(=C(C#N)C(=O)OC)C1=CC=CC=C1)C#N", + "cid": 52670, + "name": "Compound_52670", + "mw": 363.37 + }, + { + "smiles": "C1CCCN(CC1)N=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-]", + "cid": 52671, + "name": "Compound_52671", + "mw": 281.74 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)N", + "cid": 52672, + "name": "Compound_52672", + "mw": 264.37 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)NCC5=CC=CC=C5", + "cid": 52673, + "name": "Compound_52673", + "mw": 354.5 + }, + { + "smiles": "CC(C)(C)NC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 52674, + "name": "Compound_52674", + "mw": 320.48 + }, + { + "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl", + "cid": 52675, + "name": "Compound_52675", + "mw": 326.87 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl", + "cid": 52676, + "name": "Compound_52676", + "mw": 312.84 + }, + { + "smiles": "C1CCC(CC1)NC2CN(C2)C3C4=CC=CC=C4CCC5=CC=CC=C35", + "cid": 52677, + "name": "Compound_52677", + "mw": 346.52 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3C4CC4C5=CC=CC=C25", + "cid": 52678, + "name": "Compound_52678", + "mw": 290.41 + }, + { + "smiles": "C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CC(C4)CN", + "cid": 52679, + "name": "Compound_52679", + "mw": 278.4 + }, + { + "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 52680, + "name": "Compound_52680", + "mw": 292.43 + }, + { + "smiles": "CCNC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 52681, + "name": "Compound_52681", + "mw": 292.43 + }, + { + "smiles": "CC(C)NC1CN(C1)C2C3=CC=CC=C3CCC4=CC=CC=C24", + "cid": 52682, + "name": "Compound_52682", + "mw": 306.45 + }, + { + "smiles": "CCC1(CNC1=O)C2=CC=C(C=C2)N", + "cid": 52683, + "name": "Compound_52683", + "mw": 190.25 + }, + { + "smiles": "CCC1(CNC1=O)CC2=CC=CC=C2", + "cid": 52684, + "name": "Compound_52684", + "mw": 189.26 + }, + { + "smiles": "CCC1(CNC1=O)C2CCCCC2", + "cid": 52685, + "name": "Compound_52685", + "mw": 181.28 + }, + { + "smiles": "CC1=C(C2=CC(=C(C(=C2C(=C1C3=C(C4=C(C(=C(C=C4C(=C3C)C(C)C)O)O)C(=N)CC5=CC=CC=C5)O)O)C(=N)CC6=CC=CC=C6)O)O)C(C)C", + "cid": 52686, + "name": "Compound_52686", + "mw": 696.84 + }, + { + "smiles": "C1CSCN1N=O", + "cid": 52687, + "name": "Compound_52687", + "mw": 118.16 + }, + { + "smiles": "CC(CP(=O)(C)O)(C(=O)O)N", + "cid": 52688, + "name": "Compound_52688", + "mw": 181.13 + }, + { + "smiles": "CC(CC(=O)O)(N)P(=O)(O)O", + "cid": 52689, + "name": "Compound_52689", + "mw": 183.1 + }, + { + "smiles": "CN(C)C1CN(C1)C2C3=CC=CC=C3C4CC4C5=CC=CC=C25", + "cid": 52690, + "name": "Compound_52690", + "mw": 304.44 + }, + { + "smiles": "CC1(C2CCC1(C(=NOCC#C)C2)C)C", + "cid": 52692, + "name": "Compound_52692", + "mw": 205.3 + }, + { + "smiles": "C1C(C(=O)C2=CC=CC=C21)Cl", + "cid": 52693, + "name": "Compound_52693", + "mw": 166.61 + }, + { + "smiles": "C1=CC=C(C=C1)[C@@H](CBr)O", + "cid": 52694, + "name": "Compound_52694", + "mw": 201.06 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)Cl", + "cid": 52695, + "name": "Compound_52695", + "mw": 244.72 + }, + { + "smiles": "CCC(C(=O)C1=CC=CC=C1)Br", + "cid": 52696, + "name": "Compound_52696", + "mw": 227.1 + }, + { + "smiles": "CCC(C(=O)C1=CC=CC=C1)Cl", + "cid": 52697, + "name": "Compound_52697", + "mw": 182.65 + }, + { + "smiles": "CN(CCCl)CCI", + "cid": 52698, + "name": "Compound_52698", + "mw": 247.51 + }, + { + "smiles": "CCCCCCC(=O)NCC(=O)NO", + "cid": 52699, + "name": "Compound_52699", + "mw": 202.25 + }, + { + "smiles": "CCCCCC(=O)NCC(=O)NO", + "cid": 52700, + "name": "Compound_52700", + "mw": 188.23 + }, + { + "smiles": "CC(C)CCC(=O)NCC(=O)NO", + "cid": 52701, + "name": "Compound_52701", + "mw": 188.23 + }, + { + "smiles": "C1CCC(CC1)C(=O)NCC(=O)NO", + "cid": 52702, + "name": "Compound_52702", + "mw": 200.24 + }, + { + "smiles": "C1CC[C@H]([C@@H](C1)NC(=O)CCBr)[Hg]Cl", + "cid": 52705, + "name": "Compound_52705", + "mw": 469.17 + }, + { + "smiles": "CCCCCC(=O)N[C@@H]1CCCC[C@H]1[Hg]Cl", + "cid": 52706, + "name": "Compound_52706", + "mw": 432.36 + }, + { + "smiles": "COCCC(=O)NC1CCCCC1[Hg]Cl", + "cid": 52707, + "name": "Compound_52707", + "mw": 420.3 + }, + { + "smiles": "C#CC1(CCCCC1)OC(C(Br)(Br)Br)O", + "cid": 52708, + "name": "Compound_52708", + "mw": 404.92 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C", + "cid": 52709, + "name": "Compound_52709", + "mw": 289.3 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)N", + "cid": 52711, + "name": "Compound_52711", + "mw": 366.38 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCl", + "cid": 52712, + "name": "Compound_52712", + "mw": 323.74 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2Cl", + "cid": 52713, + "name": "Compound_52713", + "mw": 385.81 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)Cl", + "cid": 52714, + "name": "Compound_52714", + "mw": 385.81 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 52715, + "name": "Compound_52715", + "mw": 415.84 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CC2=CC=C(C=C2)Cl", + "cid": 52716, + "name": "Compound_52716", + "mw": 399.84 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2CC2", + "cid": 52717, + "name": "Compound_52717", + "mw": 315.34 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C(C2CC2)C3=CC=CC=C3", + "cid": 52718, + "name": 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"smiles": "CCC(C1=CC=CC=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F", + "cid": 52727, + "name": "Compound_52727", + "mw": 393.45 + }, + { + "smiles": "CCC(=O)OCCNC(C)CC1=CC(=CC=C1)C(F)(F)F", + "cid": 52729, + "name": "Compound_52729", + "mw": 303.32 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F", + "cid": 52730, + "name": "Compound_52730", + "mw": 365.39 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=CC=C2)C(F)(F)F", + "cid": 52731, + "name": "Compound_52731", + "mw": 419.37 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 52732, + "name": "Compound_52732", + "mw": 441.45 + }, + { + "smiles": "C1=CSC(=C1)C=NCCO", + "cid": 52733, + "name": "Compound_52733", + "mw": 155.22 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=CC=C2C(=C(C#N)C#N)C#N", + "cid": 52734, + "name": "Compound_52734", + "mw": 258.28 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)COCC2=C(C=CC=C2Cl)Cl)Cl", + "cid": 52735, + "name": "Compound_52735", + "mw": 336.04 + }, + { + "smiles": "C1=CC(=CC=C1CSC#N)OC2=CC=C(C=C2)CSC#N", + "cid": 52736, + "name": "Compound_52736", + "mw": 312.42 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2CCCCC2)NCC=C", + "cid": 52737, + "name": "Compound_52737", + "mw": 259.39 + }, + { + "smiles": "CCC1=CC=CC2=C1C3=NC4=C(C=C3C=C2)C5=CC=CC=C5C=C4", + "cid": 52738, + "name": "Compound_52738", + "mw": 307.4 + }, + { + "smiles": "CC(CC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[NH+](C)C.[Cl-]", + "cid": 52739, + "name": "Compound_52739", + "mw": 327.9 + }, + { + "smiles": "CC(CC=C1C2=CC=CC=C2CCC3=CC=CC=C31)N(C)C", + "cid": 52740, + "name": "Compound_52740", + "mw": 291.44 + }, + { + "smiles": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)COCCCCC)O)O)C(=O)O", + "cid": 52741, + "name": "Compound_52741", + "mw": 458.51 + }, + { + "smiles": "CC1=C(C2=C(C(=C1O)C(=O)C)OC3=CC(=O)C(C(=O)C32)C(=O)C)O", + "cid": 52742, + "name": "Compound_52742", + "mw": 330.29 + }, + { + "smiles": "[B-](F)(F)(F)F.C1=CC=C2C(=C1)C3=C(C=CC=C3OC2=O)[N+]#N", + "cid": 52743, + "name": "Compound_52743", + "mw": 310.02 + }, + { + "smiles": "CCN(CC)CCCN1CCC2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31", + "cid": 52745, + "name": "Compound_52745", + "mw": 372.53 + }, + { + "smiles": "C1CCN(CC1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42", + "cid": 52746, + "name": "Compound_52746", + "mw": 384.55 + }, + { + "smiles": "C1CCN(C1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42", + "cid": 52747, + "name": "Compound_52747", + "mw": 370.52 + }, + { + "smiles": "CNC1CN(C1)C2C3=CC=CC=C3CSC4=C2C=C(C=C4)OC", + "cid": 52748, + "name": "Compound_52748", + "mw": 326.47 + }, + { + "smiles": "C(C(C(C(C(CN=C=S)O)O)O)O)N=C=S", + "cid": 52749, + "name": "Compound_52749", + "mw": 264.33 + }, + { + "smiles": "CC(=O)OC(CN=C=S)C(C(C(CN=C=S)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 52750, + "name": "Compound_52750", + "mw": 432.48 + }, + { + "smiles": "C1=CC=C(C=C1)[NH-].C1=CC=C(C=C1)[NH-].[Hg+2]", + "cid": 52751, + "name": "Compound_52751", + "mw": 384.83 + }, + { + "smiles": "CCC(COCOCC(CC)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 52752, + "name": "Compound_52752", + "mw": 250.25 + }, + { + "smiles": "C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SCSCC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 52753, + "name": "Compound_52753", + "mw": 604.88 + }, + { + "smiles": "CN(C)CNC1=CC=C(C=C1)Cl", + "cid": 52754, + "name": "Compound_52754", + "mw": 184.67 + }, + { + "smiles": "CN(C)C(NC1=CC=CC=C1)(Cl)Cl", + "cid": 52755, + "name": "Compound_52755", + "mw": 219.11 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C[NH+]3C=CN=C3.[Cl-]", + "cid": 52756, + "name": "Compound_52756", + "mw": 272.74 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)CN3C=CN=C3", + "cid": 52757, + "name": "Compound_52757", + "mw": 236.27 + }, + { + "smiles": "C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)CN3C=CN=C3", + "cid": 52758, + "name": "Compound_52758", + "mw": 290.37 + }, + { + "smiles": "CC1=CC(=C(C(=C1C)C(=O)CN2C=CN=C2)C)C", + "cid": 52759, + "name": "Compound_52759", + "mw": 242.32 + }, + { + "smiles": "CC1=C(C(=C(C(=C1C)C)C(=O)CN2C=CN=C2)C)C", + "cid": 52760, + "name": "Compound_52760", + "mw": 256.35 + }, + { + "smiles": "CC1=C(C(=C(C(=C1C(=O)CN2C=CN=C2)C)C)Br)C", + "cid": 52761, + "name": "Compound_52761", + "mw": 321.22 + }, + { + "smiles": "CSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52762, + "name": "Compound_52762", + "mw": 232.31 + }, + { + "smiles": "CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52763, + "name": "Compound_52763", + "mw": 246.33 + }, + { + "smiles": "CCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52764, + "name": "Compound_52764", + "mw": 260.36 + }, + { + "smiles": "CC(C)SC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52765, + "name": "Compound_52765", + "mw": 260.36 + }, + { + "smiles": "CCCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52766, + "name": "Compound_52766", + "mw": 274.39 + }, + { + "smiles": "CC(C)CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2", + "cid": 52767, + "name": "Compound_52767", + "mw": 288.42 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)CN3C=CN=C3", + "cid": 52768, + "name": "Compound_52768", + "mw": 294.38 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=CC(=C2)C(=O)CN3C=CN=C3", + "cid": 52769, + "name": "Compound_52769", + "mw": 294.38 + }, + { + "smiles": "C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)CN3C=CN=C3", + "cid": 52770, + "name": "Compound_52770", + "mw": 294.38 + }, + { + "smiles": "CC(C)(C(C1=CC=C(C=C1)CCC2=CC=CC=C2)O)[NH+]3C=CN=C3.[Cl-]", + "cid": 52771, + "name": "Compound_52771", + "mw": 356.9 + }, + { + "smiles": "CC(C)(C(C1=CC=C(C=C1)CCC2=CC=CC=C2)O)N3C=CN=C3", + "cid": 52772, + "name": "Compound_52772", + "mw": 320.44 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(C[NH+]3C=CN=C3)O.[Cl-]", + "cid": 52773, + "name": "Compound_52773", + "mw": 300.79 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2C(CN3C=CN=C3)O", + "cid": 52774, + "name": "Compound_52774", + "mw": 264.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(C[NH+]3C=CN=C3)O.[Cl-]", + "cid": 52775, + "name": "Compound_52775", + "mw": 300.79 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)C(CN3C=CN=C3)O", + "cid": 52776, + "name": "Compound_52776", + "mw": 264.33 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C[NH+]2C=CN=C2)O.[Cl-]", + "cid": 52777, + "name": "Compound_52777", + "mw": 238.67 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CN2C=CN=C2)O", + "cid": 52778, + "name": "Compound_52778", + "mw": 202.21 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)C[NH+]2C=CN=C2)O)O.[Cl-]", + "cid": 52779, + "name": "Compound_52779", + "mw": 254.67 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O", + "cid": 52780, + "name": "Compound_52780", + "mw": 218.21 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCC2=CC=CC=C2", + "cid": 52782, + "name": "Compound_52782", + "mw": 379.42 + }, + { + "smiles": "CN1CCCCC1CCC2CCC3=CC=CC=C3CC4=CC=CC=C24", + "cid": 52783, + "name": "Compound_52783", + "mw": 333.52 + }, + { + "smiles": "C1=CC=C(C=C1)N(C=O)[Hg]Cl", + "cid": 52786, + "name": "Compound_52786", + "mw": 356.17 + }, + { + "smiles": "CC(C)N[NH3+].[Cl-]", + "cid": 52788, + "name": "Compound_52788", + "mw": 110.59 + }, + { + "smiles": "CC(C)NN", + "cid": 52789, + "name": "Compound_52789", + "mw": 74.13 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)NNC(=O)C2=CC=CC3=CC=CC=C32", + "cid": 52790, + "name": "Compound_52790", + "mw": 320.35 + }, + { + "smiles": "CCC[NH2+]NC1=CC=CC=C1.[Cl-]", + "cid": 52791, + "name": "Compound_52791", + "mw": 186.69 + }, + { + "smiles": "CCCNNC1=CC=CC=C1", + "cid": 52792, + "name": "Compound_52792", + "mw": 150.22 + }, + { + "smiles": "CC1=CN=C(N=C1NN)NN", + "cid": 52794, + "name": "Compound_52794", + "mw": 154.18 + }, + { + "smiles": "CC1=CC(=NC(=N1)NN)NN", + "cid": 52796, + "name": "Compound_52796", + "mw": 154.18 + }, + { + "smiles": "CCCCCN[NH3+].OS(=O)(=O)[O-]", + "cid": 52797, + "name": "Compound_52797", + "mw": 200.26 + }, + { + "smiles": "CCCN[NH3+].OS(=O)(=O)[O-]", + "cid": 52799, + "name": "Compound_52799", + "mw": 172.21 + }, + { + "smiles": "C1=CN=C(N=C1NN)NN", + "cid": 52801, + "name": "Compound_52801", + "mw": 140.15 + }, + { + "smiles": "C1=C(N=C(N=C1NN)NN)NN", + "cid": 52803, + "name": "Compound_52803", + "mw": 170.18 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N[N+](C)(C)C.[I-]", + "cid": 52804, + "name": "Compound_52804", + "mw": 388.21 + }, + { + "smiles": "CC(CC(=O)N)C1=CC(=C(C=C1)OC)OC", + "cid": 52808, + "name": "Compound_52808", + "mw": 223.27 + }, + { + "smiles": "CC(CO)NC(=O)CCC1=CC2=C(C=C1)OCO2", + "cid": 52809, + "name": "Compound_52809", + "mw": 251.28 + }, + { + "smiles": "C1=CC(=CC=C1CCC(=O)NN=C(N)N)C=O", + "cid": 52811, + "name": "Compound_52811", + "mw": 234.26 + }, + { + "smiles": "CC1=C(C=CC(=C1)N(CCCl)CCCl)C2N(CCN2CC3=CC=CC=C3OC)CC4=CC=CC=C4OC", + "cid": 52812, + "name": "Compound_52812", + "mw": 542.55 + }, + { + "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4", + "cid": 52813, + "name": "Compound_52813", + "mw": 334.85 + }, + { + "smiles": "CCCCN1CCN(C1CCC)CCCC", + "cid": 52814, + "name": "Compound_52814", + "mw": 226.41 + }, + { + "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4", + "cid": 52815, + "name": "Compound_52815", + "mw": 369.3 + }, + { + "smiles": "CCN1CCN(C1C2=CC=CC=C2)CC", + "cid": 52816, + "name": "Compound_52816", + "mw": 204.32 + }, + { + "smiles": "C1CN(C(N1C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4", + "cid": 52817, + "name": "Compound_52817", + "mw": 345.4 + }, + { + "smiles": "CC(=O)NC1=NC(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])N1C", + "cid": 52818, + "name": "Compound_52818", + "mw": 288.26 + }, + { + "smiles": "CC[N+](C)(CC)CCO[Si]1(CCCCC1)C2=CC=C(C=C2)Cl.[I-]", + "cid": 52821, + "name": "Compound_52821", + "mw": 467.89 + }, + { + "smiles": "C1CN(CCC12COC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 52823, + "name": "Compound_52823", + "mw": 353.44 + }, + { + "smiles": "COC1=CC=CC2=C1OCC23CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 52824, + "name": "Compound_52824", + "mw": 419.92 + }, + { + "smiles": "COC1=CC=CC2=C1OCC23CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 52825, + "name": "Compound_52825", + "mw": 383.46 + }, + { + "smiles": "COC1C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4O1.C(=O)(C(=O)[O-])O", + "cid": 52826, + "name": "Compound_52826", + "mw": 473.5 + }, + { + "smiles": "COC1C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4O1", + "cid": 52827, + "name": "Compound_52827", + "mw": 383.46 + }, + { + "smiles": "C1CN(CCC1(CO)C2=CC=CC=C2O)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 52828, + "name": "Compound_52828", + "mw": 371.45 + }, + { + "smiles": "COC1=CC=CC(=C1O)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)CO", + "cid": 52829, + "name": "Compound_52829", + "mw": 401.48 + }, + { + "smiles": "CCCCCCCCC1=CC(=C(C(=C1)Cl)O)Cl", + "cid": 52833, + "name": "Compound_52833", + "mw": 275.22 + }, + { + "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCCCCCC", + "cid": 52834, + "name": "Compound_52834", + "mw": 607.06 + }, + { + "smiles": "CCCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCCCC", + "cid": 52835, + "name": "Compound_52835", + "mw": 550.96 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=N)[NH+](C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]", + "cid": 52836, + "name": "Compound_52836", + "mw": 364.47 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=N)N(C)C", + "cid": 52837, + "name": "Compound_52837", + "mw": 192.26 + }, + { + "smiles": "C1C(COC(O1)C2=CC=CC=C2)(CNCC3=CC=CC=C3)N", + "cid": 52838, + "name": "Compound_52838", + "mw": 298.39 + }, + { + "smiles": "C1C(COC(O1)C2=CC=C(C=C2)Cl)N", + "cid": 52839, + "name": "Compound_52839", + "mw": 213.66 + }, + { + "smiles": "CCC1(COC(OC1)C2=CC=C(C=C2)Cl)N", + "cid": 52840, + "name": "Compound_52840", + "mw": 241.72 + }, + { + "smiles": "CC1(COCOC1)N=CC2=CC=CC=C2", + "cid": 52841, + "name": "Compound_52841", + "mw": 205.26 + }, + { + "smiles": "CC[NH+](CC)CC1COC(O1)(CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]", + "cid": 52842, + "name": "Compound_52842", + "mw": 375.94 + }, + { + "smiles": "CCN(CC)CC1COC(O1)(CC2=CC=CC=C2)CC3=CC=CC=C3", + "cid": 52843, + "name": "Compound_52843", + "mw": 339.48 + }, + { + "smiles": "CC[NH+](CC)CC1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 52844, + "name": "Compound_52844", + "mw": 347.89 + }, + { + "smiles": "CCN(CC)CC1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52845, + "name": "Compound_52845", + "mw": 311.43 + }, + { + "smiles": "CC1(OCC(O1)CSC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)C", + "cid": 52846, + "name": "Compound_52846", + "mw": 396.55 + }, + { + "smiles": "CC1COC(O1)C(C)CC2=CC=C(C=C2)C(C)C", + "cid": 52847, + "name": "Compound_52847", + "mw": 248.37 + }, + { + "smiles": "C1C(OC(O1)C2=CC=C(C=C2)Cl)CO", + "cid": 52848, + "name": "Compound_52848", + "mw": 214.65 + }, + { + "smiles": "[B-](F)(F)(F)F.CCCCC[NH2+]CCCCC", + "cid": 52849, + "name": "Compound_52849", + "mw": 245.11 + }, + { + "smiles": "CCCCCCCCCCCCCCSCCSCCCCCCCCCCCCCC", + "cid": 52850, + "name": "Compound_52850", + "mw": 486.96 + }, + { + "smiles": "CCCCCCCCCCSCCCCCSCCCCCCCCCC", + "cid": 52851, + "name": "Compound_52851", + "mw": 416.83 + }, + { + "smiles": "CCCCOP(=O)(C(CCC)OP1SCCS1)OCCCC", + "cid": 52852, + "name": "Compound_52852", + "mw": 388.47 + }, + { + "smiles": "CCCCN(CCCC)P1SCCS1", + "cid": 52853, + "name": "Compound_52853", + "mw": 251.4 + }, + { + "smiles": "CC1=[NH+]C=C2CSSCC2=C1O.[Cl-]", + "cid": 52854, + "name": "Compound_52854", + "mw": 235.76 + }, + { + "smiles": "CC1=NC=C2CSSCC2=C1O", + "cid": 52855, + "name": "Compound_52855", + "mw": 199.3 + }, + { + "smiles": "CC1=CC=C(C=C1)C2OCC(CO2)O", + "cid": 52856, + "name": "Compound_52856", + "mw": 194.23 + }, + { + "smiles": "CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCC", + "cid": 52857, + "name": "Compound_52857", + "mw": 494.85 + }, + { + "smiles": "CCCC[Sn]CCCC.CCCC[Sn]CCCC.C1=C(C(=CC(=C1Cl)Cl)Cl)O.C1=C(C(=CC(=C1Cl)Cl)Cl)O.O", + "cid": 52858, + "name": "Compound_52858", + "mw": 878.8 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5F", + "cid": 52859, + "name": "Compound_52859", + "mw": 270.31 + }, + { + "smiles": "CCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCC", + "cid": 52860, + "name": "Compound_52860", + "mw": 438.74 + }, + { + "smiles": "C[N+]1=C(NC2=CC=CC=C21)SC.[Cl-]", + "cid": 52861, + "name": "Compound_52861", + "mw": 214.72 + }, + { + "smiles": "C[N+]1=C(NC2=CC(=C(C=C21)OC)OC)SC.[Cl-]", + "cid": 52863, + "name": "Compound_52863", + "mw": 274.77 + }, + { + "smiles": "CN(C)CCCSC1=NC2=CC(=C(C=C2N1)OC)OC", + "cid": 52865, + "name": "Compound_52865", + "mw": 295.41 + }, + { + "smiles": "CCOC1=C(N=CC=C1)[N+](=O)[O-]", + "cid": 52866, + "name": "Compound_52866", + "mw": 168.15 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C=NCCCCCCN=CC2=CC(=CC=C2)Cl", + "cid": 52867, + "name": "Compound_52867", + "mw": 361.32 + }, + { + "smiles": "C1OC2=CC=CC(=C2O1)C=NCCCCCCN=CC3=C4C(=CC=C3)OCO4", + "cid": 52868, + "name": "Compound_52868", + "mw": 380.44 + }, + { + "smiles": "CCCCC(CC)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 52869, + "name": "Compound_52869", + "mw": 279.85 + }, + { + "smiles": "CCCCC(CC)C(=O)OCCN(CC)CC", + "cid": 52870, + "name": "Compound_52870", + "mw": 243.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C(CCC(C)C)C1=CC=CC=C1.[Cl-]", + "cid": 52871, + "name": "Compound_52871", + "mw": 341.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(CCC(C)C)C1=CC=CC=C1", + "cid": 52872, + "name": "Compound_52872", + "mw": 305.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C=CC(=O)CCC(=O)O", + "cid": 52873, + "name": "Compound_52873", + "mw": 254.28 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)CCC(=O)O", + "cid": 52874, + "name": "Compound_52874", + "mw": 249.22 + }, + { + "smiles": "CC(C)(C)CC(C=CC1=C(C2=C(C=C1)OCO2)Cl)O", + "cid": 52875, + "name": "Compound_52875", + "mw": 282.77 + }, + { + "smiles": "CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2Cl)Cl)C3=CC=C(C=C3)C", + "cid": 52876, + "name": "Compound_52876", + "mw": 349.22 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(CC(C)C)C2CCCCC2", + "cid": 52877, + "name": "Compound_52877", + "mw": 337.51 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C)C2CCCCC2", + "cid": 52878, + "name": "Compound_52878", + "mw": 295.43 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCSC3", + "cid": 52879, + "name": "Compound_52879", + "mw": 367.56 + }, + { + "smiles": "C1CCC(CC1)C2(C(=O)NC(=O)N2)C3CCSC3", + "cid": 52880, + "name": "Compound_52880", + "mw": 268.38 + }, + { + "smiles": "C1CCC(CC1)C2(C(=O)NC(=O)N2)C3CCCCC3", + "cid": 52881, + "name": "Compound_52881", + "mw": 264.37 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCCCC3", + "cid": 52882, + "name": "Compound_52882", + "mw": 363.55 + }, + { + "smiles": "CCN(CC)CCCN1C(=O)C(NC1=O)(C2CCCCC2)C3CCCCC3", + "cid": 52883, + "name": "Compound_52883", + "mw": 377.57 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC(=CC=C3)F", + "cid": 52884, + "name": "Compound_52884", + "mw": 308.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)NNC(=O)C3=CC=C(C=C3)F", + "cid": 52885, + "name": "Compound_52885", + "mw": 308.31 + }, + { + "smiles": "C1CN(C=N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 52886, + "name": "Compound_52886", + "mw": 265.36 + }, + { + "smiles": "CCCCCCCCCC1=NC(CN1C(C)C)(C)C", + "cid": 52887, + "name": "Compound_52887", + "mw": 266.47 + }, + { + "smiles": "CCCCCCCCCCCC1=NC(CN1C(C)C)(C)C", + "cid": 52888, + "name": "Compound_52888", + "mw": 294.53 + }, + { + "smiles": "CCCCCCCCCC1=NC(CN1C2=CC=CC=C2)(C)C", + "cid": 52889, + "name": "Compound_52889", + "mw": 300.49 + }, + { + "smiles": "CCCCCCCCCC1=NC(CN1CCO)(C)C", + "cid": 52890, + "name": "Compound_52890", + "mw": 268.44 + }, + { + "smiles": "CCCCCCCCCC1=NC(CN1C(C)(C)CO)(C)C", + "cid": 52891, + "name": "Compound_52891", + "mw": 296.5 + }, + { + "smiles": "CCCCCCCCCC1=NC(CN1CC(C)O)(C)C", + "cid": 52892, + "name": "Compound_52892", + "mw": 282.47 + }, + { + "smiles": "CCCCCCCCCCCC1=NC(CN1CC(C)O)(C)C", + "cid": 52893, + "name": "Compound_52893", + "mw": 310.53 + }, + { + "smiles": "C1CN=C([NH2+]1)CC2=CNC3=CC=CC=C32.[Cl-]", + "cid": 52894, + "name": "Compound_52894", + "mw": 235.72 + }, + { + "smiles": "C1CN=C(N1)SCC(=O)C2=CC=CC=C2", + "cid": 52896, + "name": 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"CCSC1=C(C=[NH+]C=C1)C(=O)O.[Br-]", + "cid": 52912, + "name": "Compound_52912", + "mw": 264.14 + }, + { + "smiles": "CCSC1=C(C=NC=C1)C(=O)O", + "cid": 52913, + "name": "Compound_52913", + "mw": 183.23 + }, + { + "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)CCCCCCCCC(=O)N", + "cid": 52914, + "name": "Compound_52914", + "mw": 521.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCCCCCC(=O)N", + "cid": 52915, + "name": "Compound_52915", + "mw": 425.58 + }, + { + "smiles": "CCCCCCCCC(=O)NC1=NC=NC2=C1NC=N2", + "cid": 52916, + "name": "Compound_52916", + "mw": 275.36 + }, + { + "smiles": "C1CC2CC1CC2[NH2+]C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.[Cl-]", + "cid": 52917, + "name": "Compound_52917", + "mw": 348.32 + }, + { + "smiles": "C1CC2CC1CC2NC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", + "cid": 52918, + "name": "Compound_52918", + "mw": 311.86 + }, + { + "smiles": "CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl", + "cid": 52919, + "name": 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"smiles": "CCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", + "cid": 52929, + "name": "Compound_52929", + "mw": 259.28 + }, + { + "smiles": "CCCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", + "cid": 52930, + "name": "Compound_52930", + "mw": 273.31 + }, + { + "smiles": "CCCCOC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", + "cid": 52931, + "name": "Compound_52931", + "mw": 287.34 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=C(C=C(C=C1)OC)C(=O)OC", + "cid": 52932, + "name": "Compound_52932", + "mw": 273.31 + }, + { + "smiles": "CC(C)OC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N(C)C", + "cid": 52933, + "name": "Compound_52933", + "mw": 301.36 + }, + { + "smiles": "CC(C)OC(=O)C1=C(C=CC(=C1)OC)S(=O)(=O)N", + "cid": 52934, + "name": "Compound_52934", + "mw": 273.31 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC(C)C", + "cid": 52935, + "name": "Compound_52935", + "mw": 301.36 + }, + { + "smiles": "CC1=C(C2=C(O1)C=CC(=C2CN(C)C)O)C3=CC=C(C=C3)Cl", + "cid": 52936, + "name": "Compound_52936", + "mw": 315.8 + }, + { + "smiles": "CC1=C(C2=C(O1)C(=C(C=C2)O)C[NH+](C)C)C3=CC=C(C=C3)Cl.[Cl-]", + "cid": 52937, + "name": "Compound_52937", + "mw": 352.26 + }, + { + "smiles": "CC1=C(C2=C(O1)C(=C(C=C2)O)CN(C)C)C3=CC=C(C=C3)Cl", + "cid": 52938, + "name": "Compound_52938", + "mw": 315.8 + }, + { + "smiles": "CCCCOC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC(C)C", + "cid": 52939, + "name": "Compound_52939", + "mw": 315.39 + }, + { + "smiles": "CN1C2CCC1C(C(C2)C3=CC=CC=C3)C(=O)OC", + "cid": 52940, + "name": "Compound_52940", + "mw": 259.35 + }, + { + "smiles": "C1=CC(=C(C2=NC3=C(C=CC(=C3I)N)C=C21)I)N", + "cid": 52941, + "name": "Compound_52941", + "mw": 461.04 + }, + { + "smiles": "C1=CC=[N+](C=C1)[O-].C1=CC=[N+](C=C1)[O-].C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 52942, + "name": "Compound_52942", + "mw": 334.06 + }, + { + "smiles": "CCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52943, + "name": "Compound_52943", + "mw": 232.24 + }, + { + "smiles": "CCCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52944, + "name": "Compound_52944", + "mw": 246.27 + }, + { + "smiles": "CCCCNC(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52945, + "name": "Compound_52945", + "mw": 260.29 + }, + { + "smiles": "CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52946, + "name": "Compound_52946", + "mw": 260.29 + }, + { + "smiles": "CNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52947, + "name": "Compound_52947", + "mw": 246.27 + }, + { + "smiles": "CCCCNC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O", + "cid": 52948, + "name": "Compound_52948", + "mw": 288.35 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)[As](=O)(O)O)Cl", + "cid": 52949, + "name": "Compound_52949", + "mw": 355.61 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C(Cl)Cl)[As](=O)(O)O", + "cid": 52950, + "name": "Compound_52950", + "mw": 327.98 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCCl)[As](=O)(O)O", + "cid": 52951, + "name": "Compound_52951", + "mw": 307.56 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCCCl)[As](=O)(O)O", + "cid": 52952, + "name": "Compound_52952", + "mw": 321.59 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)C2=C(C=C(C=C2)Cl)Cl)[As](=O)(O)O", + "cid": 52953, + "name": "Compound_52953", + "mw": 390.05 + }, + { + "smiles": "C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)[As](=O)(O)O)Cl", + "cid": 52954, + "name": "Compound_52954", + "mw": 369.64 + }, + { + "smiles": "CCOC(=O)N1C2=C(C=C(C=C2)Br)OC1=O", + "cid": 52955, + "name": "Compound_52955", + "mw": 286.08 + }, + { + "smiles": "C1(=NN=C(S1)S(=O)(=O)N)NC(=O)C(=O)N", + "cid": 52956, + "name": "Compound_52956", + "mw": 251.25 + }, + { + "smiles": "CCCNC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", + "cid": 52957, + "name": "Compound_52957", + "mw": 293.33 + }, + { + "smiles": "CC(C)NC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", + "cid": 52958, + "name": "Compound_52958", + "mw": 293.33 + }, + { + "smiles": "CCCCNC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N", + "cid": 52959, + "name": "Compound_52959", + "mw": 307.36 + }, + { + "smiles": "COC1=CC=CC=C1C2=CC=CC3=C2C[NH2+]CC3.[Cl-]", + "cid": 52960, + "name": "Compound_52960", + "mw": 275.78 + }, + { + "smiles": "COC1=CC=CC=C1C2=CC=CC3=C2CNCC3", + "cid": 52961, + "name": "Compound_52961", + "mw": 239.32 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C(=CC=C2)C3=CC=CC=C3OC.[Cl-]", + "cid": 52962, + "name": "Compound_52962", + "mw": 289.81 + }, + { + "smiles": "CN1CCC2=C(C1)C(=CC=C2)C3=CC=CC=C3OC", + "cid": 52963, + "name": "Compound_52963", + "mw": 253.34 + }, + { + "smiles": "C[NH+]1CCC2=C(C1)C(=CC=C2)C3=CC(=CC=C3)OC.[Cl-]", + "cid": 52964, + "name": "Compound_52964", + "mw": 289.81 + }, + { + "smiles": "CN1CCC2=C(C1)C(=CC=C2)C3=CC(=CC=C3)OC", + "cid": 52965, + "name": "Compound_52965", + "mw": 253.34 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN(C)C.Cl", + "cid": 52970, + "name": "Compound_52970", + "mw": 266.77 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)NC=C2CCN(C)C", + "cid": 52971, + "name": "Compound_52971", + "mw": 230.31 + }, + { + "smiles": "C1=CC(=CC=C1CN[NH3+])C(F)(F)F.[Cl-]", + "cid": 52972, + "name": "Compound_52972", + "mw": 226.63 + }, + { + "smiles": "C1=CC(=CC=C1CNN)C(F)(F)F", + "cid": 52973, + "name": "Compound_52973", + "mw": 190.17 + }, + { + "smiles": "C[NH+](C)C1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC.[Br-]", + "cid": 52974, + "name": "Compound_52974", + "mw": 403.32 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC", + "cid": 52975, + "name": "Compound_52975", + "mw": 322.41 + }, + { + "smiles": "B(O)(O)OCCCCCCCCC", + "cid": 52976, + "name": "Compound_52976", + "mw": 188.08 + }, + { + "smiles": "CC[N+](C)(CC)CC[NH+](CC1=C(C=CC=N1)OC(=O)N(C)C)C2=CC=CC=C2.C[O-].[Br-]", + "cid": 52977, + "name": "Compound_52977", + "mw": 497.48 + }, + { + "smiles": "CCC(C)[NH2+]CC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 52979, + "name": "Compound_52979", + "mw": 286.8 + }, + { + "smiles": "CCC(C)NCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 52980, + "name": "Compound_52980", + "mw": 250.34 + }, + { + "smiles": "CC1C2(CCCC(C2)[NH+]1C)C3=CC(=CC=C3)OC(=O)C4=CN=CC=C4.[Br-]", + "cid": 52981, + "name": "Compound_52981", + "mw": 417.35 + }, + { + "smiles": "CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C4=CN=CC=C4", + "cid": 52982, + "name": "Compound_52982", + "mw": 336.44 + }, + { + "smiles": "CCC1COCOC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 52989, + "name": "Compound_52989", + "mw": 385.91 + }, + { + "smiles": "CCC1COCOC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 52990, + "name": "Compound_52990", + "mw": 349.45 + }, + { + "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)F.[Cl-]", + "cid": 52991, + "name": "Compound_52991", + "mw": 480.0 + }, + { + "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)F", + "cid": 52992, + "name": "Compound_52992", + "mw": 443.53 + }, + { + "smiles": "CCC1COC(OC12CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl.[Cl-]", + "cid": 52993, + "name": "Compound_52993", + "mw": 496.45 + }, + { + "smiles": "CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl", + "cid": 52994, + "name": "Compound_52994", + "mw": 459.99 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C(=O)OCCN(CC)CC.[Cl-]", + "cid": 52995, + "name": "Compound_52995", + "mw": 503.08 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1C2=CC=CC=C2C(C3=CC=CC=C13)C(=O)OCCN(CC)CC", + "cid": 52996, + "name": "Compound_52996", + "mw": 466.62 + }, + { + "smiles": "CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C", + "cid": 52997, + "name": "Compound_52997", + "mw": 364.38 + }, + { + "smiles": "CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)C", + "cid": 52998, + "name": "Compound_52998", + "mw": 350.36 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC", + "cid": 52999, + "name": "Compound_52999", + "mw": 381.37 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2.Cl", + "cid": 53000, + "name": "Compound_53000", + "mw": 268.7 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2", + "cid": 53001, + "name": "Compound_53001", + "mw": 232.24 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3.[Cl-]", + "cid": 53002, + "name": "Compound_53002", + "mw": 360.84 + }, + { + "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3", + "cid": 53003, + "name": "Compound_53003", + "mw": 324.38 + }, + { + "smiles": "C1CN(CCN1CC2=CC3=C(C=C2)C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=C(C=C6)Cl)C7=CC=CC=C7", + "cid": 53004, + "name": "Compound_53004", + "mw": 577.17 + }, + { + "smiles": "CN(C)CC1=C(C=CC2=C1C(=C(O2)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5)O", + "cid": 53005, + "name": "Compound_53005", + "mw": 441.58 + }, + { + "smiles": "C1CN(CCN1CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O)C7=CC=CC=C7", + "cid": 53006, + "name": "Compound_53006", + "mw": 558.73 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O.O", + "cid": 53007, + "name": "Compound_53007", + "mw": 499.66 + }, + { + "smiles": "C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O", + "cid": 53008, + "name": "Compound_53008", + "mw": 481.64 + }, + { + "smiles": "CC1CCC2=C(C1C)C3=C(C=C2)C4=C(C=C3)C5=CC=CC=C5C=C4", + "cid": 53009, + "name": "Compound_53009", + "mw": 310.44 + }, + { + "smiles": "CC1CCC2=C(C1C)C3=C(C=C2)C4=CC=CC(=C4C=C3)C", + "cid": 53010, + "name": "Compound_53010", + "mw": 274.41 + }, + { + "smiles": "COC(=O)CC1=C(N=C(S1)NC(=O)C=CC(=O)O)C2=CC=C(C=C2)Cl", + "cid": 53011, + "name": "Compound_53011", + "mw": 380.81 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC(=C(S1)CCCl)C.[Cl-]", + "cid": 53013, + "name": "Compound_53013", + "mw": 329.36 + }, + { + "smiles": "CCN(CC)CCSC1=NC(=C(S1)CCCl)C", + "cid": 53014, + "name": "Compound_53014", + "mw": 292.9 + }, + { + "smiles": "CC1=[N+](C2=CC=CC=C2N1)CC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 53015, + "name": "Compound_53015", + "mw": 293.2 + }, + { + "smiles": "CC(=NNC1=CC=C(C=C1)Br)Cl", + "cid": 53017, + "name": "Compound_53017", + "mw": 247.52 + }, + { + "smiles": "C1=CC(=CN=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])Br", + "cid": 53018, + "name": "Compound_53018", + "mw": 321.13 + }, + { + "smiles": "C1=CC=C(C=C1)NNC(=O)C2=CC(=CC=C2)I", + "cid": 53019, + "name": "Compound_53019", + "mw": 338.15 + }, + { + "smiles": "CCCC(=O)NNC1=CC=C(C=C1)Br", + "cid": 53020, + "name": "Compound_53020", + "mw": 257.13 + }, + { + "smiles": "CC(C)CC(=O)NNC1=CC=C(C=C1)Br", + "cid": 53021, + "name": "Compound_53021", + "mw": 271.16 + }, + { + "smiles": "C[C@@H]1CC2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3OC)OC)C)C(=C)C(=O)O2", + "cid": 53022, + "name": "Compound_53022", + "mw": 310.39 + }, + { + "smiles": "CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl", + "cid": 53023, + "name": "Compound_53023", + "mw": 258.62 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]", + "cid": 53024, + "name": "Compound_53024", + "mw": 619.6 + }, + { + "smiles": "CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O", + "cid": 53025, + "name": "Compound_53025", + "mw": 575.63 + }, + { + "smiles": "CC(C)(C(=O)N[C@@H](CS)C(=O)O)SC", + "cid": 53027, + "name": "Compound_53027", + "mw": 237.35 + }, + { + "smiles": "C[N+]1=C(C2=CC(=C(C=C2CC1)OC)OC)CC3=CC(=C(C=C3I)OC)OC.[I-]", + "cid": 53028, + "name": "Compound_53028", + "mw": 609.24 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCF)C2=CC=CC=C2.[Cl-]", + "cid": 53030, + "name": "Compound_53030", + "mw": 315.82 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCF)C2=CC=CC=C2", + "cid": 53031, + "name": "Compound_53031", + "mw": 279.35 + }, + { + "smiles": "C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.O", + "cid": 53032, + "name": "Compound_53032", + "mw": 317.37 + }, + { + "smiles": "C1=CC2=C3C(=C1)[C@@H]4[C@@H](O4)C5=C3C(=CC6=C5[C@@H]([C@H](C=C6)O)O)C=C2", + "cid": 53033, + "name": "Compound_53033", + "mw": 302.33 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 53034, + "name": "Compound_53034", + "mw": 300.27 + }, + { + "smiles": "C1=CC(=CC=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl", + "cid": 53035, + "name": "Compound_53035", + "mw": 291.99 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 53036, + "name": "Compound_53036", + "mw": 326.44 + }, + { + "smiles": "C1=C(C=C(C=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 53037, + "name": "Compound_53037", + "mw": 360.88 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", + "cid": 53038, + "name": "Compound_53038", + "mw": 395.33 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", + "cid": 53039, + "name": "Compound_53039", + "mw": 395.33 + }, + { + "smiles": "CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CNC(=O)C3=CC=CC=C3CC(=O)O", + "cid": 53040, + "name": "Compound_53040", + "mw": 407.47 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NC=O.Cl", + "cid": 53041, + "name": "Compound_53041", + "mw": 215.72 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NC=O", + "cid": 53042, + "name": "Compound_53042", + "mw": 179.26 + }, + { + "smiles": "CCOC(=O)NC1C2CC3CC(C2)CC1C3.Cl", + "cid": 53043, + "name": "Compound_53043", + "mw": 259.78 + }, + { + "smiles": "CCOC(=O)NC1C2CC3CC(C2)CC1C3", + "cid": 53044, + "name": "Compound_53044", + "mw": 223.32 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4.Cl", + "cid": 53045, + "name": "Compound_53045", + "mw": 291.82 + }, + { + "smiles": "C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4", + "cid": 53046, + "name": "Compound_53046", + "mw": 255.36 + }, + { + "smiles": "CN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=CC=C4.Cl", + "cid": 53047, + "name": "Compound_53047", + "mw": 305.85 + }, + { + "smiles": "CN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=CC=C4", + "cid": 53048, + "name": "Compound_53048", + "mw": 269.39 + }, + { + "smiles": "CCC1=CC2=C(C=C1OC)OC=C(C2=O)C3=CSC(=N3)C", + "cid": 53049, + "name": "Compound_53049", + "mw": 301.37 + }, + { + "smiles": "C1C(N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 53050, + "name": "Compound_53050", + "mw": 252.32 + }, + { + "smiles": "CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2", + "cid": 53051, + "name": "Compound_53051", + "mw": 423.62 + }, + { + "smiles": "CC[NH+](CC)CCOCCN1C(=NC=C1[N+](=O)[O-])C.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O", + "cid": 53052, + "name": "Compound_53052", + "mw": 462.46 + }, + { + "smiles": "CCN(CC)CCOCCN1C(=NC=C1[N+](=O)[O-])C", + "cid": 53053, + "name": "Compound_53053", + "mw": 270.33 + }, + { + "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)OC(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)Cl", + "cid": 53054, + "name": "Compound_53054", + "mw": 488.24 + }, + { + "smiles": "CC(C)OC(=O)NCN(CC1=CC=CC=C1)N=O", + "cid": 53055, + "name": "Compound_53055", + "mw": 251.29 + }, + { + "smiles": "C1=C(C=C(C(=C1I)OCC(=O)O)I)I", + "cid": 53057, + "name": "Compound_53057", + "mw": 529.84 + }, + { + "smiles": "CCC1(C=C(C(=O)N(C1=O)CCN2CCOCC2)COC(=O)C3=CC(=C(C(=C3)OC)OC)OC)CC", + "cid": 53066, + "name": "Compound_53066", + "mw": 504.58 + }, + { + "smiles": "C[NH+]1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO.[Cl-]", + "cid": 53067, + "name": "Compound_53067", + "mw": 421.92 + }, + { + "smiles": "CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO", + "cid": 53068, + "name": "Compound_53068", + "mw": 385.46 + }, + { + "smiles": "C[NH+]1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CNC(=O)C5=CC=CC=C5.[Cl-]", + "cid": 53069, + "name": "Compound_53069", + "mw": 525.05 + }, + { + "smiles": "CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CNC(=O)C5=CC=CC=C5", + "cid": 53070, + "name": "Compound_53070", + "mw": 488.58 + }, + { + "smiles": "CC1=C2C3=C(C4=CC(=C(C=C14)OC)OC)C(=C(C=C3CC[NH+]2C)OC)OC.[Cl-]", + "cid": 53072, + "name": "Compound_53072", + "mw": 403.91 + }, + { + "smiles": "CC1=C2C3=C(C4=CC(=C(C=C14)OC)OC)C(=C(C=C3CCN2C)OC)OC", + "cid": 53073, + "name": "Compound_53073", + "mw": 367.45 + }, + { + "smiles": "B1(OCP(=S)(CO1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 53074, + "name": "Compound_53074", + "mw": 288.12 + }, + { + "smiles": "CCC[C@@]1(CCN(C[C@@H]1C)C)C2=CC(=CC=C2)O.Cl", + "cid": 53076, + "name": "Compound_53076", + "mw": 283.84 + }, + { + "smiles": "CCC[C@@]1(CCN(C[C@@H]1C)C)C2=CC(=CC=C2)O", + "cid": 53077, + "name": "Compound_53077", + "mw": 247.38 + }, + { + "smiles": "CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br", + "cid": 53079, + "name": "Compound_53079", + "mw": 312.25 + }, + { + "smiles": "CC(=O)C1OC2=C(O1)C(=O)OC2C(CO)O", + "cid": 53080, + "name": "Compound_53080", + "mw": 230.17 + }, + { + "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C.C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl", + "cid": 53081, + "name": "Compound_53081", + "mw": 646.0 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NNC(=O)N(CCCl)N=O", + "cid": 53082, + "name": "Compound_53082", + "mw": 314.73 + }, + { + "smiles": "CCCCCC=CC#CCC", + "cid": 53083, + "name": "Compound_53083", + "mw": 150.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C", + "cid": 53084, + "name": "Compound_53084", + "mw": 263.38 + }, + { + "smiles": "CC(=O)N(CC[NH+](C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", + "cid": 53085, + "name": "Compound_53085", + "mw": 357.89 + }, + { + "smiles": "CC(=O)N(CCN(C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 53086, + "name": "Compound_53086", + "mw": 321.42 + }, + { + "smiles": "CN(CCCN1CCN(CC1)CC2=CC=CC=C2)N3C=C(C4=CC=CC=C43)C5=CC=CC=C5.Cl.Cl", + "cid": 53087, + "name": "Compound_53087", + "mw": 511.54 + }, + { + "smiles": "CN(CCCN1CCN(CC1)CC2=CC=CC=C2)N3C=C(C4=CC=CC=C43)C5=CC=CC=C5", + "cid": 53088, + "name": "Compound_53088", + "mw": 438.62 + }, + { + "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 53089, + "name": "Compound_53089", + "mw": 423.43 + }, + { + "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 53090, + "name": "Compound_53090", + "mw": 350.51 + }, + { + "smiles": "C[NH+](C)CCN(CC[NH+](C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 53091, + "name": "Compound_53091", + "mw": 457.88 + }, + { + "smiles": "CN(C)CCN(CCN(C)C)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 53092, + "name": "Compound_53092", + "mw": 384.96 + }, + { + "smiles": "CC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[I-].[I-]", + "cid": 53093, + "name": "Compound_53093", + "mw": 690.5 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 53095, + "name": "Compound_53095", + "mw": 497.53 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)F)C3=CC=CC=C3", + "cid": 53096, + "name": "Compound_53096", + "mw": 424.61 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 53097, + "name": "Compound_53097", + "mw": 493.57 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=CC=C3", + "cid": 53098, + "name": "Compound_53098", + "mw": 420.65 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]", + "cid": 53099, + "name": "Compound_53099", + "mw": 528.01 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)C)C3=CC=C(C=C3)Cl", + "cid": 53100, + "name": "Compound_53100", + "mw": 455.09 + }, + { + "smiles": "CC[NH+](CC)CCN(CC[NH+](CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)C.[Cl-].[Cl-]", + "cid": 53101, + "name": "Compound_53101", + "mw": 528.01 + }, + { + "smiles": "CCN(CC)CCN(CCN(CC)CC)N1C=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)C", + "cid": 53102, + "name": "Compound_53102", + "mw": 455.09 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCC[NH+](C)C)CCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 53103, + "name": "Compound_53103", + "mw": 465.51 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(CCCN(C)C)CCCN(C)C", + "cid": 53104, + "name": "Compound_53104", + "mw": 392.59 + }, + { + "smiles": "C[NH+](C)CCNN1C=C(C2=CC=CC=C21)C3=CC=CC=C3.[Cl-]", + "cid": 53105, + "name": "Compound_53105", + "mw": 315.85 + }, + { + "smiles": "CN(C)CCNN1C=C(C2=CC=CC=C21)C3=CC=CC=C3", + "cid": 53106, + "name": "Compound_53106", + "mw": 279.39 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(C)CC[NH+](C)C.[Cl-]", + "cid": 53107, + "name": "Compound_53107", + "mw": 343.9 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C=C2C3=CC=CC=C3)N(C)CCN(C)C", + "cid": 53108, + "name": "Compound_53108", + "mw": 307.44 + }, + { + "smiles": "CC1=CC(=C2C=C(C=CC2=N1)OC)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)Cl", + "cid": 53109, + "name": "Compound_53109", + "mw": 430.89 + }, + { + "smiles": "CC1=CC2=NC(=CC(=C2C=C1)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)NC(=O)C)C", + "cid": 53110, + "name": "Compound_53110", + "mw": 437.5 + }, + { + "smiles": "CC1=CC(=C2C=C(C=CC2=N1)Cl)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)NC(=O)C", + "cid": 53111, + "name": "Compound_53111", + "mw": 457.92 + }, + { + "smiles": "CC1=CC2=C(C=C(N=C2C=C1)C)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)N(C)C", + "cid": 53112, + "name": "Compound_53112", + "mw": 423.52 + }, + { + "smiles": "CC1=CC2=C(C=C(N=C2C=C1)C)OC(=O)C3=CC=CC=C3N=CC4=CC=C(C=C4)Cl", + "cid": 53113, + "name": "Compound_53113", + "mw": 414.89 + }, + { + "smiles": "COC(=O)CSCSP(=O)(C)OC", + "cid": 53114, + "name": "Compound_53114", + "mw": 244.27 + }, + { + "smiles": "CCOP(=O)(C)SCSCC(=O)OC", + "cid": 53115, + "name": "Compound_53115", + "mw": 258.3 + }, + { + "smiles": "CCOC(=O)CSCSP(=O)(C)OCC", + "cid": 53116, + "name": "Compound_53116", + "mw": 272.33 + }, + { + "smiles": "CCOP(=O)(C)SCSCC(=O)OCC(C)C", + "cid": 53117, + "name": "Compound_53117", + "mw": 300.38 + }, + { + "smiles": "CCCOP(=O)(C)SCSCC(=O)OC", + "cid": 53118, + "name": "Compound_53118", + "mw": 272.33 + }, + { + "smiles": "CCCCOP(=O)(C)SCSCC(=O)OC", + "cid": 53119, + "name": "Compound_53119", + "mw": 286.36 + }, + { + "smiles": "CC(C)COP(=O)(C)SCSCC(=O)OC", + "cid": 53120, + "name": "Compound_53120", + "mw": 286.36 + }, + { + "smiles": "CC(C)COC(=O)CSCSP(=O)(C)OCC(C)C", + "cid": 53121, + "name": "Compound_53121", + "mw": 328.44 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]", + "cid": 53122, + "name": "Compound_53122", + "mw": 251.29 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)Cl.[Cl-]", + "cid": 53123, + "name": "Compound_53123", + "mw": 277.2 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)Cl", + "cid": 53124, + "name": "Compound_53124", + "mw": 240.73 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-].[Cl-]", + "cid": 53125, + "name": "Compound_53125", + "mw": 287.75 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C1=CC=C(C=C1)Cl.[Cl-]", + "cid": 53126, + "name": "Compound_53126", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C1=CC=C(C=C1)Cl", + "cid": 53127, + "name": "Compound_53127", + "mw": 254.76 + }, + { + "smiles": "CCCCOC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)OC1C(C(OC(C1O)CO)O)NC(=O)C", + "cid": 53128, + "name": "Compound_53128", + "mw": 548.59 + }, + { + "smiles": "CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O", + "cid": 53130, + "name": "Compound_53130", + "mw": 612.65 + }, + { + "smiles": "CC1(C2CC=C(C1C2)CCOCC3=CC=CC=C3)C", + "cid": 53131, + "name": "Compound_53131", + "mw": 256.39 + }, + { + "smiles": "BC(=O)[O-].[NH4+]", + "cid": 53132, + "name": "Compound_53132", + "mw": 74.88 + }, + { + "smiles": "CCC(=C(CC)C1=CC=C(C=C1)OC)CC2=CC=C(C=C2)OC", + "cid": 53135, + "name": "Compound_53135", + "mw": 310.44 + }, + { + "smiles": "C[N+](C)(C)CCOCCCl.[O-]Cl(=O)(=O)=O", + "cid": 53136, + "name": "Compound_53136", + "mw": 266.12 + }, + { + "smiles": "C[N+](C)(C)CCOCCBr.[Br-]", + "cid": 53138, + "name": "Compound_53138", + "mw": 291.03 + }, + { + "smiles": "C[N+](C)(C)CCOCCI.[I-]", + "cid": 53140, + "name": "Compound_53140", + "mw": 385.03 + }, + { + "smiles": "C1=CC(=C(C=C1CO)C=O)O", + "cid": 53142, + "name": "Compound_53142", + "mw": 152.15 + }, + { + "smiles": "C1=CC=C(C=C1)N.C1=CC=C(C=C1)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 53143, + "name": "Compound_53143", + "mw": 330.12 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=CC(=C3)Cl", + "cid": 53144, + "name": "Compound_53144", + "mw": 237.08 + }, + { + "smiles": "CCN(C=O)N", + "cid": 53145, + "name": "Compound_53145", + "mw": 88.11 + }, + { + "smiles": "CCCN(C(CC)OO)N=O", + "cid": 53146, + "name": "Compound_53146", + "mw": 162.19 + }, + { + "smiles": "CCN(C(C)OO)N=O", + "cid": 53147, + "name": "Compound_53147", + "mw": 134.13 + }, + { + "smiles": "CN(COO)N=O", + "cid": 53148, + "name": "Compound_53148", + "mw": 106.08 + }, + { + "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CCl)OC", + "cid": 53149, + "name": "Compound_53149", + "mw": 333.92 + }, + { + "smiles": "CCCC(N(C)N=O)OC(=O)C", + "cid": 53150, + "name": "Compound_53150", + "mw": 174.2 + }, + { + "smiles": "CCN(COO)N=O", + "cid": 53151, + "name": "Compound_53151", + "mw": 120.11 + }, + { + "smiles": "CN(C)C(=O)C=CC1=CC2=C(C=C1)OCO2", + "cid": 53152, + "name": "Compound_53152", + "mw": 219.24 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC", + "cid": 53153, + "name": "Compound_53153", + "mw": 363.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=CC=C3)Cl", + "cid": 53154, + "name": "Compound_53154", + "mw": 202.64 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC=C3)Cl", + "cid": 53155, + "name": "Compound_53155", + "mw": 237.08 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=C(C=C3)Cl", + "cid": 53156, + "name": "Compound_53156", + "mw": 237.09 + }, + { + "smiles": "CC(=NNC(=O)NC1=CC=CC=C1)C2=CC=CC=N2", + "cid": 53159, + "name": "Compound_53159", + "mw": 254.29 + }, + { + "smiles": "CC1OC(P(=O)(C(O1)C)C2=CC=CC=C2)C", + "cid": 53160, + "name": "Compound_53160", + "mw": 240.24 + }, + { + "smiles": "C[N+](C)(C)CC1=CC2=C(C=C1)NC=C2CC3=CNC4=C3C=C(C=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 53161, + "name": "Compound_53161", + "mw": 612.77 + }, + { + "smiles": "C[N+](C)(C)CC1=CC2=C(C=C1)NC=C2S(=O)(=O)C3=CNC4=C3C=C(C=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 53163, + "name": "Compound_53163", + "mw": 662.81 + }, + { + "smiles": "C1CN(CCN1)C2=CC=CC=C2.C1CN(CCN1)C2=CC=CC=C2.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 53165, + "name": "Compound_53165", + "mw": 468.34 + }, + { + "smiles": "CN1CCNCC1.CN1CCNCC1.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 53166, + "name": "Compound_53166", + "mw": 344.19 + }, + { + "smiles": "CN1CCNCC1", + "cid": 53167, + "name": "Compound_53167", + "mw": 100.16 + }, + { + "smiles": "C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 53168, + "name": "Compound_53168", + "mw": 360.15 + }, + { + "smiles": "C1=CC=C(C=C1)CCC(=O)[O-].[Ag+]", + "cid": 53169, + "name": "Compound_53169", + "mw": 257.04 + }, + { + "smiles": "CC1=CC=C(N1NC(=O)COC2=CC=CC3=CC=CC=C32)C", + "cid": 53170, + "name": "Compound_53170", + "mw": 294.35 + }, + { + "smiles": "CC1=CC=C(N1NC(=O)COC2=CC3=CC=CC=C3C=C2)C", + "cid": 53171, + "name": "Compound_53171", + "mw": 294.35 + }, + { + "smiles": "C1CC(CC(C1)CN=C=O)CN=C=O", + "cid": 53172, + "name": "Compound_53172", + "mw": 194.23 + }, + { + "smiles": "C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5N3", + "cid": 53173, + "name": "Compound_53173", + "mw": 419.49 + }, + { + "smiles": "CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC", + "cid": 53174, + "name": "Compound_53174", + "mw": 297.34 + }, + { + "smiles": "C1=CC(=CC(=C1)N=C=S)N", + "cid": 53175, + "name": "Compound_53175", + "mw": 150.21 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 53176, + "name": "Compound_53176", + "mw": 374.87 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C(=O)O2)NC=N3", + "cid": 53177, + "name": "Compound_53177", + "mw": 186.17 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2)O)OC", + "cid": 53178, + "name": "Compound_53178", + "mw": 304.34 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)Cl)Cl)O)OC", + "cid": 53179, + "name": "Compound_53179", + "mw": 373.23 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)O", + "cid": 53180, + "name": "Compound_53180", + "mw": 616.63 + }, + { + "smiles": "CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6", + "cid": 53181, + "name": "Compound_53181", + "mw": 720.73 + }, + { + "smiles": "C1=CC=C(C=C1)C(CCC(C2=CC=CC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4", + "cid": 53182, + "name": "Compound_53182", + "mw": 380.49 + }, + { + "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)OCC(=O)O)O", + "cid": 53183, + "name": "Compound_53183", + "mw": 302.28 + }, + { + "smiles": "COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)OCC(=O)O)OC", + "cid": 53184, + "name": "Compound_53184", + "mw": 316.31 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)OCC(=O)O", + "cid": 53185, + "name": "Compound_53185", + "mw": 316.31 + }, + { + "smiles": "CC(=O)NC1=C(C=CC(=C1)C(=O)C2=C(C=C(C=C2)OC)OC)OC", + "cid": 53186, + "name": "Compound_53186", + "mw": 329.35 + }, + { + "smiles": "CC1=CC=C(O1)CN(CCO)C(=O)CCl", + "cid": 53191, + "name": "Compound_53191", + "mw": 231.68 + }, + { + "smiles": "CN(CC1=CC=C(O1)Cl)C(=O)CCl", + "cid": 53192, + "name": "Compound_53192", + "mw": 222.07 + }, + { + "smiles": "CCN(CC1=CC=C(O1)Cl)C(=O)CCl", + "cid": 53193, + "name": "Compound_53193", + "mw": 236.1 + }, + { + "smiles": "CC(C)N(CC1=CC=C(O1)Cl)C(=O)CCl", + "cid": 53194, + "name": "Compound_53194", + "mw": 250.12 + }, + { + "smiles": "C1=C(OC(=C1)Cl)CN(CCO)C(=O)CCl", + "cid": 53195, + "name": "Compound_53195", + "mw": 252.1 + }, + { + "smiles": "CCN(CC1=CC=C(O1)COC)C(=O)CCl", + "cid": 53196, + "name": "Compound_53196", + "mw": 245.71 + }, + { + "smiles": "COCC1=CC=C(O1)CN(CCO)C(=O)CCl", + "cid": 53197, + "name": "Compound_53197", + "mw": 261.7 + }, + { + "smiles": "CC(C)N(CC1=CC(=CO1)OC2=CC=C(C=C2)Cl)C(=O)CCl", + "cid": 53198, + "name": "Compound_53198", + "mw": 342.22 + }, + { + "smiles": "COC1=C(C(=C2CCN3CC(=O)NC4=CC=CC=C4C3C2=C1)N)OC", + "cid": 53199, + "name": "Compound_53199", + "mw": 339.4 + }, + { + "smiles": "CC(C)C1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC", + "cid": 53200, + "name": "Compound_53200", + "mw": 366.46 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)[NH+]=C(N)N.[Cl-]", + "cid": 53201, + "name": "Compound_53201", + "mw": 387.86 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC(CC2)N=C(N)N", + "cid": 53202, + "name": "Compound_53202", + "mw": 351.4 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC[NH+](C2)C(=N)N.[Cl-]", + "cid": 53203, + "name": "Compound_53203", + "mw": 373.84 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCCN(C2)C(=N)N", + "cid": 53204, + "name": "Compound_53204", + "mw": 337.38 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCC[NH2+]C(=N)N.[Cl-]", + "cid": 53205, + "name": "Compound_53205", + "mw": 333.77 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN=C(N)N", + "cid": 53206, + "name": "Compound_53206", + "mw": 297.31 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH2+]C(=N)N.[Cl-]", + "cid": 53207, + "name": "Compound_53207", + "mw": 347.8 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN=C(N)N", + "cid": 53208, + "name": "Compound_53208", + "mw": 311.34 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 53209, + "name": "Compound_53209", + "mw": 748.81 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN=C(N)N", + "cid": 53210, + "name": "Compound_53210", + "mw": 325.37 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 53211, + "name": "Compound_53211", + "mw": 776.86 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCN=C(N)N", + "cid": 53212, + "name": "Compound_53212", + "mw": 339.39 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCC[NH+]=C(N)N.COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCC[NH+]=C(N)N.[O-]S(=O)(=O)[O-]", + "cid": 53213, + "name": "Compound_53213", + "mw": 804.92 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCCN=C(N)N", + "cid": 53214, + "name": "Compound_53214", + "mw": 353.42 + }, + { + "smiles": "C[NH+]=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C[NH+]=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.[O-]S(=O)(=O)[O-]", + "cid": 53215, + "name": "Compound_53215", + "mw": 776.86 + }, + { + "smiles": "CN=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC", + "cid": 53216, + "name": "Compound_53216", + "mw": 339.39 + }, + { + "smiles": "CCCOC1=CC(=C(C=C1)N=CSCNC(=O)OC)[N+](=O)[O-]", + "cid": 53217, + "name": "Compound_53217", + "mw": 327.36 + }, + { + "smiles": "C[NH2+]CCOC1=C2C(=CC(=C1CC=C)Cl)OCCO2.[Cl-]", + "cid": 53218, + "name": "Compound_53218", + "mw": 320.22 + }, + { + "smiles": "CNCCOC1=C2C(=CC(=C1CC=C)Cl)OCCO2", + "cid": 53219, + "name": "Compound_53219", + "mw": 283.75 + }, + { + "smiles": "CC(=O)C1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl", + "cid": 53220, + "name": "Compound_53220", + "mw": 279.12 + }, + { + "smiles": "COC1=C(C(=C(C(=C1OC)Cl)C(=O)OC)Cl)OC", + "cid": 53221, + "name": "Compound_53221", + "mw": 295.12 + }, + { + "smiles": "CC(=O)CC1=C(C(=C(C(=C1Cl)OC)O)OC)Cl", + "cid": 53222, + "name": "Compound_53222", + "mw": 279.12 + }, + { + "smiles": "COC1=C(C(=C(C(=C1Cl)C(C(=O)O)O)Cl)OC)O", + "cid": 53223, + "name": "Compound_53223", + "mw": 297.09 + }, + { + "smiles": "CC(C1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl)O", + "cid": 53224, + "name": "Compound_53224", + "mw": 281.13 + }, + { + "smiles": "COC1=C(C(=C(C(=C1OC)Cl)CC(=O)OC)Cl)OC", + "cid": 53225, + "name": "Compound_53225", + "mw": 309.15 + }, + { + "smiles": "CC(=O)CC1=C(C(=C(C(=C1Cl)OC)OC)OC)Cl", + "cid": 53226, + "name": "Compound_53226", + "mw": 293.15 + }, + { + "smiles": "COC1=C(C(=C(C(=C1OC)Cl)C(C(=O)OC)O)Cl)OC", + "cid": 53227, + "name": "Compound_53227", + "mw": 325.14 + }, + { + "smiles": "COC1=CC=CC(=C1)C2=NNC(=N2)C3=CC=CC=C3CO", + "cid": 53228, + "name": "Compound_53228", + "mw": 281.32 + }, + { + "smiles": "C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]", + "cid": 53229, + "name": "Compound_53229", + "mw": 337.25 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 53230, + "name": "Compound_53230", + "mw": 292.25 + }, + { + "smiles": "CCN(CC)C(=O)CNC1=C(C=CC=C1C)C", + "cid": 53231, + "name": "Compound_53231", + "mw": 234.34 + }, + { + "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C", + "cid": 53232, + "name": "Compound_53232", + "mw": 404.55 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCN[NH3+].[Cl-]", + "cid": 53233, + "name": "Compound_53233", + "mw": 248.76 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNN", + "cid": 53234, + "name": "Compound_53234", + "mw": 212.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CN[NH3+].[Cl-]", + "cid": 53235, + "name": "Compound_53235", + "mw": 234.73 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)CNN", + "cid": 53236, + "name": "Compound_53236", + "mw": 198.27 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)N[NH3+].[Cl-]", + "cid": 53237, + "name": "Compound_53237", + "mw": 248.76 + }, + { + "smiles": "CC(C1=CC=C(C=C1)C2=CC=CC=C2)NN", + "cid": 53238, + "name": "Compound_53238", + "mw": 212.3 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)N[NH3+].[Cl-]", + "cid": 53239, + "name": "Compound_53239", + "mw": 264.76 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2=CC=CC=C2)NN", + "cid": 53240, + "name": "Compound_53240", + "mw": 228.3 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC)N[NH3+].C(=O)(C(=O)[O-])O", + "cid": 53241, + "name": "Compound_53241", + "mw": 256.26 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC)NN", + "cid": 53242, + "name": "Compound_53242", + "mw": 166.22 + }, + { + "smiles": "CC(C1=CC=C(C=C1)F)N[NH3+].C(=O)(C(=O)[O-])O", + "cid": 53243, + "name": "Compound_53243", + "mw": 244.22 + }, + { + "smiles": "CC(C1=CC=C(C=C1)F)NN", + "cid": 53244, + "name": "Compound_53244", + "mw": 154.19 + }, + { + "smiles": "CCC(C1=CC=CC=C1)N[NH3+].C(=O)(C(=O)[O-])O", + "cid": 53245, + "name": "Compound_53245", + "mw": 240.26 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C)N[NH3+].C(=O)(C(=O)[O-])O", + "cid": 53246, + "name": "Compound_53246", + "mw": 270.28 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(C)NN", + "cid": 53247, + "name": "Compound_53247", + "mw": 180.25 + }, + { + "smiles": "CC(CC1=CC=CC=C1)[NH2+]NC(=O)CCCO.[Cl-]", + "cid": 53248, + "name": "Compound_53248", + "mw": 272.78 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NNC(=O)CCCO", + "cid": 53249, + "name": "Compound_53249", + "mw": 236.31 + }, + { + "smiles": "CCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[I-].[I-]", + "cid": 53250, + "name": "Compound_53250", + "mw": 496.17 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CN=C2CCC3=CC=CC=N3", + "cid": 53260, + "name": "Compound_53260", + "mw": 234.3 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)SC)O)OC", + "cid": 53261, + "name": "Compound_53261", + "mw": 350.44 + }, + { + "smiles": "C1C[NH2+]CC=C1C2=CNC3=C2C=C(C=C3)[N+](=O)[O-].[Cl-]", + "cid": 53262, + "name": "Compound_53262", + "mw": 279.73 + }, + { + "smiles": "C1CNCC=C1C2=CNC3=C2C=C(C=C3)[N+](=O)[O-]", + "cid": 53263, + "name": "Compound_53263", + "mw": 243.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)[C@@H]([C@H]([C@H]5[C@@H]4O5)O)O", + "cid": 53264, + "name": "Compound_53264", + "mw": 278.31 + }, + { + "smiles": "C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C.[Cl-]", + "cid": 53265, + "name": "Compound_53265", + "mw": 349.86 + }, + { + "smiles": "C=CC(CO)Cl", + "cid": 53267, + "name": "Compound_53267", + "mw": 106.55 + }, + { + "smiles": "CC(=O)NC1CCC2=C1C=C3CCCC3=C2", + "cid": 53268, + "name": "Compound_53268", + "mw": 215.3 + }, + { + "smiles": "CC(C)[NH+](CC1=CC=CC=C1)CC(=O)NC2CCC3=C2C=C4CCCC4=C3.[Cl-]", + "cid": 53269, + "name": "Compound_53269", + "mw": 398.98 + }, + { + "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)NC2CCC3=C2C=C4CCCC4=C3", + "cid": 53270, + "name": "Compound_53270", + "mw": 362.52 + }, + { + "smiles": "CCCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O", + "cid": 53271, + "name": "Compound_53271", + "mw": 296.32 + }, + { + "smiles": "CCN(CC)CN1C2=C(C=C(C=C2)Br)C(C1=O)(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C", + "cid": 53272, + "name": "Compound_53272", + "mw": 477.45 + }, + { + "smiles": "CC1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Br)N(C2=O)CN4CCOCC4)C5=CC=C(C=C5)C", + "cid": 53273, + "name": "Compound_53273", + "mw": 491.43 + }, + { + "smiles": "CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O", + "cid": 53275, + "name": "Compound_53275", + "mw": 420.4 + }, + { + "smiles": "CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N", + "cid": 53276, + "name": "Compound_53276", + "mw": 304.33 + }, + { + "smiles": "CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C", + "cid": 53277, + "name": "Compound_53277", + "mw": 546.53 + }, + { + "smiles": "CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 53278, + "name": "Compound_53278", + "mw": 399.44 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCOCC2", + "cid": 53279, + "name": "Compound_53279", + "mw": 248.33 + }, + { + "smiles": "COC1=C(C(=CC(=C1O)Cl)O)Cl", + "cid": 53280, + "name": "Compound_53280", + "mw": 209.03 + }, + { + "smiles": "C[N+]1=C2C=CC(=CC2=CC3=CC=CC=C31)N.[Cl-]", + "cid": 53282, + "name": "Compound_53282", + "mw": 244.72 + }, + { + "smiles": "C[N+]1=C2C=C(C=CC2=CC3=CC=CC=C31)N.[Cl-]", + "cid": 53283, + "name": "Compound_53283", + "mw": 244.72 + }, + { + "smiles": "C[N+]1=C2C=CC=C(C2=CC3=CC=CC=C31)N.[Cl-]", + "cid": 53284, + "name": "Compound_53284", + "mw": 244.72 + }, + { + "smiles": "C#CCSCCN", + "cid": 53286, + "name": "Compound_53286", + "mw": 115.2 + }, + { + "smiles": "CC#CCSCCN", + "cid": 53287, + "name": "Compound_53287", + "mw": 129.23 + }, + { + "smiles": "C1=C2C(=CC(=C1Br)Br)C(=C(C(=C2Br)Br)Br)Br", + "cid": 53288, + "name": "Compound_53288", + "mw": 601.55 + }, + { + "smiles": "C1=C2C(=CC(=C1Br)Br)C(=C(C=C2Br)Br)Br", + "cid": 53289, + "name": "Compound_53289", + "mw": 522.65 + }, + { + "smiles": "C[C@]1([C@H](C=CC2=C1C=C3C=CC4=C5C3=C2C=CC5=CC=C4)O)O", + "cid": 53290, + "name": "Compound_53290", + "mw": 300.36 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl)Cl", + "cid": 53291, + "name": "Compound_53291", + "mw": 374.86 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)C(=O)OCC(CCl)O", + "cid": 53292, + "name": "Compound_53292", + "mw": 271.7 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=C(C=C4)I.[Cl-]", + "cid": 53293, + "name": "Compound_53293", + "mw": 432.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)I", + "cid": 53294, + "name": "Compound_53294", + "mw": 396.23 + }, + { + "smiles": "CC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53295, + "name": "Compound_53295", + "mw": 320.82 + }, + { + "smiles": "CC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53296, + "name": "Compound_53296", + "mw": 284.36 + }, + { + "smiles": "CC1=CC(=CC=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53297, + "name": "Compound_53297", + "mw": 320.82 + }, + { + "smiles": "CC1=CC(=CC=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53298, + "name": "Compound_53298", + "mw": 284.36 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O", + "cid": 53299, + "name": "Compound_53299", + "mw": 328.41 + }, + { + "smiles": "CC(CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O.Cl", + "cid": 53300, + "name": "Compound_53300", + "mw": 364.87 + }, + { + "smiles": "CCCCC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", + "cid": 53301, + "name": "Compound_53301", + "mw": 382.4 + }, + { + "smiles": "CC1=CC2=C(N=C1N)N3C=CC=CC3=N2", + "cid": 53302, + "name": "Compound_53302", + "mw": 198.23 + }, + { + "smiles": "CC1=CC(=NC2=C1N=C3N2C=CC=C3)N", + "cid": 53303, + "name": "Compound_53303", + "mw": 198.23 + }, + { + "smiles": "CC1=CC2=NC3=C(N2C=C1)N=C(C=C3)N", + "cid": 53304, + "name": "Compound_53304", + "mw": 198.23 + }, + { + "smiles": "CC1=CN2C(=NC3=C2N=C(C=C3)N)C=C1", + "cid": 53305, + "name": "Compound_53305", + "mw": 198.23 + }, + { + "smiles": "CC1=CC=CC2=NC3=C(N12)N=C(C=C3)N", + "cid": 53306, + "name": "Compound_53306", + "mw": 198.23 + }, + { + "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCC#N", + "cid": 53307, + "name": "Compound_53307", + "mw": 341.77 + }, + { + "smiles": "CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)N", + "cid": 53308, + "name": "Compound_53308", + "mw": 439.62 + }, + { + "smiles": "CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O", + "cid": 53309, + "name": "Compound_53309", + "mw": 328.24 + }, + { + "smiles": "C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)C(=O)C(C(C(CO)O)O)O)I)C(=O)NCC(CO)O)I", + "cid": 53310, + "name": "Compound_53310", + "mw": 881.15 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53311, + "name": "Compound_53311", + "mw": 348.43 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC=C4)[N+](=O)[O-]", + "cid": 53312, + "name": "Compound_53312", + "mw": 315.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CN=CC=C4", + "cid": 53313, + "name": "Compound_53313", + "mw": 271.32 + }, + { + "smiles": "CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC(=CC=C4)Cl", + "cid": 53314, + "name": "Compound_53314", + "mw": 400.89 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC=C4)Cl", + "cid": 53315, + "name": "Compound_53315", + "mw": 304.78 + }, + { + "smiles": "COC1=CC=CC(=C1)[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)[O-]", + "cid": 53316, + "name": "Compound_53316", + "mw": 396.47 + }, + { + "smiles": "COC1=CC=CC(=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53317, + "name": "Compound_53317", + "mw": 300.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NC4=CC=CC=C4C(=O)N.[Cl-]", + "cid": 53318, + "name": "Compound_53318", + "mw": 349.82 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4C(=O)N", + "cid": 53319, + "name": "Compound_53319", + "mw": 313.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=N4.[Cl-]", + "cid": 53320, + "name": "Compound_53320", + "mw": 307.78 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=N4", + "cid": 53321, + "name": "Compound_53321", + "mw": 271.32 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4[N+](=O)[O-].[Cl-]", + "cid": 53322, + "name": "Compound_53322", + "mw": 351.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4[N+](=O)[O-]", + "cid": 53323, + "name": "Compound_53323", + "mw": 315.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4I.[Cl-]", + "cid": 53324, + "name": "Compound_53324", + "mw": 432.69 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4I", + "cid": 53325, + "name": "Compound_53325", + "mw": 396.23 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)[NH2+]C4=CC=CC=C4F.[Cl-]", + "cid": 53326, + "name": "Compound_53326", + "mw": 324.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4F", + "cid": 53327, + "name": "Compound_53327", + "mw": 288.32 + }, + { + "smiles": "COC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)[O-]", + "cid": 53328, + "name": "Compound_53328", + "mw": 396.47 + }, + { + "smiles": "COC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53329, + "name": "Compound_53329", + "mw": 300.36 + }, + { + "smiles": "CCOC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53330, + "name": "Compound_53330", + "mw": 350.85 + }, + { + "smiles": "CCOC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53331, + "name": "Compound_53331", + "mw": 314.39 + }, + { + "smiles": "CCC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53332, + "name": "Compound_53332", + "mw": 334.85 + }, + { + "smiles": "CCC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53333, + "name": "Compound_53333", + "mw": 298.39 + }, + { + "smiles": "CC(C)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53334, + "name": "Compound_53334", + "mw": 348.88 + }, + { + "smiles": "CC(C)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53335, + "name": "Compound_53335", + "mw": 312.42 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53336, + "name": "Compound_53336", + "mw": 362.9 + }, + { + "smiles": "CC(C)(C)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53337, + "name": "Compound_53337", + "mw": 326.44 + }, + { + "smiles": "COC(=O)NC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53338, + "name": "Compound_53338", + "mw": 379.85 + }, + { + "smiles": "COC(=O)NC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53339, + "name": "Compound_53339", + "mw": 343.39 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53340, + "name": "Compound_53340", + "mw": 363.85 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53341, + "name": "Compound_53341", + "mw": 327.39 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1[NH2+]C2=C3C=CC=CC3=NC4=CC=CC=C42.[Cl-]", + "cid": 53342, + "name": "Compound_53342", + "mw": 364.83 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53343, + "name": "Compound_53343", + "mw": 328.37 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)C#N", + "cid": 53344, + "name": "Compound_53344", + "mw": 295.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)Br", + "cid": 53345, + "name": "Compound_53345", + "mw": 349.23 + }, + { + "smiles": "CNC1=CC(=CC=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42", + "cid": 53346, + "name": "Compound_53346", + "mw": 299.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=CC=C4N", + "cid": 53347, + "name": "Compound_53347", + "mw": 285.35 + }, + { + "smiles": "CCC(=O)C(CC(C)[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 53348, + "name": "Compound_53348", + "mw": 385.98 + }, + { + "smiles": "CCC1=NC=CN1C2=NN=C(C=C2)NN=C(C)C", + "cid": 53349, + "name": "Compound_53349", + "mw": 244.3 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])OCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", + "cid": 53350, + "name": "Compound_53350", + "mw": 345.27 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCOC2=CC=C(C=C2)N", + "cid": 53351, + "name": "Compound_53351", + "mw": 272.35 + }, + { + "smiles": "C(CC#N)CNCCC#N", + "cid": 53352, + "name": "Compound_53352", + "mw": 137.19 + }, + { + "smiles": "C1=CC=C2C(=C1)NC=[N+]2CCl.[Cl-]", + "cid": 53353, + "name": "Compound_53353", + "mw": 203.07 + }, + { + "smiles": "CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC", + "cid": 53359, + "name": "Compound_53359", + "mw": 357.35 + }, + { + "smiles": "[2H]C1=C(C(=C2C(=C1[2H])C(C(C(C2([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H])[2H]", + "cid": 53360, + "name": "Compound_53360", + "mw": 144.28 + }, + { + "smiles": "CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC(=CC=C3)Cl", + "cid": 53361, + "name": "Compound_53361", + "mw": 358.91 + }, + { + "smiles": "CN1CCCN(CC1)CCCOC(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 53362, + "name": "Compound_53362", + "mw": 338.5 + }, + { + "smiles": 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"C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42.Cl.Cl", + "cid": 53388, + "name": "Compound_53388", + "mw": 394.39 + }, + { + "smiles": "C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 53389, + "name": "Compound_53389", + "mw": 321.47 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C(CC2=CC=CC=C2)N", + "cid": 53390, + "name": "Compound_53390", + "mw": 240.31 + }, + { + "smiles": "COC1=C(C=C(C=C1)N=C=S)N=C=S", + "cid": 53391, + "name": "Compound_53391", + "mw": 222.29 + }, + { + "smiles": "CC1([C@H]([C@@H]1C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)C=C(Cl)Cl)C", + "cid": 53392, + "name": "Compound_53392", + "mw": 389.15 + }, + { + "smiles": "CCCCCCCCCN(C)N=O", + "cid": 53393, + "name": "Compound_53393", + "mw": 186.3 + }, + { + "smiles": "CCCCCCCCCCN(C)N=O", + "cid": 53394, + "name": "Compound_53394", + "mw": 200.33 + }, + { + "smiles": "CC(C)NCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC.I", + "cid": 53395, + "name": "Compound_53395", + "mw": 464.3 + }, + { + "smiles": "CC(C)NCCOC1=C(C2=C(C=CO2)C(=C1NC(=O)C)OC)OC", + "cid": 53396, + "name": "Compound_53396", + "mw": 336.39 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC3CCCCC3)OC)OC=C2)OC.O.Cl", + "cid": 53397, + "name": "Compound_53397", + "mw": 430.93 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCNC3CCCCC3)OC)OC=C2)OC", + "cid": 53398, + "name": "Compound_53398", + "mw": 376.45 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCOCC3)OC)OC=C2)OC.Cl", + "cid": 53399, + "name": "Compound_53399", + "mw": 400.86 + }, + { + "smiles": "CC(=O)NC1=C(C2=C(C(=C1OCCN3CCOCC3)OC)OC=C2)OC", + "cid": 53400, + "name": "Compound_53400", + "mw": 364.4 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCC[NH+]3CCCCC3)NC=O.[Cl-]", + "cid": 53401, + "name": "Compound_53401", + "mw": 384.86 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC=O", + "cid": 53402, + "name": "Compound_53402", + "mw": 348.4 + }, + { + "smiles": "COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)NC(=O)C(F)(F)F.Cl", + "cid": 53403, + "name": 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"smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CC=C3Cl)NC2=O", + "cid": 53441, + "name": "Compound_53441", + "mw": 298.73 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=CC=C3)Cl)NC2=O", + "cid": 53445, + "name": "Compound_53445", + "mw": 298.73 + }, + { + "smiles": "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)Cl)NC2=O", + "cid": 53449, + "name": "Compound_53449", + "mw": 298.73 + }, + { + "smiles": "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 53453, + "name": "Compound_53453", + "mw": 506.51 + }, + { + "smiles": "CC(C)C1=CC2=CC=CC=C2C3=C1N=C(N3)C4=CC=C(C=C4)OC", + "cid": 53454, + "name": "Compound_53454", + "mw": 316.4 + }, + { + "smiles": "CC(=O)C(=O)C(=O)N(C1=CC=CC=C1)N(C)N=O.O", + "cid": 53455, + "name": "Compound_53455", + "mw": 267.24 + }, + { + "smiles": "CC(=O)C(=O)C(=O)N(C1=CC=CC=C1)N(C)N=O", + "cid": 53456, + "name": "Compound_53456", + "mw": 249.23 + }, + { + "smiles": 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"CCCCN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O", + "cid": 53465, + "name": "Compound_53465", + "mw": 272.3 + }, + { + "smiles": "COC1=CC=CC(=C1)C2=NN(C=N2)C3=CC=CC=C3C=O", + "cid": 53466, + "name": "Compound_53466", + "mw": 279.3 + }, + { + "smiles": "CNC(=O)N1CC(C1)OC2=CC=CC(=C2)C(F)(F)F", + "cid": 53467, + "name": "Compound_53467", + "mw": 274.24 + }, + { + "smiles": "CCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 53468, + "name": "Compound_53468", + "mw": 570.89 + }, + { + "smiles": "C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O", + "cid": 53469, + "name": "Compound_53469", + "mw": 447.92 + }, + { + "smiles": "CC(=O)N(C1=CC=C(C=C1)C2=CC=C(C=C2)F)O", + "cid": 53470, + "name": "Compound_53470", + "mw": 245.25 + }, + { + "smiles": "CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O", + "cid": 53471, + "name": "Compound_53471", + "mw": 284.11 + }, + { + "smiles": "C1=CC=C2C=[N+](C=CC2=C1)N.[O-]Cl(=O)(=O)=O", + "cid": 53472, + "name": "Compound_53472", + "mw": 244.63 + }, + { + "smiles": 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"mw": 351.4 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O)C)C.[Cl-]", + "cid": 53483, + "name": "Compound_53483", + "mw": 384.9 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNC(C)C)O)C)C", + "cid": 53484, + "name": "Compound_53484", + "mw": 348.44 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]CC3=CC=CC=C3)O)C)C.[Cl-]", + "cid": 53485, + "name": "Compound_53485", + "mw": 432.95 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C)C", + "cid": 53486, + "name": "Compound_53486", + "mw": 396.49 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]CC3=CC=CC=C3)O)C4=CC=CC=C4)C.[Cl-]", + "cid": 53487, + "name": "Compound_53487", + "mw": 495.02 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C4=CC=CC=C4)C", + "cid": 53488, + "name": "Compound_53488", + "mw": 458.56 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O)C3=CC=CC=C3)C.[Cl-]", + "cid": 53489, + "name": 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"C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N[C@H](CCC2=CC=CC=C2)C(=O)O", + "cid": 53504, + "name": "Compound_53504", + "mw": 348.4 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1CCC3=CC=C(C=C3)N)OC)OC", + "cid": 53505, + "name": "Compound_53505", + "mw": 326.44 + }, + { + "smiles": "CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=NC1O)C3=CC=CC=C3", + "cid": 53506, + "name": "Compound_53506", + "mw": 313.79 + }, + { + "smiles": "CC(C)CN(CC(C)C)CN1CCN(C1=O)C2=NC=C(S2)[N+](=O)[O-]", + "cid": 53507, + "name": "Compound_53507", + "mw": 355.46 + }, + { + "smiles": "CCC=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3", + "cid": 53508, + "name": "Compound_53508", + "mw": 338.45 + }, + { + "smiles": "CC(C)C(C1=CC=C(C=C1)Br)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", + "cid": 53510, + "name": "Compound_53510", + "mw": 464.36 + }, + { + "smiles": "CNC[C@@H](CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O", + "cid": 53511, + "name": "Compound_53511", + "mw": 293.41 + }, + { + "smiles": "CC1([C@@H](N2C(S1)C(C2=O)NC(=O)[C@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C", + "cid": 53512, + "name": "Compound_53512", + "mw": 594.67 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)NO", + "cid": 53515, + "name": "Compound_53515", + "mw": 235.67 + }, + { + "smiles": "CN1C=C(C(=O)C2=C1C=C(C=C2)F)SOC", + "cid": 53516, + "name": "Compound_53516", + "mw": 239.27 + }, + { + "smiles": "CCCCC1=NC(=C(S1)C)C", + "cid": 53517, + "name": "Compound_53517", + "mw": 169.29 + }, + { + "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl", + "cid": 53518, + "name": "Compound_53518", + "mw": 372.81 + }, + { + "smiles": "CCC1=CC(=NC2=CC=CC=C21)C", + "cid": 53520, + "name": "Compound_53520", + "mw": 171.24 + }, + { + "smiles": "CN1C(=O)C(NC1=O)CC2=CC(=CC=C2)Br", + "cid": 53521, + "name": "Compound_53521", + "mw": 283.12 + }, + { + "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC", + "cid": 53522, + "name": "Compound_53522", + "mw": 627.66 + }, + { + "smiles": "CCOC(=O)CN1C(=O)C(NC1=O)CC2=CC(=CC=C2)C(F)(F)F", + "cid": 53523, + "name": "Compound_53523", + "mw": 344.29 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=C(C=C3Cl)Cl", + "cid": 53524, + "name": "Compound_53524", + "mw": 271.53 + }, + { + "smiles": "CCN(CC)CCOC(C1=CC=CC=C1)C(=O)NC2=C(C=CC=C2C)C", + "cid": 53525, + "name": "Compound_53525", + "mw": 354.49 + }, + { + "smiles": "CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", + "cid": 53527, + "name": "Compound_53527", + "mw": 534.69 + }, + { + "smiles": "CCN(CC)CCNC1=CC=CC=C1C2=CC=CC=C2NC(=O)CC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 53528, + "name": "Compound_53528", + "mw": 446.55 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O)Cl", + "cid": 53529, + "name": "Compound_53529", + "mw": 331.71 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O)Cl", + "cid": 53530, + "name": 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"CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)OC)OC1=O", + "cid": 53538, + "name": "Compound_53538", + "mw": 341.32 + }, + { + "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3Cl)OC1=O", + "cid": 53539, + "name": "Compound_53539", + "mw": 345.74 + }, + { + "smiles": "CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CS3)OC1=O", + "cid": 53540, + "name": "Compound_53540", + "mw": 317.32 + }, + { + "smiles": "CC(CCC(=O)N(CC(=O)O)N=O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C", + "cid": 53541, + "name": "Compound_53541", + "mw": 494.63 + }, + { + "smiles": "CN(C(=O)C1=CC2=CC=CC=C2C=C1)O", + "cid": 53542, + "name": "Compound_53542", + "mw": 201.22 + }, + { + "smiles": "CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)N(CC)C(=O)C)I)I)C(=O)[O-])I)C(=O)C.[Na+].[Na+]", + "cid": 53554, + "name": "Compound_53554", + "mw": 1418.01 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3", + "cid": 53555, + "name": "Compound_53555", + "mw": 283.33 + }, + { + "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F", + "cid": 53556, + "name": "Compound_53556", + "mw": 482.28 + }, + { + "smiles": "COC1=CC=C(C=C1)CC(=O)NCC(=O)NO", + "cid": 53557, + "name": "Compound_53557", + "mw": 238.24 + }, + { + "smiles": "C1=CC(=C(N=C1)Cl)C(=O)NCC(=O)O", + "cid": 53558, + "name": "Compound_53558", + "mw": 214.61 + }, + { + "smiles": "C1=CC(=C(N=C1)Cl)C(=O)NCCC(=O)O", + "cid": 53559, + "name": "Compound_53559", + "mw": 228.63 + }, + { + "smiles": "C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=C(N=CC=C2)Cl", + "cid": 53560, + "name": "Compound_53560", + "mw": 304.73 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=C(C=CC=N2)C(=O)NCC(=O)O", + "cid": 53561, + "name": "Compound_53561", + "mw": 286.29 + }, + { + "smiles": "C1=CNC(=O)C(=C1)C(=O)NCC(=O)O", + "cid": 53562, + "name": "Compound_53562", + "mw": 196.16 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OCC(=O)O", + "cid": 53563, + "name": "Compound_53563", + "mw": 256.26 + }, + { + "smiles": 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"CC(C1=C(C=CC(=C1)CCC2=CC=CC=C2)CO)N3C=CN=C3", + "cid": 53628, + "name": "Compound_53628", + "mw": 306.41 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCS(=O)CNC(=O)OC3=CC=CC4=C3OC(C4)(C)C)C", + "cid": 53629, + "name": "Compound_53629", + "mw": 488.56 + }, + { + "smiles": "CCCCCCOS(=O)N(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 53630, + "name": "Compound_53630", + "mw": 369.48 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OS(=O)CNC(=O)OC2=CC=CC3=C2OC(C3)(C)C", + "cid": 53631, + "name": "Compound_53631", + "mw": 389.47 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)SS(=O)CNC(=O)OC2=CC=CC(=C2)C(C)C", + "cid": 53632, + "name": "Compound_53632", + "mw": 419.61 + }, + { + "smiles": "CCCCSS(=O)CNC(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 53633, + "name": "Compound_53633", + "mw": 357.5 + }, + { + "smiles": "CSC1=CC2=C(C=C1)NC=C2C3=CC[NH2+]CC3.[Cl-]", + "cid": 53634, + "name": "Compound_53634", + "mw": 280.82 + }, + { + "smiles": "CSC1=CC2=C(C=C1)NC=C2C3=CCNCC3", + "cid": 53635, + "name": "Compound_53635", + "mw": 244.36 + }, + { + "smiles": "CCCN1CCC2=CC(=C(C=C2C1C)OC)OC", + "cid": 53636, + "name": "Compound_53636", + "mw": 249.35 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1C(=O)C(C)C)OC)OC", + "cid": 53637, + "name": "Compound_53637", + "mw": 277.36 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])[NH2+]CCO.[Cl-]", + "cid": 53638, + "name": "Compound_53638", + "mw": 319.75 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCO", + "cid": 53639, + "name": "Compound_53639", + "mw": 283.29 + }, + { + "smiles": "CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCO)O)O", + "cid": 53640, + "name": "Compound_53640", + "mw": 354.53 + }, + { + "smiles": "C[C@H]1CC(=C)CC23C1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5.CS(=O)(=O)O", + "cid": 53641, + "name": "Compound_53641", + "mw": 433.61 + }, + { + "smiles": "C[C@H]1CC(=C)CC23C1[C@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5", + "cid": 53642, + "name": "Compound_53642", + "mw": 337.51 + }, + { + "smiles": "C[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]", + "cid": 53643, + "name": "Compound_53643", + "mw": 264.76 + }, + { + "smiles": "CN1CCOC2C1CC3=CNC4=CC=CC2=C34", + "cid": 53644, + "name": "Compound_53644", + "mw": 228.3 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC=C3)O", + "cid": 53645, + "name": "Compound_53645", + "mw": 238.24 + }, + { + "smiles": "CC(=CC(=O)NCC=C)C1=CC=CC=C1", + "cid": 53650, + "name": "Compound_53650", + "mw": 201.27 + }, + { + "smiles": "C=CCNC(=O)C=CC1=CC=CC=C1", + "cid": 53651, + "name": "Compound_53651", + "mw": 187.24 + }, + { + "smiles": "CC(=C(C)C(=O)N)C1=CC=C(C=C1)Cl", + "cid": 53652, + "name": "Compound_53652", + "mw": 209.68 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C(C3=N2)C=C[C@H]([C@@H]4O)O", + "cid": 53653, + "name": "Compound_53653", + "mw": 263.3 + }, + { + "smiles": "CC1N=C(CO1)C", + "cid": 53654, + "name": "Compound_53654", + "mw": 99.13 + }, + { + "smiles": "C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O.C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O.O", + "cid": 53655, + "name": "Compound_53655", + "mw": 887.02 + }, + { + "smiles": "C[C@]12C[C@@H]([C@H]3[C@H](C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=CC35C)F)O", + "cid": 53656, + "name": "Compound_53656", + "mw": 434.5 + }, + { + "smiles": "CCCN(C=O)N", + "cid": 53657, + "name": "Compound_53657", + "mw": 102.14 + }, + { + "smiles": "BC(=O)O.CNC", + "cid": 53658, + "name": "Compound_53658", + "mw": 102.93 + }, + { + "smiles": "CCOC(=O)C(C)NC(=O)C1=CC=C(C=C1)N=NN(C)C", + "cid": 53659, + "name": "Compound_53659", + "mw": 292.34 + }, + { + "smiles": "CCOC(=O)CC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)N=NN(C)C", + "cid": 53660, + "name": "Compound_53660", + "mw": 364.4 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C(=C1)C#N", + "cid": 53661, + "name": "Compound_53661", + "mw": 167.21 + }, + { + "smiles": "C1CC(CCN(C1)N=O)O", + "cid": 53662, + "name": "Compound_53662", + "mw": 144.17 + }, + { + "smiles": "C1CCN(CC(C1)O)N=O", + "cid": 53663, + "name": "Compound_53663", + "mw": 144.17 + }, + { + "smiles": "CC(=S)N[Hg]C", + "cid": 53664, + "name": "Compound_53664", + "mw": 289.75 + }, + { + "smiles": "C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O", + "cid": 53665, + "name": "Compound_53665", + "mw": 217.44 + }, + { + "smiles": "C1=CC=C(C(=C1)C=O)[Te]C2=CC=CC=C2C=O", + "cid": 53666, + "name": "Compound_53666", + "mw": 337.83 + }, + { + "smiles": "CC1=CC(=CC2=CC=CC=C12)C=O", + "cid": 53667, + "name": "Compound_53667", + "mw": 170.21 + }, + { + "smiles": "CCOC(=O)CC1=NC2=CC=CC=C2N=N1", + "cid": 53668, + "name": "Compound_53668", + "mw": 217.23 + }, + { + "smiles": "CC1(CN2C(=O)C3=C(N=CN3)N(C2=N1)CC4=CC=C(C=C4)Cl)C", + "cid": 53669, + "name": "Compound_53669", + "mw": 329.79 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(N=N2)CC(=O)N", + "cid": 53671, + "name": "Compound_53671", + "mw": 188.19 + }, + { + "smiles": 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"name": "Compound_53704", + "mw": 277.71 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "cid": 53705, + "name": "Compound_53705", + "mw": 480.86 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 53706, + "name": "Compound_53706", + "mw": 314.86 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC1=C(C=C(C=C1C)C)C", + "cid": 53707, + "name": "Compound_53707", + "mw": 278.4 + }, + { + "smiles": "CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC", + "cid": 53708, + "name": "Compound_53708", + "mw": 248.31 + }, + { + "smiles": "CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2", + "cid": 53709, + "name": "Compound_53709", + "mw": 312.39 + }, + { + "smiles": "C1COC(=O)C1[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl.[Cl-]", + "cid": 53710, + "name": "Compound_53710", + "mw": 317.22 + }, + { + "smiles": "C1COC(=O)C1N2CCN(CC2)C3=CC(=CC=C3)Cl", + "cid": 53711, + "name": "Compound_53711", + "mw": 280.75 + }, + { + "smiles": "CC1(CC(C(=O)O1)NC(=O)C(F)(F)F)C", + "cid": 53712, + "name": 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"smiles": "C1COC(=O)C1NC(=O)C2=CC=C(C=C2)Br", + "cid": 53721, + "name": "Compound_53721", + "mw": 284.11 + }, + { + "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=NC=C2)C", + "cid": 53722, + "name": "Compound_53722", + "mw": 234.26 + }, + { + "smiles": "CC1(CC(C(=O)O1)N2C3=CC=CC=C3C=C2CC(=O)N)C", + "cid": 53723, + "name": "Compound_53723", + "mw": 286.33 + }, + { + "smiles": "CC1(CC(C(=O)O1)NC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3)C", + "cid": 53724, + "name": "Compound_53724", + "mw": 337.38 + }, + { + "smiles": "CCC(=O)CN(CC(=O)CC)N=O", + "cid": 53725, + "name": "Compound_53725", + "mw": 186.21 + }, + { + "smiles": "CCC(=O)CN(CC(=O)C)N=O", + "cid": 53726, + "name": "Compound_53726", + "mw": 172.18 + }, + { + "smiles": "C[NH+](C)CC(=O)N(C)C1=CC=C(C=C1)SC2=CC=CC=C2.C(=O)(C(=O)[O-])O", + "cid": 53727, + "name": "Compound_53727", + "mw": 390.46 + }, + { + "smiles": "CN(C)CC(=O)N(C)C1=CC=C(C=C1)SC2=CC=CC=C2", + "cid": 53728, + "name": "Compound_53728", + "mw": 300.43 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=CC=C2.C(=O)(C(=O)[O-])O", + "cid": 53729, + "name": "Compound_53729", + "mw": 404.49 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=CC=C2", + "cid": 53730, + "name": "Compound_53730", + "mw": 314.45 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O", + "cid": 53731, + "name": "Compound_53731", + "mw": 438.93 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl", + "cid": 53732, + "name": "Compound_53732", + "mw": 348.9 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)Cl.C(=O)(C(=O)[O-])O", + "cid": 53733, + "name": "Compound_53733", + "mw": 438.93 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)Cl", + "cid": 53734, + "name": "Compound_53734", + "mw": 348.9 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", + "cid": 53735, + "name": "Compound_53735", + "mw": 278.31 + }, + { + "smiles": "CC1=CC(=C2CCCCC2=C1C)NC3=NCCO3", + "cid": 53736, + "name": "Compound_53736", + "mw": 244.34 + }, + { + "smiles": "CC1=CC(=C(C=C1C)NC2=NCCO2)C", + "cid": 53737, + "name": "Compound_53737", + "mw": 204.27 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)CNC2=NCCO2", + "cid": 53738, + "name": "Compound_53738", + "mw": 204.27 + }, + { + "smiles": "CC1=C(C(=CC=C1)CNC2=NCCO2)C", + "cid": 53739, + "name": "Compound_53739", + "mw": 204.27 + }, + { + "smiles": "C(C(=C(C(Cl)Cl)Cl)Cl)Cl", + "cid": 53740, + "name": "Compound_53740", + "mw": 228.33 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)I", + "cid": 53741, + "name": "Compound_53741", + "mw": 291.09 + }, + { + "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5.Cl", + "cid": 53742, + "name": "Compound_53742", + "mw": 509.48 + }, + { + "smiles": "C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 53743, + "name": "Compound_53743", + "mw": 473.02 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)N", + "cid": 53744, + "name": "Compound_53744", + "mw": 252.27 + }, + { + "smiles": "C[NH+](C)CCCNC(=O)CC1=C2C(=CC=C1)C(=O)C3=CC=CC=C3N2.[Cl-]", + "cid": 53745, + "name": "Compound_53745", + "mw": 373.88 + }, + { + "smiles": "CN(C)CCCNC(=O)CC1=C2C(=CC=C1)C(=O)C3=CC=CC=C3N2", + "cid": 53746, + "name": "Compound_53746", + "mw": 337.42 + }, + { + "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)C[NH+]2CCCCC2C.[Cl-]", + "cid": 53747, + "name": "Compound_53747", + "mw": 382.98 + }, + { + "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)CN2CCCCC2C", + "cid": 53748, + "name": "Compound_53748", + "mw": 346.52 + }, + { + "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53749, + "name": "Compound_53749", + "mw": 368.95 + }, + { + "smiles": "CCN(C(C)COC1=C(C=C(C=C1)C)C)C(=O)CN2CCCCC2", + "cid": 53750, + "name": "Compound_53750", + "mw": 332.49 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=C(C=C(C=C2C)C)C.[Cl-]", + "cid": 53751, + "name": "Compound_53751", + "mw": 368.95 + }, + { + "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=C(C=C(C=C2C)C)C", + "cid": 53752, + "name": "Compound_53752", + "mw": 332.49 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCCN(C)C(=O)C[NH+]2CCOCC2)C.[Cl-]", + "cid": 53753, + "name": "Compound_53753", + "mw": 356.89 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCCN(C)C(=O)CN2CCOCC2)C", + "cid": 53754, + "name": "Compound_53754", + "mw": 320.43 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=CC=CC=C2.[Cl-]", + "cid": 53755, + "name": "Compound_53755", + "mw": 326.87 + }, + { + "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=CC=CC=C2", + "cid": 53756, + "name": "Compound_53756", + "mw": 290.41 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)N(C)CCOC2=CC=CC=C2C.[Cl-]", + "cid": 53757, + "name": "Compound_53757", + "mw": 340.89 + }, + { + "smiles": "CC1CCCCN1CC(=O)N(C)CCOC2=CC=CC=C2C", + "cid": 53758, + "name": "Compound_53758", + "mw": 304.43 + }, + { + "smiles": "CN(CCOC1=CC=CC=C1)C(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53759, + "name": "Compound_53759", + "mw": 312.84 + }, + { + "smiles": "CN(CCOC1=CC=CC=C1)C(=O)CN2CCCCC2", + "cid": 53760, + "name": "Compound_53760", + "mw": 276.38 + }, + { + "smiles": "CC1=CC=CC=C1OCCN(C)C(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53761, + "name": "Compound_53761", + "mw": 326.87 + }, + { + "smiles": "CC1=CC=CC=C1OCCN(C)C(=O)CN2CCCCC2", + "cid": 53762, + "name": "Compound_53762", + "mw": 290.41 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53763, + "name": "Compound_53763", + "mw": 326.87 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NC(=O)CN2CCCCC2", + "cid": 53764, + "name": "Compound_53764", + "mw": 290.41 + }, + { + "smiles": "CCCC[NH2+]CC(=O)NC1=CC=CC=C1Cl.[Cl-]", + "cid": 53765, + "name": "Compound_53765", + "mw": 277.2 + }, + { + "smiles": "CCCCNCC(=O)NC1=CC=CC=C1Cl", + "cid": 53766, + "name": "Compound_53766", + "mw": 240.73 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1Cl.[Cl-].[Cl-]", + "cid": 53767, + "name": "Compound_53767", + "mw": 370.75 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1Cl", + "cid": 53768, + "name": "Compound_53768", + "mw": 297.83 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=C(C=C1)Cl.[Cl-].[Cl-]", + "cid": 53769, + "name": "Compound_53769", + "mw": 370.75 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=C(C=C1)Cl", + "cid": 53770, + "name": "Compound_53770", + "mw": 297.83 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1Cl.[Cl-]", + "cid": 53771, + "name": "Compound_53771", + "mw": 277.2 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1Cl", + "cid": 53772, + "name": "Compound_53772", + "mw": 240.73 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-].[Cl-]", + "cid": 53773, + "name": "Compound_53773", + "mw": 405.2 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 53774, + "name": "Compound_53774", + "mw": 332.27 + }, + { + "smiles": "CCC[NH+](CCC)CC(=O)NC1=C(C=CC=C1Cl)Cl.[Cl-]", + "cid": 53775, + "name": "Compound_53775", + "mw": 339.69 + }, + { + "smiles": "CCCN(CCC)CC(=O)NC1=C(C=CC=C1Cl)Cl", + "cid": 53776, + "name": "Compound_53776", + "mw": 303.23 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl.[Cl-]", + "cid": 53777, + "name": "Compound_53777", + "mw": 346.08 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1OC.[Cl-].[Cl-]", + "cid": 53778, + "name": "Compound_53778", + "mw": 366.33 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1OC", + "cid": 53779, + "name": "Compound_53779", + "mw": 293.41 + }, + { + "smiles": "CCOC(=O)CONC1=CC=CC=CO1", + "cid": 53780, + "name": "Compound_53780", + "mw": 211.22 + }, + { + "smiles": "C1CN(CCN1)C2=C3CC(C4=C(C=CC(=C4)Cl)SC3=CC(=C2)F)CCCC(=O)C5=CC=C(C=C5)F", + "cid": 53782, + "name": "Compound_53782", + "mw": 513.05 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F.C(=O)(C(=O)[O-])O", + "cid": 53783, + "name": "Compound_53783", + "mw": 462.49 + }, + { + "smiles": "CCN(CC)CC(=O)N1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F", + "cid": 53784, + "name": "Compound_53784", + "mw": 372.46 + }, + { + "smiles": "C1CC[NH+](C1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.C(=O)(C(=O)[O-])O", + "cid": 53785, + "name": "Compound_53785", + "mw": 460.48 + }, + { + "smiles": "C1CCN(C1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 53786, + "name": "Compound_53786", + "mw": 370.44 + }, + { + "smiles": "CC[NH+](CC)CCN1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F.[Cl-]", + "cid": 53787, + "name": "Compound_53787", + "mw": 394.94 + }, + { + "smiles": "CCN(CC)CCN1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F", + "cid": 53788, + "name": "Compound_53788", + "mw": 358.48 + }, + { + "smiles": "C1CC[NH+](C1)CC[NH+]2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.[Cl-].[Cl-]", + "cid": 53789, + "name": "Compound_53789", + "mw": 429.38 + }, + { + "smiles": "C1CCN(C1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 53790, + "name": "Compound_53790", + "mw": 356.46 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 53791, + "name": "Compound_53791", + "mw": 472.41 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 53792, + "name": "Compound_53792", + "mw": 399.49 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CN3CCN(CC3)CCO)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 53793, + "name": "Compound_53793", + "mw": 502.43 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CN3CCN(CC3)CCO)C4=CC=C(C=C4)F", + "cid": 53794, + "name": "Compound_53794", + "mw": 429.51 + }, + { + "smiles": "CCC(=O)OCCN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 53795, + "name": "Compound_53795", + "mw": 558.5 + }, + { + "smiles": "CCC(=O)OCCN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 53796, + "name": "Compound_53796", + "mw": 485.58 + }, + { + "smiles": "CN1CCN(CC1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 53797, + "name": "Compound_53797", + "mw": 458.42 + }, + { + "smiles": "CN1CCN(CC1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F", + "cid": 53798, + "name": "Compound_53798", + "mw": 385.5 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCO)C4=CC=C(C=C4)F.Cl.Cl", + "cid": 53799, + "name": "Compound_53799", + "mw": 488.45 + }, + { + "smiles": "C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCO)C4=CC=C(C=C4)F", + "cid": 53800, + "name": "Compound_53800", + "mw": 415.53 + }, + { + "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C)OC)OC)O)O)O", + "cid": 53801, + "name": "Compound_53801", + "mw": 482.49 + }, + { + "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)O)O", + "cid": 53802, + "name": "Compound_53802", + "mw": 494.5 + }, + { + "smiles": "CCCC[NH2+]CC(=O)N(C)CCOC1=CC=CC=C1C.[Cl-]", + "cid": 53803, + "name": "Compound_53803", + "mw": 314.86 + }, + { + "smiles": "CCCCNCC(=O)N(C)CCOC1=CC=CC=C1C", + "cid": 53804, + "name": "Compound_53804", + "mw": 278.4 + }, + { + "smiles": "CC1=C(NCN1)CSCCN=C(NC#N)N(C)N=O", + "cid": 53805, + "name": "Compound_53805", + "mw": 283.36 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 53806, + "name": "Compound_53806", + "mw": 276.72 + }, + { + "smiles": "COC1=C(C=CC=C1C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 53807, + "name": "Compound_53807", + "mw": 276.72 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 53808, + "name": "Compound_53808", + "mw": 276.72 + }, + { + "smiles": "COC1=CC=CC(=C1C2=CC=CC=C2)CC(=O)O", + "cid": 53809, + "name": "Compound_53809", + "mw": 242.27 + }, + { + "smiles": "COC1=CC(=C(C=C1)CC(=O)O)C2=CC=C(C=C2)Cl", + "cid": 53810, + "name": "Compound_53810", + "mw": 276.72 + }, + { + "smiles": "COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)CC(=O)O", + "cid": 53811, + "name": "Compound_53811", + "mw": 276.72 + }, + { + "smiles": "COC1=CC=CC(=C1CC(=O)O)C2=CC=C(C=C2)Cl", + "cid": 53812, + "name": "Compound_53812", + "mw": 276.72 + }, + { + "smiles": "COC1=C(C=C(C=C1)CC(=O)O)C2=CC=C(C=C2)Cl", + "cid": 53813, + "name": "Compound_53813", 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"cid": 53821, + "name": "Compound_53821", + "mw": 343.64 + }, + { + "smiles": "COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 53822, + "name": "Compound_53822", + "mw": 307.18 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", + "cid": 53823, + "name": "Compound_53823", + "mw": 357.66 + }, + { + "smiles": "CCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 53824, + "name": "Compound_53824", + "mw": 321.2 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", + "cid": 53825, + "name": "Compound_53825", + "mw": 371.69 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 53826, + "name": "Compound_53826", + "mw": 335.23 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", + "cid": 53827, + "name": "Compound_53827", + "mw": 385.72 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 53828, + "name": "Compound_53828", + "mw": 349.26 + }, + { + "smiles": "CC(C)COC1=C(C=C(C=C1)C[NH+](CCCl)CCCl)[N+](=O)[O-].[Cl-]", + "cid": 53829, + "name": "Compound_53829", + "mw": 385.72 + }, + { + "smiles": "CC(C)COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]", + "cid": 53830, + "name": "Compound_53830", + "mw": 349.26 + }, + { + "smiles": "COC1=CC=CC(=C1)C(=O)N(C2=CC=C(C=C2)Cl)O", + "cid": 53831, + "name": "Compound_53831", + "mw": 277.71 + }, + { + "smiles": "CCSCC(C)C(C)(C#CC(=C)C)O", + "cid": 53832, + "name": "Compound_53832", + "mw": 212.36 + }, + { + "smiles": "CCCSCC(C)C(C)(C#CC(=C)C)O", + "cid": 53833, + "name": "Compound_53833", + "mw": 226.38 + }, + { + "smiles": "CCCCSCC(C)C(C)(C#CC(=C)C)O", + "cid": 53834, + "name": "Compound_53834", + "mw": 240.41 + }, + { + "smiles": "CC1=CC(=NC(=N1)SCC(=O)NN)N(C)C", + "cid": 53835, + "name": "Compound_53835", + "mw": 241.32 + }, + { + "smiles": "CCCCN(CCCC)C1=NC(=NC(=C1)C)SCC(=O)NN", + "cid": 53836, + "name": "Compound_53836", + "mw": 325.48 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 53837, + "name": "Compound_53837", + "mw": 319.23 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)OCCN2CCCC2", + "cid": 53838, + "name": "Compound_53838", + "mw": 282.77 + }, + { + "smiles": "CCN(CC)C(COC(=O)NC1=CC=CC=C1)C(C2=CC=CC=C2)OC", + "cid": 53839, + "name": "Compound_53839", + "mw": 356.47 + }, + { + "smiles": "CN(C)C(COC(=O)NC1=CC=CC=C1)C(C2=CC=CC=C2)O", + "cid": 53840, + "name": "Compound_53840", + "mw": 314.39 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)CCOC(=O)NC2=CC=CC=C2", + "cid": 53841, + "name": "Compound_53841", + "mw": 298.39 + }, + { + "smiles": "C1=CC=C(C=C1)COC(=O)NN(CCCl)CCCl", + "cid": 53842, + "name": "Compound_53842", + "mw": 291.18 + }, + { + "smiles": "CCOC(=O)NN(CCCl)CCCl", + "cid": 53843, + "name": "Compound_53843", + "mw": 229.11 + }, + { + "smiles": "C1=CC=C(C=C1)OC(=O)NN(CCCl)CCCl", + "cid": 53844, + "name": "Compound_53844", + "mw": 277.15 + }, + { + "smiles": "CC[NH+](CC)CCN(C1=C(C=CC=C1C)C)C(=O)C2=CC(=NC3=CC=CC=C32)OCC.[Cl-]", + "cid": 53845, + "name": "Compound_53845", + "mw": 456.03 + }, + { + "smiles": "CCN(CC)CCN(C1=C(C=CC=C1C)C)C(=O)C2=CC(=NC3=CC=CC=C32)OCC", + "cid": 53846, + "name": "Compound_53846", + "mw": 419.57 + }, + { + "smiles": "CCC(=CC1=CC=CC=C1)C(=O)NCCN(CC)CC", + "cid": 53848, + "name": "Compound_53848", + "mw": 274.41 + }, + { + "smiles": "CCN(CC)CCOC(=O)C=CC1=CC=C(C=C1)OCC", + "cid": 53849, + "name": "Compound_53849", + "mw": 291.39 + }, + { + "smiles": "CCC(=CC1=CC=CC=C1)C(=O)OCCN(CC)CC", + "cid": 53850, + "name": "Compound_53850", + "mw": 275.39 + }, + { + "smiles": "CCCCCC(=CC1=CC=CC=C1)C(=O)OCCN(CC)CC", + "cid": 53851, + "name": "Compound_53851", + "mw": 317.47 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-]", + "cid": 53853, + "name": "Compound_53853", + "mw": 292.32 + }, + { + "smiles": "C1=CC(=CC=C1CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-])Cl", + "cid": 53854, + "name": "Compound_53854", + "mw": 326.76 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"CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)N(CCN(CC)CC)C3=C(C=CC=C3C)C", + "cid": 53862, + "name": "Compound_53862", + "mw": 447.62 + }, + { + "smiles": "CCCC[NH2+]CC(=O)NC1=CC=C(C=C1)OCC.[Cl-]", + "cid": 53863, + "name": "Compound_53863", + "mw": 286.8 + }, + { + "smiles": "CCCCNCC(=O)NC1=CC=C(C=C1)OCC", + "cid": 53864, + "name": "Compound_53864", + "mw": 250.34 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCC.[Cl-]", + "cid": 53865, + "name": "Compound_53865", + "mw": 286.8 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=CC=C1OCC", + "cid": 53866, + "name": "Compound_53866", + "mw": 250.34 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC=C(C=C1)OCC.[Cl-]", + "cid": 53867, + "name": "Compound_53867", + "mw": 286.8 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC=C(C=C1)OCC", + "cid": 53868, + "name": "Compound_53868", + "mw": 250.34 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCCC2.[Cl-]", + "cid": 53869, + "name": "Compound_53869", + "mw": 284.79 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(=O)CN2CCCC2", + "cid": 53870, + "name": "Compound_53870", + "mw": 248.33 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]CC=C.[Cl-]", + "cid": 53871, + "name": "Compound_53871", + "mw": 275.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNCC=C", + "cid": 53872, + "name": "Compound_53872", + "mw": 238.72 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]CC2=CC=CC=C2.[Cl-]", + "cid": 53873, + "name": "Compound_53873", + "mw": 325.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNCC2=CC=CC=C2", + "cid": 53874, + "name": "Compound_53874", + "mw": 288.78 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CC1=CC=CC=C1)C2=C(C=CC=C2Cl)C.[Cl-]", + "cid": 53875, + "name": "Compound_53875", + "mw": 381.35 + }, + { + "smiles": "CCN(CC)CC(=O)N(CC1=CC=CC=C1)C2=C(C=CC=C2Cl)C", + "cid": 53876, + "name": "Compound_53876", + "mw": 344.89 + }, + { + "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-].[Cl-]", + "cid": 53877, + "name": "Compound_53877", + "mw": 474.9 + }, + { + "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 53878, + "name": "Compound_53878", + "mw": 401.98 + }, + { + "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2C.[Cl-].[Cl-]", + "cid": 53879, + "name": "Compound_53879", + "mw": 440.46 + }, + { + "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2C", + "cid": 53880, + "name": "Compound_53880", + "mw": 367.54 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-].[Cl-]", + "cid": 53881, + "name": "Compound_53881", + "mw": 495.32 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 53882, + "name": "Compound_53882", + "mw": 422.4 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C2CCCCC2.[Cl-]", + "cid": 53883, + "name": "Compound_53883", + "mw": 317.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC2CCCCC2", + "cid": 53884, + "name": "Compound_53884", + "mw": 280.8 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C)C2CCCCC2.[Cl-]", + "cid": 53885, + "name": "Compound_53885", + "mw": 331.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C)C2CCCCC2", + "cid": 53886, + "name": "Compound_53886", + "mw": 294.83 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53887, + "name": "Compound_53887", + "mw": 347.33 + }, + { + "smiles": "CCCCN(CCCC)CC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 53888, + "name": "Compound_53888", + "mw": 310.87 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=C(C=C1)Cl)C.[Cl-].[Cl-]", + "cid": 53889, + "name": "Compound_53889", + "mw": 384.78 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=C(C=C1)Cl)C", + "cid": 53890, + "name": "Compound_53890", + "mw": 311.86 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-].[Cl-]", + "cid": 53891, + "name": "Compound_53891", + "mw": 384.78 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC(=C1)Cl)C", + "cid": 53892, + "name": "Compound_53892", + "mw": 311.86 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC(=C1)C)Cl.[Cl-].[Cl-]", + "cid": 53893, + "name": "Compound_53893", + "mw": 384.78 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC(=C1)C)Cl", + "cid": 53894, + "name": "Compound_53894", + "mw": 311.86 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-]", + "cid": 53895, + "name": "Compound_53895", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C(=CC=C1)Cl)C", + "cid": 53896, + "name": "Compound_53896", + "mw": 254.76 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1)Cl)C.[Cl-]", + "cid": 53897, + "name": "Compound_53897", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1)Cl)C", + "cid": 53898, + "name": "Compound_53898", + "mw": 254.76 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)Cl)C.[Cl-]", + "cid": 53899, + "name": "Compound_53899", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)Cl)C", + "cid": 53900, + "name": "Compound_53900", + "mw": 254.76 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)C)Cl.[Cl-]", + "cid": 53901, + "name": "Compound_53901", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)C)Cl", + "cid": 53902, + "name": "Compound_53902", + "mw": 254.76 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53903, + "name": "Compound_53903", + "mw": 291.22 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 53904, + "name": "Compound_53904", + "mw": 254.76 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53905, + "name": "Compound_53905", + "mw": 305.25 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C1=C(C=CC=C1Cl)C", + "cid": 53906, + "name": "Compound_53906", + "mw": 268.79 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F.[Cl-]", + "cid": 53907, + "name": "Compound_53907", + "mw": 345.19 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F", + "cid": 53908, + "name": "Compound_53908", + "mw": 308.73 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl.[Cl-]", + "cid": 53909, + "name": "Compound_53909", + "mw": 345.19 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl", + "cid": 53910, + "name": "Compound_53910", + "mw": 308.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 53911, + "name": "Compound_53911", + "mw": 319.28 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C(C)C)C(C)C", + "cid": 53912, + "name": "Compound_53912", + "mw": 282.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C)C.[Cl-]", + "cid": 53913, + "name": "Compound_53913", + "mw": 263.17 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN(C)C", + "cid": 53914, + "name": "Compound_53914", + "mw": 226.71 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)N(C)C(=O)C[NH+](C)C.[Cl-]", + "cid": 53915, + "name": "Compound_53915", + "mw": 277.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)N(C)C(=O)CN(C)C", + "cid": 53916, + "name": "Compound_53916", + "mw": 240.73 + }, + { + "smiles": "CCC[NH+](CCC)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53917, + "name": "Compound_53917", + "mw": 319.28 + }, + { + "smiles": "CCCN(CCC)CC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 53918, + "name": "Compound_53918", + "mw": 282.81 + }, + { + "smiles": "CC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53919, + "name": "Compound_53919", + "mw": 263.17 + }, + { + "smiles": "CCNCC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 53920, + "name": "Compound_53920", + "mw": 226.71 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C(C)C.[Cl-]", + "cid": 53921, + "name": "Compound_53921", + "mw": 277.19 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC(C)C", + "cid": 53922, + "name": "Compound_53922", + "mw": 240.73 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH2+]C.[Cl-]", + "cid": 53923, + "name": "Compound_53923", + "mw": 249.14 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CNC", + "cid": 53924, + "name": "Compound_53924", + "mw": 212.68 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-]", + "cid": 53925, + "name": "Compound_53925", + "mw": 317.26 + }, + { + "smiles": "CC1CCCCN1CC(=O)NC2=C(C=CC=C2Cl)C", + "cid": 53926, + "name": "Compound_53926", + "mw": 280.8 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCOCC2.[Cl-]", + "cid": 53927, + "name": "Compound_53927", + "mw": 305.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN2CCOCC2", + "cid": 53928, + "name": "Compound_53928", + "mw": 268.74 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53929, + "name": "Compound_53929", + "mw": 303.23 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CN2CCCCC2", + "cid": 53930, + "name": "Compound_53930", + "mw": 266.77 + }, + { + "smiles": "CCC[NH2+]CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 53931, + "name": "Compound_53931", + "mw": 277.19 + }, + { + "smiles": "CCCNCC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 53932, + "name": "Compound_53932", + "mw": 240.73 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1Br)C)Br.[Cl-]", + "cid": 53933, + "name": "Compound_53933", + "mw": 414.57 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C=C(C=C1Br)C)Br", + "cid": 53934, + "name": "Compound_53934", + "mw": 378.11 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(CC)C1=CC=CC=C1C.[Cl-]", + "cid": 53935, + "name": "Compound_53935", + "mw": 284.83 + }, + { + "smiles": "CCN(CC)CC(=O)N(CC)C1=CC=CC=C1C", + "cid": 53936, + "name": "Compound_53936", + "mw": 248.37 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=CC=CC=C1C.[Cl-].[Cl-]", + "cid": 53937, + "name": "Compound_53937", + "mw": 350.33 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=CC=CC=C1C", + "cid": 53938, + "name": "Compound_53938", + "mw": 277.41 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C1=CC=CC=C1C.[Cl-]", + "cid": 53939, + "name": "Compound_53939", + "mw": 270.8 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C1=CC=CC=C1C", + "cid": 53940, + "name": "Compound_53940", + "mw": 234.34 + }, + { + "smiles": "CC[NH+](CC)CCC[NH+](CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-].[Cl-]", + "cid": 53941, + "name": "Compound_53941", + "mw": 454.49 + }, + { + "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C", + "cid": 53942, + "name": "Compound_53942", + "mw": 381.56 + }, + { + "smiles": "CCCCN(C1=C(C=CC=C1C)C)C(=O)C[NH2+]CC.[Cl-]", + "cid": 53943, + "name": "Compound_53943", + "mw": 298.86 + }, + { + "smiles": "CCCCN(C1=C(C=CC=C1C)C)C(=O)CNCC", + "cid": 53944, + "name": "Compound_53944", + "mw": 262.4 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2C)C.[Cl-].[Cl-]", + "cid": 53945, + "name": "Compound_53945", + "mw": 474.9 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=C(C=C1)Cl)CC(=O)NC2=C(C=CC=C2C)C", + "cid": 53946, + "name": "Compound_53946", + "mw": 401.98 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 53947, + "name": "Compound_53947", + "mw": 326.91 + }, + { + "smiles": "CCCCN(CCCC)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 53948, + "name": "Compound_53948", + "mw": 290.45 + }, + { + "smiles": "CC[NH+](CC)CCN(C1=C(C=CC=C1C)C)C(=O)C.[Cl-]", + "cid": 53949, + "name": "Compound_53949", + "mw": 298.86 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-].[Cl-]", + "cid": 53950, + "name": "Compound_53950", + "mw": 364.36 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 53951, + "name": "Compound_53951", + "mw": 291.44 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=CC(=CC(=C1)C)C.[Cl-]", + "cid": 53952, + "name": "Compound_53952", + "mw": 270.8 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=CC(=C1)C)C", + "cid": 53953, + "name": "Compound_53953", + "mw": 234.34 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C1=C(C=CC=C1C)C.[Cl-]", + "cid": 53954, + "name": "Compound_53954", + "mw": 284.83 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C1=C(C=CC=C1C)C", + "cid": 53955, + "name": "Compound_53955", + "mw": 248.37 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+](C(C)C)C(C)C.[Cl-]", + "cid": 53956, + "name": "Compound_53956", + "mw": 298.86 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN(C(C)C)C(C)C", + "cid": 53957, + "name": "Compound_53957", + "mw": 262.4 + }, + { + "smiles": "CC1CCCC([NH+]1CC(=O)NC2=C(C=CC=C2C)C)C.[Cl-]", + "cid": 53958, + "name": "Compound_53958", + "mw": 310.87 + }, + { + "smiles": "CC1CCCC(N1CC(=O)NC2=C(C=CC=C2C)C)C", + "cid": 53959, + "name": "Compound_53959", + "mw": 274.41 + }, + { + "smiles": "CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2C)C.[Cl-]", + "cid": 53960, + "name": "Compound_53960", + "mw": 296.84 + }, + { + "smiles": "CC1CCCCN1CC(=O)NC2=C(C=CC=C2C)C", + "cid": 53961, + "name": "Compound_53961", + "mw": 260.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCCCC2.[Cl-]", + "cid": 53962, + "name": "Compound_53962", + "mw": 282.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCCCC2", + "cid": 53963, + "name": "Compound_53963", + "mw": 246.35 + }, + { + "smiles": "CC1CCCC([NH+]1CC(=O)NC2=C(C=CC=C2Cl)C)C.[Cl-]", + "cid": 53964, + "name": "Compound_53964", + "mw": 331.29 + }, + { + "smiles": "CC1CCCC(N1CC(=O)NC2=C(C=CC=C2Cl)C)C", + "cid": 53965, + "name": "Compound_53965", + "mw": 294.83 + }, + { + "smiles": "C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.[Ca+2]", + "cid": 53966, + "name": "Compound_53966", + "mw": 1362.07 + }, + { + "smiles": "CCC(C)(C#C)OC(=O)NC(=O)N", + "cid": 53967, + "name": "Compound_53967", + "mw": 184.19 + }, + { + "smiles": "CC[N+](C)(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[I-]", + "cid": 53968, + "name": "Compound_53968", + "mw": 541.47 + }, + { + "smiles": "CC[N+](C)(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C.[I-]", + "cid": 53970, + "name": "Compound_53970", + "mw": 539.46 + }, + { + "smiles": "CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 53972, + "name": "Compound_53972", + "mw": 598.46 + }, + { + "smiles": "C[N+](C)(CCO)C(=O)CCC1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 53973, + "name": "Compound_53973", + "mw": 602.41 + }, + { + "smiles": "CC[N+](C)(CC)CCCCCC[N+](C)(CC)CCCCCC[N+](C)(CC)CCCCCC[N+](C)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 53975, + "name": "Compound_53975", + "mw": 1050.64 + }, + { + "smiles": "CCC[N+](CC)(CC)CCCCCC[N+](CC)(CCC)CCCCCC[N+](CC)(CCC)CCCCCC[N+](CC)(CC)CCC.[I-].[I-].[I-].[I-]", + "cid": 53977, + "name": "Compound_53977", + "mw": 1162.86 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[Br-]", + "cid": 53979, + "name": "Compound_53979", + "mw": 390.41 + }, + { + "smiles": "CC[N+](C)(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", + "cid": 53981, + "name": "Compound_53981", + "mw": 440.39 + }, + { + "smiles": "CC[N+](C)(CC)CCCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", + "cid": 53983, + "name": "Compound_53983", + "mw": 454.42 + }, + { + "smiles": "CC[N+](CC)(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[I-]", + "cid": 53985, + "name": "Compound_53985", + "mw": 439.38 + }, + { + "smiles": "CCC(C)OP(=O)(OC1=CC=CC(=C1)[N+](C)(C)C)OC(C)CC.COS(=O)(=O)[O-]", + "cid": 53987, + "name": "Compound_53987", + "mw": 455.51 + }, + { + "smiles": "CC(C)OP(=O)(OC1=CC=CC(=C1)[N+](C)(C)C)OC(C)C.COS(=O)(=O)[O-]", + "cid": 53989, + "name": "Compound_53989", + "mw": 427.46 + }, + { + "smiles": "C[N+](C)(C)C1=CC(=CC=C1)OP(=O)(OC)OC.COS(=O)(=O)[O-]", + "cid": 53991, + "name": "Compound_53991", + "mw": 371.35 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 53993, + "name": "Compound_53993", + "mw": 1134.8 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 53995, + "name": "Compound_53995", + "mw": 1190.91 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 53997, + "name": "Compound_53997", + "mw": 1162.86 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 53999, + "name": "Compound_53999", + "mw": 1162.86 + }, + { + "smiles": "CC(CN)C1(C2=CC=CC=C2C(C3=CC=CC=C31)(C)C)O", + "cid": 54002, + "name": "Compound_54002", + "mw": 281.4 + }, + { + "smiles": "CC(C[NH+]1CCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Br-]", + "cid": 54003, + "name": "Compound_54003", + "mw": 362.31 + }, + { + "smiles": "CC(CN1CCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 54004, + "name": "Compound_54004", + "mw": 281.4 + }, + { + "smiles": "CC1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C13", + "cid": 54005, + "name": "Compound_54005", + "mw": 230.31 + }, + { + "smiles": "CC[NH+](CC)CC[NH+](C)CC(=O)NC1=C(C(=CC=C1)Cl)C.[Cl-].[Cl-]", + "cid": 54006, + "name": "Compound_54006", + "mw": 384.78 + }, + { + "smiles": "CCN(CC)CCN(C)CC(=O)NC1=C(C(=CC=C1)Cl)C", + "cid": 54007, + "name": "Compound_54007", + "mw": 311.86 + }, + { + "smiles": "C[N+](C)(CCO)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Br-]", + "cid": 54008, + "name": "Compound_54008", + "mw": 364.28 + }, + { + "smiles": "CC[N+](CC)(CCCO)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CCCO.[Br-].[Br-]", + "cid": 54010, + "name": "Compound_54010", + "mw": 658.52 + }, + { + "smiles": "C[N+](C)(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", + "cid": 54012, + "name": "Compound_54012", + "mw": 412.34 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]", + "cid": 54014, + "name": "Compound_54014", + "mw": 1218.97 + }, + { + "smiles": "CCOC(=O)C1=C(N=C(C(=C1C2=CC=[N+](C=C2)C)C(=O)OCC)C)C.[I-]", + "cid": 54016, + "name": "Compound_54016", + "mw": 470.31 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 54018, + "name": "Compound_54018", + "mw": 339.48 + }, + { + "smiles": "CC[NH+](CC)C(C)CC(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 54019, + "name": "Compound_54019", + "mw": 319.28 + }, + { + "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=CC=C1Cl)C", + "cid": 54020, + "name": "Compound_54020", + "mw": 282.81 + }, + { + "smiles": "CCC[NH2+]C(CC)C(=O)NC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 54021, + "name": "Compound_54021", + "mw": 305.25 + }, + { + "smiles": "CCCNC(CC)C(=O)NC1=C(C=CC=C1Cl)C", + "cid": 54022, + "name": "Compound_54022", + "mw": 268.79 + }, + { + "smiles": "CC[NH+](CC)C(C)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]", + "cid": 54023, + "name": "Compound_54023", + "mw": 298.86 + }, + { + "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 54024, + "name": "Compound_54024", + "mw": 262.4 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=CC=C1Cl)C.[Cl-]", + "cid": 54025, + "name": "Compound_54025", + "mw": 321.25 + }, + { + "smiles": "CCN(CC)CCNC(=O)OC1=C(C=CC=C1Cl)C", + "cid": 54026, + "name": "Compound_54026", + "mw": 284.79 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 54027, + "name": "Compound_54027", + "mw": 314.86 + }, + { + "smiles": "CCN(CC)CCNC(=O)OC1=C(C=C(C=C1C)C)C", + "cid": 54028, + "name": "Compound_54028", + "mw": 278.4 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)OC1=C(C=CC=C1C)C.[Cl-]", + "cid": 54029, + "name": "Compound_54029", + "mw": 300.83 + }, + { + "smiles": "CCN(CC)CCNC(=O)OC1=C(C=CC=C1C)C", + "cid": 54030, + "name": "Compound_54030", + "mw": 264.37 + }, + { + "smiles": "CCN1C(=CC(=N1)C)OC(=O)N(C)C", + "cid": 54031, + "name": "Compound_54031", + "mw": 197.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCC[NH+]2CCCCC2.[Cl-]", + "cid": 54032, + "name": "Compound_54032", + "mw": 333.26 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCCN2CCCCC2", + "cid": 54033, + "name": "Compound_54033", + "mw": 296.8 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCC[NH+]2CCCCC2)C.[Cl-]", + "cid": 54034, + "name": "Compound_54034", + "mw": 326.87 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCCN2CCCCC2)C", + "cid": 54035, + "name": "Compound_54035", + "mw": 290.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCC[NH+]2CCCCC2.[Cl-]", + "cid": 54036, + "name": "Compound_54036", + "mw": 312.84 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCCN2CCCCC2", + "cid": 54037, + "name": "Compound_54037", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCC[NH+]2CCCC2.[Cl-]", + "cid": 54038, + "name": "Compound_54038", + "mw": 319.23 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)OC(=O)NCCN2CCCC2", + "cid": 54039, + "name": "Compound_54039", + "mw": 282.77 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCC[NH+]2CCCC2)C.[Cl-]", + "cid": 54040, + "name": "Compound_54040", + "mw": 312.84 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OC(=O)NCCN2CCCC2)C", + "cid": 54041, + "name": "Compound_54041", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCC[NH+]2CCCC2.[Cl-]", + "cid": 54042, + "name": "Compound_54042", + "mw": 298.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OC(=O)NCCN2CCCC2", + "cid": 54043, + "name": "Compound_54043", + "mw": 262.35 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=[N+]2C)C(=O)OCC)C)C.[I-]", + "cid": 54044, + "name": "Compound_54044", + "mw": 472.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC(=C3NC2=O)C(=O)N)C4=CC=CC=C4", + "cid": 54046, + "name": "Compound_54046", + "mw": 328.37 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=CC(=C(C=C2O)O)Br)C(=O)O)O", + "cid": 54047, + "name": "Compound_54047", + "mw": 379.16 + }, + { + "smiles": "CC1(COP(=S)(OC1)N(C(C)(C)C)SN(C)C(=O)F)C", + "cid": 54048, + "name": "Compound_54048", + "mw": 344.41 + }, + { + "smiles": "C1=CN=CC=C1CSCCO.OP(=O)(O)O", + "cid": 54049, + "name": "Compound_54049", + "mw": 267.24 + }, + { + "smiles": "C1=CN=CC=C1CSCCO", + "cid": 54050, + "name": "Compound_54050", + "mw": 169.25 + }, + { + "smiles": "C1(C(=C(C1=O)Cl)Cl)Cl", + "cid": 54051, + "name": "Compound_54051", + "mw": 171.41 + }, + { + "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)C(=O)OC)OC)O", + "cid": 54052, + "name": "Compound_54052", + "mw": 297.35 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[Cl-]", + "cid": 54053, + "name": "Compound_54053", + "mw": 436.0 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C", + "cid": 54054, + "name": "Compound_54054", + "mw": 399.54 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+](C)C)CC=C.[Cl-]", + "cid": 54055, + "name": "Compound_54055", + "mw": 407.94 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN(C)C)CC=C", + "cid": 54056, + "name": "Compound_54056", + "mw": 371.48 + }, + { + "smiles": "C[NH+](C)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C3=CC=CC=C3.[Cl-]", + "cid": 54057, + "name": "Compound_54057", + "mw": 441.96 + }, + { + "smiles": "CN(C)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C3=CC=CC=C3", + "cid": 54058, + "name": "Compound_54058", + "mw": 405.5 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+]3CCOCC3)CC=C.[Cl-]", + "cid": 54059, + "name": "Compound_54059", + "mw": 449.98 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN3CCOCC3)CC=C", + "cid": 54060, + "name": "Compound_54060", + "mw": 413.52 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC[NH+]3CCCCC3)CC=C.[Br-]", + "cid": 54061, + "name": "Compound_54061", + "mw": 492.46 + }, + { + "smiles": "CC(C)C1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CCN3CCCCC3)CC=C", + "cid": 54062, + "name": "Compound_54062", + "mw": 411.55 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCC[NH3+].[Cl-]", + "cid": 54063, + "name": "Compound_54063", + "mw": 258.75 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCN", + "cid": 54064, + "name": "Compound_54064", + "mw": 222.29 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", + "cid": 54065, + "name": "Compound_54065", + "mw": 286.8 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN", + "cid": 54066, + "name": "Compound_54066", + "mw": 250.34 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", + "cid": 54067, + "name": "Compound_54067", + "mw": 258.75 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN", + "cid": 54068, + "name": "Compound_54068", + "mw": 222.29 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", + "cid": 54069, + "name": "Compound_54069", + "mw": 272.78 + }, + { + "smiles": "CC(C)OC1=CC=CC=C1C(=O)NCCCN", + "cid": 54070, + "name": "Compound_54070", + "mw": 236.31 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NCCC[NH3+].[Cl-]", + "cid": 54071, + "name": "Compound_54071", + "mw": 244.72 + }, + { + "smiles": "COC1=CC=CC=C1C(=O)NCCCN", + "cid": 54072, + "name": "Compound_54072", + "mw": 208.26 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)NCCCN", + "cid": 54074, + "name": "Compound_54074", + "mw": 236.31 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", + "cid": 54075, + "name": "Compound_54075", + "mw": 346.86 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", + "cid": 54076, + "name": "Compound_54076", + "mw": 310.39 + }, + { + "smiles": "CC(C)CCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", + "cid": 54077, + "name": "Compound_54077", + "mw": 388.94 + }, + { + "smiles": "CC(C)CCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", + "cid": 54078, + "name": "Compound_54078", + "mw": 352.48 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", + "cid": 54079, + "name": "Compound_54079", + "mw": 374.91 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", + "cid": 54080, + "name": "Compound_54080", + "mw": 338.45 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NC(C)CCC[NH+](CC)CC.[Cl-]", + "cid": 54081, + "name": "Compound_54081", + "mw": 370.97 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NC(C)CCCN(CC)CC", + "cid": 54082, + "name": "Compound_54082", + "mw": 334.5 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCC[NH+](CC)CC.[Cl-]", + "cid": 54083, + "name": "Compound_54083", + "mw": 342.91 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN(CC)CC", + "cid": 54084, + "name": "Compound_54084", + "mw": 306.45 + }, + { + "smiles": "CCCCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2", + "cid": 54085, + "name": "Compound_54085", + "mw": 320.43 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 54086, + "name": "Compound_54086", + "mw": 298.86 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=C(C=C(C=C1C)C)C", + "cid": 54087, + "name": "Compound_54087", + "mw": 262.4 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2", + "cid": 54088, + "name": "Compound_54088", + "mw": 292.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)N(C(=O)C)C(=O)CN2CCCC2.Cl", + "cid": 54089, + "name": "Compound_54089", + "mw": 331.24 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)N(C(=O)C)C(=O)CN2CCCC2", + "cid": 54090, + "name": "Compound_54090", + "mw": 294.78 + }, + { + "smiles": "CC(C[NH3+])C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O.[Cl-]", + "cid": 54091, + "name": "Compound_54091", + "mw": 301.82 + }, + { + "smiles": "CC(CN)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O", + "cid": 54092, + "name": "Compound_54092", + "mw": 265.36 + }, + { + "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O.[Cl-]", + "cid": 54093, + "name": "Compound_54093", + "mw": 357.93 + }, + { + "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2C=CC3=CC=CC=C31)O", + "cid": 54094, + "name": "Compound_54094", + "mw": 321.46 + }, + { + "smiles": "CC[NH+](CC)CC(C)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O.[Cl-]", + "cid": 54095, + "name": "Compound_54095", + "mw": 359.94 + }, + { + "smiles": "CCN(CC)CC(C)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O", + "cid": 54096, + "name": "Compound_54096", + "mw": 323.48 + }, + { + "smiles": "C[NH+]1CCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O.[Br-]", + "cid": 54097, + "name": "Compound_54097", + "mw": 402.38 + }, + { + "smiles": "CN1CCCC1CCC2(C3=CC=CC=C3CCC4=CC=CC=C42)O", + "cid": 54098, + "name": "Compound_54098", + "mw": 321.46 + }, + { + "smiles": "CN(C)CCN1C2=C(C(=CC=C2)Cl)NC3=CC=CC=C3C1=O", + "cid": 54099, + "name": "Compound_54099", + "mw": 315.8 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)OC)NC3=CC=CC=C3C1=O", + "cid": 54100, + "name": "Compound_54100", + "mw": 311.39 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)SC)CC[NH+](C)C.[Cl-]", + "cid": 54101, + "name": "Compound_54101", + "mw": 377.94 + }, + { + "smiles": "CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)SC)CCN(C)C", + "cid": 54102, + "name": "Compound_54102", + "mw": 341.48 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=CC(=C2)C(F)(F)F)NC3=CC=CC=C3C1=O.[Cl-]", + "cid": 54103, + "name": "Compound_54103", + "mw": 385.82 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C3C1=O.[Cl-]", + "cid": 54104, + "name": "Compound_54104", + "mw": 369.32 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C3C1=O", + "cid": 54105, + "name": "Compound_54105", + "mw": 332.86 + }, + { + "smiles": "C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)OC3=CC=CC=C3C1=O.[Cl-]", + "cid": 54106, + "name": "Compound_54106", + "mw": 353.25 + }, + { + "smiles": "CN(C)CCN1C2=C(C=C(C=C2)Cl)OC3=CC=CC=C3C1=O", + "cid": 54107, + "name": "Compound_54107", + "mw": 316.79 + }, + { + "smiles": "C1COP(=O)(O1)N(CCCl)CCCl", + "cid": 54108, + "name": "Compound_54108", + "mw": 248.05 + }, + { + "smiles": "C1CCCOP(=O)(OCC1)N(CCCl)CCCl", + "cid": 54109, + "name": "Compound_54109", + "mw": 304.15 + }, + { + "smiles": "C1CCOP(=O)(OC1)N(CCCl)CCCl", + "cid": 54110, + "name": "Compound_54110", + "mw": 276.1 + }, + { + "smiles": "C1CCOP(=O)(OCC1)N(CCCl)CCCl", + "cid": 54111, + "name": "Compound_54111", + "mw": 290.13 + }, + { + "smiles": "C1COP(=S)(O1)N(CCCl)CCCl", + "cid": 54112, + "name": "Compound_54112", + "mw": 264.11 + }, + { + "smiles": "C1COP(=S)(OC1)N(CCCl)CCCl", + "cid": 54113, + "name": "Compound_54113", + "mw": 278.14 + }, + { + "smiles": "CC1C(OP(=O)(OC1C)N(CCCl)CCCl)C", + "cid": 54114, + "name": "Compound_54114", + "mw": 304.15 + }, + { + "smiles": "CC1(C(OC(=O)O1)(C)C2=CC(=C(C=C2)OC)OC)C", + "cid": 54115, + "name": "Compound_54115", + "mw": 266.29 + }, + { + "smiles": "C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N", + "cid": 54117, + "name": "Compound_54117", + "mw": 435.44 + }, + { + "smiles": "CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1", + "cid": 54120, + "name": "Compound_54120", + "mw": 273.33 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]", + "cid": 54121, + "name": "Compound_54121", + "mw": 360.88 + }, + { + "smiles": "CCCOC1=CC=CC=C1C(=O)NCCCN(CCO)CCO", + "cid": 54122, + "name": "Compound_54122", + "mw": 324.42 + }, + { + "smiles": "C(COC(=O)N)N(CCOC(=O)N)CCOC(=O)N", + "cid": 54123, + "name": "Compound_54123", + "mw": 278.26 + }, + { + "smiles": "CC(C[NH+]1CCCC1)C2(C3=CC=CC=C3C4=CC=CC=C42)O.[Cl-]", + "cid": 54124, + "name": "Compound_54124", + "mw": 329.87 + }, + { + "smiles": "CC(CN1CCCC1)C2(C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 54125, + "name": "Compound_54125", + "mw": 293.41 + }, + { + "smiles": "CCN(CC)CCOC1=C(C(=O)OC1)CC2=CC=CC=C2", + "cid": 54126, + "name": "Compound_54126", + "mw": 289.37 + }, + { + "smiles": "CN(C)CCN(C1=C(C(=O)OC1)CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 54127, + "name": "Compound_54127", + "mw": 336.44 + }, + { + "smiles": "CC1=C(COC1=O)N(CCN(C)C)C2=CC=CC=C2", + "cid": 54130, + "name": "Compound_54130", + "mw": 260.34 + }, + { + "smiles": "CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)C", + "cid": 54133, + "name": "Compound_54133", + "mw": 264.24 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NCC1=CC=CC=C1", + "cid": 54134, + "name": "Compound_54134", + "mw": 289.46 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2CC[NH+](CC2)C.[Cl-]", + "cid": 54135, + "name": "Compound_54135", + "mw": 282.81 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C2CCN(CC2)C", + "cid": 54136, + "name": "Compound_54136", + "mw": 246.35 + }, + { + "smiles": "C1=CC=C2C=[N+](C=CC2=C1)CCC[N+]3=CC=C(C=C3)C=NO.[Br-].[Br-]", + "cid": 54137, + "name": "Compound_54137", + "mw": 453.18 + }, + { + "smiles": "CCN(CC)CCNC(C)CC1(OC2=CC=CC=C2O1)C", + "cid": 54140, + "name": "Compound_54140", + "mw": 292.42 + }, + { + "smiles": "C1OC2=C(O1)C=C(C(=C2)CO)CO", + "cid": 54141, + "name": "Compound_54141", + "mw": 182.17 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)[NH2+]C.[Cl-]", + "cid": 54142, + "name": "Compound_54142", + "mw": 201.65 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)NC", + "cid": 54143, + "name": "Compound_54143", + "mw": 165.19 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCC[NH+]3CCCCC3.[Br-]", + "cid": 54144, + "name": "Compound_54144", + "mw": 386.33 + }, + { + "smiles": "CC1(OC2=CC=CC=C2O1)CCOCCCN3CCCCC3", + "cid": 54145, + "name": "Compound_54145", + "mw": 305.42 + }, + { + "smiles": "C1CC(=NC1)NNC(=O)C2=CC=CO2", + "cid": 54147, + "name": "Compound_54147", + "mw": 193.21 + }, + { + "smiles": "C1CC(=NC1)NNC(=O)C2=CC=CC=C2", + "cid": 54149, + "name": "Compound_54149", + "mw": 203.25 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]", + "cid": 54151, + "name": "Compound_54151", + "mw": 327.9 + }, + { + "smiles": "CCCCCCCCCCOC(=O)C(C1=CC=CC=C1)N", + "cid": 54152, + "name": "Compound_54152", + "mw": 291.44 + }, + { + "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]", + "cid": 54153, + "name": "Compound_54153", + "mw": 355.95 + }, + { + "smiles": "CCCCCC(C1=CC=CC=C1)C(=O)OCCCN(CC)CC", + "cid": 54154, + "name": "Compound_54154", + "mw": 319.49 + }, + { + "smiles": "CCCC(C)C(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 54155, + "name": "Compound_54155", + "mw": 341.92 + }, + { + "smiles": "CCCC(C)C(C1=CC=CC=C1)C(=O)OCCN(CC)CC", + "cid": 54156, + "name": "Compound_54156", + "mw": 305.46 + }, + { + "smiles": "CCCCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC", + "cid": 54157, + "name": "Compound_54157", + "mw": 291.44 + }, + { + "smiles": "CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C", + "cid": 54158, + "name": "Compound_54158", + "mw": 387.23 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)O", + "cid": 54159, + "name": "Compound_54159", + "mw": 213.24 + }, + { + "smiles": "CS(=O)(=O)[O-].C1CC2C(C2[NH3+])CCC=C1", + "cid": 54160, + "name": "Compound_54160", + "mw": 233.33 + }, + { + "smiles": "C/1CC2C(C2N)CC/C=C1", + "cid": 54161, + "name": "Compound_54161", + "mw": 137.23 + }, + { + "smiles": "CSC1=CC2=C(C=C1)N=CN(C2=O)C=CC(=O)O", + "cid": 54162, + "name": "Compound_54162", + "mw": 262.29 + }, + { + "smiles": "CC1=NC(=CC2=CC(=C(C=C2)OC)OC)C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC", + "cid": 54163, + "name": "Compound_54163", + "mw": 397.39 + }, + { + "smiles": "CCN(CC)CCCNC1=CC=C(C2=NO[N+](=C12)[O-])[N+](=O)[O-]", + "cid": 54164, + "name": "Compound_54164", + "mw": 309.33 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 54165, + "name": "Compound_54165", + "mw": 372.94 + }, + { + "smiles": "CCCCN(CCCC)CCOCCOC(=O)C1=CC=C(C=C1)N", + "cid": 54166, + "name": "Compound_54166", + "mw": 336.48 + }, + { + "smiles": "CC[NH+](CC)CCCC(C)OC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 54167, + "name": "Compound_54167", + "mw": 314.86 + }, + { + "smiles": "CCN(CC)CCCC(C)OC(=O)C1=CC=C(C=C1)N", + "cid": 54168, + "name": "Compound_54168", + "mw": 278.4 + }, + { + "smiles": "C[NH+](C)CCOCCOC(=O)C1=CC=C(C=C1)N.[Cl-]", + "cid": 54169, + "name": "Compound_54169", + "mw": 288.77 + }, + { + "smiles": "CN(C)CCOCCOC(=O)C1=CC=C(C=C1)N", + "cid": 54170, + "name": "Compound_54170", + "mw": 252.31 + }, 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410.99 + }, + { + "smiles": "CCCCN(C1=CC=C(C=C1)C(=O)OCCCC)C(=O)CN2CCCCC2", + "cid": 54179, + "name": "Compound_54179", + "mw": 374.53 + }, + { + "smiles": "CCCCN(CCCC)CCOCC1=CC=C(C=C1)C(=O)OCCN(CCCC)CCCC", + "cid": 54180, + "name": "Compound_54180", + "mw": 462.72 + }, + { + "smiles": "CCCCN(CCCC)CCCOCC1=CC=C(C=C1)C(=O)OCCCN(CCCC)CCCC", + "cid": 54181, + "name": "Compound_54181", + "mw": 490.77 + }, + { + "smiles": "CCCCN(CCCC)CCCOCC1=CC=C(C=C1)C(=O)OCC", + "cid": 54182, + "name": "Compound_54182", + "mw": 349.52 + }, + { + "smiles": "CCCCOC(=O)C1=CC=C(C=C1)COCCN(CC)CC", + "cid": 54183, + "name": "Compound_54183", + "mw": 307.43 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)COCCN(CC)CC", + "cid": 54184, + "name": "Compound_54184", + "mw": 420.64 + }, + { + "smiles": "CCN(CC)CCOCC1=CC=C(C=C1)C(=O)OCC", + "cid": 54185, + "name": "Compound_54185", + "mw": 279.38 + }, + { + "smiles": "CCN(CC)C(COC(=O)C1=CC=CC=C1)C(C2=CC=CC=C2)O", + "cid": 54186, + "name": "Compound_54186", + "mw": 327.42 + }, + { + "smiles": "CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)CN(CC)CC", + "cid": 54187, + "name": "Compound_54187", + "mw": 376.59 + }, + { + "smiles": "CCN(CC)CC1=C(C=CC(=C1)C(=O)OCC)O", + "cid": 54188, + "name": "Compound_54188", + "mw": 251.33 + }, + { + "smiles": "CCN(CC)CCCOCC1=CC=C(C=C1)C(=O)OCC", + "cid": 54189, + "name": "Compound_54189", + "mw": 293.41 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C=C1)O)CN2CCOCC2", + "cid": 54190, + "name": "Compound_54190", + "mw": 265.31 + }, + { + "smiles": "C1=CC(=CC=C1C#N)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O", + "cid": 54191, + "name": "Compound_54191", + "mw": 353.36 + }, + { + "smiles": "C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 54192, + "name": "Compound_54192", + "mw": 568.54 + }, + { + "smiles": "C1=CC(=CC=C1CCN)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O", + "cid": 54193, + "name": "Compound_54193", + "mw": 451.48 + }, + { + "smiles": "CCNC1=CC=C(C2=CC=CC=C21)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O", + "cid": 54194, + "name": "Compound_54194", + "mw": 501.54 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C(=CC3=C2)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O", + "cid": 54195, + "name": "Compound_54195", + "mw": 541.52 + }, + { + "smiles": "CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O", + "cid": 54196, + "name": "Compound_54196", + "mw": 636.66 + }, + { + "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)CO", + "cid": 54198, + "name": "Compound_54198", + "mw": 168.15 + }, + { + "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-].[K+].[K+]", + "cid": 54200, + "name": "Compound_54200", + "mw": 652.61 + }, + { + "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-]", + "cid": 54201, + "name": "Compound_54201", + "mw": 576.43 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-])OC.[K+].[K+]", + "cid": 54202, + "name": "Compound_54202", + "mw": 682.64 + }, + { + "smiles": "COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-])OC", + "cid": 54203, + "name": "Compound_54203", + "mw": 606.46 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2", + "cid": 54204, + "name": "Compound_54204", + "mw": 296.32 + }, + { + "smiles": "C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-].[K+].[K+]", + "cid": 54205, + "name": "Compound_54205", + "mw": 622.58 + }, + { + "smiles": "C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-]", + "cid": 54206, + "name": "Compound_54206", + "mw": 546.4 + }, + { + "smiles": "CC1=CC(=CC(=C1Br)C)NC(=O)N(C)C", + "cid": 54207, 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"CCOC(=O)C1(CO1)CCCCCC2=CC=CC=C2", + "cid": 54216, + "name": "Compound_54216", + "mw": 262.35 + }, + { + "smiles": "CCOC(=O)C1(CO1)CCCCCC2=CC=C(C=C2)Cl", + "cid": 54217, + "name": "Compound_54217", + "mw": 296.79 + }, + { + "smiles": "C1C(O1)(CCCCCC2=CC=CC=C2)C(=O)O", + "cid": 54219, + "name": "Compound_54219", + "mw": 234.3 + }, + { + "smiles": "C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O", + "cid": 54221, + "name": "Compound_54221", + "mw": 268.74 + }, + { + "smiles": "CCOC(=O)C1(CO1)CCCC2=CC=C(C=C2)F", + "cid": 54222, + "name": "Compound_54222", + "mw": 252.28 + }, + { + "smiles": "CCOC(=O)C1(CO1)CCCC2=CC(=C(C=C2)Cl)Cl", + "cid": 54223, + "name": "Compound_54223", + "mw": 303.18 + }, + { + "smiles": "CCOC(=O)C1(CO1)CCCCCCCC2=CC=C(C=C2)Cl", + "cid": 54224, + "name": "Compound_54224", + "mw": 324.85 + }, + { + "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=CC=C3", + "cid": 54225, + "name": "Compound_54225", + "mw": 295.29 + }, + { + "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl", + "cid": 54226, + "name": "Compound_54226", + "mw": 329.74 + }, + { + "smiles": "COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)F", + "cid": 54227, + "name": "Compound_54227", + "mw": 313.28 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CC(=O)OC)OC2=O", + "cid": 54228, + "name": "Compound_54228", + "mw": 309.32 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CC(=O)OC)OC2=O", + "cid": 54229, + "name": "Compound_54229", + "mw": 325.32 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=CC=C3)C(=O)OC", + "cid": 54230, + "name": "Compound_54230", + "mw": 309.32 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl)C(=O)OC", + "cid": 54231, + "name": "Compound_54231", + "mw": 343.77 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Br)C(=O)OC", + "cid": 54232, + "name": "Compound_54232", + "mw": 388.22 + }, + { + "smiles": "CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)F)C(=O)OC", + "cid": 54233, 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"CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2OC(=O)C)OC)OC)COC.[Br-]", + "cid": 54249, + "name": "Compound_54249", + "mw": 768.7 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2OC(=O)C)OC)OC)COC", + "cid": 54250, + "name": "Compound_54250", + "mw": 687.78 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3", + "cid": 54253, + "name": "Compound_54253", + "mw": 340.4 + }, + { + "smiles": "COC1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3", + "cid": 54254, + "name": "Compound_54254", + "mw": 370.43 + }, + { + "smiles": "CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl", + "cid": 54259, + "name": "Compound_54259", + "mw": 353.98 + }, + { + "smiles": "CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C", + "cid": 54260, + "name": "Compound_54260", + "mw": 317.52 + }, + { + "smiles": "CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(CC(C(=O)N)N)O)O", + "cid": 54262, + "name": "Compound_54262", + "mw": 423.47 + }, + { + "smiles": "CCOC(=O)C(C)N(C1=CC=C(C=C1)N=NN(C)C)C(=O)CC2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 54263, + "name": "Compound_54263", + "mw": 470.57 + }, + { + "smiles": "CC(=O)NC1=CC(=CC=C1)OCCCN2CCN(CC2)C3=CC=CC=C3", + "cid": 54264, + "name": "Compound_54264", + "mw": 353.47 + }, + { + "smiles": "CS(=O)(=O)C1=C(N=C(N=C1Cl)N)N", + "cid": 54265, + "name": "Compound_54265", + "mw": 222.66 + }, + { + "smiles": "CC1=CC(=CC(=C1SC)C)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O", + "cid": 54266, + "name": "Compound_54266", + "mw": 378.49 + }, + { + "smiles": "CC(=O)NC(CSCCCl)C(=O)OC", + "cid": 54268, + "name": "Compound_54268", + "mw": 239.72 + }, + { + "smiles": "CC(C(C)Cl)SCC(C(=O)OC)NC(=O)C", + "cid": 54269, + "name": "Compound_54269", + "mw": 267.78 + }, + { + "smiles": "CC(=O)NC(CSCCI)C(=O)OC", + "cid": 54270, + "name": "Compound_54270", + "mw": 331.18 + }, + { + "smiles": 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"CN[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl", + "cid": 54375, + "name": "Compound_54375", + "mw": 306.24 + }, + { + "smiles": "CNC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4C2=O", + "cid": 54376, + "name": "Compound_54376", + "mw": 260.3 + }, + { + "smiles": "C1CCC(C2CC2C1)[NH3+].[Cl-]", + "cid": 54377, + "name": "Compound_54377", + "mw": 161.68 + }, + { + "smiles": "C1CCC(C2CC2C1)N", + "cid": 54378, + "name": "Compound_54378", + "mw": 125.22 + }, + { + "smiles": "CC[NH2+]C1CCC2C1C2.C(=O)(C(=O)[O-])O", + "cid": 54379, + "name": "Compound_54379", + "mw": 215.25 + }, + { + "smiles": "CCNC1CCC2C1C2", + "cid": 54380, + "name": "Compound_54380", + "mw": 125.21 + }, + { + "smiles": "C1C2C1CC(C2)NC3=CC=CC=C3C(=O)O", + "cid": 54381, + "name": "Compound_54381", + "mw": 217.27 + }, + { + "smiles": "CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F", + "cid": 54382, + "name": "Compound_54382", + "mw": 418.74 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C5=CC=CC=C5C=C4", + "cid": 54383, 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54392, + "name": "Compound_54392", + "mw": 383.49 + }, + { + "smiles": "CCN(CC)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 54393, + "name": "Compound_54393", + "mw": 401.94 + }, + { + "smiles": "CN(C)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=C(C=C2)OC", + "cid": 54395, + "name": "Compound_54395", + "mw": 403.91 + }, + { + "smiles": "CCN(CC)CCNC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=C(C=C2)OC", + "cid": 54397, + "name": "Compound_54397", + "mw": 431.96 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C)N(C1=CC=C(C=C1)OCC)C(=O)C2=CC=CC=C2Cl", + "cid": 54399, + "name": "Compound_54399", + "mw": 445.99 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 54400, + "name": "Compound_54400", + "mw": 390.91 + }, + { + "smiles": "CCN(CC)CCOC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 54401, + "name": "Compound_54401", + "mw": 354.45 + }, + { + "smiles": "CN(C)CCOC(=O)CCN(C1=CC(=CC=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 54403, + "name": "Compound_54403", + "mw": 374.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C)(C)N(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 54404, + "name": "Compound_54404", + "mw": 416.95 + }, + { + "smiles": "C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 54405, + "name": "Compound_54405", + "mw": 442.23 + }, + { + "smiles": "CC(C)(C(=O)OCCN(C)C)N(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2", + "cid": 54407, + "name": "Compound_54407", + "mw": 388.9 + }, + { + "smiles": "CCN(CC)CCNC1=CC=CC=C1C", + "cid": 54408, + "name": "Compound_54408", + "mw": 206.33 + }, + { + "smiles": "CCCNCC(COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)O.C(=CC(=O)O)C(=O)O", + "cid": 54409, + "name": "Compound_54409", + "mw": 469.49 + }, + { + "smiles": "CCCNCC(COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)O", + "cid": 54410, + "name": "Compound_54410", + "mw": 353.42 + }, + { + "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N.OS(=O)(=O)O", + "cid": 54413, + "name": "Compound_54413", + "mw": 565.6 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(C[NH+]2CC4=CC=CC=C4)O.[Cl-]", + "cid": 54414, + "name": "Compound_54414", + "mw": 457.95 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(CN2CC4=CC=CC=C4)O", + "cid": 54415, + "name": "Compound_54415", + "mw": 421.49 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O)O.C(CCC(=O)[O-])CC(=O)O", + "cid": 54416, + "name": "Compound_54416", + "mw": 433.46 + }, + { + "smiles": "COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O", + "cid": 54417, + "name": "Compound_54417", + "mw": 287.31 + }, + { + "smiles": "C1C(C2=C(C[NH+]1CC3=CC=CC=C3)C=CC(=C2)O)O.[Cl-]", + "cid": 54418, + "name": "Compound_54418", + "mw": 291.78 + }, + { + "smiles": "C1C(C2=C(CN1CC3=CC=CC=C3)C=CC(=C2)O)O", + "cid": 54419, + "name": "Compound_54419", + "mw": 255.32 + }, + { + "smiles": "C1COCCN1CCOC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O", + "cid": 54420, + "name": "Compound_54420", + "mw": 352.39 + }, + { + "smiles": "C1COCCN1CCCOC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O", + "cid": 54421, + "name": "Compound_54421", + "mw": 366.42 + }, + { + "smiles": "CN1C=CC=C1C=C(C#N)C#N", + "cid": 54422, + "name": "Compound_54422", + "mw": 157.18 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O.Cl", + "cid": 54423, + "name": "Compound_54423", + "mw": 509.08 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O", + "cid": 54424, + "name": "Compound_54424", + "mw": 472.62 + }, + { + "smiles": "C1=CSC(=C1)C=NNC(=O)C2=CC=NC=C2", + "cid": 54425, + "name": "Compound_54425", + "mw": 231.28 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN(C=N2)C(=O)C3=CC=CC=C3", + "cid": 54426, + "name": "Compound_54426", + "mw": 249.27 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN(C=N2)CC(=O)C3=CC=CC=C3", + "cid": 54427, + "name": "Compound_54427", + "mw": 263.3 + }, + { + "smiles": "CCCCOC(=O)NC1=CC=CC=C1OCC(C[NH2+]C(C)C)O.[Cl-]", + "cid": 54428, + "name": "Compound_54428", + "mw": 360.88 + 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"name": "Compound_54445", + "mw": 189.21 + }, + { + "smiles": "C1=CC(=CC=C1C=C2C(=O)N(C(=O)N2)CC(=O)O)Cl", + "cid": 54450, + "name": "Compound_54450", + "mw": 280.67 + }, + { + "smiles": "CC1=CC=C(C=C1)NC(C(=O)C2=CC=CC=C2)NC3=CC=C(C=C3)C", + "cid": 54453, + "name": "Compound_54453", + "mw": 330.43 + }, + { + "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C", + "cid": 54454, + "name": "Compound_54454", + "mw": 418.57 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CC[NH2+]1)O)O.[Cl-]", + "cid": 54455, + "name": "Compound_54455", + "mw": 215.68 + }, + { + "smiles": "CC1C2=CC(=C(C=C2CCN1)O)O", + "cid": 54456, + "name": "Compound_54456", + "mw": 179.22 + }, + { + "smiles": "CCCC[NH+]1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl.[Cl-]", + "cid": 54457, + "name": "Compound_54457", + "mw": 325.28 + }, + { + "smiles": "CCCCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl", + "cid": 54458, + "name": "Compound_54458", + "mw": 288.82 + }, + { + "smiles": "C1CN=C(N1)C2COC3=CC=CC=C3O2", + "cid": 54459, + "name": "Compound_54459", + "mw": 204.23 + }, + { + "smiles": "CN(C(=O)OCCOC(=O)N(C)N=O)N=O", + "cid": 54460, + "name": "Compound_54460", + "mw": 234.17 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl)C(=O)CCN", + "cid": 54462, + "name": "Compound_54462", + "mw": 409.23 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)CC[NH3+].[Cl-]", + "cid": 54465, + "name": "Compound_54465", + "mw": 479.24 + }, + { + "smiles": "C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)CCN", + "cid": 54466, + "name": "Compound_54466", + "mw": 442.78 + }, + { + "smiles": "CCCCNC(=O)C[NH2+]C1=C2C=CC(=CC2=NC=C1)Cl.[Cl-]", + "cid": 54467, + "name": "Compound_54467", + "mw": 328.24 + }, + { + "smiles": "CCCCNC(=O)CNC1=C2C=CC(=CC2=NC=C1)Cl", + "cid": 54468, + "name": "Compound_54468", + "mw": 291.78 + }, + { + "smiles": "CC(C)(C)NC(=O)C[NH2+]C1=C2C=CC(=CC2=NC=C1)Cl.[Cl-]", + "cid": 54469, + "name": "Compound_54469", + "mw": 328.24 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"CC1=C2C=CC3=C(C2=C(C4=C1C=C(C=C4)OC(=O)C)C)C=CC(=C3)OC(=O)C", + "cid": 54478, + "name": "Compound_54478", + "mw": 372.42 + }, + { + "smiles": "CC1=C2C(=CC3=C1C=CC(=C3)O)C=CC4=C2C=CC(=C4)O", + "cid": 54479, + "name": "Compound_54479", + "mw": 274.32 + }, + { + "smiles": "CC1=C2C=C(C=CC2=CC3=C1C=CC4=C3C=CC(=C4)O)O", + "cid": 54480, + "name": "Compound_54480", + "mw": 274.32 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", + "cid": 54481, + "name": "Compound_54481", + "mw": 368.39 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCC2", + "cid": 54482, + "name": "Compound_54482", + "mw": 278.35 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", + "cid": 54483, + "name": "Compound_54483", + "mw": 382.41 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", + "cid": 54484, + "name": "Compound_54484", + "mw": 292.38 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54485, + "name": "Compound_54485", + "mw": 356.89 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", + "cid": 54486, + "name": "Compound_54486", + "mw": 320.43 + }, + { + "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCC2.C(=O)(C(=O)[O-])O", + "cid": 54487, + "name": "Compound_54487", + "mw": 438.52 + }, + { + "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCC2", + "cid": 54488, + "name": "Compound_54488", + "mw": 348.49 + }, + { + "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54489, + "name": "Compound_54489", + "mw": 328.84 + }, + { + "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 54490, + "name": "Compound_54490", + "mw": 292.38 + }, + { + "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54491, + "name": "Compound_54491", + "mw": 342.87 + }, + { + "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 54492, + "name": "Compound_54492", + "mw": 306.41 + }, + { + "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54493, + "name": "Compound_54493", + "mw": 356.89 + }, + { + "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 54494, + "name": "Compound_54494", + "mw": 320.43 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54495, + "name": "Compound_54495", + "mw": 370.92 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 54496, + "name": "Compound_54496", + "mw": 334.46 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 54497, + "name": "Compound_54497", + "mw": 384.95 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 54498, + "name": "Compound_54498", + "mw": 348.49 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", + "cid": 54499, + "name": "Compound_54499", + "mw": 382.41 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54500, + "name": "Compound_54500", + "mw": 292.38 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", + "cid": 54501, + "name": "Compound_54501", + "mw": 396.44 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54502, + "name": "Compound_54502", + "mw": 306.41 + }, + { + "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.C(=O)(C(=O)[O-])O", + "cid": 54503, + "name": "Compound_54503", + "mw": 410.47 + }, + { + "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54504, + "name": "Compound_54504", + "mw": 320.43 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54505, + "name": "Compound_54505", + "mw": 370.92 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54506, + "name": "Compound_54506", + "mw": 334.46 + }, + { + "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54507, + "name": "Compound_54507", + "mw": 384.95 + }, + { + "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54508, + "name": "Compound_54508", + "mw": 348.49 + }, + { + "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54509, + "name": "Compound_54509", + "mw": 342.87 + }, + { + "smiles": "CCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", + "cid": 54510, + "name": "Compound_54510", + "mw": 306.41 + }, + { + "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54511, + "name": "Compound_54511", + "mw": 356.89 + }, + { + "smiles": "CCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", + "cid": 54512, + "name": "Compound_54512", + "mw": 320.43 + }, + { + "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54513, + "name": "Compound_54513", + "mw": 370.92 + }, + { + "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", + "cid": 54514, + "name": "Compound_54514", + "mw": 334.46 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54515, + "name": "Compound_54515", + "mw": 384.95 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", + "cid": 54516, + "name": "Compound_54516", + "mw": 348.49 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54517, + "name": "Compound_54517", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCC2", + "cid": 54518, + "name": "Compound_54518", + "mw": 362.51 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 54519, + "name": "Compound_54519", + "mw": 342.87 + }, + { + "smiles": "COCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 54520, + "name": "Compound_54520", + "mw": 306.41 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.C(=O)(C(=O)[O-])O", + "cid": 54521, + "name": "Compound_54521", + "mw": 410.47 + }, + { + "smiles": "CCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 54522, + "name": "Compound_54522", + "mw": 320.43 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 54523, + "name": "Compound_54523", + "mw": 384.95 + }, + { + "smiles": "CCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCCC2", + "cid": 54524, + "name": "Compound_54524", + "mw": 348.49 + }, + { + "smiles": "CCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 54525, + "name": 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"Compound_54533", + "mw": 384.95 + }, + { + "smiles": "CCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", + "cid": 54534, + "name": "Compound_54534", + "mw": 348.49 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 54535, + "name": "Compound_54535", + "mw": 398.98 + }, + { + "smiles": "CCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", + "cid": 54536, + "name": "Compound_54536", + "mw": 362.51 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCC[NH+]2CCCCCC2.[Cl-]", + "cid": 54537, + "name": "Compound_54537", + "mw": 413.0 + }, + { + "smiles": "CCCCCCOCC1=CC(=CC=C1)NC(=O)OCCN2CCCCCC2", + "cid": 54538, + "name": "Compound_54538", + "mw": 376.54 + }, + { + "smiles": "CC1=CC(=C2C=CC3=C(C2=C1)C=C(C=C3)[N+](=O)[O-])C", + "cid": 54539, + "name": "Compound_54539", + "mw": 251.28 + }, + { + "smiles": "CC1=CC(=CC2=C1C=CC3=C2C=CC4=CC=CC=C43)[N+](=O)[O-]", + "cid": 54540, + "name": "Compound_54540", + "mw": 287.32 + }, + { + "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]", + "cid": 54541, + "name": "Compound_54541", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOCC1=CC=CC=C1NC(=O)OCCN2CCCCC2", + "cid": 54542, + "name": "Compound_54542", + "mw": 362.51 + }, + { + "smiles": "CC1=CC(=CC2=CC3=CC=CC=C3C=C12)[N+](=O)[O-]", + "cid": 54543, + "name": "Compound_54543", + "mw": 237.26 + }, + { + "smiles": "CC1=CC(=CC2=C1C=CC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 54544, + "name": "Compound_54544", + "mw": 237.26 + }, + { + "smiles": "CC1=CC(=C(C2=CC3=CC=CC=C3C=C12)C)[N+](=O)[O-]", + "cid": 54545, + "name": "Compound_54545", + "mw": 251.28 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=NC(=CC=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC", + "cid": 54546, + "name": "Compound_54546", + "mw": 525.56 + }, + { + "smiles": "COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O", + "cid": 54547, + "name": "Compound_54547", + "mw": 427.46 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O", + "cid": 54548, + "name": "Compound_54548", + "mw": 837.06 + }, + { + "smiles": "C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3Br)Br", + "cid": 54549, + "name": "Compound_54549", + "mw": 420.88 + }, + { + "smiles": "CCOCCOC(=O)C1=NC2=C(O1)C=CC(=C2)Cl", + "cid": 54550, + "name": "Compound_54550", + "mw": 269.68 + }, + { + "smiles": "C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C=CC2=O", + "cid": 54551, + "name": "Compound_54551", + "mw": 203.15 + }, + { + "smiles": "C[NH+]1CCC=C2C1C(C3=CC=CC=C23)O.[Cl-]", + "cid": 54552, + "name": "Compound_54552", + "mw": 237.73 + }, + { + "smiles": "CN1CCC=C2C1C(C3=CC=CC=C23)O", + "cid": 54553, + "name": "Compound_54553", + "mw": 201.27 + }, + { + "smiles": "C[NH+]1CCC=C2C1C(C3=CC=CC=C23)OC(=O)C4=CC=CC=C4.[Cl-]", + "cid": 54554, + "name": "Compound_54554", + "mw": 341.84 + }, + { + "smiles": "CN1CCC=C2C1C(C3=CC=CC=C23)OC(=O)C4=CC=CC=C4", + "cid": 54555, + "name": "Compound_54555", + "mw": 305.38 + }, + { + "smiles": "CC.CCCOCC1=CC=CC=C1NC(=O)OCC.C[NH+]1CCCC1.C(=O)(C(=O)[O-])O", + "cid": 54556, + "name": "Compound_54556", + "mw": 442.55 + }, + { + "smiles": "CCCOCC1=CC=CC=C1NC(=O)OCC", + "cid": 54557, + "name": "Compound_54557", + "mw": 237.3 + }, + { + "smiles": "C1=CC(=CC=C1CC2=C(N=C(NC2=O)N)O)C(=O)O", + "cid": 54558, + "name": "Compound_54558", + "mw": 261.24 + }, + { + "smiles": "CN(C(=O)ON1C(=O)CCC1=O)N=O", + "cid": 54560, + "name": "Compound_54560", + "mw": 201.14 + }, + { + "smiles": "C1CC(=O)N(C1=O)OC(=O)N(CCCl)N=O", + "cid": 54561, + "name": "Compound_54561", + "mw": 249.61 + }, + { + "smiles": "CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3", + "cid": 54562, + "name": "Compound_54562", + "mw": 219.33 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OC2C[NH+]3CCC2CC3.[Cl-]", + "cid": 54563, + "name": "Compound_54563", + "mw": 309.84 + }, + { + "smiles": "CCC(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3", + "cid": 54564, + "name": "Compound_54564", + "mw": 273.38 + }, + { + "smiles": "C1CC2CC3CCCC4C3C5C2C(C1)CC(=O)C5C(=O)C4", + "cid": 54565, + "name": "Compound_54565", + "mw": 286.42 + }, + { + "smiles": "CCCC(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N", + "cid": 54566, + "name": "Compound_54566", + "mw": 262.31 + }, + { + "smiles": "CN(C)CCCN1C=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 54567, + "name": "Compound_54567", + "mw": 305.43 + }, + { + "smiles": "C[NH+](C)CCOC1=CC2=C(C3=CC=CC=C31)C4=CC=CC=C4C2=O.[Cl-]", + "cid": 54568, + "name": "Compound_54568", + "mw": 353.85 + }, + { + "smiles": "CN(C)CCOC1=CC2=C(C3=CC=CC=C31)C4=CC=CC=C4C2=O", + "cid": 54569, + "name": "Compound_54569", + "mw": 317.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 54570, + "name": "Compound_54570", + "mw": 547.56 + }, + { + "smiles": "CCN(CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 54571, + "name": "Compound_54571", + "mw": 355.43 + }, + { + "smiles": "CC[NH+](CC)CC[NH2+]C[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 54572, + "name": "Compound_54572", + "mw": 413.39 + }, + { + "smiles": "CCN(CC)CCNC[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 54573, + "name": "Compound_54573", + "mw": 340.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@@H]5[C@@H](O5)[C@@H]([C@H]4O)O", + "cid": 54576, + "name": "Compound_54576", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3[C@H]5[C@H](O5)[C@@H]([C@H]4O)O", + "cid": 54577, + "name": "Compound_54577", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC5=C4C3=CC=C5", + "cid": 54578, + "name": "Compound_54578", + "mw": 280.33 + }, + { + "smiles": "C[C@@]1(CCC2C1(CCC3C2CC[C@]45C3(CC(=C([C@]4(O5)C)O)C#N)C)C)O", + "cid": 54579, + "name": "Compound_54579", + "mw": 357.49 + }, + { + "smiles": "CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF", + "cid": 54580, + "name": "Compound_54580", + "mw": 500.58 + }, + { + "smiles": "CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCCl", + "cid": 54581, + "name": "Compound_54581", + "mw": 517.03 + }, + { + "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C2=CN=CC=C2)C", + "cid": 54582, + "name": "Compound_54582", + "mw": 310.43 + }, + { + "smiles": "C[Si]1(OCCN(CCO1)CCOC(=O)C2=CC=NC=C2)C", + "cid": 54583, + "name": "Compound_54583", + "mw": 310.43 + }, + { + "smiles": "C(CO)N(CC(=O)O)N=O", + "cid": 54584, + "name": "Compound_54584", + "mw": 148.12 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O", + "cid": 54585, + "name": "Compound_54585", + "mw": 357.32 + }, + { + "smiles": "CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O", + "cid": 54586, + "name": "Compound_54586", + "mw": 467.49 + }, + { + "smiles": "C[Si](C)(C)CCSCCN", + "cid": 54587, + "name": "Compound_54587", + "mw": 177.39 + }, + { + "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3", + "cid": 54588, + "name": "Compound_54588", + "mw": 313.83 + }, + { + "smiles": "CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)Br)C3=CC=CC=C3", + "cid": 54589, + "name": "Compound_54589", + "mw": 358.28 + }, + { + "smiles": "C1CCC(CC1)OC(=O)N(CCCl)N=O", + "cid": 54590, + "name": "Compound_54590", + "mw": 234.68 + }, + { + "smiles": "CC1(CCCC1CC2=CC=CC=C2)NC=O", + "cid": 54591, + "name": "Compound_54591", + "mw": 217.31 + }, + { + "smiles": "CCCCN.CCCCN.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 54593, + "name": "Compound_54593", + "mw": 290.14 + }, + { + "smiles": "CN.CN.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 54594, + "name": "Compound_54594", + "mw": 205.98 + }, + { + "smiles": "C1CCNCC1.C1CCNCC1.C1CCNCC1.C1CCNCC1.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 54595, + "name": "Compound_54595", + "mw": 484.46 + }, + { + "smiles": "COC1=CC=CC(=C1)N.COC1=CC=CC(=C1)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 54596, + "name": "Compound_54596", + "mw": 390.17 + }, + { + "smiles": "C1=CC=C(C(=C1)N)N.C(=O)(C(=O)[O-])[O-].[Fe+2]", + "cid": 54597, + "name": "Compound_54597", + "mw": 252.01 + }, + { + "smiles": "C1=CSC(=C1)C(=O)C=CC2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl", + "cid": 54598, + "name": "Compound_54598", + "mw": 357.21 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)C", + "cid": 54599, + "name": "Compound_54599", + "mw": 432.56 + }, + { + "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 54600, + "name": "Compound_54600", + "mw": 367.32 + }, + { + "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl", + "cid": 54601, + "name": "Compound_54601", + "mw": 330.86 + }, + { + "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 54602, + "name": "Compound_54602", + "mw": 347.89 + }, + { + "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N", + "cid": 54603, + "name": "Compound_54603", + "mw": 311.43 + }, + { + "smiles": "C[NH+](C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-].[Cl-]", + "cid": 54604, + "name": "Compound_54604", + "mw": 377.87 + }, + { + "smiles": "CN(C)CCCC(C1=CC=CC=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]", + "cid": 54605, + "name": "Compound_54605", + "mw": 341.41 + }, + { + "smiles": "CC(=O)NC(CCCN(C)C)C1=CC=CC=C1.Cl", + "cid": 54606, + "name": "Compound_54606", + "mw": 270.8 + }, + { + "smiles": "CC(=O)NC(CCCN(C)C)C1=CC=CC=C1", + "cid": 54607, + "name": "Compound_54607", + "mw": 234.34 + }, + { + "smiles": "C1CCN(C1)C(=O)CC2=CC3=C(C=CC=N3)N=N2", + "cid": 54608, + "name": "Compound_54608", + "mw": 242.28 + }, + { + "smiles": "CCCNC(=O)CC1=NC2=CC=CC=C2N=N1", + "cid": 54609, + "name": "Compound_54609", + "mw": 230.27 + }, + { + "smiles": "CC1=C2C(=C(C3=CC=CC=C13)COS(=O)(=O)O)C=CC4=CC=CC=C42", + "cid": 54611, + "name": "Compound_54611", + "mw": 352.41 + }, + { + "smiles": "CC1C(OC(=O)O1)COC(=O)C2C(SC3[NH+]2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C.[Cl-]", + "cid": 54612, + "name": "Compound_54612", + "mw": 499.97 + }, + { + "smiles": "CC1C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C", + "cid": 54613, + "name": "Compound_54613", + "mw": 463.51 + }, + { + "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=C2C=C[C@H]([C@@H]4O)O", + "cid": 54614, + "name": "Compound_54614", + "mw": 276.33 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NNN2C=NC3=NC(=O)NC(=O)C3=N2.O.O", + "cid": 54615, + "name": "Compound_54615", + "mw": 336.27 + }, + { + "smiles": "C1=CN=CC=C1C(=O)NNN2C=NC3=NC(=O)NC(=O)C3=N2", + "cid": 54616, + "name": "Compound_54616", + "mw": 300.24 + }, + { + "smiles": "CN1C2=C(C(=O)N(C1=O)C)N=NC(=N2)C(C#N)C#N", + "cid": 54617, + "name": "Compound_54617", + "mw": 257.21 + }, + { + "smiles": "CC[NH+]=C(C1=CC=CC=C1)NC2=CC=C(C=C2)OCC[NH+](C(C)C)C(C)C.[Br-].[Br-]", + "cid": 54618, + "name": "Compound_54618", + "mw": 529.36 + }, + { + "smiles": "CCN=C(C1=CC=CC=C1)NC2=CC=C(C=C2)OCCN(C(C)C)C(C)C", + "cid": 54619, + "name": "Compound_54619", + "mw": 367.54 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NCC=C)C2=CC=CC=C2)C(C)C", + "cid": 54621, + "name": "Compound_54621", + "mw": 379.55 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]CC2=CC=CC=C2)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54622, + "name": "Compound_54622", + "mw": 502.53 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NCC2=CC=CC=C2)C3=CC=CC=C3)C(C)C", + "cid": 54623, + "name": "Compound_54623", + "mw": 429.61 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", + "cid": 54624, + "name": "Compound_54624", + "mw": 577.41 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", + "cid": 54625, + "name": "Compound_54625", + "mw": 415.58 + }, + { + "smiles": "CC(C)[NH+](CCSC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", + "cid": 54626, + "name": "Compound_54626", + "mw": 593.47 + }, + { + "smiles": "CC(C)N(CCSC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", + "cid": 54627, + "name": "Compound_54627", + "mw": 431.65 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=CC(=C1)NC(=[NH+]C2=CC=CC=C2)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54628, + "name": "Compound_54628", + "mw": 488.5 + }, + { + "smiles": "CC(C)N(CCOC1=CC=CC(=C1)NC(=NC2=CC=CC=C2)C3=CC=CC=C3)C(C)C", + "cid": 54629, + "name": "Compound_54629", + "mw": 415.58 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=CC=C1[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54630, + "name": "Compound_54630", + "mw": 488.5 + }, + { + "smiles": "CC(C)N(CCOC1=CC=CC=C1N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", + "cid": 54631, + "name": "Compound_54631", + "mw": 415.58 + }, + { + "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Br-].[Br-]", + "cid": 54632, + "name": "Compound_54632", + "mw": 591.43 + }, + { + "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", + "cid": 54633, + "name": "Compound_54633", + "mw": 429.61 + }, + { + "smiles": "C[NH+](C)CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Br-].[Br-]", + "cid": 54634, + "name": "Compound_54634", + "mw": 521.3 + }, + { + "smiles": "CN(C)CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 54635, + "name": "Compound_54635", + "mw": 359.47 + }, + { + "smiles": "CCCC[NH+](CCCC)CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 54636, + "name": "Compound_54636", + "mw": 516.56 + }, + { + "smiles": "CCCCN(CCCC)CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 54637, + "name": "Compound_54637", + "mw": 443.64 + }, + { + "smiles": "CCCC[NH+](CCCC)CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3.[Cl-].[Cl-]", + "cid": 54638, + "name": "Compound_54638", + "mw": 530.58 + }, + { + "smiles": "CCCCN(CCCC)CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3", + "cid": 54639, + "name": "Compound_54639", + "mw": 457.66 + }, + { + "smiles": "C[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC=C3)CC4=CC=CC=C4.[Br-].[Br-]", + "cid": 54640, + "name": "Compound_54640", + "mw": 597.4 + }, + { + "smiles": "CN(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)CC4=CC=CC=C4", + "cid": 54641, + "name": "Compound_54641", + "mw": 435.57 + }, + { + "smiles": "C1COCC[NH+]1CCOC2=CC=C(C=C2)[NH+]=C(C3=CC=CC=C3)NC4=CC=CC=C4.[Br-].[Br-]", + "cid": 54642, + "name": "Compound_54642", + "mw": 563.33 + }, + { + "smiles": "C1COCCN1CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 54643, + "name": "Compound_54643", + "mw": 401.51 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC2=CC=C(C=C2)[NH+]=C(C3=CC=CC=C3)NC4=CC=CC=C4.[Br-].[Br-]", + "cid": 54644, + "name": "Compound_54644", + "mw": 561.36 + }, + { + "smiles": "C1CCN(CC1)CCOC2=CC=C(C=C2)N=C(C3=CC=CC=C3)NC4=CC=CC=C4", + "cid": 54645, + "name": "Compound_54645", + "mw": 399.54 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C.[Cl-].[Cl-]", + "cid": 54646, + "name": "Compound_54646", + "mw": 518.53 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C", + "cid": 54647, + "name": "Compound_54647", + "mw": 445.61 + }, + { + "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C.[Cl-].[Cl-]", + "cid": 54648, + "name": "Compound_54648", + "mw": 532.56 + }, + { + "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=C(C=C3)OC)C(C)C", + "cid": 54649, + "name": "Compound_54649", + "mw": 459.63 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54650, + "name": "Compound_54650", + "mw": 522.95 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C", + "cid": 54651, + "name": "Compound_54651", + "mw": 450.03 + }, + { + "smiles": "CC(C)[NH+](CCCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54652, + "name": "Compound_54652", + "mw": 536.98 + }, + { + "smiles": "CC(C)N(CCCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)C", + "cid": 54653, + "name": "Compound_54653", + "mw": 464.05 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC(=C(C=C3)Cl)Cl)C(C)C.[Cl-].[Cl-]", + "cid": 54654, + "name": "Compound_54654", + "mw": 557.39 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC(=C(C=C3)Cl)Cl)C(C)C", + "cid": 54655, + "name": "Compound_54655", + "mw": 484.47 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)NC(=[NH+]C2=CC=C(C=C2)F)C3=CC=CC=C3)C(C)C.[Br-].[Br-]", + "cid": 54656, + "name": "Compound_54656", + "mw": 595.4 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)F)C3=CC=CC=C3)C(C)C", + "cid": 54657, + "name": "Compound_54657", + "mw": 433.57 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=CC=C2)NC3=CC=CC(=C3)C(F)(F)F)C(C)C.[Br-].[Br-]", + "cid": 54658, + "name": "Compound_54658", + "mw": 645.4 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC(=C3)C(F)(F)F)C(C)C", + "cid": 54659, + "name": "Compound_54659", + "mw": 483.58 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=C(C=C2)Cl)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54660, + "name": "Compound_54660", + "mw": 522.95 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=C(C=C2)Cl)NC3=CC=CC=C3)C(C)C", + "cid": 54661, + "name": "Compound_54661", + "mw": 450.03 + }, + { + "smiles": "CC(C)[NH+](CCOC1=CC=C(C=C1)[NH+]=C(C2=CC=C(C=C2)OC)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54662, + "name": "Compound_54662", + "mw": 518.53 + }, + { + "smiles": "CC(C)N(CCOC1=CC=C(C=C1)N=C(C2=CC=C(C=C2)OC)NC3=CC=CC=C3)C(C)C", + "cid": 54663, + "name": "Compound_54663", + "mw": 445.61 + }, + { + "smiles": "CC(C)[NH+](CCC1=CC=C(C=C1)C(=[NH+]C2=CC=CC=C2)NC3=CC=CC=C3)C(C)C.[Cl-].[Cl-]", + "cid": 54664, + "name": "Compound_54664", + "mw": 472.5 + }, + { + "smiles": "CC(C)N(CCC1=CC=C(C=C1)C(=NC2=CC=CC=C2)NC3=CC=CC=C3)C(C)C", + "cid": 54665, + "name": "Compound_54665", + "mw": 399.58 + }, + { + "smiles": "CN(CCOC1=CC=C(C=C1)N=C(C2=CC=CC=C2)NC3=CC=CC=C3)C4=CC=CC=C4", + "cid": 54666, + "name": "Compound_54666", + "mw": 421.54 + }, + { + "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)[NH2+]C(C)C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)O.[Cl-]", + "cid": 54667, + "name": "Compound_54667", + "mw": 467.01 + }, + { + "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)O", + "cid": 54668, + "name": "Compound_54668", + "mw": 430.55 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N=O", + "cid": 54669, + "name": "Compound_54669", + "mw": 241.25 + }, + { + "smiles": "COC1=CC(=C(C=C1N=NC2=CC=CC=C2)OC)[N+](=O)[O-]", + "cid": 54670, + "name": "Compound_54670", + "mw": 287.28 + }, + { + "smiles": "COC1=C(C=CC(=C1)N=O)N=NC2=CC=CC=C2", + "cid": 54671, + "name": "Compound_54671", + "mw": 241.25 + }, + { + "smiles": "C[NH+]1CCCC(C1)COC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 54672, + "name": "Compound_54672", + "mw": 334.24 + }, + { + "smiles": "CN1CCCC(C1)COC(=O)COC2=CC=C(C=C2)Cl", + "cid": 54673, + "name": "Compound_54673", + "mw": 297.78 + }, + { + "smiles": "CC=C(C1=CC=CC=C1)C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N", + "cid": 54674, + "name": "Compound_54674", + "mw": 355.46 + }, + { + "smiles": "C(CCN=C(N)N)CC(CC(=O)NCOC(=O)NCCCCNCCCN)O", + "cid": 54675, + "name": "Compound_54675", + "mw": 403.53 + }, + { + "smiles": "C1COC2C([NH2+]1)CC3=CNC4=CC=CC2=C34.[Cl-]", + "cid": 54676, + "name": "Compound_54676", + "mw": 250.73 + }, + { + "smiles": "C1COC2C(N1)CC3=CNC4=CC=CC2=C34", + "cid": 54677, + "name": "Compound_54677", + "mw": 214.27 + }, + { + "smiles": "CCC[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-]", + "cid": 54678, + "name": "Compound_54678", + "mw": 292.81 + }, + { + "smiles": "CCCN1CCOC2C1CC3=CNC4=CC=CC2=C34", + "cid": 54679, + "name": "Compound_54679", + "mw": 256.35 + }, + { + "smiles": "CC1=CC=CC=C1OCC(COC(=O)NC)O", + "cid": 54680, + "name": "Compound_54680", + "mw": 239.27 + }, + { + "smiles": 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"CC1=CC(=CC=C1)C2SCCS2", + "cid": 54873, + "name": "Compound_54873", + "mw": 196.34 + }, + { + "smiles": "COC1=CC=CC(=C1)C2SCCS2", + "cid": 54874, + "name": "Compound_54874", + "mw": 212.34 + }, + { + "smiles": "C1CSC(S1)C2=CC(=CC=C2)Br", + "cid": 54875, + "name": "Compound_54875", + "mw": 261.21 + }, + { + "smiles": "CCCCCCCCC=CCCCCCCCCNC(=O)C", + "cid": 54876, + "name": "Compound_54876", + "mw": 309.54 + }, + { + "smiles": "CCOC1=CC=CC=C1C(=O)N.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C", + "cid": 54877, + "name": "Compound_54877", + "mw": 589.7 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)N", + "cid": 54878, + "name": "Compound_54878", + "mw": 267.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)N", + "cid": 54879, + "name": "Compound_54879", + "mw": 267.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)N", + "cid": 54880, + "name": "Compound_54880", + "mw": 267.33 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OC", + "cid": 54881, + "name": "Compound_54881", + "mw": 226.28 + }, + { + "smiles": "CC1(C(NC(=O)NC1=O)OC(=O)CCl)[N+](=O)[O-]", + "cid": 54882, + "name": "Compound_54882", + "mw": 265.61 + }, + { + "smiles": "CC1(C(NC(=O)NC1=O)OC(=O)C(Cl)Cl)[N+](=O)[O-]", + "cid": 54883, + "name": "Compound_54883", + "mw": 300.05 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)C(C(=O)O)O", + "cid": 54884, + "name": "Compound_54884", + "mw": 236.05 + }, + { + "smiles": "CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C", + "cid": 54885, + "name": "Compound_54885", + "mw": 593.65 + }, + { + "smiles": "CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 54886, + "name": "Compound_54886", + "mw": 410.54 + }, + { + "smiles": "CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)CNCC3=CC=C(C=C3)OC)N", + "cid": 54887, + "name": "Compound_54887", + "mw": 384.44 + }, + { + "smiles": "CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)C3=CC=CC=C3)N", + "cid": 54888, + "name": "Compound_54888", + "mw": 311.35 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC.Cl", + "cid": 54889, + "name": "Compound_54889", + "mw": 535.04 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC", + "cid": 54890, + "name": "Compound_54890", + "mw": 498.58 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl", + "cid": 54891, + "name": "Compound_54891", + "mw": 474.99 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O", + "cid": 54892, + "name": "Compound_54892", + "mw": 438.52 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)OC1=O", + "cid": 54893, + "name": "Compound_54893", + "mw": 419.4 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", + "cid": 54894, + "name": "Compound_54894", + "mw": 485.53 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", + "cid": 54895, + "name": "Compound_54895", + "mw": 486.52 + }, + { + "smiles": "CC(C(=O)C1=CC2=C(C=C1)N(C(=O)O2)C)N3CCN(CC3)C4=CC=CC=C4OC", + "cid": 54896, + "name": "Compound_54896", + "mw": 395.46 + }, + { + "smiles": "CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl", + "cid": 54897, + "name": "Compound_54897", + "mw": 404.34 + }, + { + "smiles": "CCCC[NH2+]C1CCCC2=CC3=CC=CC=C3N=C12.[Cl-]", + "cid": 54898, + "name": "Compound_54898", + "mw": 290.84 + }, + { + "smiles": "CCCCNC1CCCC2=CC3=CC=CC=C3N=C12", + "cid": 54899, + "name": "Compound_54899", + "mw": 254.38 + }, + { + "smiles": "C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl", + "cid": 54900, + "name": "Compound_54900", + "mw": 510.06 + }, + { + "smiles": "CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl", + "cid": 54901, + "name": "Compound_54901", + "mw": 422.87 + }, + { + "smiles": "COC1=C(C=CC(=C1Cl)C=O)O", + "cid": 54902, + "name": "Compound_54902", + "mw": 186.59 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C5=CC=CC=C5.C(#N)[S-]", + "cid": 54903, + "name": "Compound_54903", + "mw": 433.58 + }, + { + "smiles": "CC(C)CSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4", + "cid": 54905, + "name": "Compound_54905", + "mw": 396.55 + }, + { + "smiles": "C=CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4", + "cid": 54906, + "name": "Compound_54906", + "mw": 380.5 + }, + { + "smiles": "CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 54907, + "name": "Compound_54907", + "mw": 413.49 + }, + { + "smiles": "CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC(=C(C=C4)Cl)Cl", + "cid": 54908, + "name": "Compound_54908", + "mw": 437.38 + }, + { + "smiles": "CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl.Cl", + "cid": 54909, + "name": "Compound_54909", + "mw": 298.17 + }, + { + "smiles": "CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl", + "cid": 54910, + "name": "Compound_54910", + "mw": 261.71 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"cid": 54917, + "name": "Compound_54917", + "mw": 573.92 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", + "cid": 54919, + "name": "Compound_54919", + "mw": 527.85 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC.[Br-]", + "cid": 54921, + "name": "Compound_54921", + "mw": 511.85 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=C(C=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC.[Br-]", + "cid": 54923, + "name": "Compound_54923", + "mw": 576.72 + }, + { + "smiles": "C1=CC=C(C(=C1)C=CC(=O)C2=CC(=C(C=C2O)O)C(=O)O)O", + "cid": 54925, + "name": "Compound_54925", + "mw": 300.27 + }, + { + "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=CC(=C(C=C2O)O)C(=O)O)C(=O)O)O", + "cid": 54926, + "name": "Compound_54926", + "mw": 344.28 + }, + { + "smiles": "CCN(CC)C(=S)SC(C)N(CC)N=O", + "cid": 54927, + "name": "Compound_54927", + "mw": 249.41 + }, + { + "smiles": "CCN(CC)C(=S)SC1CCCN1N=O", + "cid": 54928, + "name": 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54944, + "name": "Compound_54944", + "mw": 320.43 + }, + { + "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC.[Cl-]", + "cid": 54945, + "name": "Compound_54945", + "mw": 435.79 + }, + { + "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC", + "cid": 54946, + "name": "Compound_54946", + "mw": 399.33 + }, + { + "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C=CC=C2OC(C)C)OC(C)C.[Cl-]", + "cid": 54947, + "name": "Compound_54947", + "mw": 384.95 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC=C2OC(C)C)OC(C)C", + "cid": 54948, + "name": "Compound_54948", + "mw": 348.49 + }, + { + "smiles": "CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O", + "cid": 54949, + "name": "Compound_54949", + "mw": 563.56 + }, + { + "smiles": "CC[NH+]1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC.[Cl-]", + "cid": 54951, + "name": "Compound_54951", + "mw": 486.63 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)OC", + "cid": 54952, + "name": "Compound_54952", + "mw": 450.17 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1[C@@H]([C@H](C=C4)O)O", + "cid": 54954, + "name": "Compound_54954", + "mw": 277.32 + }, + { + "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Cl)OC.[Cl-]", + "cid": 54955, + "name": "Compound_54955", + "mw": 363.29 + }, + { + "smiles": "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Cl)OC", + "cid": 54956, + "name": "Compound_54956", + "mw": 326.82 + }, + { + "smiles": "CC(=O)NC1=CC2=C(C=C1)N=C(N2)C(F)(F)F", + "cid": 54957, + "name": "Compound_54957", + "mw": 243.19 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(N=N2)CC(=O)O", + "cid": 54959, + "name": "Compound_54959", + "mw": 189.17 + }, + { + "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC", + "cid": 54960, + "name": "Compound_54960", + "mw": 410.41 + }, + { + "smiles": "CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4", + "cid": 54961, + "name": "Compound_54961", + "mw": 356.47 + }, + { + "smiles": "CCCN1CCN(C1=S)CCC", + "cid": 54962, + "name": "Compound_54962", + "mw": 186.32 + }, + { + "smiles": "CC1=C(SC2=C1C(=O)NC(=N2)C(=O)O)CC(C)C.CNCC(C(C(C(CO)O)O)O)O", + "cid": 54963, + "name": "Compound_54963", + "mw": 461.54 + }, + { + "smiles": "CC1=C(SC2=C1C(=O)NC(=N2)C(=O)O)CC(C)C", + "cid": 54964, + "name": "Compound_54964", + "mw": 266.32 + }, + { + "smiles": "CCN(CC)CC(CNC(=O)C1=C(C2=CC=CC=C2N1C3=CC=CC=C3)OC)O", + "cid": 54965, + "name": "Compound_54965", + "mw": 395.5 + }, + { + "smiles": "CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC", + "cid": 54966, + "name": "Compound_54966", + "mw": 520.8 + }, + { + "smiles": "CC[C@H]1CC2CN(C1)CCC3=C(C[C@]2(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39", + "cid": 54967, + "name": "Compound_54967", + "mw": 808.97 + }, + { + "smiles": "CC1=CC(=NC=N1)C=CN(C)C", + "cid": 54968, + "name": "Compound_54968", + "mw": 163.22 + }, + { + "smiles": "CN(C)C=CC1=C(C(=NC(=N1)OC)OC)[N+](=O)[O-]", + "cid": 54969, + "name": "Compound_54969", + "mw": 254.25 + }, + { + "smiles": "CN(C)C=CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 54970, + "name": "Compound_54970", + "mw": 384.91 + }, + { + "smiles": "CN(C)C=CC1=NC(=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 54971, + "name": "Compound_54971", + "mw": 302.38 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(C[NH2+]C(C)(C)C)O.[Cl-]", + "cid": 54972, + "name": "Compound_54972", + "mw": 346.86 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(CNC(C)(C)C)O", + "cid": 54973, + "name": "Compound_54973", + "mw": 310.39 + }, + { + "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", + "cid": 54974, + "name": "Compound_54974", + "mw": 332.83 + }, + { + "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)C)O", + "cid": 54975, + "name": "Compound_54975", + "mw": 296.37 + }, + { + "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", + "cid": 54976, + "name": "Compound_54976", + "mw": 346.86 + }, + { + "smiles": "CCOC(=O)NC1=CC(=CC=C1)OCC(CNC(C)(C)C)O", + "cid": 54977, + "name": "Compound_54977", + "mw": 310.39 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)C)O.[Cl-]", + "cid": 54978, + "name": "Compound_54978", + "mw": 332.83 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)C)O", + "cid": 54979, + "name": "Compound_54979", + "mw": 296.37 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", + "cid": 54980, + "name": "Compound_54980", + "mw": 346.86 + }, + { + "smiles": "CCOC(=O)NC1=CC=C(C=C1)OCC(CNC(C)(C)C)O", + "cid": 54981, + "name": "Compound_54981", + "mw": 310.39 + }, + { + "smiles": "CC1=NC(=CC=C1)C(=O)NC2N=NN=N2", + "cid": 54982, + "name": "Compound_54982", + "mw": 204.19 + }, + { + "smiles": "C1=CC2=C3C4=C1C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C6=C3C(=C(C=C6)[N+](=O)[O-])C=C2", + "cid": 54983, + "name": "Compound_54983", + "mw": 366.33 + }, + { + "smiles": "C1=CC2=C3C4=C1C=CC5=C(C=CC(=C54)C6=C3C(=C(C=C6)[N+](=O)[O-])C=C2)[N+](=O)[O-]", + "cid": 54984, + "name": "Compound_54984", + "mw": 366.33 + }, + { + "smiles": "CC(C(CCl)(Cl)Cl)(Cl)Cl", + "cid": 54985, + "name": "Compound_54985", + "mw": 230.35 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)C)OC)OC", + "cid": 54986, + "name": "Compound_54986", + "mw": 328.37 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N", + "cid": 54988, + "name": "Compound_54988", + "mw": 226.32 + }, + { + "smiles": "CCCCN(CCCC(F)(F)F)N=O", + "cid": 54989, + "name": "Compound_54989", + "mw": 212.21 + }, + { + "smiles": "C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O", + "cid": 54990, + "name": "Compound_54990", + "mw": 266.18 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", + "cid": 54991, + "name": "Compound_54991", + "mw": 352.43 + }, + { + "smiles": "CC(C)CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", + "cid": 54992, + "name": "Compound_54992", + "mw": 394.52 + }, + { + "smiles": "C=C(C(C(C(CBr)O)O)O)O", + "cid": 54993, + "name": "Compound_54993", + "mw": 227.05 + }, + { + "smiles": "CN1C(=CC2=C1C=C(C=C2Cl)O)C3=C(C=C(C=C3Cl)O)Cl", + "cid": 54994, + "name": "Compound_54994", + "mw": 342.61 + }, + { + "smiles": "CCN1C(=CC2=C1C=C(C=C2Cl)O)C3=C(C=C(C=C3Cl)O)Cl", + "cid": 54995, + "name": "Compound_54995", + "mw": 356.64 + }, + { + "smiles": "CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=CC=CC=C3N2)C", + "cid": 54996, + "name": "Compound_54996", + "mw": 311.41 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=CC=CC=C3N2)C", + "cid": 54997, + "name": "Compound_54997", + "mw": 325.44 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)CSC2=NC3=CC=CC=C3N2", + "cid": 54998, + "name": "Compound_54998", + "mw": 313.38 + }, + { + "smiles": "COC1=CC=CC(=C1)NC(=O)CSC2=NC3=CC=CC=C3N2", + "cid": 54999, + "name": "Compound_54999", + "mw": 313.38 + }, + { + "smiles": "C1=CC=C(C=C1)CNNC(=O)C(=O)NNCC2=CC=CC=C2", + "cid": 55000, + "name": "Compound_55000", + "mw": 298.35 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2", + "cid": 55002, + "name": "Compound_55002", + "mw": 452.55 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCC", + "cid": 55003, + "name": "Compound_55003", + "mw": 1237.52 + }, + { + "smiles": "C(#N)C(Cl)Br", + "cid": 55004, + "name": "Compound_55004", + "mw": 154.39 + }, + { + "smiles": "CC(C#CCN1CCCC1)N(C)C(=O)C", + "cid": 55005, + "name": "Compound_55005", + "mw": 208.3 + }, + { + "smiles": "C=CC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", + "cid": 55006, + "name": "Compound_55006", + "mw": 276.38 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C5=CC6=CC=CC=C6C(=C54)C=C3", + "cid": 55007, + "name": "Compound_55007", + "mw": 304.35 + }, + { + "smiles": "CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C", + "cid": 55008, + "name": "Compound_55008", + "mw": 525.78 + }, + { + "smiles": "CCCC(C)C1SCCS1", + "cid": 55010, + "name": "Compound_55010", + "mw": 176.35 + }, + { + "smiles": "C1CSC(S1)C2=CC=C(C=C2)F", + "cid": 55011, + "name": "Compound_55011", + "mw": 200.3 + }, + { + "smiles": "C1CSC(S1)C2=CC=C(C=C2)Br", + "cid": 55012, + "name": "Compound_55012", + "mw": 261.21 + }, + { + "smiles": "C1CSC(S1)C2=CC(=CC=C2)F", + "cid": 55013, + "name": "Compound_55013", + "mw": 200.3 + }, + { + "smiles": "C1CSC(S1)C2=CC(=CC=C2)Cl", + "cid": 55014, + "name": "Compound_55014", + "mw": 216.76 + }, + { + "smiles": "C1CSC(S1)C2=CC=CC=C2Cl", + "cid": 55015, + "name": "Compound_55015", + "mw": 216.76 + }, + { + "smiles": "C1CSC(S1)C2=CC(=C(C=C2)Cl)Cl", + "cid": 55016, + "name": "Compound_55016", + "mw": 251.2 + }, + { + "smiles": "C1CSC(S1)C2=C(C=C(C=C2)Cl)Cl", + "cid": 55017, + "name": "Compound_55017", + "mw": 251.2 + }, + { + "smiles": "CC1=CC(=C(C=C1)C2SCCS2)C", + "cid": 55018, + "name": "Compound_55018", + "mw": 210.37 + }, + { + "smiles": "CCCC(C)C1SCC(S1)C", + "cid": 55019, + "name": "Compound_55019", + "mw": 190.38 + }, + { + "smiles": "CCCC(C)C1SCC(S1)CO", + "cid": 55020, + "name": "Compound_55020", + "mw": 206.38 + }, + { + "smiles": "CC(C1SCCS1)C2=CC=CC=C2", + "cid": 55021, + "name": "Compound_55021", + "mw": 210.37 + }, + { + "smiles": "CC1CSC(S1)C2=CC=C(C=C2)C", + "cid": 55022, + "name": "Compound_55022", + "mw": 210.37 + }, + { + "smiles": "CC1CSC(S1)C(C)C2=CC=CC=C2", + "cid": 55023, + "name": "Compound_55023", + "mw": 224.39 + }, + { + "smiles": "C1CSC(S1)(C2=CC=CC=C2)C3=CC=CS3", + "cid": 55025, + "name": "Compound_55025", + "mw": 264.44 + }, + { + "smiles": "CN1CCNC1C2=CC=C(C=C2)Cl", + "cid": 55026, + "name": "Compound_55026", + "mw": 196.68 + }, + { + "smiles": "CC1=CC=C(C=C1)C2NCCN2C", + "cid": 55027, + "name": "Compound_55027", + "mw": 176.26 + }, + { + "smiles": "CN1CCNC1C2=CC(=C(C=C2)Cl)Cl", + "cid": 55028, + "name": "Compound_55028", + "mw": 231.13 + }, + { + "smiles": "CN1CCN(C1C2=CC=C(C=C2)F)C", + "cid": 55029, + "name": "Compound_55029", + "mw": 194.25 + }, + { + "smiles": "CN1CCN(C1C2=CC=C(C=C2)N(C)C)C", + "cid": 55030, + "name": "Compound_55030", + "mw": 219.33 + }, + { + "smiles": "CCN(CC)C1=CC=C(C=C1)C2N(CCN2C)C", + "cid": 55031, + "name": "Compound_55031", + "mw": 247.39 + }, + { + "smiles": "CN1CCN(C1C2=CC(=C(C=C2)Cl)Cl)C", + "cid": 55032, + "name": "Compound_55032", + "mw": 245.15 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2N(CCN2C)C)OC", + "cid": 55033, + "name": "Compound_55033", + "mw": 220.32 + }, + { + "smiles": "C1CSC(O1)C2=CC(=C(C=C2)Cl)Cl", + "cid": 55034, + "name": "Compound_55034", + "mw": 235.13 + }, + { + "smiles": "CN1CCOC1C2=CC=C(C=C2)C#N", + "cid": 55035, + "name": "Compound_55035", + "mw": 188.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC", + "cid": 55036, + "name": "Compound_55036", + "mw": 370.45 + }, + { + "smiles": "C1CC2=C3C1=CC=CC3=CC(=C2)C#N", + "cid": 55037, + "name": "Compound_55037", + "mw": 179.22 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)C#N)C=C2", + "cid": 55038, + "name": "Compound_55038", + "mw": 227.27 + }, + { + "smiles": "C1CCC2(CC1)CC[NH+](CC2)C3=NC(=[N+](C(=C3)N)O)N.[Cl-].[Cl-]", + "cid": 55039, + "name": "Compound_55039", + "mw": 350.29 + }, + { + "smiles": "C1COC2(CCN(CC2)C3=NC(=N)N(C(=C3)N)O)OC1", + "cid": 55041, + "name": "Compound_55041", + "mw": 281.32 + }, + { + "smiles": "C1CN(CCC12OCCO2)C3=NC(=N)N(C(=C3)N)O", + "cid": 55042, + "name": "Compound_55042", + "mw": 267.29 + }, + { + "smiles": "CC1COC2(O1)CCN(CC2)C3=NC(=N)N(C(=C3)N)O", + "cid": 55043, + "name": "Compound_55043", + "mw": 281.32 + }, + { + "smiles": "C=CCOCC1COC2(O1)CCN(CC2)C3=NC(=N)N(C(=C3)N)O", + "cid": 55044, + "name": "Compound_55044", + "mw": 337.38 + }, + { + "smiles": "C1C[NH+](CCC12SCCS2)C3=NC(=N)N(C(=C3)N)O.[Cl-]", + "cid": 55045, + "name": "Compound_55045", + "mw": 335.89 + }, + { + "smiles": "C1CN(CCC12SCCS2)C3=NC(=N)N(C(=C3)N)O", + "cid": 55046, + "name": "Compound_55046", + "mw": 299.43 + }, + { + "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3", + "cid": 55047, + "name": "Compound_55047", + "mw": 466.63 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC(C(C4=CC=C3)O)O", + "cid": 55048, + "name": "Compound_55048", + "mw": 236.27 + }, + { + "smiles": "CC1=CC2=C3C(=CC(C(C3=C1)O)O)C4=CC=CC=C42", + "cid": 55049, + "name": "Compound_55049", + "mw": 250.3 + }, + { + "smiles": "CC1=C2C(C(C=C3C2=C(C=C1)C4=CC=CC=C43)O)O", + "cid": 55050, + "name": "Compound_55050", + "mw": 250.3 + }, + { + "smiles": "C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C(=O)C(=C36)C=C2", + "cid": 55051, + "name": "Compound_55051", + "mw": 278.31 + }, + { + "smiles": "CSC1=C(N=C(N=C1N)Cl)N.CSC1=C(N=C(N=C1Cl)N)N", + "cid": 55052, + "name": "Compound_55052", + "mw": 381.32 + }, + { + "smiles": "CCOP1(=S)C(CC(O1)(C)C)(C)O", + "cid": 55053, + "name": "Compound_55053", + "mw": 224.26 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 55054, + "name": "Compound_55054", + "mw": 271.53 + }, + { + "smiles": "CCC1=C2CCC3(C(C2CCC1=O)CCC3OC(=O)C)C", + "cid": 55055, + "name": "Compound_55055", + "mw": 290.4 + }, + { + "smiles": "CC(=O)C1=CC=CC=C1N2C(=O)C3=CC=CC=C3C2=O", + "cid": 55056, + "name": "Compound_55056", + "mw": 265.27 + }, + { + "smiles": "CC(C(C(C(C)(Cl)Cl)Cl)Cl)(Cl)Cl", + "cid": 55057, + "name": "Compound_55057", + "mw": 292.85 + }, + { + "smiles": "C(CC(CCl)(Cl)Cl)C(CCl)(Cl)Cl", + "cid": 55058, + "name": "Compound_55058", + "mw": 292.85 + }, + { + "smiles": "C(C(=C(C(Cl)Cl)C(Cl)Cl)C(Cl)Cl)(Cl)Cl", + "cid": 55059, + "name": "Compound_55059", + "mw": 359.72 + }, + { + "smiles": "C(=C=CCl)Cl", + "cid": 55061, + "name": "Compound_55061", + "mw": 108.96 + }, + { + "smiles": "C=CC(C(C=C)Cl)Cl", + "cid": 55062, + "name": "Compound_55062", + "mw": 151.04 + }, + { + "smiles": "C(C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 55063, + "name": "Compound_55063", + "mw": 568.41 + }, + { + "smiles": "C=CCC(=C=C)Cl", + "cid": 55064, + "name": "Compound_55064", + "mw": 114.57 + }, + { + "smiles": "C=CC(=C(C=C)Cl)Cl", + "cid": 55066, + "name": "Compound_55066", + "mw": 149.02 + }, + { + "smiles": "C=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 55067, + "name": "Compound_55067", + "mw": 262.78 + }, + { + "smiles": "C(=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl", + "cid": 55068, + "name": "Compound_55068", + "mw": 297.22 + }, + { + "smiles": "C(C(=C(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "cid": 55069, + "name": "Compound_55069", + "mw": 345.69 + }, + { + "smiles": "C=C=CC(Cl)Cl", + "cid": 55070, + "name": "Compound_55070", + "mw": 122.98 + }, + { + "smiles": "C#CCC(Cl)Cl", + "cid": 55071, + "name": "Compound_55071", + "mw": 122.98 + }, + { + "smiles": "C#CCC(Cl)(Cl)Cl", + "cid": 55072, + "name": "Compound_55072", + "mw": 157.43 + }, + { + "smiles": "C(C=C=CCl)Cl", + "cid": 55073, + "name": "Compound_55073", + "mw": 122.98 + }, + { + "smiles": "C(CCl)C#CCl", + "cid": 55074, + "name": "Compound_55074", + "mw": 122.98 + }, + { + "smiles": "C(=CCl)C=C(Cl)Cl", + "cid": 55075, + "name": "Compound_55075", + "mw": 157.43 + }, + { + "smiles": "C(#CCl)C(C(Cl)(Cl)Cl)(Cl)Cl", + "cid": 55076, + "name": "Compound_55076", + "mw": 260.76 + }, + { + "smiles": "CC(=C)C(C(C(=C)C)Cl)Cl", + "cid": 55078, + "name": "Compound_55078", + "mw": 179.09 + }, + { + "smiles": "CC(=C)C(C(C(=C)C)(Cl)Cl)(Cl)Cl", + "cid": 55079, + "name": "Compound_55079", + "mw": 247.98 + }, + { + "smiles": "C=C(CCC(=C)CCl)CCl", + "cid": 55080, + "name": "Compound_55080", + "mw": 179.09 + }, + { + "smiles": "C=C(CCl)C(C(C(=C)CCl)Cl)Cl", + "cid": 55081, + "name": "Compound_55081", + "mw": 247.98 + }, + { + "smiles": "C=C(CCl)C(C(C(=C)CCl)(Cl)Cl)(Cl)Cl", + "cid": 55082, + "name": "Compound_55082", + "mw": 316.87 + }, + { + "smiles": "CC(=CCl)C=CC(=CCl)C", + "cid": 55083, + "name": "Compound_55083", + "mw": 177.07 + }, + { + "smiles": "C=C(CCl)C(=C(C(=C)CCl)Cl)Cl", + "cid": 55084, + "name": "Compound_55084", + "mw": 245.96 + }, + { + "smiles": "C=C(CCl)C=CC(=C)CCl", + "cid": 55085, + "name": "Compound_55085", + "mw": 177.07 + }, + { + "smiles": "C=C(C(Cl)Cl)C(=C(C(=C)C(Cl)Cl)Cl)Cl", + "cid": 55086, + "name": "Compound_55086", + "mw": 314.85 + }, + { + "smiles": "C1=C(C=C(C=C1CC(Cl)Cl)CC(Cl)Cl)CC(Cl)Cl", + "cid": 55088, + "name": "Compound_55088", + "mw": 368.95 + }, + { + "smiles": "C1=C(C=C(C=C1CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl", + "cid": 55089, + "name": "Compound_55089", + "mw": 472.28 + }, + { + "smiles": "C1CC(C1C(CCl)Cl)C(CCl)Cl", + "cid": 55091, + "name": "Compound_55091", + "mw": 250.0 + }, + { + "smiles": "C=C(C1(CCC(=CC1)Cl)Cl)Cl", + "cid": 55092, + "name": "Compound_55092", + "mw": 211.52 + }, + { + "smiles": "C1CC(CC(C1Cl)Cl)(C(CCl)(Cl)Cl)Cl", + "cid": 55093, + "name": "Compound_55093", + "mw": 318.89 + }, + { + "smiles": "C=CC(COCC(C=C)Cl)Cl", + "cid": 55095, + "name": "Compound_55095", + "mw": 195.09 + }, + { + "smiles": "C=CC(COCC(C=C)O)O", + "cid": 55096, + "name": "Compound_55096", + "mw": 158.2 + }, + { + "smiles": "C=CC(CO)OC(CO)C=C", + "cid": 55097, + "name": "Compound_55097", + "mw": 158.2 + }, + { + "smiles": "CC(C(C(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 55098, + "name": "Compound_55098", + "mw": 264.79 + }, + { + "smiles": "CC(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl", + "cid": 55099, + "name": "Compound_55099", + "mw": 299.24 + }, + { + "smiles": "C=C(C(C(Cl)(Cl)Cl)(Cl)Cl)Cl", + "cid": 55100, + "name": "Compound_55100", + "mw": 262.78 + }, + { + "smiles": "C(CO)C(Cl)Cl", + "cid": 55101, + "name": "Compound_55101", + "mw": 128.99 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C=C(C=C3Cl)Cl)Cl", + "cid": 55102, + "name": "Compound_55102", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", + "cid": 55103, + "name": "Compound_55103", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", + "cid": 55104, + "name": "Compound_55104", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", + "cid": 55105, + "name": "Compound_55105", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl", + "cid": 55106, + "name": "Compound_55106", + "mw": 305.97 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl)Cl", + "cid": 55107, + "name": "Compound_55107", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl", + "cid": 55108, + "name": "Compound_55108", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 55109, + "name": "Compound_55109", + "mw": 305.97 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=CC(=C(C=C3O2)Cl)Cl)Cl", + "cid": 55110, + "name": "Compound_55110", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C(=C(C=C23)Cl)Cl)Cl", + "cid": 55111, + "name": "Compound_55111", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 55112, + "name": "Compound_55112", + "mw": 305.98 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl", + "cid": 55113, + "name": "Compound_55113", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C=CC(=C3Cl)Cl", + "cid": 55114, + "name": "Compound_55114", + "mw": 271.53 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl", + "cid": 55115, + "name": "Compound_55115", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", + "cid": 55116, + "name": "Compound_55116", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C=C3)Cl)Cl", + "cid": 55117, + "name": "Compound_55117", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=CC(=C3Cl)Cl", + "cid": 55118, + "name": "Compound_55118", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=CC(=C3)Cl)Cl", + "cid": 55119, + "name": "Compound_55119", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C=C(C=C3Cl)Cl", + "cid": 55120, + "name": "Compound_55120", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C(C=CC(=C23)Cl)Cl", + "cid": 55121, + "name": "Compound_55121", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=C(C=C3Cl)Cl", + "cid": 55122, + "name": "Compound_55122", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C=CC(=C3Cl)Cl", + "cid": 55123, + "name": "Compound_55123", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C=CC(=C3Cl)Cl", + "cid": 55124, + "name": "Compound_55124", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C=C3)Cl)Cl", + "cid": 55125, + "name": "Compound_55125", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C3=C(O2)C(=C(C=C3)Cl)Cl)C(=C1)Cl", + "cid": 55126, + "name": "Compound_55126", + "mw": 271.53 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 55127, + "name": "Compound_55127", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 55128, + "name": "Compound_55128", + "mw": 340.42 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", + "cid": 55129, + "name": "Compound_55129", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 55130, + "name": "Compound_55130", + "mw": 340.42 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", + "cid": 55131, + "name": "Compound_55131", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl", + "cid": 55132, + "name": "Compound_55132", + "mw": 340.42 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl", + "cid": 55133, + "name": "Compound_55133", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl", + "cid": 55134, + "name": "Compound_55134", + "mw": 340.42 + }, + { + "smiles": "C1=C(C=C(C2=C1C3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl)Cl", + "cid": 55135, + "name": "Compound_55135", + "mw": 340.42 + }, + { + "smiles": "C1=CC(=C(C2=C1OC3=C2C=C(C=C3Cl)Cl)Cl)Cl", + "cid": 55136, + "name": "Compound_55136", + "mw": 305.97 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)OC3=C2C(=C(C=C3Cl)Cl)Cl", + "cid": 55137, + "name": "Compound_55137", + "mw": 305.98 + }, + { + "smiles": "CCCC(=O)N(CSP(=S)(OC)OC)C1=CC=CC=C1Cl", + "cid": 55138, + "name": "Compound_55138", + "mw": 367.86 + }, + { + "smiles": "CCOC(=O)N1CCC(=CC1)N2C3=CC=CC=C3NC2=O", + "cid": 55139, + "name": "Compound_55139", + "mw": 287.32 + }, + { + "smiles": "CN(C)C1=CC(=O)C2=C(O1)C=CC(=C2)C3=CC=CC=C3", + "cid": 55140, + "name": "Compound_55140", + "mw": 265.31 + }, + { + "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C=CC(=C2)C3=CC=CC=C3", + "cid": 55141, + "name": "Compound_55141", + "mw": 279.34 + }, + { + "smiles": "CN(C)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", + "cid": 55142, + "name": "Compound_55142", + "mw": 265.31 + }, + { + "smiles": "CCN(CC)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", + "cid": 55143, + "name": "Compound_55143", + "mw": 293.37 + }, + { + "smiles": "CCN(C)C1=CC(=O)C2=C(O1)C(=CC=C2)C3=CC=CC=C3", + "cid": 55144, + "name": "Compound_55144", + "mw": 279.34 + }, + { + "smiles": "C=CSCCC(C(=O)O)N", + "cid": 55145, + "name": "Compound_55145", + "mw": 161.23 + }, + { + "smiles": "CCOC(=O)NCC1(CCNCC1)C2=CC=CC=C2", + "cid": 55146, + "name": "Compound_55146", + "mw": 262.35 + }, + { + "smiles": "CCC1=C(NC2=C1C([C@@H]3CN(CC[C@H]3C2)C)O)C", + "cid": 55147, + "name": "Compound_55147", + "mw": 248.37 + }, + { + "smiles": "CC1=C(C2=C(C=C(C=C2)OC)SC3=CC=CC=C13)C4=CC=CC=C4", + "cid": 55148, + "name": "Compound_55148", + "mw": 330.45 + }, + { + "smiles": "CCC1=C(C2=C(C=C(C=C2)OCC=C)OC3=CC=CC=C31)C4=CC=CC=C4", + "cid": 55149, + "name": "Compound_55149", + "mw": 354.45 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NCCC3=CC=CC=C3", + "cid": 55150, + "name": "Compound_55150", + "mw": 279.34 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NC3=CN=CC=C3", + "cid": 55151, + "name": "Compound_55151", + "mw": 252.27 + }, + { + "smiles": "CCN(CC)C(=O)C1=CC2=CC=CC=C2OC1", + "cid": 55152, + "name": "Compound_55152", + "mw": 231.29 + }, + { + "smiles": "C1C(=CC2=CC=CC=C2O1)C(=O)NCC(C3=CC=CC=C3)O", + "cid": 55153, + "name": "Compound_55153", + "mw": 295.34 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC2=CC=CC=C2OC1", + "cid": 55154, + "name": "Compound_55154", + "mw": 274.36 + }, + { + "smiles": "CCCCNC(=O)C1=CC2=CC=CC=C2OC1", + "cid": 55155, + "name": "Compound_55155", + "mw": 231.29 + }, + { + "smiles": "C1C(=CC2=C(O1)C=CC(=C2)Cl)C(=O)N", + "cid": 55156, + "name": "Compound_55156", + "mw": 209.63 + }, + { + "smiles": "C1C(=CC2=C(O1)C(=CC(=C2)Cl)Cl)C(=O)N", + "cid": 55157, + "name": "Compound_55157", + "mw": 244.08 + }, + { + "smiles": "COC1=CC=CC2=C1OCC(=C2)C(=O)N", + "cid": 55158, + "name": "Compound_55158", + "mw": 205.21 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C(=CC=C3)OC)OC2)OC", + "cid": 55159, + "name": "Compound_55159", + "mw": 369.42 + }, + { + "smiles": "C[NH+](CCC1=CC=CC=C1)C2=CC3=CC=CC=C3OC2.[Cl-]", + "cid": 55160, + "name": "Compound_55160", + "mw": 301.82 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)C2=CC3=CC=CC=C3OC2", + "cid": 55161, + "name": "Compound_55161", + "mw": 265.36 + }, + { + "smiles": "CC[N+](C)(CC)C1C=CC2=CC=CC=C2O1.[Cl-]", + "cid": 55162, + "name": "Compound_55162", + "mw": 253.77 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)NC2=CC(=CC=C2)Cl", + "cid": 55165, + "name": "Compound_55165", + "mw": 359.9 + }, + { + "smiles": "CN(C)CCNC(=O)C(C1=CC=CC=C1)NC2=CC=C(C=C2)Cl", + "cid": 55166, + "name": "Compound_55166", + "mw": 331.85 + }, + { + "smiles": "CCN(CC)CCNC(=O)C(C1=CC=CC=C1)NC2=CC=C(C=C2)Cl", + "cid": 55167, + "name": "Compound_55167", + "mw": 359.9 + }, + { + "smiles": "CN(C)CCOC(=O)C(C1=CC=CC=C1)NC2=CC=CC=C2", + "cid": 55170, + "name": "Compound_55170", + "mw": 298.39 + }, + { + "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)NC2=CC=CC=C2", + "cid": 55172, + "name": "Compound_55172", + "mw": 326.44 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC(C2=CC=CC=C2)C(=O)OCCN(C)C", + "cid": 55174, + "name": "Compound_55174", + "mw": 342.44 + }, + { + "smiles": "CCOC(=O)NC1=CC=CC=C1OCC(CNC(C)C)O", + "cid": 55175, + "name": "Compound_55175", + "mw": 296.37 + }, + { + "smiles": "CCCCC1=NC(=C(N1)Cl)C=O", + "cid": 55176, + "name": "Compound_55176", + "mw": 186.64 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2CC[NH+](CC2)C3=CC=CC=C3.[Cl-]", + "cid": 55177, + "name": "Compound_55177", + "mw": 308.85 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2CCN(CC2)C3=CC=CC=C3", + "cid": 55178, + "name": "Compound_55178", + "mw": 272.39 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3[C@H]([C@H](C2=NC4=CC=CC=C14)O)O", + "cid": 55179, + "name": "Compound_55179", + "mw": 277.32 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CC(=C3)OC", + "cid": 55180, + "name": "Compound_55180", + "mw": 273.34 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CC=C3OC(=O)C", + "cid": 55181, + "name": "Compound_55181", + "mw": 301.35 + }, + { + "smiles": "C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl", + "cid": 55182, + "name": "Compound_55182", + "mw": 461.82 + }, + { + "smiles": "CN1CCN(CC1CC2=CNC3=CC=CC=C32)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 55183, + "name": "Compound_55183", + "mw": 393.51 + }, + { + "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)CCN2CCC3=C(C2)NC4=CC=CC=C34", + "cid": 55184, + "name": "Compound_55184", + "mw": 393.51 + }, + { + "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O", + "cid": 55185, + "name": "Compound_55185", + "mw": 749.0 + }, + { + "smiles": "C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O", + "cid": 55186, + "name": "Compound_55186", + "mw": 441.53 + }, + { + "smiles": "C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O", + "cid": 55187, + "name": "Compound_55187", + "mw": 405.5 + }, + { + "smiles": "C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C", + "cid": 55188, + "name": "Compound_55188", + "mw": 521.44 + }, + { + "smiles": "CCCCCC(C=CC=O)OO", + "cid": 55189, + "name": "Compound_55189", + "mw": 172.22 + }, + { + "smiles": "CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl", + "cid": 55190, + "name": "Compound_55190", + "mw": 395.94 + }, + { + "smiles": "CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C", + "cid": 55191, + "name": "Compound_55191", + "mw": 359.47 + }, + { + "smiles": "CCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", + "cid": 55192, + "name": "Compound_55192", + "mw": 284.36 + }, + { + "smiles": "COC1=C(C=C(C=C1)CCNC2CC3=CC=CC=C3OC2)OC", + "cid": 55193, + "name": "Compound_55193", + "mw": 313.4 + }, + { + "smiles": "CC1(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1)CCC[NH+](C)C.C(=O)(C(=O)[O-])O", + "cid": 55194, + "name": "Compound_55194", + "mw": 437.95 + }, + { + "smiles": "CC1(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1)CCCN(C)C", + "cid": 55195, + "name": "Compound_55195", + "mw": 347.91 + }, + { + "smiles": "CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", + "cid": 55196, + "name": "Compound_55196", + "mw": 241.11 + }, + { + "smiles": "CC1(C(OO1)(C)CO)C", + "cid": 55198, + "name": "Compound_55198", + "mw": 132.16 + }, + { + "smiles": "CCCN1CCO[C@@H]2[C@@H]1C[C@@H]3CNC4=CC=CC2=C34", + "cid": 55199, + "name": "Compound_55199", + "mw": 258.37 + }, + { + "smiles": "CN1CCOC2C1CC3=C([NH2+]C4=CC=CC2=C34)Br.C(=O)(C(=O)[O-])O", + "cid": 55200, + "name": "Compound_55200", + "mw": 397.23 + }, + { + "smiles": "CN1CCOC2C1CC3=C(NC4=CC=CC2=C34)Br", + "cid": 55201, + "name": "Compound_55201", + "mw": 307.19 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)OC)N=O", + "cid": 55202, + "name": "Compound_55202", + "mw": 180.21 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)F)N=O", + "cid": 55203, + "name": "Compound_55203", + "mw": 168.17 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)Cl)N=O", + "cid": 55204, + "name": "Compound_55204", + "mw": 184.63 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)C#N)N=O", + "cid": 55205, + "name": "Compound_55205", + "mw": 175.19 + }, + { + "smiles": "CN(CC1=CC=C(C=C1)[N+](=O)[O-])N=O", + "cid": 55206, + "name": "Compound_55206", + "mw": 195.18 + }, + { + "smiles": "CCN(CC)CCOC1=CC=CC=C1C=NC2=CC=CC=C2", + "cid": 55207, + "name": "Compound_55207", + "mw": 296.41 + }, + { + "smiles": "COC1=C(C=C2C(N(CCC2=C1)CNC3=CC(=CC=C3)Cl)CC4=CNC5=CC=CC=C54)OC", + "cid": 55213, + "name": "Compound_55213", + "mw": 461.99 + }, + { + "smiles": "CC1=CC=CC=C1NCN2CCC3=CC(=C(C=C3C2CC4=CNC5=CC=CC=C54)OC)OC", + "cid": 55214, + "name": "Compound_55214", + "mw": 441.58 + }, + { + "smiles": "COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=CC=N3)CC4=CNC5=CC=CC=C54)OC", + "cid": 55215, + "name": "Compound_55215", + "mw": 428.54 + }, + { + "smiles": "CCN1CCC[C@@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O", + "cid": 55216, + "name": "Compound_55216", + "mw": 347.24 + }, + { + "smiles": "CCC1=C(C(=C(C=C1)OC)C(=O)NC[C@@H]2CCCN2CC)O", + "cid": 55217, + "name": "Compound_55217", + "mw": 306.41 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1(CC1)SC2=CC=CC=C2.[Cl-]", + "cid": 55218, + "name": "Compound_55218", + "mw": 329.89 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1(CC1)SC2=CC=CC=C2", + "cid": 55219, + "name": "Compound_55219", + "mw": 293.43 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=CC3=C2C4=CC=CC=C4S3", + "cid": 55220, + "name": 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55228, + "name": "Compound_55228", + "mw": 326.44 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)N=C(C)NC2=CC3=CC=CC=C3C=C2", + "cid": 55229, + "name": "Compound_55229", + "mw": 318.42 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC", + "cid": 55230, + "name": "Compound_55230", + "mw": 426.56 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)N(CC(C)CN(C)C)C(=O)CC2=CC=CC=C2", + "cid": 55231, + "name": "Compound_55231", + "mw": 338.5 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=CC=C2C=O)C3=CC=CC=C3", + "cid": 55232, + "name": "Compound_55232", + "mw": 324.42 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=CC=C3", + "cid": 55233, + "name": "Compound_55233", + "mw": 324.42 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)C=O)C3=CC=CC=C3", + "cid": 55234, + "name": "Compound_55234", + "mw": 324.42 + }, + { + "smiles": "C1CC2=C(C=CC(=C2)OCCCN3CCN(CC3)C4=CC=CC=C4)C(=O)C1.Cl.Cl", + "cid": 55235, + "name": "Compound_55235", + "mw": 437.41 + }, + { + "smiles": 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55243, + "name": "Compound_55243", + "mw": 392.42 + }, + { + "smiles": "CCCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl", + "cid": 55244, + "name": "Compound_55244", + "mw": 250.68 + }, + { + "smiles": "CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O", + "cid": 55245, + "name": "Compound_55245", + "mw": 429.6 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2", + "cid": 55246, + "name": "Compound_55246", + "mw": 334.4 + }, + { + "smiles": "CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2", + "cid": 55247, + "name": "Compound_55247", + "mw": 320.37 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2", + "cid": 55248, + "name": "Compound_55248", + "mw": 348.42 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2", + "cid": 55249, + "name": "Compound_55249", + "mw": 362.45 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCCC2=CN=CC=C2", + "cid": 55250, + "name": "Compound_55250", + "mw": 376.48 + }, + { + "smiles": 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"C1=CC(=C(C2=C1OC3=CC(=C(C=C32)Br)Br)Br)Br", + "cid": 55290, + "name": "Compound_55290", + "mw": 483.78 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C3=C(O2)C=CC(=C3Br)Br", + "cid": 55291, + "name": "Compound_55291", + "mw": 404.88 + }, + { + "smiles": "C1=CC2=C(C=C1Br)C3=CC(=C(C=C3O2)Br)Br", + "cid": 55292, + "name": "Compound_55292", + "mw": 404.88 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C=CC=C3Cl", + "cid": 55293, + "name": "Compound_55293", + "mw": 202.64 + }, + { + "smiles": "CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)C", + "cid": 55294, + "name": "Compound_55294", + "mw": 264.31 + }, + { + "smiles": "CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)Br", + "cid": 55295, + "name": "Compound_55295", + "mw": 329.18 + }, + { + "smiles": "COC(=O)CC(CN)C1=CC=CC=C1", + "cid": 55296, + "name": "Compound_55296", + "mw": 193.25 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C4=CC=CC=C4", + "cid": 55298, + "name": "Compound_55298", + "mw": 373.57 + }, + { + "smiles": "CN(C)CCCC1=CC2=C(C=C1)C(C3=CC=CC=C3CS2)C4=CC=CC=C4", + "cid": 55300, + "name": "Compound_55300", + "mw": 373.57 + }, + { + "smiles": "CCCCNC(CC)C(=O)NC1=CC(=CC=C1)Cl", + "cid": 55301, + "name": "Compound_55301", + "mw": 268.79 + }, + { + "smiles": "C(CCl)OCC(=CCl)Cl", + "cid": 55302, + "name": "Compound_55302", + "mw": 189.47 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C)OC(=O)C)OC(=O)C)OC)OC(=O)C)C(CC2OC(=O)C)OC)OC)COC", + "cid": 55303, + "name": "Compound_55303", + "mw": 709.79 + }, + { + "smiles": "CCN(CC)CCNC(=O)N(CCS(=O)(=O)C1=CC=CC=C1)C(C)C", + "cid": 55304, + "name": "Compound_55304", + "mw": 369.53 + }, + { + "smiles": "CC(C)NC(C)CC1=CC=C(C=C1)I.Cl", + "cid": 55305, + "name": "Compound_55305", + "mw": 339.65 + }, + { + "smiles": "CC1(SCCS1)C2=CC=CS2", + "cid": 55306, + "name": "Compound_55306", + "mw": 202.37 + }, + { + "smiles": "B(C1=CC(=C(C=C1)C(=O)O)N)(O)O", + "cid": 55307, + "name": "Compound_55307", + "mw": 180.96 + }, + { 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"cid": 55315, + "name": "Compound_55315", + "mw": 312.87 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CSC2=CC=CC=C21", + "cid": 55316, + "name": "Compound_55316", + "mw": 276.41 + }, + { + "smiles": "C1=C(NC(=O)NC1=O)C(=O)[O-].C1=C(NC(=O)NC1=O)C(=O)[O-].[Fe+2]", + "cid": 55317, + "name": "Compound_55317", + "mw": 366.02 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F.Cl.Cl", + "cid": 55318, + "name": "Compound_55318", + "mw": 538.54 + }, + { + "smiles": "CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F", + "cid": 55319, + "name": "Compound_55319", + "mw": 465.62 + }, + { + "smiles": "CCS[C@@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)C=CC43C)F)O)C)SC", + "cid": 55320, + "name": "Compound_55320", + "mw": 410.62 + }, + { + "smiles": "CCCCCC(C(CCl)Cl)Cl", + "cid": 55322, + "name": "Compound_55322", + "mw": 217.57 + }, + { + "smiles": "CCCC(CC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O)C2=CC=CC=C2", + "cid": 55323, + "name": "Compound_55323", + "mw": 428.57 + }, + { + "smiles": "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]", + "cid": 55324, + "name": "Compound_55324", + "mw": 692.66 + }, + { + "smiles": "CC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 55326, + "name": "Compound_55326", + "mw": 272.35 + }, + { + "smiles": "COC1=C(C(=C(C=C1Cl)Cl)Cl)OC", + "cid": 55327, + "name": "Compound_55327", + "mw": 241.5 + }, + { + "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC(CSC(=O)C)CSC(=O)C", + "cid": 55328, + "name": "Compound_55328", + "mw": 362.49 + }, + { + "smiles": "CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O", + "cid": 55329, + "name": "Compound_55329", + "mw": 263.35 + }, + { + "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(C)C)CC", + "cid": 55330, + "name": "Compound_55330", + "mw": 226.28 + }, + { + "smiles": "C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O", + "cid": 55331, + "name": "Compound_55331", + "mw": 470.52 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)C)O", + "cid": 55332, + "name": "Compound_55332", + "mw": 341.47 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(C[NH2+]C(C)(C)C)O.[Cl-]", + "cid": 55333, + "name": "Compound_55333", + "mw": 391.96 + }, + { + "smiles": "CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)(C)C)O", + "cid": 55334, + "name": "Compound_55334", + "mw": 355.5 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+]2CCCC2)C3=CC=CC=C3.[Cl-]", + "cid": 55335, + "name": "Compound_55335", + "mw": 309.84 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN2CCCC2)C3=CC=CC=C3", + "cid": 55336, + "name": "Compound_55336", + "mw": 273.38 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH2+]C)C2=CC=CC=C2.[Cl-]", + "cid": 55337, + "name": "Compound_55337", + "mw": 269.77 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH2+]CC2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 55339, + "name": "Compound_55339", + "mw": 345.87 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CNCC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 55340, + "name": "Compound_55340", + "mw": 309.41 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C(C)C)C(C)C)C2=CC=CC=C2", + "cid": 55342, + "name": "Compound_55342", + "mw": 303.45 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)CCC2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 55343, + "name": "Compound_55343", + "mw": 373.92 + }, + { + "smiles": "CCCC[NH+](C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OCC.[Cl-]", + "cid": 55345, + "name": "Compound_55345", + "mw": 325.88 + }, + { + "smiles": "CCCCN(C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OCC", + "cid": 55346, + "name": "Compound_55346", + "mw": 289.42 + }, + { + "smiles": "C[NH+](C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OC.[Cl-]", + "cid": 55347, + "name": "Compound_55347", + "mw": 269.77 + }, + { + "smiles": "CN(C)C[C@H]1C[C@@]1(C2=CC=CC=C2)C(=O)OC", + "cid": 55348, + "name": "Compound_55348", + "mw": 233.31 + }, + { + "smiles": "CCCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=CC=C2", + "cid": 55350, + "name": "Compound_55350", + "mw": 261.36 + }, + { + "smiles": "CC(C)OC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=CC=C2.[Cl-]", + "cid": 55351, + "name": "Compound_55351", + "mw": 297.83 + }, + { + "smiles": "CC(C)OC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=CC=C2", + "cid": 55352, + "name": "Compound_55352", + "mw": 261.37 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)Cl.[Cl-]", + "cid": 55355, + "name": "Compound_55355", + "mw": 318.24 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)Cl", + "cid": 55356, + "name": "Compound_55356", + "mw": 281.78 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)OC.[Cl-]", + "cid": 55357, + "name": "Compound_55357", + "mw": 313.83 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)OC", + "cid": 55358, + "name": "Compound_55358", + "mw": 277.36 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1C[NH+](C)C)C2=CC=C(C=C2)F.[Cl-]", + "cid": 55359, + "name": "Compound_55359", + "mw": 301.79 + }, + { + "smiles": "CCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=C(C=C2)F", + "cid": 55360, + "name": "Compound_55360", + "mw": 265.33 + }, + { + "smiles": "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl.Cl.Cl", + "cid": 55361, + "name": "Compound_55361", + "mw": 496.91 + }, + { + "smiles": "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O", + "cid": 55362, + "name": "Compound_55362", + "mw": 387.53 + }, + { + "smiles": "C[C@@H](C(=O)O)NC(=O)C(C)NN=O", + "cid": 55363, + "name": "Compound_55363", + "mw": 189.17 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=O)OC2(C1)CCCC2)C.[Cl-]", + "cid": 55364, + "name": "Compound_55364", + "mw": 345.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C(=O)OC2(C1)CCCC2)C", + "cid": 55365, + "name": "Compound_55365", + "mw": 309.41 + }, + { + "smiles": "CC1=C(CC2(CCCC2)OC1=O)C(=O)OCCC[NH+](C)C.[Cl-]", + "cid": 55366, + "name": "Compound_55366", + "mw": 331.84 + }, + { + "smiles": "CC1=C(CC2(CCCC2)OC1=O)C(=O)OCCCN(C)C", + "cid": 55367, + "name": "Compound_55367", + "mw": 295.38 + }, + { + "smiles": "CC(C)(CO)C(C(=O)NCCC(=O)O)O.C(CC(=O)O)CN.[Cu]", + "cid": 55368, + "name": "Compound_55368", + "mw": 385.9 + }, + { + "smiles": "CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)O)O", + "cid": 55369, + "name": "Compound_55369", + "mw": 304.34 + }, + { + "smiles": "B1(OCP(=O)(CO1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 55371, + "name": "Compound_55371", + "mw": 272.05 + }, + { + "smiles": "CCCC(O)P(=S)(C1=CC=CC=C1)C(CCC)O", + "cid": 55372, + "name": "Compound_55372", + "mw": 286.38 + }, + { + "smiles": "CC1=CC=C(C=C1)NCP(CNC2=CC=C(C=C2)C)CNC3=CC=C(C=C3)C", + "cid": 55373, + "name": "Compound_55373", + "mw": 391.5 + }, + { + "smiles": "B(CNC1=CC=CC=C1)(CNC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 55374, + "name": "Compound_55374", + "mw": 300.21 + }, + { + "smiles": "CC1=CC=C(C=C1)NCP(=O)(CNC2=CC=C(C=C2)C)C3=CC=CC=C3", + "cid": 55375, + "name": "Compound_55375", + "mw": 364.43 + }, + { + "smiles": "CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)C3CCCC3", + "cid": 55377, + "name": "Compound_55377", + "mw": 286.42 + }, + { + "smiles": "CCN(CC)CC(=O)C1=CC=C(C=C1)C2CCCC2", + "cid": 55379, + "name": "Compound_55379", + "mw": 259.39 + }, + { + "smiles": "CN(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3CCCC3", + "cid": 55381, + "name": "Compound_55381", + "mw": 307.44 + }, + { + "smiles": "CC(C)N(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3CCCC3", + "cid": 55383, + "name": "Compound_55383", + "mw": 335.49 + }, + { + "smiles": "C1CCN(CC1)CC(=O)C2=CC=C(C=C2)C3CCCC3", + "cid": 55385, + "name": "Compound_55385", + "mw": 271.4 + }, + { + "smiles": "C1CCC(C1)C2=CC=C(C=C2)C(=O)CN3CCOCC3", + "cid": 55387, + "name": "Compound_55387", + "mw": 273.38 + }, + { + "smiles": "C1CCC(C1)C2=CC=C(C=C2)C(=O)CN3CCN(CC3)CCO", + "cid": 55389, + "name": "Compound_55389", + "mw": 316.45 + }, + { + "smiles": "C1=CC2=CN=CN2C(=C1)CCCCCC(=O)O", + "cid": 55390, + "name": "Compound_55390", + "mw": 232.28 + }, + { + "smiles": "C1=CC=C(C=C1)CP2(=O)C(OC(OC2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 55391, + "name": "Compound_55391", + "mw": 440.48 + }, + { + "smiles": "CCC(C1=C(C=C(C=C1)O)C)C(CC)C2=C(C=C(C=C2)O)C", 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"CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)OC3=CC=CC=C31)C4=CC=CC=C4", + "cid": 55406, + "name": "Compound_55406", + "mw": 385.51 + }, + { + "smiles": "CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=CC=C4", + "cid": 55407, + "name": "Compound_55407", + "mw": 401.58 + }, + { + "smiles": "CCC1=C(C2=C(C=C(C=C2)OCC=C)SC3=CC=CC=C31)C4=CC=CC=C4", + "cid": 55409, + "name": "Compound_55409", + "mw": 370.52 + }, + { + "smiles": "CCC1=C(C2=C(CCC3=CC=CC=C31)C=C(C=C2)OCC=C)C4=CC=CC=C4", + "cid": 55410, + "name": "Compound_55410", + "mw": 366.5 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=CC=C2N)C3=CC=CC=C3", + "cid": 55412, + "name": "Compound_55412", + "mw": 311.43 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=CC(=C2)N)C3=CC=CC=C3", + "cid": 55413, + "name": "Compound_55413", + "mw": 311.43 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=CC=C3", + "cid": 55414, + "name": "Compound_55414", + "mw": 311.43 + }, + { + "smiles": "COC1=CC=CC(=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)N", + "cid": 55415, + "name": "Compound_55415", + "mw": 341.45 + }, + { + "smiles": "COC1=CC=C(C=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)N", + "cid": 55416, + "name": "Compound_55416", + "mw": 341.45 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=C(C=C3)Cl", + "cid": 55417, + "name": "Compound_55417", + "mw": 345.87 + }, + { + "smiles": "C1CN(CC[NH+]1CCCOC2=CC=C(C=C2)[NH3+])C3=CC=CC(=C3)C(F)(F)F.[Cl-].[Cl-]", + "cid": 55418, + "name": "Compound_55418", + "mw": 452.35 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)N)C3=CC=CC(=C3)C(F)(F)F", + "cid": 55419, + "name": "Compound_55419", + "mw": 379.43 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1OCCCN2CCN(CC2)C3=CC=CC=C3", + "cid": 55420, + "name": "Compound_55420", + "mw": 353.47 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3OC", + "cid": 55421, + "name": "Compound_55421", + "mw": 383.49 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC(=CC=C3)OC", + "cid": 55422, + "name": "Compound_55422", + "mw": 383.49 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=C(C=C3)OC", + "cid": 55423, + "name": "Compound_55423", + "mw": 383.49 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F", + "cid": 55424, + "name": "Compound_55424", + "mw": 421.46 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4OC3)C5=CC=CC=C5.Cl.Cl.Cl.Cl", + "cid": 55425, + "name": "Compound_55425", + "mw": 588.41 + }, + { + "smiles": "C1CN(CCN1CCCOC2=CC=C(C=C2)NC3=NC4=CC=CC=C4OC3)C5=CC=CC=C5", + "cid": 55426, + "name": "Compound_55426", + "mw": 442.56 + }, + { + "smiles": "C1CC2=CC=CC=C2N=C(C1)NC3=CC=C(C=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", + "cid": 55427, + "name": "Compound_55427", + "mw": 454.62 + }, + { + "smiles": "CNN(C(=O)C=O)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)OC", + "cid": 55428, + "name": "Compound_55428", + "mw": 371.37 + }, + { + "smiles": "CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O", + "cid": 55429, + "name": "Compound_55429", + "mw": 357.34 + }, + { + "smiles": "C1=CC(=CC=C1NC(=O)CCC(=O)NN)S(=O)(=O)NC(=O)C(=O)N", + "cid": 55430, + "name": "Compound_55430", + "mw": 357.35 + }, + { + "smiles": "C1=CN=CC2=C1C3=C(C=C4C(=C3)C=CO4)OC2=O", + "cid": 55431, + "name": "Compound_55431", + "mw": 237.21 + }, + { + "smiles": "CC1=C2C(=CC3=C1OC(=O)C4=C3C=CN=C4)C=CO2", + "cid": 55432, + "name": "Compound_55432", + "mw": 251.24 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1Cl)O[Si](CC)(CC)CC", + "cid": 55433, + "name": "Compound_55433", + "mw": 328.91 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1OC)O[Si](CC)(CC)CC", + "cid": 55434, + "name": "Compound_55434", + "mw": 324.49 + }, + { + "smiles": "CCOC(=O)C(C1=C(C=C(C=C1C)C)C)O[Si](CC)(CC)CC", + "cid": 55435, + "name": "Compound_55435", + "mw": 336.55 + }, + { + "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1Cl)C(=O)OCC", + "cid": 55436, + "name": "Compound_55436", + "mw": 385.02 + }, + { + "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1C)C(=O)OCC", + "cid": 55437, + "name": "Compound_55437", + "mw": 364.6 + }, + { + "smiles": "CCCC[Si](CC)(CCCC)OC(C1=CC=CC=C1OC)C(=O)OCC", + "cid": 55438, + "name": "Compound_55438", + "mw": 380.6 + }, + { + "smiles": "CCCC[Si](CC)(CCCC)OC(C1=C(C=C(C=C1C)C)C)C(=O)OCC", + "cid": 55439, + "name": "Compound_55439", + "mw": 392.66 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1Cl)O[Si](CC(C)C)(CC(C)C)CC(C)C", + "cid": 55440, + "name": "Compound_55440", + "mw": 413.07 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1C)O[Si](CC(C)C)(CC(C)C)CC(C)C", + "cid": 55441, + "name": "Compound_55441", + "mw": 392.66 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1OC)O[Si](CC(C)C)(CC(C)C)CC(C)C", + "cid": 55442, + "name": "Compound_55442", + "mw": 408.66 + }, + { + "smiles": "CCOC(=O)C(C1=C(C=C(C=C1C)C)C)O[Si](CC(C)C)(CC(C)C)CC(C)C", + "cid": 55443, + "name": "Compound_55443", + "mw": 420.71 + }, + { + "smiles": "CCCCN(CCCC(=O)NCC(=O)O)N=O", + "cid": 55444, + "name": "Compound_55444", + "mw": 245.28 + }, + { + "smiles": "CCCN1CCCC(C1)C2=CC(=CC=C2)O", + "cid": 55445, + "name": "Compound_55445", + "mw": 219.33 + }, + { + "smiles": "C[NH+](CCC(=O)C1=CC=CC=C1)CC(=O)O.[Cl-]", + "cid": 55446, + "name": "Compound_55446", + "mw": 257.72 + }, + { + "smiles": "CN(CCC(=O)C1=CC=CC=C1)CC(=O)O", + "cid": 55447, + "name": "Compound_55447", + "mw": 221.26 + }, + { + "smiles": "C[NH+](CCC(=O)C1=CC=C(C=C1)Br)CC(=O)O.[Cl-]", + "cid": 55448, + "name": "Compound_55448", + "mw": 336.61 + }, + { + "smiles": "CN(CCC(=O)C1=CC=C(C=C1)Br)CC(=O)O", + "cid": 55449, + "name": "Compound_55449", + "mw": 300.15 + }, + { + "smiles": "CCOC(=O)C[NH+](C)CCC(=O)C1=CC=C(C=C1)Cl.[Cl-]", + "cid": 55450, + "name": "Compound_55450", + "mw": 320.22 + }, + { + "smiles": "CCOC(=O)CN(C)CCC(=O)C1=CC=C(C=C1)Cl", + "cid": 55451, + "name": "Compound_55451", + "mw": 283.75 + }, + { + "smiles": "CCOC(=O)C[NH+](C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Cl-]", + "cid": 55452, + "name": "Compound_55452", + "mw": 361.87 + }, + { + "smiles": "CCOC(=O)CN(C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 55453, + "name": "Compound_55453", + "mw": 325.41 + }, + { + "smiles": "CCOC(=O)C[NH2+]CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2.[Cl-]", + "cid": 55454, + "name": "Compound_55454", + "mw": 347.84 + }, + { + "smiles": "CCOC(=O)CNCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2", + "cid": 55455, + "name": "Compound_55455", + "mw": 311.38 + }, + { + "smiles": "CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O", + "cid": 55456, + "name": "Compound_55456", + "mw": 286.74 + }, + { + "smiles": "CC1=C(C=C(C=C1Br)O)Br", + "cid": 55457, + "name": "Compound_55457", + "mw": 265.93 + }, + { + "smiles": "CC1=C(C=C(C(=C1Br)Cl)O)Br", + "cid": 55458, + "name": "Compound_55458", + "mw": 300.38 + }, + { + "smiles": "C[NH+]1CCC[NH+](CC1)CCC2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]", + "cid": 55459, + "name": "Compound_55459", + "mw": 381.34 + }, + { + "smiles": "CN1CCCN(CC1)CCC2=CC(=C(C(=C2)OC)OC)OC", + "cid": 55460, + "name": "Compound_55460", + "mw": 308.42 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)CC[NH+]2CCC[NH+](CC2)CCC3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]", + "cid": 55461, + "name": 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"CCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 55477, + "name": "Compound_55477", + "mw": 612.97 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I", + "cid": 55478, + "name": "Compound_55478", + "mw": 697.13 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1I)C(=O)O)I", + "cid": 55479, + "name": "Compound_55479", + "mw": 430.97 + }, + { + "smiles": "CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.[Cl-]", + "cid": 55480, + "name": "Compound_55480", + "mw": 282.82 + }, + { + "smiles": "CCN(CC)C(=O)[C@@]1(CC1CN)C2=CC=CC=C2", + "cid": 55481, + "name": "Compound_55481", + "mw": 246.35 + }, + { + "smiles": "CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br", + "cid": 55482, + "name": "Compound_55482", + "mw": 442.36 + }, + { + "smiles": "C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O", + "cid": 55483, + "name": "Compound_55483", + "mw": 356.51 + }, + { + "smiles": "C1CCC2=C(C1)C=CC3=C2C=C(O3)[N+](=O)[O-]", + "cid": 55484, + "name": "Compound_55484", + "mw": 217.22 + }, + { + "smiles": "C1CCC2=C(C1)C=C3C=C(OC3=C2)[N+](=O)[O-]", + "cid": 55485, + "name": "Compound_55485", + "mw": 217.22 + }, + { + "smiles": "CC1=C(OC2=C1C3=C(CCCC3)C=C2)[N+](=O)[O-]", + "cid": 55486, + "name": "Compound_55486", + "mw": 231.25 + }, + { + "smiles": "CC1=C(OC2=C1CC3CCC=CC3=C2)[N+](=O)[O-]", + "cid": 55487, + "name": "Compound_55487", + "mw": 231.25 + }, + { + "smiles": "CC1=C(OC2=C1C=CC3=C2CCCC3)[N+](=O)[O-]", + "cid": 55488, + "name": "Compound_55488", + "mw": 231.25 + }, + { + "smiles": "C1CCC2=C(C1)C=CC3=C2OC(=C3)[N+](=O)[O-]", + "cid": 55489, + "name": "Compound_55489", + "mw": 217.22 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC(=C4Cl)Cl", + "cid": 55490, + "name": "Compound_55490", + "mw": 271.15 + }, + { + "smiles": "C1=CC=C(C(=C1)CC(=O)O)OC2=C(C(=CC(=C2Cl)Cl)Cl)Cl", + "cid": 55491, + "name": "Compound_55491", + "mw": 366.03 + }, + { + "smiles": "CNN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O", + "cid": 55492, + "name": "Compound_55492", + "mw": 334.35 + }, + { + "smiles": "C1=CC=C(C(=C1)C(=O)C=CC(=O)O)O", + "cid": 55493, + "name": "Compound_55493", + "mw": 192.17 + }, + { + "smiles": "CC1=CC(=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43)C", + "cid": 55494, + "name": "Compound_55494", + "mw": 338.84 + }, + { + "smiles": "COC1=CC=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43", + "cid": 55495, + "name": "Compound_55495", + "mw": 340.81 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43", + "cid": 55496, + "name": "Compound_55496", + "mw": 310.78 + }, + { + "smiles": "CCCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 55497, + "name": "Compound_55497", + "mw": 427.5 + }, + { + "smiles": "CCOC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC", + "cid": 55498, + "name": "Compound_55498", + "mw": 429.47 + }, + { + "smiles": "CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O", + "cid": 55500, + "name": "Compound_55500", + "mw": 360.91 + }, + { + "smiles": "CC1CCC(CC1)C2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O", + "cid": 55502, + "name": "Compound_55502", + "mw": 358.93 + }, + { + "smiles": "CN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC)O)OC)O)C(CC2O)OC)OC)COC", + "cid": 55503, + "name": "Compound_55503", + "mw": 603.71 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C(C=C4)O", + "cid": 55504, + "name": "Compound_55504", + "mw": 259.31 + }, + { + "smiles": "CC1=C2C=CC=C(C2=NC3=C1C=CC4=CC=CC=C43)O", + "cid": 55505, + "name": "Compound_55505", + "mw": 259.31 + }, + { + "smiles": "CC(=O)OC1=CC2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-]", + "cid": 55506, + "name": "Compound_55506", + "mw": 271.23 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1O", + "cid": 55507, + "name": "Compound_55507", + "mw": 229.19 + }, + { + "smiles": "CC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", + "cid": 55508, + "name": "Compound_55508", + "mw": 227.22 + }, + { + "smiles": "CC1=C(OC2=C1C3=CC=CC=C3C(=C2)[N+](=O)[O-])C(=O)C", + "cid": 55509, + "name": "Compound_55509", + "mw": 269.26 + }, + { + "smiles": "CC1=C(OC2=C1C3=C(C=C2)C=C(C=C3)OC)[N+](=O)[O-]", + "cid": 55510, + "name": "Compound_55510", + "mw": 257.25 + }, + { + "smiles": "CC1=C(OC2=CC3=CC=CC=C3C=C12)[N+](=O)[O-]", + "cid": 55511, + "name": "Compound_55511", + "mw": 227.22 + }, + { + "smiles": "CC1=C(OC2=C1C=CC3=CC=CC=C32)[N+](=O)[O-]", + "cid": 55512, + "name": "Compound_55512", + "mw": 227.22 + }, + { + "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl", + "cid": 55513, + "name": "Compound_55513", + "mw": 460.96 + }, + { + "smiles": "CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O", + "cid": 55514, + "name": "Compound_55514", + "mw": 424.5 + }, + { + "smiles": "CCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55515, + "name": "Compound_55515", + "mw": 297.38 + }, + { + "smiles": "CC(C)OSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55516, + "name": "Compound_55516", + "mw": 311.4 + }, + { + "smiles": "CCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55517, + "name": "Compound_55517", + "mw": 353.48 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOC3CCCCC3)C", + "cid": 55518, + "name": "Compound_55518", + "mw": 351.47 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SOCC3=CC=CC=C3)C", + "cid": 55519, + "name": "Compound_55519", + "mw": 359.45 + }, + { + "smiles": "CCCCCCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55520, + "name": "Compound_55520", + "mw": 437.65 + }, + { + "smiles": "CC(C)C1=CC(=CC=C1)OC(=O)N(C)SOCC2=CC=CC=C2", + "cid": 55521, + "name": "Compound_55521", + "mw": 331.44 + }, + { + "smiles": "CCCCCCOSSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55522, + "name": "Compound_55522", + "mw": 385.55 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SSOC)C", + "cid": 55523, + "name": "Compound_55523", + "mw": 315.42 + }, + { + "smiles": "CCC(CC)OSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55524, + "name": "Compound_55524", + "mw": 339.46 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOC(C)(C)C)C", + "cid": 55525, + "name": "Compound_55525", + "mw": 325.43 + }, + { + "smiles": "CCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55526, + "name": "Compound_55526", + "mw": 381.54 + }, + { + "smiles": "CCCCCCCCCCOSCNC(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55527, + "name": "Compound_55527", + "mw": 409.59 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOCC3=CC=C(C=C3)C(C)(C)C)C", + "cid": 55528, + "name": "Compound_55528", + "mw": 415.56 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", + "cid": 55529, + "name": "Compound_55529", + "mw": 521.81 + }, + { + "smiles": "CC(CNC1=CC(=NO1)C2=CC=CC=C2)CN3CCCC3", + "cid": 55530, + "name": "Compound_55530", + "mw": 285.39 + }, + { + "smiles": "CC(CCN1CCCC1)NC2=CC(=NO2)C3=CC=CC=C3", + "cid": 55531, + "name": "Compound_55531", + "mw": 285.39 + }, + { + "smiles": "CC1(CC(P(=O)(O1)OC)(C)O)C", + "cid": 55532, + "name": "Compound_55532", + "mw": 194.17 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)COC1=C(C=CC(=C1Cl)Cl)Cl.[Cl-]", + "cid": 55533, + "name": "Compound_55533", + "mw": 390.14 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=C(C=CC(=C1Cl)Cl)Cl", + "cid": 55534, + "name": "Compound_55534", + "mw": 353.68 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)C)Br)C.Cl.Cl", + "cid": 55535, + "name": "Compound_55535", + "mw": 547.37 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)C)Br)C", + "cid": 55536, + "name": "Compound_55536", + "mw": 474.44 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)COC1=CC(=C(C(=C1)C)Br)C.[Cl-]", + "cid": 55537, + "name": "Compound_55537", + "mw": 393.75 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=CC(=C(C(=C1)C)Br)C", + "cid": 55538, + "name": "Compound_55538", + "mw": 357.29 + }, + { + "smiles": "C1COCC[NH+]1CCNC(=O)COC2=C(C=CC(=C2Cl)Cl)Cl.[Cl-]", + "cid": 55539, + "name": "Compound_55539", + "mw": 404.12 + }, + { + "smiles": "C1COCCN1CCNC(=O)COC2=C(C=CC(=C2Cl)Cl)Cl", + "cid": 55540, + "name": "Compound_55540", + "mw": 367.66 + }, + { + "smiles": "C1COCC[NH+]1CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.[Cl-]", + "cid": 55541, + "name": "Compound_55541", + "mw": 418.15 + }, + { + "smiles": "C1COCCN1CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 55542, + "name": "Compound_55542", + "mw": 381.69 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCC[NH+]2CCOCC2)C.[Cl-]", + "cid": 55543, + "name": "Compound_55543", + "mw": 356.89 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCOCC2)C", + "cid": 55544, + "name": "Compound_55544", + "mw": 320.43 + }, + { + "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.Cl.Cl", + "cid": 55545, + "name": "Compound_55545", + "mw": 467.65 + }, + { + "smiles": "CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl", + "cid": 55546, + "name": "Compound_55546", + "mw": 394.73 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCN(CC2)C)C.Cl.Cl", + "cid": 55547, + "name": "Compound_55547", + "mw": 406.4 + }, + { + "smiles": 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"CC1=CC(=C(C(=C1)C)OCC(=O)OCCN2CCN(CC2)CCOC(=O)COC3=C(C=C(C=C3C)C)C)C.Cl.Cl", + "cid": 55555, + "name": "Compound_55555", + "mw": 599.6 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCN2CCN(CC2)CCOC(=O)COC3=C(C=C(C=C3C)C)C)C", + "cid": 55556, + "name": "Compound_55556", + "mw": 526.67 + }, + { + "smiles": "C1CN(CCN1CCCOC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCCOC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl.Cl.Cl", + "cid": 55557, + "name": "Compound_55557", + "mw": 750.16 + }, + { + "smiles": "C1CN(CCN1CCCOC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCCOC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl", + "cid": 55558, + "name": "Compound_55558", + "mw": 677.24 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCCN2CCN(CC2)CCCOC(=O)COC3=C(C=C(C=C3C)C)C)C.Cl.Cl", + "cid": 55559, + "name": "Compound_55559", + "mw": 627.65 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)OCC(=O)OCCCN2CCN(CC2)CCCOC(=O)COC3=C(C=C(C=C3C)C)C)C", + "cid": 55560, + "name": "Compound_55560", + "mw": 554.73 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5CCl", + "cid": 55561, + "name": "Compound_55561", + "mw": 300.79 + }, + { + "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)OC5=CC=CC=C5C(=O)O", + "cid": 55562, + "name": "Compound_55562", + "mw": 598.01 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O", + "cid": 55563, + "name": "Compound_55563", + "mw": 332.57 + }, + { + "smiles": "C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Cl", + "cid": 55564, + "name": "Compound_55564", + "mw": 301.73 + }, + { + "smiles": "C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Br", + "cid": 55565, + "name": "Compound_55565", + "mw": 346.18 + }, + { + "smiles": "C1=C(N=C(S1)N)C(=NOCC(=O)[O-])C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]", + "cid": 55567, + "name": "Compound_55567", + "mw": 510.37 + }, + { + "smiles": "C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N", + "cid": 55568, + "name": "Compound_55568", + "mw": 466.41 + }, + { + "smiles": "CC1CC=CC(C1)C(=C)C", + "cid": 55569, + "name": "Compound_55569", + "mw": 136.24 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C=C4", + "cid": 55570, + "name": "Compound_55570", + "mw": 230.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=O)C5=CC=C4", + "cid": 55571, + "name": "Compound_55571", + "mw": 254.29 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC=C3)C(=O)C5=CC=CC(=C54)C2=C1", + "cid": 55572, + "name": "Compound_55572", + "mw": 254.29 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C(=O)C5=CC=CC(=C54)C=C3", + "cid": 55573, + "name": "Compound_55573", + "mw": 254.29 + }, + { + "smiles": "C1=CC2=C3C(=C1)C=C4C5=C6C(=CC(=C35)C=C2)C=CC=C6C4=O", + "cid": 55574, + "name": "Compound_55574", + "mw": 278.31 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(=O)C5=CC=CC=C54", + "cid": 55575, + "name": "Compound_55575", + "mw": 280.33 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C5=CC=CC=C5C4=O", + "cid": 55576, + "name": "Compound_55576", + "mw": 280.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C5=CC=CC=C5C4=O", + "cid": 55577, + "name": "Compound_55577", + "mw": 280.33 + }, + { + "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N", + "cid": 55582, + "name": "Compound_55582", + "mw": 1133.34 + }, + { + "smiles": "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N", + "cid": 55583, + "name": "Compound_55583", + "mw": 1210.45 + }, + { + "smiles": "C1C(C2=CC=CC=C2SC3=CC=CC=C31)C(=O)O", + "cid": 55584, + "name": "Compound_55584", + "mw": 256.33 + }, + { + "smiles": "C1CC2=C(C=C1Cl)C=C(C3=CC=CC=C3S2)C(=O)O", + "cid": 55585, + "name": "Compound_55585", + "mw": 290.77 + }, + { + "smiles": "CN(C)CCCC1C(C2=CC=CC=C2SC3=CC=CC=C13)C#N", + "cid": 55587, + "name": "Compound_55587", + "mw": 322.48 + }, + { + "smiles": "C[NH+](C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", + "cid": 55588, + "name": "Compound_55588", + "mw": 398.48 + }, + { + "smiles": "CN(C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N", + "cid": 55589, + "name": "Compound_55589", + "mw": 308.45 + }, + { + "smiles": "CN(C)CCCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N", + "cid": 55591, + "name": "Compound_55591", + "mw": 322.48 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCCl)OCCCCl", + "cid": 55592, + "name": "Compound_55592", + "mw": 305.2 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCCl)OCCCCl", + "cid": 55593, + "name": "Compound_55593", + "mw": 305.2 + }, + { + "smiles": "CCOC(=O)COC1=CC(=C(C=C1)C(=O)C)OCC(=O)OCC", + "cid": 55594, + "name": "Compound_55594", + "mw": 324.33 + }, + { + "smiles": "CCOC(=O)COC1=CC(=C(C=C1)OCC(=O)OCC)C(=O)C", + "cid": 55595, + "name": "Compound_55595", + "mw": 324.33 + }, + { + "smiles": "CC(C)NCCCOC1=CC(=C(C=C1)C(=O)C)OCCCNC(C)C", + "cid": 55596, + "name": "Compound_55596", + "mw": 350.5 + }, + { + "smiles": "CC(C)NCCCOC1=CC(=C(C=C1)OCCCNC(C)C)C(=O)C", + "cid": 55597, + "name": "Compound_55597", + "mw": 350.5 + }, + { + "smiles": "CC(C)NCCCOC1=C(C(=CC=C1)OCCCNC(C)C)C(=O)C", + "cid": 55598, + "name": "Compound_55598", + "mw": 350.5 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", + "cid": 55599, + "name": "Compound_55599", + "mw": 432.61 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", + "cid": 55600, + "name": "Compound_55600", + "mw": 432.61 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCN(CC2)C)OCCCN3CCN(CC3)C", + "cid": 55601, + "name": "Compound_55601", + "mw": 432.61 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", + "cid": 55602, + "name": "Compound_55602", + "mw": 556.75 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", + "cid": 55603, + "name": "Compound_55603", + "mw": 556.75 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCN(CC2)C3=CC=CC=C3)OCCCN4CCN(CC4)C5=CC=CC=C5", + "cid": 55604, + "name": "Compound_55604", + "mw": 556.75 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", + "cid": 55605, + "name": "Compound_55605", + "mw": 586.77 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", + "cid": 55606, + "name": "Compound_55606", + "mw": 586.77 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCC(CC2)(C3=CC=CC=C3)O)OCCCN4CCC(CC4)(C5=CC=CC=C5)O", + "cid": 55607, + "name": "Compound_55607", + "mw": 586.77 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", + "cid": 55608, + "name": "Compound_55608", + "mw": 550.74 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", + "cid": 55609, + "name": "Compound_55609", + "mw": 550.74 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCCCN2CCC(=CC2)C3=CC=CC=C3)OCCCN4CCC(=CC4)C5=CC=CC=C5", + "cid": 55610, + "name": "Compound_55610", + "mw": 550.74 + }, + { + "smiles": "CC(C)NCC(COC1=CC(=C(C=C1)C(=O)C)OCC(CNC(C)C)O)O", + "cid": 55611, + "name": "Compound_55611", + "mw": 382.5 + }, + { + "smiles": "CC(C)NCC(COC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C)O", + "cid": 55612, + "name": "Compound_55612", + "mw": 382.5 + }, + { + "smiles": "CC(C)NCC(COC1=C(C(=CC=C1)OCC(CNC(C)C)O)C(=O)C)O", + "cid": 55613, + "name": "Compound_55613", + "mw": 382.5 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", + "cid": 55614, + "name": "Compound_55614", + "mw": 410.56 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(C[NH2+]C(C)(C)C)O)OCC(C[NH2+]C(C)(C)C)O.[Cl-].[Cl-]", + "cid": 55615, + "name": "Compound_55615", + "mw": 483.48 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", + "cid": 55616, + "name": "Compound_55616", + "mw": 410.56 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O", + "cid": 55617, + "name": "Compound_55617", + "mw": 410.56 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", + "cid": 55618, + "name": "Compound_55618", + "mw": 434.58 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", + "cid": 55619, + "name": "Compound_55619", + "mw": 434.58 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCCCC2)O)OCC(CN3CCCCC3)O", + "cid": 55620, + "name": "Compound_55620", + "mw": 434.58 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(C[NH+]2CCOCC2)O)OCC(C[NH+]3CCOCC3)O.[Cl-].[Cl-]", + "cid": 55621, + "name": "Compound_55621", + "mw": 511.44 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCOCC2)O)OCC(CN3CCOCC3)O", + "cid": 55622, + "name": "Compound_55622", + "mw": 438.52 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", + "cid": 55623, + "name": "Compound_55623", + "mw": 610.45 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", + "cid": 55624, + "name": "Compound_55624", + "mw": 464.61 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", + "cid": 55625, + "name": "Compound_55625", + "mw": 610.45 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", + "cid": 55626, + "name": "Compound_55626", + "mw": 464.61 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O.Cl.Cl.Cl.Cl", + "cid": 55627, + "name": "Compound_55627", + "mw": 610.45 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCN(CC2)C)O)OCC(CN3CCN(CC3)C)O", + "cid": 55628, + "name": "Compound_55628", + "mw": 464.61 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O", + "cid": 55629, + "name": "Compound_55629", + "mw": 588.75 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O", + "cid": 55630, + "name": 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"cid": 55636, + "name": "Compound_55636", + "mw": 618.77 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(C[NH+]2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(C[NH+]4CCC(CC4)(C5=CC=CC=C5)O)O.[Cl-].[Cl-]", + "cid": 55637, + "name": "Compound_55637", + "mw": 691.69 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O", + "cid": 55638, + "name": "Compound_55638", + "mw": 618.77 + }, + { + "smiles": "CC(=O)C1=C(C=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O", + "cid": 55639, + "name": "Compound_55639", + "mw": 618.77 + }, + { + "smiles": "CC(=O)C1=C(C=C(C=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O", + "cid": 55640, + "name": "Compound_55640", + "mw": 582.74 + }, + { + "smiles": "CC(=O)C1=C(C=CC(=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O", + "cid": 55641, + "name": "Compound_55641", + "mw": 582.74 + }, + { + "smiles": 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"name": "Compound_55657", + "mw": 228.25 + }, + { + "smiles": "CCCCN1C=NC2=C1C3=CC=CC=C3OC2=O", + "cid": 55658, + "name": "Compound_55658", + "mw": 242.28 + }, + { + "smiles": "C1CCC(C1)N2C=NC3=C2C4=CC=CC=C4OC3=O", + "cid": 55659, + "name": "Compound_55659", + "mw": 254.29 + }, + { + "smiles": "C1CCC(CC1)N2C=NC3=C2C4=CC=CC=C4OC3=O", + "cid": 55660, + "name": "Compound_55660", + "mw": 268.32 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=NC3=C2C4=CC=CC=C4OC3=O", + "cid": 55661, + "name": "Compound_55661", + "mw": 276.3 + }, + { + "smiles": "C1=CC=C(C=C1)N2C=NC3=C2C4=CC=CC=C4OC3=O", + "cid": 55662, + "name": "Compound_55662", + "mw": 262.27 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=[NH+]C5=CC=CC=C5N4.[Cl-]", + "cid": 55663, + "name": "Compound_55663", + "mw": 419.94 + }, + { + "smiles": "C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=NC5=CC=CC=C5N4", + "cid": 55664, + "name": "Compound_55664", + "mw": 383.48 + }, + { + "smiles": "CCOC1=CC2=C(C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C=C1)SC4=NN=C(N4C5=CC=CC=C5)C6=CC=NC=C6", + "cid": 55665, + "name": "Compound_55665", + "mw": 520.57 + }, + { + "smiles": "C[C@@H]([C@H]1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O", + "cid": 55666, + "name": "Compound_55666", + "mw": 360.34 + }, + { + "smiles": "C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O.Cl", + "cid": 55667, + "name": "Compound_55667", + "mw": 514.11 + }, + { + "smiles": "C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O", + "cid": 55668, + "name": "Compound_55668", + "mw": 477.65 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC#N", + "cid": 55669, + "name": "Compound_55669", + "mw": 174.16 + }, + { + "smiles": "CC1CC(C(=NC(=O)C)N1C)(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 55670, + "name": "Compound_55670", + "mw": 306.41 + }, + { + "smiles": "CCCSCC(=O)O.C(CO)N(CCO)CCO", + "cid": 55671, + "name": "Compound_55671", + "mw": 283.39 + }, + { + "smiles": "CCCSCC(=O)O", + "cid": 55672, + "name": "Compound_55672", + "mw": 134.2 + }, + { + "smiles": "C(CO)N(CCO)CCO.C(C(=O)O)SC=C(Cl)Cl", + "cid": 55673, + "name": "Compound_55673", + "mw": 336.24 + }, + { + "smiles": "C(C(=O)O)SC=C(Cl)Cl", + "cid": 55674, + "name": "Compound_55674", + "mw": 187.05 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)[O-])Br.C(CO)[NH+](CCO)CCO", + "cid": 55675, + "name": "Compound_55675", + "mw": 396.3 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)O)Br", + "cid": 55676, + "name": "Compound_55676", + "mw": 247.11 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl.C(CO)N", + "cid": 55677, + "name": "Compound_55677", + "mw": 263.75 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)O)Cl.C(CO)NCCO", + "cid": 55678, + "name": "Compound_55678", + "mw": 307.8 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl.C(CO)N(CCO)CCO", + "cid": 55679, + "name": "Compound_55679", + "mw": 383.85 + }, + { + "smiles": "C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl", + "cid": 55680, + "name": "Compound_55680", + "mw": 234.66 + }, + { + "smiles": "C(CO)[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.C(C(=O)[O-])SCC(=O)[O-]", + "cid": 55681, + "name": "Compound_55681", + "mw": 448.54 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)SCC(=O)O)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", + "cid": 55682, + "name": "Compound_55682", + "mw": 648.8 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CC=C(C=C2)SCC(=O)O)SCC(=O)O", + "cid": 55683, + "name": "Compound_55683", + "mw": 350.42 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)O)SC2=CC=C(C=C2)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", + "cid": 55684, + "name": "Compound_55684", + "mw": 664.87 + }, + { + "smiles": "C1=CC(=CC=C1SCC(=O)O)SC2=CC=C(C=C2)SCC(=O)O", + "cid": 55685, + "name": "Compound_55685", + "mw": 366.49 + }, + { + "smiles": "C1=CC(=CC(=C1)SCC(=O)O)SCC(=O)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO", + "cid": 55686, + "name": "Compound_55686", + "mw": 556.7 + }, + { + "smiles": "C1=CC(=CC(=C1)SCC(=O)O)SCC(=O)O", + "cid": 55687, + "name": "Compound_55687", + "mw": 258.32 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O", + "cid": 55688, + "name": "Compound_55688", + "mw": 416.52 + }, + { + "smiles": "COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3.Cl", + "cid": 55689, + "name": "Compound_55689", + "mw": 323.81 + }, + { + "smiles": "COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3", + "cid": 55690, + "name": "Compound_55690", + "mw": 287.34 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OC2CN3CCC2CC3", + "cid": 55691, + "name": "Compound_55691", + "mw": 321.37 + }, + { + "smiles": "C1CN2CCC1C(C2)OC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35", + "cid": 55692, + "name": "Compound_55692", + "mw": 347.46 + }, + { + "smiles": "C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)F", + "cid": 55693, + "name": "Compound_55693", + "mw": 339.41 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(COC2=CC=CC3=CC=CC=C32)O.[Cl-]", + "cid": 55694, + "name": "Compound_55694", + "mw": 442.99 + }, + { + "smiles": "C[N+](C)(CC(COC1=CC=CC2=CC=CC=C21)O)CC(=O)NC3=CC=C(C=C3)Cl.[Cl-]", + "cid": 55696, + "name": "Compound_55696", + "mw": 449.38 + }, + { + "smiles": "C[N+](C)(CC(COC1=CC=CC2=CC=CC=C21)O)CC(=O)C3=CC=C(C=C3)Br.[Br-]", + "cid": 55698, + "name": "Compound_55698", + "mw": 523.27 + }, + { + "smiles": "CCOC(=O)C[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Br-]", + "cid": 55700, + "name": "Compound_55700", + "mw": 412.32 + }, + { + "smiles": "C[N+](C)(CC1=CC=CC=C1Br)CC(COC2=CC=CC3=CC=CC=C32)O.[Br-]", + "cid": 55702, + "name": "Compound_55702", + "mw": 495.26 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)NC(=O)C[N+](C)(C)CC(COC2=CC=CC3=CC=CC=C32)O)C.[Cl-]", + "cid": 55704, + "name": "Compound_55704", + "mw": 457.01 + }, + { + "smiles": "CC[NH+](CC)CC(CNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]", + "cid": 55706, + "name": "Compound_55706", + "mw": 376.93 + }, + { + "smiles": "CCN(CC)CC(CNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)O", + "cid": 55707, + "name": "Compound_55707", + "mw": 340.47 + }, + { + "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)O)OC", + "cid": 55708, + "name": "Compound_55708", + "mw": 401.48 + }, + { + "smiles": "CS(=O)(=O)O.C1=C(NC(=O)C2=C1NC=N2)N", + "cid": 55709, + "name": "Compound_55709", + "mw": 246.25 + }, + { + "smiles": "C1=C(NC(=O)C2=C1NC=N2)N", + "cid": 55710, + "name": "Compound_55710", + "mw": 150.14 + }, + { + "smiles": "C[N+](C)(CC=C)CC(COC1=CC=CC2=CC=CC=C21)O.[Br-]", + "cid": 55711, + "name": "Compound_55711", + "mw": 366.3 + }, + { + "smiles": "COC1=C(C=C(C=C1)C2C(C(=O)N2NC(=O)C3=CC=CC=C3O)(CNC4=CC=C(C=C4)Br)Cl)O", + "cid": 55713, + "name": "Compound_55713", + "mw": 546.81 + }, + { + "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)C3C(C(=O)N3NC(=O)C4=CC=CC=C4O)(CNC5=CC=C(C=C5)Br)Cl", + "cid": 55714, + "name": "Compound_55714", + "mw": 592.88 + }, + { + "smiles": "CC(C)[NH3+].[N+](=O)([O-])[O-]", + "cid": 55716, + "name": "Compound_55716", + "mw": 122.12 + }, + { + "smiles": "CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3", + "cid": 55717, + "name": "Compound_55717", + "mw": 342.44 + }, + { + "smiles": "C1CC(=CC2=CC=CC=C21)CC3=NCCN3", + "cid": 55718, + "name": "Compound_55718", + "mw": 212.3 + }, + { + "smiles": "CC(C1=CC=CC=C1)NN2CCCCCC2", + "cid": 55719, + "name": "Compound_55719", + "mw": 218.34 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NN2CCCCCC2", + "cid": 55720, + "name": "Compound_55720", + "mw": 232.37 + }, + { + "smiles": "C1CCCN(CC1)NCCC2=CC=CC=C2", + "cid": 55721, + "name": "Compound_55721", + "mw": 218.34 + }, + { + "smiles": "C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C#N", + "cid": 55722, + "name": "Compound_55722", + "mw": 340.39 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5", + "cid": 55723, + "name": "Compound_55723", + "mw": 358.45 + }, + { + "smiles": "CN(C)C1=CC(=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5)Cl", + "cid": 55724, + "name": "Compound_55724", + "mw": 392.89 + }, + { + "smiles": "C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C(=O)N", + "cid": 55725, + "name": "Compound_55725", 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"C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C5=CC6=C(N5)C=C(C=C6)C(=N)N", + "cid": 55733, + "name": "Compound_55733", + "mw": 484.56 + }, + { + "smiles": "C1CN=C(N1)C2=CC3=C(C=C2)C=C(N3)C=CC4=CC5=C(S4)C=C(C=C5)C6=NCCN6", + "cid": 55734, + "name": "Compound_55734", + "mw": 411.53 + }, + { + "smiles": "C1=CC(=CC=C1C2=CC3=C(N2)C=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N", + "cid": 55735, + "name": "Compound_55735", + "mw": 369.43 + }, + { + "smiles": "CN1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 55737, + "name": "Compound_55737", + "mw": 326.82 + }, + { + "smiles": "CN1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 55739, + "name": "Compound_55739", + "mw": 340.85 + }, + { + "smiles": "C1CCC[NH+](CC1)CCNNC(=O)COC2=CC=C(C=C2)Cl.[Cl-]", + "cid": 55740, + "name": "Compound_55740", + "mw": 362.3 + }, + { + "smiles": "C1CCCN(CC1)CCNNC(=O)COC2=CC=C(C=C2)Cl", + "cid": 55741, + "name": "Compound_55741", + "mw": 325.84 + }, + { + "smiles": "CCCCNNC(=O)COC1=CC=C(C=C1)Cl.C1CCC[NH2+]CC1.[Cl-]", + "cid": 55742, + "name": "Compound_55742", + "mw": 392.37 + }, + { + "smiles": "CCCCNNC(=O)COC1=CC=C(C=C1)Cl", + "cid": 55743, + "name": "Compound_55743", + "mw": 256.73 + }, + { + "smiles": "CC(C)N1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl", + "cid": 55746, + "name": "Compound_55746", + "mw": 354.88 + }, + { + "smiles": "C([C@@H](C(=O)O)N)SC(=C(C(=C(Cl)Cl)Cl)Cl)Cl", + "cid": 55747, + "name": "Compound_55747", + "mw": 345.46 + }, + { + "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC(=C3O2)CC(=O)O", + "cid": 55748, + "name": "Compound_55748", + "mw": 280.28 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)CC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3.[Cl-]", + "cid": 55749, + "name": "Compound_55749", + "mw": 415.92 + }, + { + "smiles": "CCN(CC)CCOC(=O)CC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3", + "cid": 55750, + "name": "Compound_55750", + "mw": 379.46 + }, + { + "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl", + "cid": 55751, + "name": "Compound_55751", + "mw": 477.07 + }, + { + "smiles": "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54", + "cid": 55752, + "name": "Compound_55752", + "mw": 440.61 + }, + { + "smiles": "CCS(=O)(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C", + "cid": 55753, + "name": "Compound_55753", + "mw": 396.6 + }, + { + "smiles": "C1CCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=NC=C3", + "cid": 55754, + "name": "Compound_55754", + "mw": 281.36 + }, + { + "smiles": "CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC5=C(C=C4)OCO5", + "cid": 55755, + "name": "Compound_55755", + "mw": 456.5 + }, + { + "smiles": "CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O", + "cid": 55756, + "name": "Compound_55756", + "mw": 348.45 + }, + { + "smiles": "CCC[NH2+]CC1=CC=CO1.[Cl-]", + "cid": 55758, + "name": "Compound_55758", + "mw": 175.66 + }, + { + "smiles": "CCCNCC1=CC=CO1", + "cid": 55759, + "name": "Compound_55759", + "mw": 139.2 + }, + { + "smiles": "C1C(NC2=CC=CC=C2NC1C(=O)O)C3=CC=CC=C3", + "cid": 55760, + "name": "Compound_55760", + "mw": 268.32 + }, + { + "smiles": "COC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3", + "cid": 55761, + "name": "Compound_55761", + "mw": 282.34 + }, + { + "smiles": "CCOC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3", + "cid": 55762, + "name": "Compound_55762", + "mw": 296.37 + }, + { + "smiles": "CCOC(=O)C1CC(NC2=CC=CC=C2N1)C", + "cid": 55763, + "name": "Compound_55763", + "mw": 234.3 + }, + { + "smiles": "C1C(=NC2=CC=CC=C2N=C1NN)C3=CC=CC=C3", + "cid": 55764, + "name": "Compound_55764", + "mw": 250.3 + }, + { + "smiles": "C1C(NC2=C(C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N", + "cid": 55765, + "name": "Compound_55765", + "mw": 512.62 + }, + { + "smiles": "C1C(NC2=C(C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N", + "cid": 55766, + "name": "Compound_55766", + "mw": 524.63 + }, + { + "smiles": "CC1CC(NC2=CC=CC=C2N1)C=O", + "cid": 55767, + "name": "Compound_55767", + "mw": 190.25 + }, + { + "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", + "cid": 55768, + "name": "Compound_55768", + "mw": 372.48 + }, + { + "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", + "cid": 55769, + "name": "Compound_55769", + "mw": 400.49 + }, + { + "smiles": "CC1CC(NC2=C(N1)C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N", + "cid": 55770, + "name": "Compound_55770", + "mw": 388.48 + }, + { + "smiles": "C1CCC(=CC2=CC=CC=C2)C(C1)N3CCC3.C(CC(=O)O)C(=O)O", + "cid": 55771, + "name": "Compound_55771", + "mw": 345.44 + }, + { + "smiles": "C1CCC(=CC2=CC=CC=C2)C(C1)N3CCC3", + "cid": 55772, + "name": "Compound_55772", + "mw": 227.35 + }, + { + "smiles": "CC1=C(OC2=CC=CC=C12)[N+](=O)[O-]", + "cid": 55773, + "name": "Compound_55773", + "mw": 177.16 + }, + { + "smiles": "C[NH+](C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", + "cid": 55774, + "name": "Compound_55774", + "mw": 398.48 + }, + { + "smiles": "CN(C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N", + "cid": 55775, + "name": "Compound_55775", + "mw": 308.45 + }, + { + "smiles": "C[NH+](C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O", + "cid": 55776, + "name": "Compound_55776", + "mw": 412.51 + }, + { + "smiles": "CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N", + "cid": 55777, + "name": "Compound_55777", + "mw": 322.48 + }, + { + "smiles": "CCC(=N)C1(C2=CC=CC=C2CSC3=CC=CC=C31)CCN(C)C", + "cid": 55779, + "name": "Compound_55779", + "mw": 338.52 + }, + { + "smiles": "CN1CCN(CC1)CCCC2(C3=CC=CC=C3CSC4=CC=CC=C42)C#N", + "cid": 55781, + "name": "Compound_55781", + "mw": 377.56 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=CC(=CC2=C43)CO", + "cid": 55782, + "name": "Compound_55782", + "mw": 232.28 + }, + { + "smiles": "CC(C=C(C#N)C#N)C1=CC=CC=C1", + "cid": 55783, + "name": "Compound_55783", + "mw": 182.23 + }, + { + "smiles": "CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3", + "cid": 55784, + "name": "Compound_55784", + "mw": 283.34 + }, + { + "smiles": "C(C(C(=O)O)N)N=[N+]=[N-]", + "cid": 55785, + "name": "Compound_55785", + "mw": 130.11 + }, + { + "smiles": "CC1=CC2=C(C3=CC=CC=C13)C4=C(N2)C=C(C5=CC=CC=C54)C", + "cid": 55786, + "name": "Compound_55786", + "mw": 295.39 + }, + { + "smiles": "CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O", + "cid": 55787, + "name": "Compound_55787", + "mw": 536.66 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(C(C=C4)O)O", + "cid": 55789, + "name": "Compound_55789", + "mw": 262.31 + }, + { + "smiles": "CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl", + "cid": 55790, + "name": "Compound_55790", + "mw": 295.17 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=O)C2(CN3CCOCC3)C4=CC=CC=C4)CN5CCOCC5", + "cid": 55792, + "name": "Compound_55792", + "mw": 421.54 + }, + { + "smiles": "C1CCN(CC1)CC2(C3=CC=CC=C3N(C2=O)CN4CCCCC4)C5=CC=C(C=C5)Br", + "cid": 55793, + "name": "Compound_55793", + "mw": 482.47 + }, + { + "smiles": "COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S", + "cid": 55794, + "name": "Compound_55794", + "mw": 449.56 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S", + "cid": 55795, + "name": "Compound_55795", + "mw": 463.58 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NCN3C4=CC=CC=C4N(C3=S)CNC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)OCC", + "cid": 55796, + "name": "Compound_55796", + "mw": 742.86 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4OC3=O.O", + "cid": 55797, + "name": "Compound_55797", + "mw": 449.46 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4OC3=O", + "cid": 55798, + "name": "Compound_55798", + "mw": 431.45 + }, + { + "smiles": "CCCCCCCCCCCC[N+](CC)(CC)CC1=CC=C(C=C1)C[N+](CC)(CC)CCCCCCCCCCCC.[Br-].[Br-]", + "cid": 55800, + "name": "Compound_55800", + "mw": 746.89 + }, + { + "smiles": "CCCC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 55802, + "name": "Compound_55802", + "mw": 245.75 + }, + { + "smiles": "CCCCNCC(C1=CC(=CC=C1)O)O", + "cid": 55803, + "name": "Compound_55803", + "mw": 209.29 + }, + { + "smiles": "C[NH+](C)CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 55804, + "name": "Compound_55804", + "mw": 217.7 + }, + { + "smiles": "CN(C)CC(C1=CC(=CC=C1)O)O", + "cid": 55805, + "name": "Compound_55805", + "mw": 181.23 + }, + { + "smiles": "COC1=C(C=C(C=C1)C[NH2+]CC(C2=CC(=CC=C2)O)O)O.[Cl-]", + "cid": 55806, + "name": "Compound_55806", + "mw": 325.79 + }, + { + "smiles": "COC1=C(C=C(C=C1)CNCC(C2=CC(=CC=C2)O)O)O", + "cid": 55807, + "name": "Compound_55807", + "mw": 289.33 + }, + { + "smiles": "COC1=C(C=C(C=C1)C[NH2+]CC(C2=CC(=CC=C2)O)O)OC.[Cl-]", + "cid": 55808, + "name": "Compound_55808", + "mw": 339.82 + }, + { + "smiles": "COC1=C(C=C(C=C1)CNCC(C2=CC(=CC=C2)O)O)OC", + "cid": 55809, + "name": "Compound_55809", + "mw": 303.36 + }, + { + "smiles": "CCC[NH2+]CC(C1=CC(=CC=C1)O)O.[Cl-]", + "cid": 55810, + "name": "Compound_55810", + "mw": 231.72 + }, + { + "smiles": "CCCNCC(C1=CC(=CC=C1)O)O", + "cid": 55811, + "name": "Compound_55811", + "mw": 195.26 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C2=C(N1C)C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC.[Cl-]", + "cid": 55812, + "name": "Compound_55812", + "mw": 495.04 + }, + { + "smiles": "CCN(CC)CC1=C(C2=C(N1C)C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC", + "cid": 55813, + "name": "Compound_55813", + "mw": 458.58 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH2+]CC4=CC=CC=C4.[Cl-]", + "cid": 55814, + "name": "Compound_55814", + "mw": 529.06 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)CNCC4=CC=CC=C4", + "cid": 55815, + "name": "Compound_55815", + "mw": 492.6 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH+]4CCOCC4.[Cl-]", + "cid": 55816, + "name": "Compound_55816", + "mw": 509.02 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)CN4CCOCC4", + "cid": 55817, + "name": "Compound_55817", + "mw": 472.56 + }, + { + "smiles": 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"CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)OC)C[NH+]4CCOCC4.[Cl-]", + "cid": 55824, + "name": "Compound_55824", + "mw": 567.86 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)OC)CN4CCOCC4", + "cid": 55825, + "name": "Compound_55825", + "mw": 531.4 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3=CC=CC=C3)C[NH+]4CCOCC4.[Cl-]", + "cid": 55826, + "name": "Compound_55826", + "mw": 495.8 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3=CC=CC=C3)CN4CCOCC4", + "cid": 55827, + "name": "Compound_55827", + "mw": 459.34 + }, + { + "smiles": "CCOC(=O)C1=C(NC2=C1C(=C(C(=C2)CN(C)C)O)CN(C)C)C", + "cid": 55828, + "name": "Compound_55828", + "mw": 333.43 + }, + { + "smiles": "CCOC(=O)C1=C(N(C2=C1C(=C(C(=C2)CN(C)C)O)CN(C)C)C)C", + "cid": 55829, + "name": "Compound_55829", + "mw": 347.46 + }, + { + "smiles": "CN1CCC2=CC=CC=C21", + "cid": 55830, + "name": "Compound_55830", + "mw": 133.19 + }, + { + "smiles": "CCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I", 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"CCCN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@@H]2C4=CC=CC=C4", + "cid": 55848, + "name": "Compound_55848", + "mw": 291.44 + }, + { + "smiles": "C1C[C@H]2[C@@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=C(C=C4)N", + "cid": 55849, + "name": "Compound_55849", + "mw": 264.37 + }, + { + "smiles": "CN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@H]2C4=CC=C(C=C4)N", + "cid": 55850, + "name": "Compound_55850", + "mw": 278.4 + }, + { + "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC(=CC=C4)N", + "cid": 55851, + "name": "Compound_55851", + "mw": 264.37 + }, + { + "smiles": "CC1=C(C=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=CC=CC=C24)N", + "cid": 55852, + "name": "Compound_55852", + "mw": 278.4 + }, + { + "smiles": "COC1=CC2=C(C=C1)[C@@H]3[C@H]([C@@H]2C4=CC=C(C=C4)N)CCCN3", + "cid": 55853, + "name": "Compound_55853", + "mw": 294.4 + }, + { + "smiles": "C1C[C@H]2[C@@H](C3=C([C@H]2NC1)C=CC(=C3)O)C4=CC=C(C=C4)N", + "cid": 55854, + "name": "Compound_55854", + "mw": 280.37 + }, + { + "smiles": "C1C[C@H]2[C@H](C3=C([C@H]2NC1)C=CC(=C3)O)C4=CC=C(C=C4)N", + "cid": 55855, + "name": "Compound_55855", + "mw": 280.37 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)OC", + "cid": 55856, + "name": "Compound_55856", + "mw": 293.41 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", + "cid": 55857, + "name": "Compound_55857", + "mw": 279.38 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", + "cid": 55858, + "name": "Compound_55858", + "mw": 279.38 + }, + { + "smiles": "CC1=C(C=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O)N", + "cid": 55859, + "name": "Compound_55859", + "mw": 294.4 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", + "cid": 55860, + "name": "Compound_55860", + "mw": 307.44 + }, + { + "smiles": "CC(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", + "cid": 55861, + "name": "Compound_55861", + "mw": 307.44 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)OC", + "cid": 55862, + "name": "Compound_55862", + "mw": 322.45 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O", + "cid": 55863, + "name": "Compound_55863", + "mw": 308.42 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@H]2[C@@H]3CCCN([C@@H]3C4=C2C=C(C=C4)O)C", + "cid": 55864, + "name": "Compound_55864", + "mw": 293.41 + }, + { + "smiles": "COC1=C(C=C2[C@@H]3[C@@H](CCCN3)[C@@H](C2=C1)C4=CC=C(C=C4)N)OC", + "cid": 55865, + "name": "Compound_55865", + "mw": 324.42 + }, + { + "smiles": "C1C[C@H]2[C@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=CC=C4C(F)(F)F", + "cid": 55866, + "name": "Compound_55866", + "mw": 317.35 + }, + { + "smiles": "C1C[C@H]2[C@@H](C3=CC=CC=C3[C@H]2NC1)C4=CC=NC=C4", + "cid": 55867, + "name": "Compound_55867", + "mw": 250.34 + }, + { + "smiles": "C[NH+](CC=C)C(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 55868, + "name": "Compound_55868", + "mw": 287.83 + }, + { + "smiles": "CN(CC=C)C(CC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 55869, + "name": "Compound_55869", + "mw": 251.37 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=C[C@H]([C@@H]4O)O", + "cid": 55870, + "name": "Compound_55870", + "mw": 277.32 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)[C@@H]([C@H](C=C3)O)O", + "cid": 55871, + "name": "Compound_55871", + "mw": 277.32 + }, + { + "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CNC(=O)C3=CC=CC=C3", + "cid": 55872, + "name": "Compound_55872", + "mw": 412.58 + }, + { + "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CC3=CC4=CC=CC=C4C=C3", + "cid": 55873, + "name": "Compound_55873", + "mw": 419.62 + }, + { + "smiles": "CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CC3=C(C=CC(=C3)O)O", + "cid": 55874, + "name": "Compound_55874", + "mw": 401.56 + }, + { + "smiles": "CCCN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@H]2C4=CC=CC=C4", + "cid": 55875, + "name": "Compound_55875", + "mw": 291.44 + }, + { + "smiles": "CN1CCC[C@@H]2[C@H]1C3=CC=CC=C3[C@@H]2C4=CC=C(C=C4)N", + "cid": 55876, + "name": "Compound_55876", + "mw": 278.4 + }, + { + "smiles": "CC1=C(C=C(C=C1)[C@@H]2[C@@H]3CCCN[C@@H]3C4=CC=CC=C24)N", + "cid": 55877, + "name": "Compound_55877", + "mw": 278.4 + }, + { + "smiles": "COC1=CC2=C(C=C1)[C@@H]3[C@H]([C@H]2C4=CC=C(C=C4)N)CCCN3", + "cid": 55878, + "name": "Compound_55878", + "mw": 294.4 + }, + { + "smiles": "CC1=C(C=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O)N", + "cid": 55879, + "name": "Compound_55879", + "mw": 294.4 + }, + { + "smiles": "CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN([C@@H]3C4=C2C=C(C=C4)O)C", + "cid": 55880, + "name": "Compound_55880", + "mw": 293.41 + }, + { + "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C=CC3=CC=CC=C3", + "cid": 55881, + "name": "Compound_55881", + "mw": 333.39 + }, + { + "smiles": "C[NH+](CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)Cl)O.[Cl-]", + "cid": 55882, + "name": "Compound_55882", + "mw": 340.29 + }, + { + "smiles": "CN(CCC1=CC=CC=C1)CCC(C2=CC=C(C=C2)Cl)O", + "cid": 55883, + "name": "Compound_55883", + "mw": 303.83 + }, + { + "smiles": "CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O.OS(=O)(=O)O", + "cid": 55884, + "name": "Compound_55884", + "mw": 425.44 + }, + { + "smiles": "CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O", + "cid": 55885, + "name": "Compound_55885", + "mw": 327.36 + }, + { + "smiles": "CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O", + "cid": 55886, + "name": "Compound_55886", + "mw": 374.43 + }, + { + "smiles": "CCCCCCCCCCCCCC[NH3+].C(=O)(C(=O)[O-])O", + "cid": 55889, + "name": "Compound_55889", + "mw": 303.44 + }, + { + "smiles": "CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3", + "cid": 55891, + "name": "Compound_55891", + "mw": 563.67 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C(=CC=C3)C(=O)N=[N+]=[N-]", + "cid": 55892, + "name": "Compound_55892", + "mw": 235.25 + }, + { + "smiles": "C1(=C(SSC1(Cl)Cl)Cl)Cl", + "cid": 55894, + "name": "Compound_55894", + "mw": 241.98 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)N=CN(C)C", + "cid": 55895, + "name": "Compound_55895", + "mw": 389.41 + }, + { + "smiles": "CCC(=C)CCCC(C)COC(=O)C", + "cid": 55896, + "name": "Compound_55896", + "mw": 198.31 + }, + { + "smiles": "C1CS(=O)C(S1)C2=CC=CC=C2", + "cid": 55897, + "name": "Compound_55897", + "mw": 198.31 + }, + { + "smiles": "COC(=O)C12CCCN1N2", + "cid": 55898, + "name": "Compound_55898", + "mw": 142.16 + }, + { + "smiles": "CNC(=O)C12CCCN1N2", + "cid": 55899, + "name": "Compound_55899", + "mw": 141.17 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCC[NH+]2CC)OC)CC.CS(=O)(=O)[O-]", + "cid": 55900, + "name": "Compound_55900", + "mw": 430.57 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)CC", + "cid": 55901, + "name": "Compound_55901", + "mw": 334.46 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N", + "cid": 55903, + "name": "Compound_55903", + "mw": 327.34 + }, + { + "smiles": "C1=CC2=C(C(=C1)OC(=O)C3=CC=C(C=C3)N=C(N)N)N=CC=C2", + "cid": 55905, + "name": "Compound_55905", + "mw": 306.32 + }, + { + "smiles": "COC(=O)C1=CC=CC=C1OC(=O)C2=CC=C(C=C2)N=C(N)N", + "cid": 55906, + "name": "Compound_55906", + "mw": 313.31 + }, + { + "smiles": "COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=C(C=C2)N=C(N)N", + "cid": 55907, + "name": "Compound_55907", + "mw": 325.37 + }, + { + "smiles": "CCCCCCC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N)O", + "cid": 55908, + "name": "Compound_55908", + "mw": 355.44 + }, + { + "smiles": "CC1C(=O)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)C", + "cid": 55909, + "name": "Compound_55909", + "mw": 309.33 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH+](C)CC#C.[Br-]", + "cid": 55910, + "name": "Compound_55910", + "mw": 307.24 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)N(C)CC#C", + "cid": 55911, + "name": "Compound_55911", + "mw": 226.32 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)CN(C)C", + "cid": 55912, + "name": "Compound_55912", + "mw": 307.39 + }, + { + "smiles": "CCCOP1(=O)C(CC(O1)(C)C)(C)O", + "cid": 55913, + "name": "Compound_55913", + "mw": 222.22 + }, + { + "smiles": "C1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C(N=C(N=C32)Br)N", + "cid": 55914, + "name": "Compound_55914", + "mw": 330.14 + }, + { + "smiles": "CCN1CC2C[NH+](CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C.[Cl-]", + "cid": 55915, + "name": "Compound_55915", + "mw": 359.3 + }, + { + "smiles": "CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C", + "cid": 55916, + "name": "Compound_55916", + "mw": 322.84 + }, + { + "smiles": "C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3.Cl", + "cid": 55917, + "name": "Compound_55917", + "mw": 276.73 + }, + { + "smiles": "C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3", + "cid": 55918, + "name": "Compound_55918", + "mw": 240.27 + }, + { + "smiles": "CCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", + "cid": 55921, + "name": "Compound_55921", + "mw": 248.33 + }, + { + "smiles": "CC(=N)C1=C2CCCCC2=C(N(C1=O)C)O", + "cid": 55922, + "name": "Compound_55922", + "mw": 220.27 + }, + { + "smiles": "CCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", + "cid": 55923, + "name": "Compound_55923", + "mw": 234.3 + }, + { + "smiles": "CCCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", + "cid": 55924, + "name": "Compound_55924", + "mw": 262.35 + }, + { + "smiles": "CCCCCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O", + "cid": 55925, + "name": "Compound_55925", + "mw": 290.41 + }, + { + "smiles": "CCN1C(=C2CCCCCC2=C(C1=O)C(=N)C)O", + "cid": 55926, + "name": "Compound_55926", + "mw": 248.33 + }, + { + "smiles": "CCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", + "cid": 55927, + "name": "Compound_55927", + "mw": 234.3 + }, + { + "smiles": "CCCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", + "cid": 55928, + "name": "Compound_55928", + "mw": 248.33 + }, + { + "smiles": "CC(C)OC1=C2CCCCC2=C(C(=O)N1)C(=N)C", + "cid": 55929, + "name": "Compound_55929", + "mw": 248.33 + }, + { + "smiles": "CCCCCCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C", + "cid": 55930, + "name": "Compound_55930", + "mw": 290.41 + }, + { + "smiles": "CC(C)OC1=C2CCCCCC2=C(C(=O)N1)C(=N)C", + "cid": 55931, + "name": "Compound_55931", + "mw": 262.35 + }, + { + "smiles": "COC1=CC2=C(C=C1)OC(=C2)C3=CC=C(O3)[N+](=O)[O-]", + "cid": 55932, + "name": "Compound_55932", + "mw": 259.22 + }, + { + "smiles": "CCC1=CC2=C(C=C1)N=C(N2)C(F)(F)F", + "cid": 55934, + "name": "Compound_55934", + "mw": 214.19 + }, + { + "smiles": "COC(=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F", + "cid": 55935, + "name": "Compound_55935", + "mw": 244.17 + }, + { + "smiles": "C1=CC2=C(C=C1C(=O)N)NC(=N2)C(F)(F)F", + "cid": 55936, + "name": "Compound_55936", + "mw": 229.16 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)F)F", + "cid": 55937, + "name": "Compound_55937", + "mw": 222.12 + }, + { + "smiles": "C1=CC(=C(C2=C1NC(=N2)C(F)(F)F)F)Cl", + "cid": 55938, + "name": "Compound_55938", + "mw": 238.57 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)F)Cl", + "cid": 55939, + "name": "Compound_55939", + "mw": 238.57 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)F", + "cid": 55940, + "name": "Compound_55940", + "mw": 238.57 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)F", + "cid": 55941, + "name": "Compound_55941", + "mw": 283.02 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Br)Cl", + "cid": 55942, + "name": "Compound_55942", + "mw": 299.48 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)I", + "cid": 55943, + "name": "Compound_55943", + "mw": 346.48 + }, + { + "smiles": "COC1=C(C=CC2=C1N=C(N2)C(F)(F)F)Cl", + "cid": 55944, + "name": "Compound_55944", + "mw": 250.61 + }, + { + "smiles": "CC1=C(C=CC2=C1N=C(N2)C(F)(F)F)Cl", + "cid": 55945, + "name": "Compound_55945", + "mw": 234.61 + }, + { + "smiles": "CC1=C(C2=C(C=C1)NC(=N2)C(F)(F)F)Br", + "cid": 55946, + "name": "Compound_55946", + "mw": 279.06 + }, + { + "smiles": "CC(C)(C)C1=CC2=C(C(=C1)Br)N=C(N2)C(F)(F)F", + "cid": 55947, + "name": "Compound_55947", + "mw": 321.14 + }, + { + "smiles": "C1=C(C=C2C(=C1C#N)N=C(N2)C(F)(F)F)Cl", + "cid": 55948, + "name": "Compound_55948", + "mw": 245.59 + }, + { + "smiles": "C1=C(C=C2C(=C1C(F)(F)F)N=C(N2)C(F)(F)F)Cl", + "cid": 55949, + "name": "Compound_55949", + "mw": 288.58 + }, + { + "smiles": "C1=CC(=C2C(=C1O)NC(=N2)C(F)(F)F)O", + "cid": 55951, + "name": "Compound_55951", + "mw": 218.13 + }, + { + "smiles": "COC1=C(C=C2C(=C1)NC(=N2)C(F)(F)F)OC", + "cid": 55952, + "name": "Compound_55952", + "mw": 246.19 + }, + { + "smiles": "COC1=C2C(=C(C=C1)OC)N=C(N2)C(F)(F)F", + "cid": 55953, + "name": "Compound_55953", + "mw": 246.19 + }, + { + "smiles": "C1=C2C(=C(C(=C1Br)Cl)Cl)N=C(N2)C(F)(F)F", + "cid": 55954, + "name": "Compound_55954", + "mw": 333.92 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Br)Cl)N=C(N2)C(F)(F)F", + "cid": 55955, + "name": "Compound_55955", + "mw": 333.92 + }, + { + "smiles": "COC1=C(C=C2C(=C1Cl)N=C(N2)C(F)(F)F)Cl", + "cid": 55956, + "name": "Compound_55956", + "mw": 285.05 + }, + { + "smiles": "CCNC(=O)OC1=C2C(=CC(=C1Cl)Cl)NC(=N2)C(F)(F)F", + "cid": 55957, + "name": "Compound_55957", + "mw": 342.1 + }, + { + "smiles": "CN(C)C(=O)OC1=C2C(=CC(=C1Cl)Cl)NC(=N2)C(F)(F)F", + "cid": 55958, + "name": "Compound_55958", + "mw": 342.1 + }, + { + "smiles": "CC1=C2C(=CC(=C1Cl)Br)NC(=N2)C(F)(F)F", + "cid": 55959, + "name": "Compound_55959", + "mw": 313.5 + }, + { + "smiles": "CC1=CC2=C(C(=C1C)[N+](=O)[O-])N=C(N2)C(F)(F)F", + "cid": 55960, + "name": "Compound_55960", + "mw": 259.19 + }, + { + "smiles": "CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Cl", + "cid": 55961, + "name": "Compound_55961", + "mw": 279.61 + }, + { + "smiles": "CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Br", + "cid": 55962, + "name": "Compound_55962", + "mw": 324.06 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)F)Br)Br)N=C(N2)C(F)(F)F", + "cid": 55963, + "name": "Compound_55963", + "mw": 440.81 + }, + { + "smiles": "C12=C(C(=C(C(=C1Br)Cl)F)Cl)N=C(N2)C(F)(F)F", + "cid": 55964, + "name": "Compound_55964", + "mw": 351.91 + }, + { + "smiles": "C1(=C(C2=C(C(=C1Cl)Cl)NC(=N2)C(F)(F)F)Cl)N", + "cid": 55965, + "name": "Compound_55965", + "mw": 304.49 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=C(C(=C(C3=C2NC(=N3)C(F)(F)F)Cl)Cl)Cl", + "cid": 55966, + "name": "Compound_55966", + "mw": 408.59 + }, + { + "smiles": "CN(C)C1=C(C(=C(C2=C1NC(=N2)C(F)(F)F)Cl)Cl)Cl", + "cid": 55967, + "name": "Compound_55967", + "mw": 332.54 + }, + { + "smiles": "COC1=C(C(=C(C2=C1NC(=N2)C(F)(F)F)OC)Cl)Cl", + "cid": 55968, + "name": "Compound_55968", + "mw": 315.08 + }, + { + "smiles": "COC1=C(C2=C(C(=C1OC)Cl)N=C(N2)C(F)(F)F)Cl", + "cid": 55969, + "name": "Compound_55969", + "mw": 315.08 + }, + { + "smiles": "C1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=CC=CC=C3C(=O)O", + "cid": 55970, + "name": "Compound_55970", + "mw": 306.33 + }, + { + "smiles": "CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F", + "cid": 55971, + "name": "Compound_55971", + "mw": 258.2 + }, + { + "smiles": "C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)Br", + "cid": 55972, + "name": "Compound_55972", + "mw": 299.48 + }, + { + "smiles": "C1=C2C(=C(C(=C1F)Cl)Br)N=C(N2)C(F)(F)F", + "cid": 55973, + "name": "Compound_55973", + "mw": 317.47 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNC", + "cid": 55974, + "name": "Compound_55974", + "mw": 155.16 + }, + { + "smiles": "C1=CC(=O)C2=C(C(=C1)S)SOC2=O", + "cid": 55977, + "name": "Compound_55977", + "mw": 212.25 + }, + { + "smiles": "C[NH+](CCC(=O)O)CCCl.[Cl-]", + "cid": 55978, + "name": "Compound_55978", + "mw": 202.08 + }, + { + "smiles": "CN(CCC(=O)O)CCCl", + "cid": 55979, + "name": "Compound_55979", + "mw": 165.62 + }, + { + "smiles": "C(CCl)N(CCCl)OCCCl", + "cid": 55980, + "name": "Compound_55980", + "mw": 220.53 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)C3=CC(=C(C=C3Cl)C4=CC(=C(C=C4Cl)Cl)Cl)Cl", + "cid": 55981, + "name": "Compound_55981", + "mw": 650.86 + }, + { + "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)C3=C(C=C(C(=C3)Cl)C4=C(C=CC(=C4)Cl)Cl)Cl)Cl)Cl", + "cid": 55982, + "name": "Compound_55982", + "mw": 581.97 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2Cl)C3=C(C=C(C(=C3)Cl)C4=CC(=CC=C4)Cl)Cl)Cl", + "cid": 55983, + "name": "Compound_55983", + "mw": 513.08 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)N(C)C)[N+](=O)[O-].[Cl-]", + "cid": 55984, + "name": "Compound_55984", + "mw": 374.87 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N(C)C)[N+](=O)[O-]", + "cid": 55985, + "name": "Compound_55985", + "mw": 338.41 + }, + { + "smiles": "CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3OC", + "cid": 55986, + "name": "Compound_55986", + "mw": 401.52 + }, + { + "smiles": "CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3C", + "cid": 55987, + "name": "Compound_55987", + "mw": 385.52 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)NNC3=CC=CC=C3C", + "cid": 55988, + "name": "Compound_55988", + "mw": 385.52 + }, + { + "smiles": "C1=C(C(=C(N=C1I)I)OCC(=O)O)I", + "cid": 55990, + "name": "Compound_55990", + "mw": 530.83 + }, + { + "smiles": "CC1CC(=O)NC2=CC=CC=C2N1C(=O)N", + "cid": 55992, + "name": "Compound_55992", + "mw": 219.24 + }, + { + "smiles": "CN1C[C@H](C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3", + "cid": 55993, + "name": "Compound_55993", + "mw": 238.33 + }, + { + "smiles": "CCC(CCCCC1CCC2C1CC(=O)C2)OC", + "cid": 55994, + "name": "Compound_55994", + "mw": 252.4 + }, + { + "smiles": "CN(CCCC#N)CCCC#N", + "cid": 55995, + "name": "Compound_55995", + "mw": 165.24 + }, + { + "smiles": "C(CCl)N(CCCl)OCCBr", + "cid": 55996, + "name": "Compound_55996", + "mw": 264.98 + }, + { + "smiles": "C1=CC(=CC=C1OC2=CN=C(C=C2)C(=O)O)Cl", + "cid": 55998, + "name": "Compound_55998", + "mw": 249.65 + }, + { + "smiles": "CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1NC(=O)CN(C)N=O", + "cid": 55999, + "name": "Compound_55999", + "mw": 352.4 + }, + { + "smiles": "C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4", + "cid": 56002, + "name": "Compound_56002", + "mw": 385.47 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4)OC", + "cid": 56003, + "name": "Compound_56003", + "mw": 445.52 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4", + "cid": 56004, + "name": "Compound_56004", + "mw": 475.55 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)OC)OC", + "cid": 56005, + "name": "Compound_56005", + "mw": 459.55 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC", + "cid": 56006, + "name": "Compound_56006", + "mw": 479.96 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl", + "cid": 56007, + "name": "Compound_56007", + "mw": 509.99 + }, + { + "smiles": "CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 56008, + "name": "Compound_56008", + "mw": 598.09 + }, + { + "smiles": "C1CC(=CC2=C1C=CC(=C2)C(=O)O)N3C=CN=C3", + "cid": 56009, + "name": "Compound_56009", + "mw": 240.26 + }, + { + "smiles": "CC(=O)N[C@@H](CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl)C(=O)O", + "cid": 56010, + "name": "Compound_56010", + "mw": 387.5 + }, + { + "smiles": "C[C@@]1([C@@H](N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3", + "cid": 56012, + "name": "Compound_56012", + "mw": 300.3 + }, + { + "smiles": "CCCCNCC(=C)Br", + "cid": 56013, + "name": "Compound_56013", + "mw": 192.1 + }, + { + "smiles": "C[NH+](CCC(=O)OC)CCCl.[Cl-]", + "cid": 56014, + "name": "Compound_56014", + "mw": 216.11 + }, + { + "smiles": "CN(CCC(=O)OC)CCCl", + "cid": 56015, + "name": "Compound_56015", + "mw": 179.65 + }, + { + "smiles": "CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", + "cid": 56016, + "name": "Compound_56016", + "mw": 835.17 + }, + { + "smiles": "C[NH+](CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC.[Cl-]", + "cid": 56017, + "name": "Compound_56017", + "mw": 395.93 + }, + { + "smiles": "CCCC=CCC=O", + "cid": 56018, + "name": "Compound_56018", + "mw": 112.17 + }, + { + "smiles": "CCC(C)(C#CC(=O)O)O", + "cid": 56019, + "name": "Compound_56019", + "mw": 142.15 + }, + { + "smiles": "C1C(O1)CC(=O)N", + "cid": 56020, + "name": "Compound_56020", + "mw": 101.11 + }, + { + "smiles": "CC1=C(N=C(C2=CC=CC=C12)OC)C(=O)NCCN(C)C", + "cid": 56021, + "name": "Compound_56021", + "mw": 287.36 + }, + { + "smiles": "CC1=C(N=C(C2=CC=CC=C12)Cl)C(=O)NCCN(C)C", + "cid": 56022, + "name": "Compound_56022", + "mw": 291.78 + }, + { + "smiles": "CC(=NNS(=O)(=O)N(CCCl)CCCl)C", + "cid": 56025, + "name": "Compound_56025", + "mw": 276.19 + }, + { + "smiles": "CCCCCC=CBr", + "cid": 56026, + "name": "Compound_56026", + "mw": 177.08 + }, + { + "smiles": "CCON(CCCl)CCCl", + "cid": 56027, + "name": "Compound_56027", + "mw": 186.08 + }, + { + "smiles": "CC1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 56028, + "name": "Compound_56028", + "mw": 261.07 + }, + { + "smiles": "C1=C(OC(=C1)[N+](=O)[O-])C(=NNC(=O)N)CO", + "cid": 56029, + "name": "Compound_56029", + "mw": 228.16 + }, + { + "smiles": "C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])NCC(=O)O", + "cid": 56030, + "name": "Compound_56030", + "mw": 265.05 + }, + { + "smiles": "CC1=C(C(=CC=C1)CC2=CN=CN2)C.Cl", + "cid": 56031, + "name": "Compound_56031", + "mw": 222.72 + }, + { + "smiles": "CC1=C(C(=CC=C1)CC2=CN=CN2)C", + "cid": 56032, + "name": "Compound_56032", + "mw": 186.26 + }, + { + "smiles": "COC(=O)C(C1=CC=CC=C1O)NCCNC(C2=CC=CC=C2O)C(=O)OC", + "cid": 56033, + "name": "Compound_56033", + "mw": 388.42 + }, + { + "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Br)Cl)Cl", + "cid": 56034, + "name": "Compound_56034", + "mw": 294.79 + }, + { + "smiles": "CC(CC#N)NC(C)CC#N", + "cid": 56035, + "name": "Compound_56035", + "mw": 151.21 + }, + { + "smiles": "CC1=NSC(=C1)NC(=O)CN(C)C", + "cid": 56036, + "name": "Compound_56036", + "mw": 199.28 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCSC1=NC(=CC(=N1)C)C.[Br-]", + "cid": 56037, + "name": "Compound_56037", + "mw": 390.44 + }, + { + "smiles": "CC1=CC(=NC(=N1)SCCCCCCNC2=CC=CC=C2)C", + "cid": 56039, + "name": "Compound_56039", + "mw": 315.49 + }, + { + "smiles": "C[N+](C)(C)CC1=CC2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(=C4)C[N+](C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]", + "cid": 56040, + "name": "Compound_56040", + "mw": 612.77 + }, + { + "smiles": "C[N+](C)(C)CC1=CNC2=C1C=C(C=C2)CCC3=CC4=C(C=C3)NC=C4C[N+](C)(C)C.[I-].[I-]", + "cid": 56042, + "name": "Compound_56042", + "mw": 658.41 + }, + { + "smiles": "C1=CC(=CC(=C1)Br)CN=C(N)N", + "cid": 56044, + "name": "Compound_56044", + "mw": 228.09 + }, + { + "smiles": "C1=CC(=O)C(=C(C=C1N=O)NC=O)O", + "cid": 56045, + "name": "Compound_56045", + "mw": 194.15 + }, + { + "smiles": "CC(=NNS(=O)(=O)N(CCCl)CCCl)C(=O)C", + "cid": 56046, + "name": "Compound_56046", + "mw": 304.2 + }, + { + "smiles": "CC(CO)(CO)N.C(C(C(=O)O)N)C(=O)O", + "cid": 56047, + "name": "Compound_56047", + "mw": 238.24 + }, + { + "smiles": "CCNNC(=O)C1=NOC(=C1)C", + "cid": 56048, + "name": "Compound_56048", + "mw": 169.18 + }, + { + "smiles": "CC(C)OC(=O)NCCCOC(=O)N", + "cid": 56049, + "name": "Compound_56049", + "mw": 204.23 + }, + { + "smiles": "CC(C)CNCCCCN", + "cid": 56050, + "name": "Compound_56050", + "mw": 144.26 + }, + { + "smiles": "CC1=NC=C(N1)C2=CSC(=N2)N=C(N)N", + "cid": 56051, + "name": "Compound_56051", + "mw": 222.28 + }, + { + "smiles": "CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O", + "cid": 56052, + "name": "Compound_56052", + "mw": 301.39 + }, + { + "smiles": "COC(=O)C=CC(=O)NC1=NN=CS1", + "cid": 56053, + "name": "Compound_56053", + "mw": 213.22 + }, + { + "smiles": "C1=NN=C(S1)NC(=O)C=CC(=O)N", + "cid": 56054, + "name": "Compound_56054", + "mw": 198.21 + }, + { + "smiles": "CNC(=O)C=CC(=O)NC1=NN=CS1", + "cid": 56055, + "name": "Compound_56055", + "mw": 212.23 + }, + { + "smiles": "C1=NN=C(S1)NC(=O)C=CC(=O)O", + "cid": 56056, + "name": "Compound_56056", + "mw": 199.19 + }, + { + "smiles": "COC1=C(C(=CC=C1)Cl)OC", + "cid": 56060, + "name": "Compound_56060", + "mw": 172.61 + }, + { + "smiles": "COC1=C(C(=C(C=C1)Cl)Cl)OC", + "cid": 56061, + "name": "Compound_56061", + "mw": 207.06 + }, + { + "smiles": "COC1=C(C(=CC(=C1)Cl)Cl)OC", + "cid": 56062, + "name": "Compound_56062", + "mw": 207.06 + }, + { + "smiles": "COC1=C(C=CC(=C1OC)Cl)Cl", + "cid": 56063, + "name": "Compound_56063", + "mw": 207.06 + }, + { + "smiles": "CCOC(=O)CNS(=O)(=O)N(CCCl)CCCl", + "cid": 56065, + "name": "Compound_56065", + "mw": 307.2 + }, + { + "smiles": "CC1=CC2=C(S1)CCC(C2=O)CN[C@@H]3CCC([C@@H]3O)OC4=CC=CC=C4", + "cid": 56066, + "name": "Compound_56066", + "mw": 371.5 + }, + { + "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)O", + "cid": 56068, + "name": "Compound_56068", + "mw": 651.82 + }, + { + "smiles": "C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O", + "cid": 56069, + "name": "Compound_56069", + "mw": 430.38 + }, + { + "smiles": "CCOC(C[Se][Se]CC(OCC)OCC)OCC", + "cid": 56070, + "name": "Compound_56070", + "mw": 392.26 + }, + { + "smiles": "C(CCl)N(CCCl)S(=O)(=O)NN", + "cid": 56071, + "name": "Compound_56071", + "mw": 236.12 + }, + { + "smiles": "C(CC#N)CNCCCC#N", + "cid": 56072, + "name": "Compound_56072", + "mw": 151.21 + }, + { + "smiles": "CC(CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-])O", + "cid": 56073, + "name": "Compound_56073", + "mw": 241.2 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 56074, + "name": "Compound_56074", + "mw": 275.1 + }, + { + "smiles": "C=CCOC1C(NC(=O)N1)OCC=C", + "cid": 56075, + "name": "Compound_56075", + "mw": 198.22 + }, + { + "smiles": "CCOC(=O)C(C)C1(C(=O)NC(=O)N1)C", + "cid": 56076, + "name": "Compound_56076", + "mw": 214.22 + }, + { + "smiles": "C(CSC(=O)CCl)[NH3+].[Cl-]", + "cid": 56077, + "name": "Compound_56077", + "mw": 190.09 + }, + { + "smiles": "C(CSC(=O)CCl)N", + "cid": 56078, + "name": "Compound_56078", + "mw": 153.63 + }, + { + "smiles": "C=C.C=C1OCCCCO1", + "cid": 56079, + "name": "Compound_56079", + "mw": 142.2 + }, + { + "smiles": "C=C1OCCCCO1", + "cid": 56080, + "name": "Compound_56080", + "mw": 114.14 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)N)OC", + "cid": 56081, + "name": "Compound_56081", + "mw": 165.19 + }, + { + "smiles": "CC(C)COC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", + "cid": 56082, + "name": "Compound_56082", + "mw": 339.44 + }, + { + "smiles": "CC(C)CCOC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", + "cid": 56083, + "name": "Compound_56083", + "mw": 353.47 + }, + { + "smiles": "CCN(CC)C(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21", + "cid": 56084, + "name": "Compound_56084", + "mw": 338.45 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O.Cl.Cl", + "cid": 56085, + "name": "Compound_56085", + "mw": 440.42 + }, + { + "smiles": "CC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O", + "cid": 56086, + "name": "Compound_56086", + "mw": 367.49 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O.Cl.Cl", + "cid": 56087, + "name": "Compound_56087", + "mw": 440.42 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O", + "cid": 56088, + "name": "Compound_56088", + "mw": 367.49 + }, + { + "smiles": "C1CN(CCN1CCCN2C(=O)C3CC=CCC3C2=O)C4=CC=CC=C4Cl.Cl.Cl", + "cid": 56089, + "name": "Compound_56089", + "mw": 460.83 + }, + { + "smiles": "C1CN(CCN1CCCN2C(=O)C3CC=CCC3C2=O)C4=CC=CC=C4Cl", + "cid": 56090, + "name": "Compound_56090", + "mw": 387.91 + }, + { + "smiles": "CC1=CC=CC=C1C2CNCCN2CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C.Cl.Cl", + "cid": 56091, + "name": "Compound_56091", + "mw": 470.49 + }, + { + "smiles": "CC1=CC=CC=C1C2CNCCN2CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C", + "cid": 56092, + "name": "Compound_56092", + "mw": 397.56 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C.Cl.Cl", + "cid": 56093, + "name": "Compound_56093", + "mw": 470.49 + }, + { + "smiles": "CC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4CCC(C3=O)(C4(C)C)C", + "cid": 56094, + "name": "Compound_56094", + "mw": 397.56 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=CC=C4Cl)C)C.Cl.Cl", + "cid": 56095, + "name": "Compound_56095", + "mw": 490.9 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=CC=C4Cl)C)C", + "cid": 56096, + "name": "Compound_56096", + "mw": 417.98 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C.Cl.Cl", + "cid": 56097, + "name": "Compound_56097", + "mw": 490.9 + }, + { + "smiles": "CC1(C2CCC1(C(=O)N(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C", + "cid": 56098, + "name": "Compound_56098", + "mw": 417.98 + }, + { + "smiles": "CC1=NOC(=C1)NC(=O)CN(C)C", + "cid": 56099, + "name": "Compound_56099", + "mw": 183.21 + }, + { + "smiles": "CC1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3C4=NC5=CC=CC=C5N4", + "cid": 56101, + "name": "Compound_56101", + "mw": 408.46 + }, + { + "smiles": "C1CCC(CC1)N.C1=CC2=NNN=C2C=C1", + "cid": 56106, + "name": "Compound_56106", + "mw": 218.3 + }, + { + "smiles": "CCCOC1C(NC(=O)N1)OCCC", + "cid": 56107, + "name": "Compound_56107", + "mw": 202.25 + }, + { + "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCO3)C(=O)OC)C)C", + "cid": 56108, + "name": "Compound_56108", + "mw": 359.38 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(S2)NC(=O)C(=O)O", + "cid": 56109, + "name": "Compound_56109", + "mw": 222.22 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)N(C)S(=O)(=O)C)OC", + "cid": 56112, + "name": "Compound_56112", + "mw": 369.49 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)NCS(=O)(=O)N(C)C)OC", + "cid": 56113, + "name": "Compound_56113", + "mw": 398.53 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C=C(C(=C2)NCS(=O)(=O)N(C)C)C)OC", + "cid": 56114, + "name": "Compound_56114", + "mw": 412.56 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)Cl)NCS(=O)(=O)N(C)C", + "cid": 56115, + "name": "Compound_56115", + "mw": 432.97 + }, + { + "smiles": "C1OC2=C(O1)C=C(C=C2)C=CC=CC(=O)NCC(=O)O", + "cid": 56116, + "name": "Compound_56116", + "mw": 275.26 + }, + { + "smiles": "CC(C)(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2", + "cid": 56117, + "name": "Compound_56117", + "mw": 303.31 + }, + { + "smiles": "CCOC(=O)CNC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl", + "cid": 56120, + "name": "Compound_56120", + "mw": 293.11 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC=CC=C1I", + "cid": 56121, + "name": "Compound_56121", + "mw": 306.1 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC=C(C=C1)I", + "cid": 56122, + "name": "Compound_56122", + "mw": 306.1 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C(=C(C=C1Cl)I)Cl)I", + "cid": 56123, + "name": "Compound_56123", + "mw": 500.88 + }, + { + "smiles": "C(C(C(=O)OS(=O)(=O)O)N)S", + "cid": 56126, + "name": "Compound_56126", + "mw": 201.22 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1I)I)I)I", + "cid": 56127, + "name": "Compound_56127", + "mw": 683.79 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C(=CC(=C1I)I)I)I", + "cid": 56128, + "name": "Compound_56128", + "mw": 683.79 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=C(C=C1I)I)I", + "cid": 56129, + "name": "Compound_56129", + "mw": 557.89 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1)I)I)I", + "cid": 56130, + "name": "Compound_56130", + "mw": 557.89 + }, + { + "smiles": "C1=C(C(=CC(=C1I)I)I)OCCCC(=O)O", + "cid": 56131, + "name": "Compound_56131", + "mw": 557.89 + }, + { + "smiles": "C1CCC(C1)NCCCCN", + "cid": 56133, + "name": "Compound_56133", + "mw": 156.27 + }, + { + "smiles": "CC1CCC(CC1N)C(C)(C)N", + "cid": 56134, + "name": "Compound_56134", + "mw": 170.3 + }, + { + "smiles": "CNCCCNC1CCCCC1", + "cid": 56135, + "name": "Compound_56135", + "mw": 170.3 + }, + { + "smiles": "CC(CCN)N1CCNCC1", + "cid": 56136, + "name": "Compound_56136", + "mw": 157.26 + }, + { + "smiles": "CC(CCCN)CCNCCO", + "cid": 56137, + "name": "Compound_56137", + "mw": 174.29 + }, + { + "smiles": "CC(C)NCC(C)(C)NCCO", + "cid": 56138, + "name": "Compound_56138", + "mw": 174.29 + }, + { + "smiles": "CC(C)(CN(C)C)NCCO", + "cid": 56139, + "name": "Compound_56139", + "mw": 160.26 + }, + { + "smiles": "CC(C(=O)O)NCCCN(C)C", + "cid": 56140, + "name": "Compound_56140", + "mw": 174.24 + }, + { + "smiles": "CC(C(=O)O)NCCN(C)C", + "cid": 56141, + "name": "Compound_56141", + "mw": 160.22 + }, + { + "smiles": "CC(C(=O)O)NCCCNC1CCCCC1", + "cid": 56142, + "name": "Compound_56142", + "mw": 228.34 + }, + { + "smiles": "CC(C)(C(=O)O)NCCCNC1CCCCC1", + "cid": 56143, + "name": "Compound_56143", + "mw": 242.36 + }, + { + "smiles": "CC(C)(CNC(C)(C)C(=O)O)N", + "cid": 56144, + "name": "Compound_56144", + "mw": 174.24 + }, + { + "smiles": "CC1CCCCN1CCCNC(C)C(=O)O", + "cid": 56145, + "name": "Compound_56145", + "mw": 228.34 + }, + { + "smiles": "CC1CCCCN1CCCNC(C)CC(=O)O", + "cid": 56146, + "name": "Compound_56146", + "mw": 242.36 + }, + { + "smiles": "CN(C)C(=O)CNC1=CC=C(C=C1)Cl", + "cid": 56147, + "name": "Compound_56147", + "mw": 212.68 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=CC=C1)I", + "cid": 56148, + "name": "Compound_56148", + "mw": 306.1 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C=C(C=C1)I)I", + "cid": 56149, + "name": "Compound_56149", + "mw": 432.0 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C=CC(=C1)I)I", + "cid": 56150, + "name": "Compound_56150", + "mw": 432.0 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=C(C=C1)I)I", + "cid": 56151, + "name": "Compound_56151", + "mw": 432.0 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=CC(=C1)I)I", + "cid": 56152, + "name": "Compound_56152", + "mw": 432.0 + }, + { + "smiles": "C1=CC(=C(C=C1I)I)OCCCC(=O)O", + "cid": 56153, + "name": "Compound_56153", + "mw": 432.0 + }, + { + "smiles": "COC1=CC=CC=C1NC2=NCCO2", + "cid": 56154, + "name": "Compound_56154", + "mw": 192.22 + }, + { + "smiles": "CN(C)CCSC1=CC=C(C=C1)Cl", + "cid": 56155, + "name": "Compound_56155", + "mw": 215.75 + }, + { + "smiles": "CC1C2CCC(C2)C1[NH2+]C.[Cl-]", + "cid": 56156, + "name": "Compound_56156", + "mw": 175.7 + }, + { + "smiles": "CC1C2CCC(C2)C1NC", + "cid": 56157, + "name": "Compound_56157", + "mw": 139.24 + }, + { + "smiles": "COC(=O)N(CCCC[C@@H](C(=O)O)N)N=O", + "cid": 56158, + "name": "Compound_56158", + "mw": 233.22 + }, + { + "smiles": "C(CCN(C(=O)OCCCl)N=O)C[C@@H](C(=O)O)N", + "cid": 56159, + "name": "Compound_56159", + "mw": 281.7 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC", + "cid": 56160, + "name": "Compound_56160", + "mw": 414.83 + }, + { + "smiles": "COC1=C(C=C(C=C1Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl", + "cid": 56161, + "name": "Compound_56161", + "mw": 372.46 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)OC2=C(C=C(C=C2Cl)Cl)Cl", + "cid": 56162, + "name": "Compound_56162", + "mw": 358.43 + }, + { + "smiles": "CN(C(=O)COC1=CC=CC=C1)OC", + "cid": 56163, + "name": "Compound_56163", + "mw": 195.22 + }, + { + "smiles": "CC1=NC(=C(N1C)Cl)[N+](=O)[O-]", + "cid": 56164, + "name": "Compound_56164", + "mw": 175.57 + }, + { + "smiles": "CC1=NC(=C(N1C)[N+](=O)[O-])Cl", + "cid": 56165, + "name": "Compound_56165", + "mw": 175.57 + }, + { + "smiles": "CCCC1(C(=O)NC(=O)NC1=O)CC(=C)Br", + "cid": 56167, + "name": "Compound_56167", + "mw": 289.13 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)O)NCN2C3=C(C=C(C=C3)Cl)N(C2=S)CNC4=CC=C(C=C4)C(=O)O", + "cid": 56168, + "name": "Compound_56168", + "mw": 482.95 + }, + { + "smiles": "CN(C1=CC=C(C=C1)NC(=O)C(Cl)Cl)C(=O)C(Cl)Cl", + "cid": 56169, + "name": "Compound_56169", + "mw": 344.02 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N", + "cid": 56170, + "name": "Compound_56170", + "mw": 227.23 + }, + { + "smiles": "CCOC(=O)CN1C(=O)COC2=C1C=C(C=C2)C(=O)C", + "cid": 56179, + "name": "Compound_56179", + "mw": 277.28 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)O", + "cid": 56180, + "name": "Compound_56180", + "mw": 249.22 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)OC", + "cid": 56181, + "name": "Compound_56181", + "mw": 263.25 + }, + { + "smiles": "CCN(CC)CCOC(=O)CN1C(=O)COC2=C1C=C(C=C2)C(=O)C", + "cid": 56182, + "name": "Compound_56182", + "mw": 348.4 + }, + { + "smiles": "CCOC(=O)C(C)N1C(=O)COC2=C1C=C(C=C2)C(=O)C", + "cid": 56183, + "name": "Compound_56183", + "mw": 291.3 + }, + { + "smiles": "CC(C(=O)O)N1C(=O)COC2=C1C=C(C=C2)C(=O)C", + "cid": 56184, + "name": "Compound_56184", + "mw": 263.25 + }, + { + "smiles": "CC(=CC1=CC=C(C=C1)Cl)CC(=O)O", + "cid": 56185, + "name": "Compound_56185", + "mw": 210.66 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CN", + "cid": 56186, + "name": "Compound_56186", + "mw": 175.23 + }, + { + "smiles": "CC=CCOC1=CC=CC=C1C(=O)N", + "cid": 56187, + "name": "Compound_56187", + "mw": 191.23 + }, + { + "smiles": "CC(C)C1NC(=O)C2=CC=CC=C2O1", + "cid": 56188, + "name": "Compound_56188", + "mw": 191.23 + }, + { + "smiles": "CCOC(=O)CC(=NNS(=O)(=O)N(CCCl)CCCl)C", + "cid": 56189, + "name": "Compound_56189", + "mw": 348.25 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=NS1)C", + "cid": 56190, + "name": "Compound_56190", + "mw": 227.33 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=CC(=NO1)C", + "cid": 56191, + "name": "Compound_56191", + "mw": 211.26 + }, + { + "smiles": "CCOC1=C(C=CC=C1C(=O)N)C", + "cid": 56192, + "name": "Compound_56192", + "mw": 179.22 + }, + { + "smiles": "C(C[NH+](CC(=O)O)CC(=O)O)[NH+](CCCl)CCCl.[Cl-].[Cl-]", + "cid": 56193, + "name": "Compound_56193", + "mw": 374.09 + }, + { + "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCCl)CCCl", + "cid": 56194, + "name": "Compound_56194", + "mw": 301.17 + }, + { + "smiles": "CC=CCOC1C(NC(=O)N1)OCC=CC", + "cid": 56195, + "name": "Compound_56195", + "mw": 226.28 + }, + { + "smiles": "C=CCCOC1C(NC(=O)N1)OCCC=C", + "cid": 56196, + "name": "Compound_56196", + "mw": 226.28 + }, + { + "smiles": "C#CCC1CCCC1OC(=O)N", + "cid": 56197, + "name": "Compound_56197", + "mw": 167.21 + }, + { + "smiles": "CN(C)C(=O)CN(C)C1=CC=C(C=C1)Cl", + "cid": 56198, + "name": "Compound_56198", + "mw": 226.71 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)N2CC2)O", + "cid": 56199, + "name": "Compound_56199", + "mw": 177.25 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N2CC2", + "cid": 56200, + "name": "Compound_56200", + "mw": 177.25 + }, + { + "smiles": "CCC1C(C2=CC=CC=C2O1)CN", + "cid": 56201, + "name": "Compound_56201", + "mw": 177.25 + }, + { + "smiles": "CN(C)CC1COC2=CC=CC=C2O1", + "cid": 56202, + "name": "Compound_56202", + "mw": 193.25 + }, + { + "smiles": "CNC(=O)OCCCC1=CC=CC=C1", + "cid": 56203, + "name": "Compound_56203", + "mw": 193.25 + }, + { + "smiles": "CC1=CC(=CC=C1)CN=C(N)N", + "cid": 56204, + "name": "Compound_56204", + "mw": 163.22 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl", + "cid": 56205, + "name": "Compound_56205", + "mw": 435.86 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F", + "cid": 56206, + "name": "Compound_56206", + "mw": 399.4 + }, + { + "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl", + "cid": 56207, + "name": "Compound_56207", + "mw": 421.83 + }, + { + "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F", + "cid": 56208, + "name": "Compound_56208", + "mw": 385.37 + }, + { + "smiles": "CCN(CC)CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O", + "cid": 56209, + "name": "Compound_56209", + "mw": 296.41 + }, + { + "smiles": "C1CCN(CC1)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 56210, + "name": "Compound_56210", + "mw": 308.43 + }, + { + "smiles": "C1CCCN(CC1)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 56211, + "name": "Compound_56211", + "mw": 322.45 + }, + { + "smiles": "C1COCCN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O", + "cid": 56212, + "name": "Compound_56212", + "mw": 310.4 + }, + { + "smiles": "CC1=NOC(=C1CCOC)NC(=O)CN(C)C", + "cid": 56213, + "name": "Compound_56213", + "mw": 241.29 + }, + { + "smiles": "CCC(CCO)C(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]", + "cid": 56215, + "name": "Compound_56215", + "mw": 269.26 + }, + { + "smiles": "C#CCC1CCCCCC1OC(=O)N", + "cid": 56216, + "name": "Compound_56216", + "mw": 195.26 + }, + { + "smiles": "CC(CC1CC2CCC1C2)NN", + "cid": 56217, + "name": "Compound_56217", + "mw": 168.28 + }, + { + "smiles": "CC(=O)NNC1CCCCCCC1", + "cid": 56218, + "name": "Compound_56218", + "mw": 184.28 + }, + { + "smiles": "CCCNC(=O)OCCCNC(=O)OCC", + "cid": 56219, + "name": "Compound_56219", + "mw": 232.28 + }, + { + "smiles": "CCC(C(=O)O)OC1=C(C(=CC(=C1)I)I)OC", + "cid": 56220, + "name": "Compound_56220", + "mw": 462.02 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC(=C(C(=C1)I)OC)I", + "cid": 56221, + "name": "Compound_56221", + "mw": 462.02 + }, + { + "smiles": "C1CN(CC2=CC=CC=C21)CC#N", + "cid": 56222, + "name": "Compound_56222", + "mw": 172.23 + }, + { + "smiles": "CC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", + "cid": 56223, + "name": "Compound_56223", + "mw": 203.76 + }, + { + "smiles": "CCNC1C2CCC(C2)C1(C)C", + "cid": 56224, + "name": "Compound_56224", + "mw": 167.3 + }, + { + "smiles": "CCN1CCC2[C@H](CCCC2C1)O", + "cid": 56225, + "name": "Compound_56225", + "mw": 183.29 + }, + { + "smiles": "C1=CC2=C(C(=C1)Br)OC3=C(O2)C(=CC=C3)Br", + "cid": 56226, + "name": "Compound_56226", + "mw": 341.99 + }, + { + "smiles": "CC(C)COC=CC=O", + "cid": 56227, + "name": "Compound_56227", + "mw": 128.17 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)OC=CC=O", + "cid": 56228, + "name": "Compound_56228", + "mw": 176.17 + }, + { + "smiles": "CC(C)CCNCCCCN", + "cid": 56229, + "name": "Compound_56229", + "mw": 158.29 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2Cl", + "cid": 56231, + "name": "Compound_56231", + "mw": 265.7 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2Cl", + "cid": 56232, + "name": "Compound_56232", + "mw": 266.68 + }, + { + "smiles": "C1CC(=[N+](C1)CC#N)NCCCC(=O)O.[Cl-]", + "cid": 56233, + "name": "Compound_56233", + "mw": 245.71 + }, + { + "smiles": "CN(C)C(=O)CN(C)C1=CC=CC=C1", + "cid": 56235, + "name": "Compound_56235", + "mw": 192.26 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC)NNC(=O)C", + "cid": 56236, + "name": "Compound_56236", + "mw": 208.26 + }, + { + "smiles": "CC(=O)OC1=C(C(=C(C2=C1C=CC(=C2)Cl)OC(=O)C)OC)OC", + "cid": 56237, + "name": "Compound_56237", + "mw": 338.74 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl.O", + "cid": 56238, + "name": "Compound_56238", + "mw": 535.43 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)Cl", + "cid": 56239, + "name": "Compound_56239", + "mw": 258.71 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=CC=C3", + "cid": 56240, + "name": "Compound_56240", + "mw": 236.27 + }, + { + "smiles": "CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", + "cid": 56241, + "name": "Compound_56241", + "mw": 449.86 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)OC)N)C(=O)C", + "cid": 56242, + "name": "Compound_56242", + "mw": 244.29 + }, + { + "smiles": "CC1=C(C=CC(=C1)C2=C(C(=C(N2)C)C(=O)C)N)OC", + "cid": 56243, + "name": "Compound_56243", + "mw": 258.32 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)F)N)C(=O)C", + "cid": 56244, + "name": "Compound_56244", + "mw": 232.26 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)OC)OC)N)C(=O)C", + "cid": 56245, + "name": "Compound_56245", + "mw": 274.32 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)Cl)Cl)N)C(=O)C", + "cid": 56246, + "name": "Compound_56246", + "mw": 283.16 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)O)C(=O)C", + "cid": 56247, + "name": "Compound_56247", + "mw": 215.25 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2)OC)C(=O)C", + "cid": 56248, + "name": "Compound_56248", + "mw": 229.28 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2Cl)N)C(=O)C", + "cid": 56249, + "name": "Compound_56249", + "mw": 248.71 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC=CC=C2OC)N)C(=O)C", + "cid": 56250, + "name": "Compound_56250", + "mw": 244.29 + }, + { + "smiles": "CC1=C(NC(=C1C(=O)C)C)C2=CC=CC=C2", + "cid": 56251, + "name": "Compound_56251", + "mw": 213.28 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)O)OC)[NH3+])C(=O)C.[Cl-]", + "cid": 56252, + "name": "Compound_56252", + "mw": 296.75 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=C(C=C2)O)OC)N)C(=O)C", + "cid": 56253, + "name": "Compound_56253", + "mw": 260.29 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)Br)[NH3+])C(=O)C.[Cl-]", + "cid": 56254, + "name": "Compound_56254", + "mw": 329.62 + }, + { + "smiles": "CC1=C(C(=C(N1)C2=CC(=CC=C2)Br)N)C(=O)C", + "cid": 56255, + "name": "Compound_56255", + "mw": 293.16 + }, + { + "smiles": "C[Si](C)(SCCN)SCCN", + "cid": 56256, + "name": "Compound_56256", + "mw": 210.44 + }, + { + "smiles": "C1C(=O)NC(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br", + "cid": 56259, + "name": "Compound_56259", + "mw": 349.14 + }, + { + "smiles": "C1CC(=O)NC(=O)[C@H]1NC(=O)CC2=CC=CC=C2", + "cid": 56260, + "name": "Compound_56260", + "mw": 246.27 + }, + { + "smiles": "C1=CC(=C2C(=C1Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl", + "cid": 56261, + "name": "Compound_56261", + "mw": 374.86 + }, + { + "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 56262, + "name": "Compound_56262", + "mw": 374.86 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(C)N", + "cid": 56263, + "name": "Compound_56263", + "mw": 193.29 + }, + { + "smiles": "C#CCC1CCCCCCC1OC(=O)N", + "cid": 56264, + "name": "Compound_56264", + "mw": 209.29 + }, + { + "smiles": "C[NH2+]CC(C1=CC(=C(C(=C1)OC)OC)OC)O.[Cl-]", + "cid": 56265, + "name": "Compound_56265", + "mw": 277.75 + }, + { + "smiles": "CNCC(C1=CC(=C(C(=C1)OC)OC)OC)O", + "cid": 56266, + "name": "Compound_56266", + "mw": 241.29 + }, + { + "smiles": "C=CCN1C(=O)CC2(C1=O)CCCCC2", + "cid": 56268, + "name": "Compound_56268", + "mw": 207.27 + }, + { + "smiles": "CN(C)C(=O)OCCCC1=CC=CC=C1", + "cid": 56269, + "name": "Compound_56269", + "mw": 207.27 + }, + { + "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C=C)C=C", + "cid": 56270, + "name": "Compound_56270", + "mw": 266.32 + }, + { + "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br", + "cid": 56271, + "name": "Compound_56271", + "mw": 311.13 + }, + { + "smiles": "CC(=O)NC1=C(C=C(C=C1)CC2=CC(=C(C=C2)N)Cl)Cl", + "cid": 56272, + "name": "Compound_56272", + "mw": 309.2 + }, + { + "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC2=CC=C(C=C2)C(=O)O)C", + "cid": 56273, + "name": "Compound_56273", + "mw": 336.48 + }, + { + "smiles": "C1=CC(=CC=C1C2=NOC(=N2)COC(=O)N)Cl", + "cid": 56274, + "name": "Compound_56274", + "mw": 253.64 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN=CC4=CC=C(C=C4)[N+](=O)[O-]", + "cid": 56276, + "name": "Compound_56276", + "mw": 342.36 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1I)C(=O)O)I", + "cid": 56277, + "name": "Compound_56277", + "mw": 429.98 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)C=O", + "cid": 56278, + "name": "Compound_56278", + "mw": 202.16 + }, + { + "smiles": "CCN(C(=O)COC1=CC=CC=C1)OCC", + "cid": 56279, + "name": "Compound_56279", + "mw": 223.27 + }, + { + "smiles": "C#CC#CC=C=CC1C(O1)C2C(O2)C(C3CCC(=O)O3)O", + "cid": 56280, + "name": "Compound_56280", + "mw": 286.28 + }, + { + "smiles": "C#CC#CC=C=CCC(=O)C(C=CC1CCC(=O)O1)O", + "cid": 56281, + "name": "Compound_56281", + "mw": 270.28 + }, + { + "smiles": "CC(=CC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-])C", + "cid": 56282, + "name": "Compound_56282", + "mw": 237.22 + }, + { + "smiles": "CC1(OCCO1)C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 56283, + "name": "Compound_56283", + "mw": 269.21 + }, + { + "smiles": "CCC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", + "cid": 56284, + "name": "Compound_56284", + "mw": 217.78 + }, + { + "smiles": "CCCNC1C2CCC(C2)C1(C)C", + "cid": 56285, + "name": "Compound_56285", + "mw": 181.32 + }, + { + "smiles": "CCOC(=O)NNC(C)C1CC2CCC1C2", + "cid": 56286, + "name": "Compound_56286", + "mw": 226.32 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)I", + "cid": 56287, + "name": "Compound_56287", + "mw": 370.15 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Cl", + "cid": 56288, + "name": "Compound_56288", + "mw": 268.7 + }, + { + "smiles": "C[N+](C)(C)CC[NH+]=C(N)N.[I-].[I-]", + "cid": 56289, + "name": "Compound_56289", + "mw": 400.05 + }, + { + "smiles": "CCC(=NNC(=O)C1=CN=CC=C1)C2=CC=CS2", + "cid": 56291, + "name": "Compound_56291", + "mw": 259.33 + }, + { + "smiles": "CCNNC(=O)C(=O)NNC(C)C", + "cid": 56292, + "name": "Compound_56292", + "mw": 188.23 + }, + { + "smiles": "CC1=CC(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC", + "cid": 56293, + "name": "Compound_56293", + "mw": 393.42 + }, + { + "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O", + "cid": 56294, + "name": "Compound_56294", + "mw": 409.42 + }, + { + "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O", + "cid": 56295, + "name": "Compound_56295", + "mw": 439.44 + }, + { + "smiles": "CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O", + "cid": 56296, + "name": "Compound_56296", + "mw": 409.42 + }, + { + "smiles": "CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC", + "cid": 56297, + "name": "Compound_56297", + "mw": 423.44 + }, + { + "smiles": "CCCNCC(=O)NC(C)(C)C1=CC=CC=C1", + "cid": 56298, + "name": "Compound_56298", + "mw": 234.34 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CCC(=O)O)CCCl.[Cl-]", + "cid": 56299, + "name": "Compound_56299", + "mw": 278.18 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCC(=O)O)CCCl", + "cid": 56300, + "name": "Compound_56300", + "mw": 241.72 + }, + { + "smiles": "CC(=NNC(=O)C1=CN=CC=C1)C2=CN=CC=C2", + "cid": 56302, + "name": "Compound_56302", + "mw": 240.27 + }, + { + "smiles": "CCCCCCOC(=O)NCCCOC(=O)N", + "cid": 56303, + "name": "Compound_56303", + "mw": 246.31 + }, + { + "smiles": "CC1=CC(=CC(=C1O)C(=O)N)NC(=O)C", + "cid": 56305, + "name": "Compound_56305", + "mw": 208.22 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Br", + "cid": 56306, + "name": "Compound_56306", + "mw": 327.18 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Cl", + "cid": 56307, + "name": "Compound_56307", + "mw": 282.73 + }, + { + "smiles": "C(C[NH+](CCCl)CC(=O)O)[NH+](CCCl)CC(=O)O.[Cl-].[Cl-]", + "cid": 56308, + "name": "Compound_56308", + "mw": 374.09 + }, + { + "smiles": "C(CN(CCCl)CC(=O)O)N(CCCl)CC(=O)O", + "cid": 56309, + "name": "Compound_56309", + "mw": 301.17 + }, + { + "smiles": "C=CCOC1=C(C=C(C=C1Cl)C(=O)OCC=C)Cl", + "cid": 56310, + "name": "Compound_56310", + "mw": 287.14 + }, + { + "smiles": "BC(=O)O.CN", + "cid": 56312, + "name": "Compound_56312", + "mw": 88.9 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br", + "cid": 56313, + "name": "Compound_56313", + "mw": 323.15 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2Cl", + "cid": 56314, + "name": "Compound_56314", + "mw": 278.69 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl", + "cid": 56315, + "name": "Compound_56315", + "mw": 278.69 + }, + { + "smiles": "COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)C=O", + "cid": 56316, + "name": "Compound_56316", + "mw": 232.19 + }, + { + "smiles": "CCCC[NH2+]C1C2CCC(C2)C1(C)C.[Cl-]", + "cid": 56317, + "name": "Compound_56317", + "mw": 231.81 + }, + { + "smiles": "CCCCNC1C2CCC(C2)C1(C)C", + "cid": 56318, + "name": "Compound_56318", + "mw": 195.35 + }, + { + "smiles": "CC(C(=O)N(C)C)N(C1=CC=CC=C1)C(=O)C", + "cid": 56319, + "name": "Compound_56319", + "mw": 234.3 + }, + { + "smiles": "CC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", + "cid": 56320, + "name": "Compound_56320", + "mw": 234.3 + }, + { + "smiles": "CC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56321, + "name": "Compound_56321", + "mw": 234.3 + }, + { + "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1OC", + "cid": 56322, + "name": "Compound_56322", + "mw": 250.3 + }, + { + "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=C(C=C1)OC", + "cid": 56323, + "name": "Compound_56323", + "mw": 250.3 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NCC(=O)N(C)C", + "cid": 56324, + "name": "Compound_56324", + "mw": 250.3 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)[NH+](C)CC#C.[Cl-]", + "cid": 56325, + "name": "Compound_56325", + "mw": 239.75 + }, + { + "smiles": "CC(C(C1=CC=CC=C1)O)N(C)CC#C", + "cid": 56326, + "name": "Compound_56326", + "mw": 203.28 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCO", + "cid": 56327, + "name": "Compound_56327", + "mw": 219.28 + }, + { + "smiles": "C1[C@H](O[C@H](C1F)N2C=NC3=C(N=CN=C32)N)CO", + "cid": 56328, + "name": "Compound_56328", + "mw": 253.24 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O", + "cid": 56329, + "name": "Compound_56329", + "mw": 435.52 + }, + { + "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O", + "cid": 56330, + "name": "Compound_56330", + "mw": 417.51 + }, + { + "smiles": "CCCN1C(=O)CC2(C1=O)CCCC2", + "cid": 56331, + "name": "Compound_56331", + "mw": 195.26 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC)C(C(C)[NH3+])O.[Cl-]", + "cid": 56332, + "name": "Compound_56332", + "mw": 231.72 + }, + { + "smiles": "CC1=CC(=C(C=C1)OC)C(C(C)N)O", + "cid": 56333, + "name": "Compound_56333", + "mw": 195.26 + }, + { + "smiles": "COC(=O)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]", + "cid": 56335, + "name": "Compound_56335", + "mw": 292.21 + }, + { + "smiles": "COC(=O)CCN(CCCl)CC1=CC=CC=C1", + "cid": 56336, + "name": "Compound_56336", + "mw": 255.75 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2CNCC(=O)N)C)C", + "cid": 56337, + "name": "Compound_56337", + "mw": 238.33 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])C3=CC=CC=C3.[Na+].[Na+]", + "cid": 56338, + "name": "Compound_56338", + "mw": 406.24 + }, + { + "smiles": "C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3", + "cid": 56339, + "name": "Compound_56339", + "mw": 362.28 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCN", + "cid": 56340, + "name": "Compound_56340", + "mw": 265.36 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1C=CCC4", + "cid": 56341, + "name": "Compound_56341", + "mw": 245.32 + }, + { + "smiles": "CC1=C2C=CC3=CC=CC=C3C2=NC4=C1CCC=C4", + "cid": 56342, + "name": "Compound_56342", + "mw": 245.32 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=CCC3", + "cid": 56343, + "name": "Compound_56343", + "mw": 245.32 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)CCC=C3", + "cid": 56344, + "name": "Compound_56344", + "mw": 245.32 + }, + { + "smiles": "CC1=C2C=CC3=C(C2=NC4=CC=CC=C14)C=C[C@H]([C@@H]3O)O", + "cid": 56345, + "name": "Compound_56345", + "mw": 277.32 + }, + { + "smiles": "CC(=NN(CCCl)CCCl)C1=CC=CC=C1", + "cid": 56346, + "name": "Compound_56346", + "mw": 259.18 + }, + { + "smiles": "CCCCCOC1C(NC(=O)N1)OCCCCC", + "cid": 56347, + "name": "Compound_56347", + "mw": 258.36 + }, + { + "smiles": "CCC1C(C2=CC=CC=C2O1)CNCC", + "cid": 56350, + "name": "Compound_56350", + "mw": 205.3 + }, + { + "smiles": "C=CCN1C(=O)CC2(C1=O)CCCCCC2", + "cid": 56351, + "name": "Compound_56351", + "mw": 221.3 + }, + { + "smiles": "CC(C)NC(=O)OCCCC1=CC=CC=C1", + "cid": 56352, + "name": "Compound_56352", + "mw": 221.3 + }, + { + "smiles": "CCCNC(=O)OCCCC1=CC=CC=C1", + "cid": 56353, + "name": "Compound_56353", + "mw": 221.3 + }, + { + "smiles": "CC[NH2+]CCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", + "cid": 56354, + "name": "Compound_56354", + "mw": 273.76 + }, + { + "smiles": "CCNCCOC(=O)C1=CC=C(C=C1)OCC", + "cid": 56355, + "name": "Compound_56355", + "mw": 237.3 + }, + { + "smiles": "CCO[N+](C)(CCCl)CCCl.[I-]", + "cid": 56356, + "name": "Compound_56356", + "mw": 328.02 + }, + { + "smiles": "CC[N+](C)(CC)CC[NH+]=C(N)N.[I-].[I-]", + "cid": 56358, + "name": "Compound_56358", + "mw": 428.1 + }, + { + "smiles": "C[N+](C)(C)CCCC#N.[I-]", + "cid": 56360, + "name": "Compound_56360", + "mw": 254.12 + }, + { + "smiles": "C[N+](C)(CCC#N)CCO.[Br-]", + "cid": 56362, + "name": "Compound_56362", + "mw": 223.11 + }, + { + "smiles": "CC1(C2(CCC1(C[NH+](C2)C)Cl)C)C.[Cl-]", + "cid": 56364, + "name": "Compound_56364", + "mw": 238.2 + }, + { + "smiles": "CC1(C2(CCC1(CN(C2)C)Cl)C)C", + "cid": 56365, + "name": "Compound_56365", + "mw": 201.74 + }, + { + "smiles": "CCCCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I", + "cid": 56368, + "name": "Compound_56368", + "mw": 630.0 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=C(O3)[N+](=O)[O-])CC(=O)O", + "cid": 56369, + "name": "Compound_56369", + "mw": 271.23 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1C(=O)O", + "cid": 56370, + "name": "Compound_56370", + "mw": 257.2 + }, + { + "smiles": "COC(=O)CC1=CC2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-]", + "cid": 56371, + "name": "Compound_56371", + "mw": 285.26 + }, + { + "smiles": "CCOC(=O)COC1=CC=CC2=C1C=CC3=C2C=C(O3)[N+](=O)[O-]", + "cid": 56372, + "name": "Compound_56372", + "mw": 315.28 + }, + { + "smiles": "COC(=O)CC1=C(OC2=C1C3=CC=CC=C3C=C2)[N+](=O)[O-]", + "cid": 56373, + "name": "Compound_56373", + "mw": 285.26 + }, + { + "smiles": "C1=CC2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1CC(=O)O", + "cid": 56374, + "name": "Compound_56374", + "mw": 271.23 + }, + { + "smiles": "CCN(CC)CC(=O)C1=CNC2=CC=CC=C21", + "cid": 56375, + "name": "Compound_56375", + "mw": 230.31 + }, + { + "smiles": "CCC1=CC(=C(C=C1)Br)NC(=O)CN(CC)CC", + "cid": 56377, + "name": "Compound_56377", + "mw": 313.24 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)I.[Cl-]", + "cid": 56378, + "name": "Compound_56378", + "mw": 413.68 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)I", + "cid": 56379, + "name": "Compound_56379", + "mw": 377.22 + }, + { + "smiles": "C1=CC=C(C(=C1)CN=C(N)NN)Cl", + "cid": 56381, + "name": "Compound_56381", + "mw": 198.66 + }, + { + "smiles": "C1=CC(=CC=C1N(CCCl)CCCl)OCCCC(=O)O", + "cid": 56382, + "name": "Compound_56382", + "mw": 320.22 + }, + { + "smiles": "CCC1C(C2=CC=CC=C2O1)CNCCOC", + "cid": 56383, + "name": "Compound_56383", + "mw": 235.33 + }, + { + "smiles": "CCC[NH+]1CCC2=CC(=C(C=C2C1)OC)OC.[Cl-]", + "cid": 56384, + "name": "Compound_56384", + "mw": 271.79 + }, + { + "smiles": "CCCN1CCC2=CC(=C(C=C2C1)OC)OC", + "cid": 56385, + "name": "Compound_56385", + "mw": 235.33 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]C(C)C.[Cl-]", + "cid": 56386, + "name": "Compound_56386", + "mw": 287.79 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNC(C)C", + "cid": 56387, + "name": "Compound_56387", + "mw": 251.33 + }, + { + "smiles": "CCCC1=CC(=C(C=C1)OCC(=O)N(C)OC)OC", + "cid": 56388, + "name": "Compound_56388", + "mw": 267.32 + }, + { + "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)CN(C)C", + "cid": 56389, + "name": "Compound_56389", + "mw": 283.37 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)CCOCC", + "cid": 56390, + "name": "Compound_56390", + "mw": 283.37 + }, + { + "smiles": "CC(C)[NH+](C)CCOCC(C1=CC=CC=C1)O.[Cl-]", + "cid": 56391, + "name": "Compound_56391", + "mw": 273.8 + }, + { + "smiles": "CC(C)N(C)CCOCC(C1=CC=CC=C1)O", + "cid": 56392, + "name": "Compound_56392", + "mw": 237.34 + }, + { + "smiles": "CC(C(=O)OC)[NH2+]C1C2CCC(C1=O)(C2(C)C)C.[Cl-]", + "cid": 56393, + "name": "Compound_56393", + "mw": 289.8 + }, + { + "smiles": "CC(C(=O)OC)NC1C2CCC(C1=O)(C2(C)C)C", + "cid": 56394, + "name": "Compound_56394", + "mw": 253.34 + }, + { + "smiles": "C[N+](CCCl)(CCCl)OCCCl.[Cl-]", + "cid": 56395, + "name": "Compound_56395", + "mw": 271.01 + }, + { + "smiles": "CC1=NN=C(S1)NC(=O)C=CC(=O)O", + "cid": 56397, + "name": "Compound_56397", + "mw": 213.22 + }, + { + "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 56398, + "name": "Compound_56398", + "mw": 305.98 + }, + { + "smiles": "C1=C(C2=C(C(=C1Cl)Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl)Cl", + "cid": 56399, + "name": "Compound_56399", + "mw": 374.86 + }, + { + "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C=C3Cl)Cl)Cl", + "cid": 56400, + "name": "Compound_56400", + "mw": 374.86 + }, + { + "smiles": "CCCNNC(=O)C(=O)NNCCC", + "cid": 56401, + "name": "Compound_56401", + "mw": 202.26 + }, + { + "smiles": "CC(C(=O)N[NH+](CCCl)CCCl)N.[Br-]", + "cid": 56402, + "name": "Compound_56402", + "mw": 309.03 + }, + { + "smiles": "CC(C(=O)NN(CCCl)CCCl)N", + "cid": 56403, + "name": "Compound_56403", + "mw": 228.12 + }, + { + "smiles": "C#CCN1C(=O)CC2(C1=O)CCCC2", + "cid": 56404, + "name": "Compound_56404", + "mw": 191.23 + }, + { + "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC(=O)CN(C)C", + "cid": 56405, + "name": "Compound_56405", + "mw": 264.32 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NC(C)C(=O)N(C)C", + "cid": 56406, + "name": "Compound_56406", + "mw": 264.32 + }, + { + "smiles": "CCC(=NNC(=O)C1=CN=CC=C1)C2=CC=C(S2)C", + "cid": 56408, + "name": "Compound_56408", + "mw": 273.36 + }, + { + "smiles": "C[N+](C)(C)CCC[NH+]=C(N)N.[I-].[I-]", + "cid": 56409, + "name": "Compound_56409", + "mw": 414.07 + }, + { + "smiles": "CCCNNC(=O)C(=O)NNC(C)C", + "cid": 56411, + "name": "Compound_56411", + "mw": 202.26 + }, + { + "smiles": "CC1(C2CCC1(C[NH+](C2)CO)C)C.[Cl-]", + "cid": 56412, + "name": "Compound_56412", + "mw": 219.76 + }, + { + "smiles": "CC1(C2CCC1(CN(C2)CO)C)C", + "cid": 56413, + "name": "Compound_56413", + "mw": 183.3 + }, + { + "smiles": "CN(C)CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1", + "cid": 56414, + "name": "Compound_56414", + "mw": 263.34 + }, + { + "smiles": "CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)Cl", + "cid": 56415, + "name": "Compound_56415", + "mw": 257.72 + }, + { + "smiles": "CC1=NOC(=C1CCOC)NC(=O)C2=CC=C(C=C2)N", + "cid": 56416, + "name": "Compound_56416", + "mw": 275.31 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=O)N(C)C", + "cid": 56418, + "name": "Compound_56418", + "mw": 291.31 + }, + { + "smiles": "C[N+](C)(C)CCCC[NH+]=C(N)N.[I-].[I-]", + "cid": 56419, + "name": "Compound_56419", + "mw": 428.1 + }, + { + "smiles": "C=CC[NH+]1CCC2(C1)CCCC2.[Cl-]", + "cid": 56421, + "name": "Compound_56421", + "mw": 201.74 + }, + { + "smiles": "C=CCN1CCC2(C1)CCCC2", + "cid": 56422, + "name": "Compound_56422", + "mw": 165.28 + }, + { + "smiles": "CCC(C(=O)N(CC)CC)NC1=CC=CC=C1", + "cid": 56423, + "name": "Compound_56423", + "mw": 234.34 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NCC(=O)N(C)C", + "cid": 56424, + "name": "Compound_56424", + "mw": 250.34 + }, + { + "smiles": "CCOC(=O)N(CC(C)N(C)C)C1=CC=CC=C1", + "cid": 56425, + "name": "Compound_56425", + "mw": 250.34 + }, + { + "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+](C)C.[Cl-]", + "cid": 56426, + "name": "Compound_56426", + "mw": 253.77 + }, + { + "smiles": "CC1CC(C(=O)C2=CC=CC=C12)CN(C)C", + "cid": 56427, + "name": "Compound_56427", + "mw": 217.31 + }, + { + "smiles": "CN(C(=O)COC1=C(C=C(C=C1)CC=C)OC)OC", + "cid": 56428, + "name": "Compound_56428", + "mw": 265.31 + }, + { + "smiles": "C[NH+](C)CCCC#N.[Cl-]", + "cid": 56429, + "name": "Compound_56429", + "mw": 148.64 + }, + { + "smiles": "CN(C)CCCC#N", + "cid": 56430, + "name": "Compound_56430", + "mw": 112.18 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)CC[NH+](C)CC(=O)O.[Cl-]", + "cid": 56431, + "name": "Compound_56431", + "mw": 301.77 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)CCN(C)CC(=O)O", + "cid": 56432, + "name": "Compound_56432", + "mw": 265.31 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)CCNCC(=O)NCC(=O)O", + "cid": 56433, + "name": "Compound_56433", + "mw": 264.28 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)CCNCC(=O)NCC(=O)O)Cl", + "cid": 56434, + "name": "Compound_56434", + "mw": 298.73 + }, + { + "smiles": "CN(CCC(=O)C1=CC=C(C=C1)Cl)CC(=O)O", + "cid": 56435, + "name": "Compound_56435", + "mw": 255.7 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)CCN3CCN(CC3)C4=CC=CC=C4OC)OC1=O", + "cid": 56436, + "name": "Compound_56436", + "mw": 367.45 + }, + { + "smiles": "C1CN(C(=O)N1C2=NC=C(S2)[N+](=O)[O-])C(=O)C(Cl)Cl", + "cid": 56437, + "name": "Compound_56437", + "mw": 325.13 + }, + { + "smiles": "CNC(=O)C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", + "cid": 56438, + "name": "Compound_56438", + "mw": 308.29 + }, + { + "smiles": "CCCCNC(=O)C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O", + "cid": 56439, + "name": "Compound_56439", + "mw": 350.37 + }, + { + "smiles": "C1CCC(CC1)NC(=O)C(=O)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", + "cid": 56440, + "name": "Compound_56440", + "mw": 376.41 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)C(=O)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O", + "cid": 56441, + "name": "Compound_56441", + "mw": 384.39 + }, + { + "smiles": "CNC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", + "cid": 56442, + "name": "Compound_56442", + "mw": 308.29 + }, + { + "smiles": "CC(C)NC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", + "cid": 56443, + "name": "Compound_56443", + "mw": 336.35 + }, + { + "smiles": "C1=CC=C(C=C1)CNC(=O)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O", + "cid": 56444, + "name": "Compound_56444", + "mw": 384.39 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C(=O)NCCO", + "cid": 56445, + "name": "Compound_56445", + "mw": 338.32 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", + "cid": 56446, + "name": "Compound_56446", + "mw": 412.5 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", + "cid": 56447, + "name": "Compound_56447", + "mw": 426.52 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", + "cid": 56448, + "name": "Compound_56448", + "mw": 442.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=CC=C4C5=NC6=CC=CC=C6N5", + "cid": 56449, + "name": "Compound_56449", + "mw": 446.94 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", + "cid": 56450, + "name": "Compound_56450", + "mw": 412.5 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", + "cid": 56451, + "name": "Compound_56451", + "mw": 426.52 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", + "cid": 56452, + "name": "Compound_56452", + "mw": 442.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=CC(=C4)C5=NC6=CC=CC=C6N5", + "cid": 56453, + "name": "Compound_56453", + "mw": 446.94 + }, + { + "smiles": "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", + "cid": 56454, + "name": "Compound_56454", + "mw": 412.5 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", + "cid": 56455, + "name": "Compound_56455", + "mw": 426.52 + }, + { + "smiles": "COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", + "cid": 56456, + "name": "Compound_56456", + "mw": 442.52 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)C=NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5", + "cid": 56457, + "name": "Compound_56457", + "mw": 446.94 + }, + { + "smiles": "CC1=CC=C(O1)C=NNC(=O)C2=CC=NC=C2", + "cid": 56458, + "name": "Compound_56458", + "mw": 229.24 + }, + { + "smiles": "C=CCN1C(C(=O)N(C1=O)CC=C)C2=CC=CC=C2", + "cid": 56459, + "name": "Compound_56459", + "mw": 256.3 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)CC[NH2+]C3CC3)OC1=O.[Br-]", + "cid": 56460, + "name": "Compound_56460", + "mw": 313.19 + }, + { + "smiles": "CN1C2=C(C=C(C=C2)CCNC3CC3)OC1=O", + "cid": 56461, + "name": "Compound_56461", + "mw": 232.28 + }, + { + "smiles": "C1CN(CCN1CCC2=CC3=C(C=C2)NC(=O)O3)C4=NC=CC=N4", + "cid": 56462, + "name": "Compound_56462", + "mw": 325.37 + }, + { + "smiles": "CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC", + "cid": 56463, + "name": "Compound_56463", + "mw": 378.47 + }, + { + "smiles": "CC(CC(C=C)C1C2=CC=CC=C2C(=O)NC1=O)O", + "cid": 56464, + "name": "Compound_56464", + "mw": 259.31 + }, + { + "smiles": "CC(=O)N(CC(=O)N(C)C)C1=CC=C(C=C1)OCC=C", + "cid": 56465, + "name": "Compound_56465", + "mw": 276.34 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", + "cid": 56466, + "name": "Compound_56466", + "mw": 292.34 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)C(C)C", + "cid": 56467, + "name": "Compound_56467", + "mw": 273.34 + }, + { + "smiles": "CCCNNC(=O)C1=NOC(=C1)C", + "cid": 56471, + "name": "Compound_56471", + "mw": 183.21 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)C(=O)OC)[N+](=O)[O-])O", + "cid": 56472, + "name": "Compound_56472", + "mw": 339.35 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56473, + "name": "Compound_56473", + "mw": 278.35 + }, + { + "smiles": "CCCOC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", + "cid": 56474, + "name": "Compound_56474", + "mw": 278.35 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56475, + "name": "Compound_56475", + "mw": 278.35 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCCOC", + "cid": 56476, + "name": "Compound_56476", + "mw": 247.34 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC=CC(=C1C)C.[Cl-]", + "cid": 56477, + "name": "Compound_56477", + "mw": 285.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC(=C1C)C", + "cid": 56478, + "name": "Compound_56478", + "mw": 249.35 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=CC(=C1)C)C.[Cl-]", + "cid": 56479, + "name": "Compound_56479", + "mw": 285.81 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=CC(=C1)C)C", + "cid": 56480, + "name": "Compound_56480", + "mw": 249.35 + }, + { + "smiles": "CCCC[NH2+]CCOC(=O)C1=CC=C(C=C1)OCC.[Cl-]", + "cid": 56481, + "name": "Compound_56481", + "mw": 301.81 + }, + { + "smiles": "CCCCNCCOC(=O)C1=CC=C(C=C1)OCC", + "cid": 56482, + "name": "Compound_56482", + "mw": 265.35 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]CC(C)C.[Cl-]", + "cid": 56483, + "name": "Compound_56483", + "mw": 301.81 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNCC(C)C", + "cid": 56484, + "name": "Compound_56484", + "mw": 265.35 + }, + { + "smiles": "C1CN(CCN1CCOC2=CC=CC=C2)CNC(=O)C3COC4=CC=CC=C4O3.Cl.Cl", + "cid": 56485, + "name": "Compound_56485", + "mw": 470.4 + }, + { + "smiles": "C1CN(CCN1CCOC2=CC=CC=C2)CNC(=O)C3COC4=CC=CC=C4O3", + "cid": 56486, + "name": "Compound_56486", + "mw": 397.48 + }, + { + "smiles": "CCC1(CCC(=O)NC1=O)C2=CC=NC=C2", + "cid": 56487, + "name": "Compound_56487", + "mw": 218.26 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCC", + "cid": 56488, + "name": "Compound_56488", + "mw": 203.28 + }, + { + "smiles": "CCOC(=O)C(C(C)CN1CCCCC1)C(=O)OCC", + "cid": 56489, + "name": "Compound_56489", + "mw": 285.38 + }, + { + "smiles": "CCOCCC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", + "cid": 56490, + "name": "Compound_56490", + "mw": 297.4 + }, + { + "smiles": "COC1=C(C2=C(C=C1)C3=C(C=C2)OC(=C3)[N+](=O)[O-])Br", + "cid": 56491, + "name": "Compound_56491", + "mw": 322.11 + }, + { + "smiles": "COC1=C(C2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1)OC", + "cid": 56492, + "name": "Compound_56492", + "mw": 273.24 + }, + { + "smiles": "COC1=C(C2=C(C=CC3=C2C=C(O3)[N+](=O)[O-])C=C1)Br", + "cid": 56493, + "name": "Compound_56493", + "mw": 322.11 + }, + { + "smiles": "C1=C(C(=CC(=C1O)O)[18F])C[C@@H](C(=O)O)N", + "cid": 56494, + "name": "Compound_56494", + "mw": 214.18 + }, + { + "smiles": "C[N+](C)(C)CCOCCC[NH+]=C(N)N.[I-].[I-]", + "cid": 56495, + "name": "Compound_56495", + "mw": 458.13 + }, + { + "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OC2CCCN(C2)C)O", + "cid": 56497, + "name": "Compound_56497", + "mw": 287.36 + }, + { + "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OCC2CC[NH+](CC2)C)O.[Cl-]", + "cid": 56498, + "name": "Compound_56498", + "mw": 337.85 + }, + { + "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OCC2CCN(CC2)C)O", + "cid": 56499, + "name": "Compound_56499", + "mw": 301.39 + }, + { + "smiles": "CC#CC(C1=CC=CC=C1)(C(=O)OC2CC3CCC(C2)N3C)O", + "cid": 56500, + "name": "Compound_56500", + "mw": 313.4 + }, + { + "smiles": "CCC#CC(C1=CC=CC=C1)(C(=O)OC2C(N3CCC2CC3)C)O", + "cid": 56501, + "name": "Compound_56501", + "mw": 327.42 + }, + { + "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", + "cid": 56502, + "name": "Compound_56502", + "mw": 289.37 + }, + { + "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O", + "cid": 56503, + "name": "Compound_56503", + "mw": 301.39 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(CC#C)(C2=CC=CC=C2)O", + "cid": 56505, + "name": "Compound_56505", + "mw": 287.36 + }, + { + "smiles": "CCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", + "cid": 56506, + "name": "Compound_56506", + "mw": 301.39 + }, + { + "smiles": "CCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", + "cid": 56507, + "name": "Compound_56507", + "mw": 315.41 + }, + { + "smiles": "CCCCC#CC(C1=CC=CC=C1)(C(=O)ON2CCC(CC2)C)O", + "cid": 56508, + "name": "Compound_56508", + "mw": 329.44 + }, + { + "smiles": "CCCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O", + "cid": 56509, + "name": "Compound_56509", + "mw": 343.47 + }, + { + "smiles": "CCCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O", + "cid": 56510, + "name": "Compound_56510", + "mw": 355.48 + }, + { + "smiles": "CC#CC(C1CC1)(C(=O)OC2CN3CCC2CC3)O", + "cid": 56511, + "name": "Compound_56511", + "mw": 263.34 + }, + { + "smiles": "C1CN2CCC1C(C2)OC(=O)C(C#CC3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 56512, + "name": "Compound_56512", + "mw": 361.44 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 56513, + "name": "Compound_56513", + "mw": 349.43 + }, + { + "smiles": "CN1CCC(CC1)OC(=O)C(C#C)(C2=CC=CC=C2)O", + "cid": 56514, + "name": "Compound_56514", + "mw": 273.33 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CCO)C2=CC=C(C=C2)Br", + "cid": 56515, + "name": "Compound_56515", + "mw": 313.15 + }, + { + "smiles": "CC(C)COC1C(NC(=O)N1)OCC(C)C", + "cid": 56516, + "name": "Compound_56516", + "mw": 230.31 + }, + { + "smiles": "C1CC[NH+](CC1)CC2CCC3=C(C2=O)C=C(C=C3)Cl.[Cl-]", + "cid": 56517, + "name": "Compound_56517", + "mw": 314.26 + }, + { + "smiles": "C1CCN(CC1)CC2CCC3=C(C2=O)C=C(C=C3)Cl", + "cid": 56518, + "name": "Compound_56518", + "mw": 277.79 + }, + { + "smiles": "CCC1=CC=CC=C1N=NC2=CC=C(C=C2)N(C)C", + "cid": 56520, + "name": "Compound_56520", + "mw": 253.35 + }, + { + "smiles": "CNC(=O)C=CC1=CC(=CC=C1)C(F)(F)F", + "cid": 56523, + "name": "Compound_56523", + "mw": 229.2 + }, + { + "smiles": "CCNC(=O)C=CC1=CC(=CC=C1)C(F)(F)F", + "cid": 56524, + "name": "Compound_56524", + "mw": 243.23 + }, + { + "smiles": "CN(C)C(=O)C=CC1=CC(=CC=C1)C(F)(F)F", + "cid": 56527, + "name": "Compound_56527", + "mw": 243.23 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)Br.[Cl-]", + "cid": 56529, + "name": "Compound_56529", + "mw": 338.63 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)Br", + "cid": 56530, + "name": "Compound_56530", + "mw": 302.17 + }, + { + "smiles": "CC(C)NNC(=O)C(=O)NN", + "cid": 56531, + "name": "Compound_56531", + "mw": 160.18 + }, + { + "smiles": "CC1=C(C(=CC=C1)C(=O)N)OCC(=C)C", + "cid": 56533, + "name": "Compound_56533", + "mw": 205.26 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH2+]C.[Cl-]", + "cid": 56534, + "name": "Compound_56534", + "mw": 259.73 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCCNC", + "cid": 56535, + "name": "Compound_56535", + "mw": 223.27 + }, + { + "smiles": "CCN(CC)C(=O)CN(C)C1=CC=CC=C1", + "cid": 56537, + "name": "Compound_56537", + "mw": 220.32 + }, + { + "smiles": "CCOC(=O)N(CCN(C)C)C1=CC=CC=C1", + "cid": 56538, + "name": "Compound_56538", + "mw": 236.32 + }, + { + "smiles": "CC1(C(=O)NC(=O)N1)CCC2=CC=C(C=C2)N(CCCl)CCCl", + "cid": 56539, + "name": "Compound_56539", + "mw": 358.27 + }, + { + "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", + "cid": 56540, + "name": "Compound_56540", + "mw": 301.39 + }, + { + "smiles": "CN1CCC(=CC1)COC(=O)C(C2=CCCC2)(C3=CC=CC=C3)O", + "cid": 56541, + "name": "Compound_56541", + "mw": 327.42 + }, + { + "smiles": "CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", + "cid": 56542, + "name": "Compound_56542", + "mw": 325.41 + }, + { + "smiles": "CN1CCC(=CC1)CCOC(=O)C(C2CC2)(C3=CC=CC=C3)O", + "cid": 56543, + "name": "Compound_56543", + "mw": 315.41 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCCC2=CCN(CC2)C)O", + "cid": 56544, + "name": "Compound_56544", + "mw": 317.43 + }, + { + "smiles": "CC1=C(CN(CC1)C)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O", + "cid": 56545, + "name": "Compound_56545", + "mw": 343.47 + }, + { + "smiles": "CCOC(=O)C1=C(CC[NH+](C1)C)C.[Cl-]", + "cid": 56546, + "name": "Compound_56546", + "mw": 219.71 + }, + { + "smiles": "CCOC(=O)C1=C(CCN(C1)C)C", + "cid": 56547, + "name": "Compound_56547", + "mw": 183.25 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCC3CCC2N3C)O", + "cid": 56548, + "name": "Compound_56548", + "mw": 329.44 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=C[NH+]3CCC2CC3)O.[Cl-]", + "cid": 56549, + "name": "Compound_56549", + "mw": 351.87 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CN3CCC2CC3)O", + "cid": 56550, + "name": "Compound_56550", + "mw": 315.41 + }, + { + "smiles": "C1CN2CCC1C(=C2)COC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 56551, + "name": "Compound_56551", + "mw": 349.43 + }, + { + "smiles": "C1CC=C(C1)C(C2=CC=CC=C2)(C(=O)OCC3=CN4CCC3CC4)O", + "cid": 56552, + "name": "Compound_56552", + "mw": 339.44 + }, + { + "smiles": "CC(=C)C(C1=CC=CC=C1)(C(=O)OCC2=CN3CCC2CC3)O", + "cid": 56553, + "name": "Compound_56553", + "mw": 313.4 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CC[NH+](CC2)C)O.[Cl-]", + "cid": 56555, + "name": "Compound_56555", + "mw": 339.86 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O", + "cid": 56556, + "name": "Compound_56556", + "mw": 303.4 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O", + "cid": 56557, + "name": "Compound_56557", + "mw": 425.05 + }, + { + "smiles": "CCCCOC1=CC=CC=C1N(CC(=O)N(C)C)C(=O)C", + "cid": 56558, + "name": "Compound_56558", + "mw": 292.38 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56559, + "name": "Compound_56559", + "mw": 292.38 + }, + { + "smiles": "CCCCNC(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC", + "cid": 56560, + "name": "Compound_56560", + "mw": 292.38 + }, + { + "smiles": "CCN(CC)C(=O)CCN(C1=CC=CC=C1)C(=O)OCC", + "cid": 56561, + "name": "Compound_56561", + "mw": 292.38 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN2CCOCC2", + "cid": 56562, + "name": "Compound_56562", + "mw": 292.38 + }, + { + "smiles": "CCC1=CC(=C(C=C1)Br)NC(=O)CCCN(CC)CC", + "cid": 56563, + "name": "Compound_56563", + "mw": 341.29 + }, + { + "smiles": "C1CCCN(CC1)CCOCC(C2=CC=CC=C2)O", + "cid": 56564, + "name": "Compound_56564", + "mw": 263.38 + }, + { + "smiles": "CCCC1=CC(=C(C=C1)OCC(=O)N(CC)OCC)OC", + "cid": 56565, + "name": "Compound_56565", + "mw": 295.38 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C", + "cid": 56566, + "name": "Compound_56566", + "mw": 261.37 + }, + { + "smiles": "CCN(C(=O)COC1=C(C=C(C=C1)CC=C)OC)OCC", + "cid": 56567, + "name": "Compound_56567", + "mw": 293.36 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C(NC1=O)(C)C2=CC=CC=C2", + "cid": 56568, + "name": "Compound_56568", + "mw": 289.38 + }, + { + "smiles": "CCN(CC)C1C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)OCC", + "cid": 56571, + "name": "Compound_56571", + "mw": 319.36 + }, + { + "smiles": "CC(C)CCCC(CC1=CC=CC=C1)CC(=O)O", + "cid": 56572, + "name": "Compound_56572", + "mw": 248.37 + }, + { + "smiles": "CC(CCCC(C)(C)C1=CC=CC=C1)CC(=O)O", + "cid": 56573, + "name": "Compound_56573", + "mw": 248.37 + }, + { + "smiles": "CC(=O)N(CC(=O)N(C)C)C1C2CCC(C1=O)(C2(C)C)C", + "cid": 56574, + "name": "Compound_56574", + "mw": 294.4 + }, + { + "smiles": "CC[N+](C)(C)CCCC#N.[I-]", + "cid": 56576, + "name": "Compound_56576", + "mw": 268.14 + }, + { + "smiles": "COC1=CC=C(C=C1)C2C3=C(CC[NH2+]2)C=C(C=C3)O.[Cl-]", + "cid": 56578, + "name": "Compound_56578", + "mw": 291.78 + }, + { + "smiles": "COC1=CC=C(C=C1)C2C3=C(CCN2)C=C(C=C3)O", + "cid": 56579, + "name": "Compound_56579", + "mw": 255.32 + }, + { + "smiles": "CC1C2=C(C=C(C=C2)O)C(C[NH+]1CC3=CC=CC=C3)O.[Cl-]", + "cid": 56580, + "name": "Compound_56580", + "mw": 305.8 + }, + { + "smiles": "CC1C2=C(C=C(C=C2)O)C(CN1CC3=CC=CC=C3)O", + "cid": 56581, + "name": "Compound_56581", + "mw": 269.34 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=CC=C4O)O.[Cl-]", + "cid": 56582, + "name": "Compound_56582", + "mw": 383.88 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=CC=C4O)O", + "cid": 56583, + "name": "Compound_56583", + "mw": 347.41 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=C(C=C4)O)O.[Cl-]", + "cid": 56584, + "name": "Compound_56584", + "mw": 383.88 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=C(C=C4)O)O", + "cid": 56585, + "name": "Compound_56585", + "mw": 347.41 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=NC=C4)O", + "cid": 56586, + "name": "Compound_56586", + "mw": 332.4 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1)C3=CC=CC=C3O)O", + "cid": 56587, + "name": "Compound_56587", + "mw": 257.29 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH2+]1)C3=CC=C(C=C3)O)O.C(CCC(=O)[O-])CC(=O)O", + "cid": 56588, + "name": "Compound_56588", + "mw": 403.43 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1)C3=CC=C(C=C3)O)O", + "cid": 56589, + "name": "Compound_56589", + "mw": 257.29 + }, + { + "smiles": "C[NH+]1CC(C2=C(C1C3=CC=CC=C3O)C=CC(=C2)O)O.[Cl-]", + "cid": 56590, + "name": "Compound_56590", + "mw": 307.78 + }, + { + "smiles": "CN1CC(C2=C(C1C3=CC=CC=C3O)C=CC(=C2)O)O", + "cid": 56591, + "name": "Compound_56591", + "mw": 271.32 + }, + { + "smiles": "C[NH+]1CC(C2=C(C1C3=CC=C(C=C3)OC)C=CC(=C2)O)O.[Cl-]", + "cid": 56592, + "name": "Compound_56592", + "mw": 321.8 + }, + { + "smiles": "CN1CC(C2=C(C1C3=CC=C(C=C3)OC)C=CC(=C2)O)O", + "cid": 56593, + "name": "Compound_56593", + "mw": 285.34 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C([NH+]1CC3=CC=CC=C3)C4=CC=CC=C4O)Cl.[Cl-]", + "cid": 56594, + "name": "Compound_56594", + "mw": 402.32 + }, + { + "smiles": "C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=CC=C4O)Cl", + "cid": 56595, + "name": "Compound_56595", + "mw": 365.86 + }, + { + "smiles": "C1C[NH2+]C(C2=C1C=C(C=C2)O)C3=CC=CC=C3O.[Cl-]", + "cid": 56596, + "name": "Compound_56596", + "mw": 277.75 + }, + { + "smiles": "C1CNC(C2=C1C=C(C=C2)O)C3=CC=CC=C3O", + "cid": 56597, + "name": "Compound_56597", + "mw": 241.29 + }, + { + "smiles": "C[N+](C)(C)CCOCCC#N.[I-]", + "cid": 56600, + "name": "Compound_56600", + "mw": 284.14 + }, + { + "smiles": "COC1=C(C(=C(C=C1)C(CN)O)C(=O)O)OC", + "cid": 56603, + "name": "Compound_56603", + "mw": 241.24 + }, + { + "smiles": "C[N+](C)(CCCC#N)CCBr.[Br-]", + "cid": 56604, + "name": "Compound_56604", + "mw": 300.04 + }, + { + "smiles": "CC(=O)OCC[N+](C)(C)CCC#N.[Br-]", + "cid": 56606, + "name": "Compound_56606", + "mw": 265.15 + }, + { + "smiles": "CC[N+](C)(CC)CCC[NH+]=C(N)N.[I-].[I-]", + "cid": 56608, + "name": "Compound_56608", + "mw": 442.13 + }, + { + "smiles": "CCC1(C2CCC(C2)C1[NH2+]C)CC.[Cl-]", + "cid": 56610, + "name": "Compound_56610", + "mw": 217.78 + }, + { + "smiles": "CCC1(C2CCC(C2)C1NC)CC", + "cid": 56611, + "name": "Compound_56611", + "mw": 181.32 + }, + { + "smiles": "C1=CC(=CC(=C1)N(CCCl)CCCl)C2C(=O)NC(=O)N2", + "cid": 56612, + "name": "Compound_56612", + "mw": 316.19 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)C2=CC(=CC=C2)Cl", + "cid": 56613, + "name": "Compound_56613", + "mw": 278.69 + }, + { + "smiles": "CC(COCC(C1=CC=CC=C1)O)N(C)C", + "cid": 56614, + "name": "Compound_56614", + "mw": 223.32 + }, + { + "smiles": "CC1=CC=C(N1NC(=O)C2=CC=NC=C2)C3=CC=CC=C3", + "cid": 56615, + "name": "Compound_56615", + "mw": 277.33 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)CCOC", + "cid": 56616, + "name": "Compound_56616", + "mw": 269.34 + }, + { + "smiles": "CN1CC2CC3=CC=CC=C3SC4=CC=CC(=C24)C1", + "cid": 56618, + "name": "Compound_56618", + "mw": 267.4 + }, + { + "smiles": "C1C2CNCC3=C2C(=CC=C3)SC4=CC=CC=C41", + "cid": 56620, + "name": "Compound_56620", + "mw": 253.37 + }, + { + "smiles": "CCSC1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", + "cid": 56621, + "name": "Compound_56621", + "mw": 291.41 + }, + { + "smiles": "CCCSC1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", + "cid": 56622, + "name": "Compound_56622", + "mw": 305.43 + }, + { + "smiles": "CN(C1=NC2=CC=CC=C2N1)C3=NN=C(S3)S(=O)(=O)C", + "cid": 56623, + "name": "Compound_56623", + "mw": 309.38 + }, + { + "smiles": "CCCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", + "cid": 56624, + "name": "Compound_56624", + "mw": 337.43 + }, + { + "smiles": "CCCCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", + "cid": 56625, + "name": "Compound_56625", + "mw": 351.46 + }, + { + "smiles": "CCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2", + "cid": 56626, + "name": "Compound_56626", + "mw": 323.4 + }, + { + "smiles": "CC[NH+](CC)CC(CN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl)O.OS(=O)(=O)[O-]", + "cid": 56627, + "name": "Compound_56627", + "mw": 510.36 + }, + { + "smiles": "CCN(CC)CC(CN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl)O", + "cid": 56628, + "name": "Compound_56628", + "mw": 412.28 + }, + { + "smiles": "C=CCCCOC1C(NC(=O)N1)OCCCC=C", + "cid": 56629, + "name": "Compound_56629", + "mw": 254.33 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN(C)C", + "cid": 56630, + "name": "Compound_56630", + "mw": 250.34 + }, + { + "smiles": "CCC1=C(C2=CC=CC=C2O1)CNCCOC", + "cid": 56631, + "name": "Compound_56631", + "mw": 233.31 + }, + { + "smiles": "CC(C)OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O", + "cid": 56632, + "name": "Compound_56632", + "mw": 256.3 + }, + { + "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56633, + "name": "Compound_56633", + "mw": 454.4 + }, + { + "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)N(C)C", + "cid": 56634, + "name": "Compound_56634", + "mw": 225.29 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC1=C(C(=NO1)C)C.C1C(CC(C(C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56635, + "name": "Compound_56635", + "mw": 460.44 + }, + { + "smiles": "CCN(CC)CC(=O)NC1=C(C(=NO1)C)C", + "cid": 56636, + "name": "Compound_56636", + "mw": 225.29 + }, + { + "smiles": "C1C(CC(C(C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56637, + "name": "Compound_56637", + "mw": 235.15 + }, + { + "smiles": "C[NH+](C)CCOC(=O)COC1=CC=C(C=C1)I.[Cl-]", + "cid": 56638, + "name": "Compound_56638", + "mw": 385.63 + }, + { + "smiles": "CN(C)CCOC(=O)COC1=CC=C(C=C1)I", + "cid": 56639, + "name": "Compound_56639", + "mw": 349.17 + }, + { + "smiles": "CC1(CCC2=CC=CC=C2C1=O)CN3CCCCC3", + "cid": 56640, + "name": "Compound_56640", + "mw": 257.38 + }, + { + "smiles": "CC1CC2=CC=CC=C2C(=O)C1C[NH+]3CCCCC3.[Cl-]", + "cid": 56641, + "name": "Compound_56641", + "mw": 293.84 + }, + { + "smiles": "CC1CC2=CC=CC=C2C(=O)C1CN3CCCCC3", + "cid": 56642, + "name": "Compound_56642", + "mw": 257.38 + }, + { + "smiles": "CC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", + "cid": 56643, + "name": "Compound_56643", + "mw": 293.84 + }, + { + "smiles": "CC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", + "cid": 56644, + "name": "Compound_56644", + "mw": 257.38 + }, + { + "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", + "cid": 56645, + "name": "Compound_56645", + "mw": 325.45 + }, + { + "smiles": "CC1C(=NOC(=O)NC)SC(S1)(C)C", + "cid": 56646, + "name": "Compound_56646", + "mw": 234.35 + }, + { + "smiles": "CCCC(=O)N(C)C(=O)ON=C1CSCCS1", + "cid": 56647, + "name": "Compound_56647", + "mw": 276.38 + }, + { + "smiles": "CCC[N+](C)(C)CCCC#N.[I-]", + "cid": 56648, + "name": "Compound_56648", + "mw": 282.17 + }, + { + "smiles": "C[N+]1(CC1)CC#CCN2CCCC2=O.[Cl-]", + "cid": 56650, + "name": "Compound_56650", + "mw": 228.72 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)COC1=CC=C(C=C1)Br.[Cl-]", + "cid": 56652, + "name": "Compound_56652", + "mw": 366.68 + }, + { + "smiles": "CCN(CC)CCOC(=O)COC1=CC=C(C=C1)Br", + "cid": 56653, + "name": "Compound_56653", + "mw": 330.22 + }, + { + "smiles": "C[NH+]1CC(C2=CC(=C(C(=C2C1)OC)OC)OC)O.[Cl-]", + "cid": 56654, + "name": "Compound_56654", + "mw": 289.76 + }, + { + "smiles": "CN1CC(C2=CC(=C(C(=C2C1)OC)OC)OC)O", + "cid": 56655, + "name": "Compound_56655", + "mw": 253.3 + }, + { + "smiles": "CN1C(=O)C(NC1=O)C2=CC(=CC=C2)N(CCCl)CCCl", + "cid": 56656, + "name": "Compound_56656", + "mw": 330.22 + }, + { + "smiles": "CC1(C(=O)NC(=O)N1)C2=CC(=CC=C2)N(CCCl)CCCl", + "cid": 56657, + "name": "Compound_56657", + "mw": 330.22 + }, + { + "smiles": "CN1CCC(CC1)N2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4", + "cid": 56658, + "name": "Compound_56658", + "mw": 333.44 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=CC=C(S2)C(=NOC)C", + "cid": 56659, + "name": "Compound_56659", + "mw": 245.35 + }, + { + "smiles": "C1=CC(=CC=C1C=NC2=CC=C(C=C2)C3=CN=CN3)N(CCCl)CCCl", + "cid": 56683, + "name": "Compound_56683", + "mw": 387.31 + }, + { + "smiles": "C1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)N(CCCl)CCCl", + "cid": 56685, + "name": "Compound_56685", + "mw": 477.44 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=CC=C3)[NH3+].[Cl-]", + "cid": 56686, + "name": "Compound_56686", + "mw": 305.8 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=CC=C3)N", + "cid": 56687, + "name": "Compound_56687", + "mw": 269.34 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)Cl)[NH3+].[Cl-]", + "cid": 56688, + "name": "Compound_56688", + "mw": 340.25 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)Cl)N", + "cid": 56689, + "name": "Compound_56689", + "mw": 303.79 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)F)[NH3+].[Cl-]", + "cid": 56690, + "name": "Compound_56690", + "mw": 323.79 + }, + { + "smiles": "C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)F)N", + "cid": 56691, + "name": "Compound_56691", + "mw": 287.33 + }, + { + "smiles": "COC1=CC=C(C=C1)C(CCC2=CC3=C(C=C2)OCCO3)[NH3+].[Cl-]", + "cid": 56692, + "name": "Compound_56692", + "mw": 335.83 + }, + { + "smiles": "COC1=CC=C(C=C1)C(CCC2=CC3=C(C=C2)OCCO3)N", + "cid": 56693, + "name": "Compound_56693", + "mw": 299.37 + }, + { + "smiles": "CC1=NOC(=C1CCOC)NC(=O)C(C(C)C)N(C)C", + "cid": 56694, + "name": "Compound_56694", + "mw": 283.37 + }, + { + "smiles": "CCCCOCCC1=C(ON=C1C)NC(=O)C2=CC=C(C=C2)N", + "cid": 56695, + "name": "Compound_56695", + "mw": 317.39 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C(=CC(=C1C)C)C)C.[Cl-]", + "cid": 56697, + "name": "Compound_56697", + "mw": 313.87 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C(=CC(=C1C)C)C)C", + "cid": 56698, + "name": "Compound_56698", + "mw": 277.41 + }, + { + "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", + "cid": 56699, + "name": "Compound_56699", + "mw": 679.36 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC(=CC=C2)N(C)C", + "cid": 56700, + "name": "Compound_56700", + "mw": 274.32 + }, + { + "smiles": "CCCCNNC(=O)C(=O)NNCCCC", + "cid": 56701, + "name": "Compound_56701", + "mw": 230.31 + }, + { + "smiles": "CCC(C)NNC(=O)C(=O)NNC(C)CC", + "cid": 56702, + "name": "Compound_56702", + "mw": 230.31 + }, + { + "smiles": "CC(C)CNNC(=O)C(=O)NNCC(C)C", + "cid": 56703, + "name": "Compound_56703", + "mw": 230.31 + }, + { + "smiles": "CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl", + "cid": 56704, + "name": "Compound_56704", + "mw": 384.9 + }, + { + "smiles": "CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)C2=CC=CC=C2C(=O)O)C", + "cid": 56705, + "name": "Compound_56705", + "mw": 359.43 + }, + { + "smiles": "CC1(C=C(C(N1)(C)C)C(=O)NCCCNC(=O)C2=CC=CC=C2C(=O)O)C", + "cid": 56706, + "name": "Compound_56706", + "mw": 373.45 + }, + { + "smiles": "CCOC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2", + "cid": 56707, + "name": "Compound_56707", + "mw": 290.41 + }, + { + "smiles": "CC(C)CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56708, + "name": "Compound_56708", + "mw": 306.41 + }, + { + "smiles": "CCOCCOC1=CC=CC=C1C(=O)NCCN2CCCC2", + "cid": 56709, + "name": "Compound_56709", + "mw": 306.41 + }, + { + "smiles": "CCN(CC)C(=O)CN(C1=C(C=CC=C1C)C)C(=O)OCC", + "cid": 56710, + "name": "Compound_56710", + "mw": 306.41 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC(C#N)C#N", + "cid": 56711, + "name": "Compound_56711", + "mw": 274.29 + }, + { + "smiles": "CC1CC(C(=O)C2=C1C=CC(=C2)C)C[NH+]3CCCCC3.[Cl-]", + "cid": 56712, + "name": "Compound_56712", + "mw": 307.87 + }, + { + "smiles": "CC1CC(C(=O)C2=C1C=CC(=C2)C)CN3CCCCC3", + "cid": 56713, + "name": "Compound_56713", + "mw": 271.4 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCC(C2=O)C[NH+]3CCCCC3)OC.[Cl-]", + "cid": 56714, + "name": "Compound_56714", + "mw": 339.86 + }, + { + "smiles": "COC1=C(C=C2C(=C1)CCC(C2=O)CN3CCCCC3)OC", + "cid": 56715, + "name": "Compound_56715", + "mw": 303.4 + }, + { + "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl", + "cid": 56716, + "name": "Compound_56716", + "mw": 377.85 + }, + { + "smiles": "CCN(CC)CCNC(=O)COC1=CC=CC2=CC=CC=C21", + "cid": 56717, + "name": "Compound_56717", + "mw": 300.4 + }, + { + "smiles": "CC(C)N1C2=CC=CC=C2C(=C1C=C[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F", + "cid": 56719, + "name": "Compound_56719", + "mw": 411.47 + }, + { + "smiles": "COC1=CC=C(C2=CC=CC=C21)CC3=NCCN3", + "cid": 56720, + "name": "Compound_56720", + "mw": 240.31 + }, + { + "smiles": "CCC1(C(=O)N(C(=O)N1)CCN(CC)CC)C2=CC=CC=C2", + "cid": 56721, + "name": "Compound_56721", + "mw": 303.41 + }, + { + "smiles": "CC1=C(ON=C1C)NC(=O)C(C(C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56722, + "name": "Compound_56722", + "mw": 468.42 + }, + { + "smiles": "CC1=C(ON=C1C)NC(=O)C(C(C)C)N(C)C", + "cid": 56723, + "name": "Compound_56723", + "mw": 239.32 + }, + { + "smiles": "C1CCCC(CCC1)NNC(=O)C2=CC=NC=C2.Cl.Cl", + "cid": 56724, + "name": "Compound_56724", + "mw": 320.26 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)[NH2+]O.[Cl-]", + "cid": 56727, + "name": "Compound_56727", + "mw": 226.71 + }, + { + "smiles": "CC(CC1=CNC2=CC=CC=C21)NO", + "cid": 56728, + "name": "Compound_56728", + "mw": 190.25 + }, + { + "smiles": "CC[N+](C)(CC)CCCC[NH+]=C(N)N.[I-].[I-]", + "cid": 56729, + "name": "Compound_56729", + "mw": 456.15 + }, + { + "smiles": "C[NH+](C)CCOC(=O)C1=CC(=C(C=C1)Cl)N.[Cl-]", + "cid": 56731, + "name": "Compound_56731", + "mw": 279.17 + }, + { + "smiles": "CN(C)CCOC(=O)C1=CC(=C(C=C1)Cl)N", + "cid": 56732, + "name": "Compound_56732", + "mw": 242.71 + }, + { + "smiles": "C(CN)C(C(=O)O)SC(=N)N", + "cid": 56734, + "name": "Compound_56734", + "mw": 177.23 + }, + { + "smiles": "CCOC1=CC2=C(C=C1)N(N=N2)CCO", + "cid": 56735, + "name": "Compound_56735", + "mw": 207.23 + }, + { + "smiles": "COC1=C(C=C2C(=C1)N=NN2CCO)[N+](=O)[O-]", + "cid": 56736, + "name": "Compound_56736", + "mw": 238.2 + }, + { + "smiles": "CCOC1=C(C=C2C(=C1)N=NN2CCO)[N+](=O)[O-]", + "cid": 56737, + "name": "Compound_56737", + "mw": 252.23 + }, + { + "smiles": "COCCOCC(OC)OC", + "cid": 56738, + "name": "Compound_56738", + "mw": 164.2 + }, + { + "smiles": "C=CCC1(C2=CC=CC=C2C(=O)N(C1=O)CC=C)CC=C", + "cid": 56739, + "name": "Compound_56739", + "mw": 281.35 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C", + "cid": 56740, + "name": "Compound_56740", + "mw": 292.34 + }, + { + "smiles": "CCN(CC)C(=O)CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 56742, + "name": "Compound_56742", + "mw": 310.4 + }, + { + "smiles": "CCC1C(C2=CC=CC=C2O1)CNCCCOC", + "cid": 56743, + "name": 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"Compound_56762", + "mw": 319.45 + }, + { + "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56763, + "name": "Compound_56763", + "mw": 482.45 + }, + { + "smiles": "CCC(C(=O)NC1=C(C(=NO1)C)C)N(CC)CC", + "cid": 56764, + "name": "Compound_56764", + "mw": 253.35 + }, + { + "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]", + "cid": 56765, + "name": "Compound_56765", + "mw": 482.45 + }, + { + "smiles": "CCCCC(C(=O)NC1=C(C(=NO1)C)C)N(C)C", + "cid": 56766, + "name": "Compound_56766", + "mw": 253.35 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)CCl", + "cid": 56769, + "name": "Compound_56769", + "mw": 300.79 + }, + { + "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)CCl", + "cid": 56770, + "name": "Compound_56770", + "mw": 300.79 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)CCl", + "cid": 56771, + "name": "Compound_56771", + "mw": 300.79 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)OCCN=C(N)NN", + "cid": 56774, + "name": "Compound_56774", + "mw": 222.29 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC", + "cid": 56775, + "name": "Compound_56775", + "mw": 286.42 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C=CC(=C3O2)Cl)Cl", + "cid": 56776, + "name": "Compound_56776", + "mw": 237.08 + }, + { + "smiles": "C1=CC2=C(C3=C(O2)C=C(C=C3)Cl)C(=C1)Cl", + "cid": 56777, + "name": "Compound_56777", + "mw": 237.08 + }, + { + "smiles": "CC[NH+](CC)CCSC1=NC(=NC=C1)SCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 56778, + "name": "Compound_56778", + "mw": 415.5 + }, + { + "smiles": "CCN(CC)CCSC1=NC(=NC=C1)SCCN(CC)CC", + "cid": 56779, + "name": "Compound_56779", + "mw": 342.58 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(O2)C(=C(C=C3)Cl)Cl", + "cid": 56780, + "name": "Compound_56780", + "mw": 237.08 + }, + { + "smiles": "C1CC[NH+](C1)CC(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3.[Cl-]", + "cid": 56781, + "name": "Compound_56781", 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"C1CCN(CC1)CC2CCC3=C(C2=O)C=CC(=C3)O", + "cid": 56794, + "name": "Compound_56794", + "mw": 259.35 + }, + { + "smiles": "CC1CC(C(=O)C2=CC=CC=C12)C[NH+]3CCOCC3.[Cl-]", + "cid": 56795, + "name": "Compound_56795", + "mw": 295.81 + }, + { + "smiles": "CC1CC(C(=O)C2=CC=CC=C12)CN3CCOCC3", + "cid": 56796, + "name": "Compound_56796", + "mw": 259.35 + }, + { + "smiles": "COC1=CC2=C(CCC(C2=O)C[NH+]3CCCCC3)C=C1.[Cl-]", + "cid": 56797, + "name": "Compound_56797", + "mw": 309.84 + }, + { + "smiles": "COC1=CC2=C(CCC(C2=O)CN3CCCCC3)C=C1", + "cid": 56798, + "name": "Compound_56798", + "mw": 273.38 + }, + { + "smiles": "CCN(CC)C(C(C)C)C(=O)NC1=C(C(=NO1)C)CCOCC", + "cid": 56799, + "name": "Compound_56799", + "mw": 325.45 + }, + { + "smiles": "COC1=CC2=C(C=C1)C3=C(C=C2)OC(=O)C(=C3)[N+](=O)[O-]", + "cid": 56800, + "name": "Compound_56800", + "mw": 271.23 + }, + { + "smiles": "C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O", + "cid": 56801, + "name": "Compound_56801", + 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56822, + "name": "Compound_56822", + "mw": 267.37 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=C(C=C3)[N+](=O)[O-]", + "cid": 56823, + "name": "Compound_56823", + "mw": 422.4 + }, + { + "smiles": "CC[NH+](CC)CCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.[Cl-]", + "cid": 56824, + "name": "Compound_56824", + "mw": 332.83 + }, + { + "smiles": "CCN(CC)CCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O", + "cid": 56825, + "name": "Compound_56825", + "mw": 296.37 + }, + { + "smiles": "C1=C(C=C(C(=C1Cl)OC2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl", + "cid": 56826, + "name": "Compound_56826", + "mw": 392.88 + }, + { + "smiles": "CC(C)[NH+](C)CC(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2.[Cl-]", + "cid": 56828, + "name": "Compound_56828", + "mw": 363.88 + }, + { + "smiles": "CC(C)N(C)CC(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2", + "cid": 56829, + "name": "Compound_56829", + "mw": 327.42 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC[NH+](C)CC2=CC=CC=C2.[Cl-]", + "cid": 56830, + "name": "Compound_56830", + "mw": 349.86 + 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"CC[NH+](CCCl)CC1=C2C=CC=CC2=CC3=CC=CC=C31.[Cl-]", + "cid": 56893, + "name": "Compound_56893", + "mw": 334.29 + }, + { + "smiles": "CCN(CCCl)CC1=C2C=CC=CC2=CC3=CC=CC=C31", + "cid": 56894, + "name": "Compound_56894", + "mw": 297.83 + }, + { + "smiles": "C1=CC(=CC=C1[NH3+])OCCCCCCCOC2=CC=C(C=C2)[NH3+].[Cl-].[Cl-]", + "cid": 56897, + "name": "Compound_56897", + "mw": 387.35 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCCCOC2=CC=C(C=C2)N", + "cid": 56898, + "name": "Compound_56898", + "mw": 314.43 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC)CCC5=CC(=O)CC[C@]35C", + "cid": 56899, + "name": "Compound_56899", + "mw": 384.59 + }, + { + "smiles": "C1CC[NH+](CC1)CC#CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 56900, + "name": "Compound_56900", + "mw": 399.92 + }, + { + "smiles": "C1CCN(CC1)CC#CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 56901, + "name": "Compound_56901", + "mw": 363.46 + }, + { + "smiles": "CCC1=C(OC2=C1C3=CC=CC=C3C(=C2)[N+](=O)[O-])C(=O)C", 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"C1=CC=C(C=C1)C2=C(OC3=C2C4=CC=CC=C4C=C3)[N+](=O)[O-]", + "cid": 56910, + "name": "Compound_56910", + "mw": 289.29 + }, + { + "smiles": "C1CS(=O)C(S1=O)C2=CC=CC=C2", + "cid": 56911, + "name": "Compound_56911", + "mw": 214.31 + }, + { + "smiles": "CCCCCCCCCCCC(=O)NS(=O)(=O)C1=C2C=CC=NC2=C(C=C1)OCC", + "cid": 56912, + "name": "Compound_56912", + "mw": 434.6 + }, + { + "smiles": "CC(=O)N(CC1=C[NH+]=CC=C1)C2=CC=CC=C2.[Cl-]", + "cid": 56914, + "name": "Compound_56914", + "mw": 262.74 + }, + { + "smiles": "CC(=O)N(CC1=CN=CC=C1)C2=CC=CC=C2", + "cid": 56915, + "name": "Compound_56915", + "mw": 226.28 + }, + { + "smiles": "C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C[Si](C)(C)C)C[Si](C)(C)C.[I-].[I-]", + "cid": 56916, + "name": "Compound_56916", + "mw": 688.58 + }, + { + "smiles": "CC[Si](C)(C)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(C)CC.[I-].[I-]", + "cid": 56918, + "name": "Compound_56918", + "mw": 772.74 + }, + { + "smiles": "CC[Si](C)(CC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CC)CC.[I-].[I-]", + "cid": 56920, + "name": "Compound_56920", + "mw": 800.79 + }, + { + "smiles": "CCC[Si](C)(CCC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CCC)CCC.[I-].[I-]", + "cid": 56922, + "name": "Compound_56922", + "mw": 856.9 + }, + { + "smiles": "CCCC[Si](C)(CCCC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](C)(CCCC)CCCC.[I-].[I-]", + "cid": 56924, + "name": "Compound_56924", + "mw": 913.01 + }, + { + "smiles": "CC[Si](CC)(CC)CCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCC[Si](CC)(CC)CC.[I-].[I-]", + "cid": 56926, + "name": "Compound_56926", + "mw": 828.85 + }, + { + "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", + "cid": 56928, + "name": "Compound_56928", + "mw": 800.79 + }, + { + "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", + "cid": 56930, + "name": "Compound_56930", + "mw": 828.85 + }, + { + "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", + "cid": 56932, + "name": "Compound_56932", + "mw": 842.88 + }, + { + "smiles": "CC[Si](CC)(CC)C[N+](C)(C)CCOC(=O)CCCCCCCCC(=O)OCC[N+](C)(C)C[Si](CC)(CC)CC.[I-].[I-]", + "cid": 56934, + "name": "Compound_56934", + "mw": 856.9 + }, + { + "smiles": "CCCCCCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCCCCCC.[I-].[I-]", + "cid": 56936, + "name": "Compound_56936", + "mw": 712.54 + }, + { + "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C)O", + "cid": 56939, + "name": "Compound_56939", + "mw": 388.58 + }, + { + "smiles": "CCSCC(C)C1(OCCO1)C", + "cid": 56940, + "name": "Compound_56940", + "mw": 190.31 + }, + { + "smiles": "CCCSCC(C)C1(OCCO1)C", + "cid": 56941, + "name": "Compound_56941", + "mw": 204.33 + }, + { + "smiles": "CCSCC(C)C1(OCC(O1)CO)C", + "cid": 56942, + "name": "Compound_56942", + "mw": 220.33 + }, + { + "smiles": "CCCSCC(C)C1(OCC(O1)CO)C", + "cid": 56943, + "name": "Compound_56943", + "mw": 234.36 + }, + { + "smiles": "CCN(CC)COCC1COC(O1)(C)C(C)CSCC", + "cid": 56944, + "name": "Compound_56944", + "mw": 305.48 + }, + { + "smiles": "CCCSCC(C)C1(OCC(O1)COCN(CC)CC)C", + "cid": 56945, + "name": "Compound_56945", + "mw": 319.51 + }, + { + "smiles": "COC(=O)CSC1=NC=NC(=C1)N2CCCCC2", + "cid": 56946, + "name": "Compound_56946", + "mw": 267.35 + }, + { + "smiles": "C1COCCN1C2=CC(=NC=N2)SCC(=O)NN", + "cid": 56947, + "name": "Compound_56947", + "mw": 269.33 + }, + { + "smiles": "C1CCN(CC1)C2=CC(=NC=N2)SCC(=O)NN", + "cid": 56948, + "name": "Compound_56948", + "mw": 267.36 + }, + { + "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N(C)C)C", + "cid": 56949, + "name": "Compound_56949", + "mw": 267.36 + }, + { + "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N2CCOCC2)C", + "cid": 56950, + "name": "Compound_56950", + "mw": 309.4 + }, + { + "smiles": "CC(=NNC(=O)CSC1=NC=NC(=C1)N2CCCCC2)C", + "cid": 56951, + "name": "Compound_56951", + "mw": 307.42 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)(C)[NH+]2CCCC2)C.[Cl-]", + "cid": 56955, + "name": "Compound_56955", + "mw": 369.93 + }, + { + "smiles": "CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)(C)N2CCCC2)C", + "cid": 56956, + "name": "Compound_56956", + "mw": 333.47 + }, + { + "smiles": "C[NH+](C)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 56957, + "name": "Compound_56957", + "mw": 395.93 + }, + { + "smiles": "CN(C)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 56958, + "name": "Compound_56958", + "mw": 359.47 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O", + "cid": 56959, + "name": "Compound_56959", + "mw": 427.55 + }, + { + "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C)O.O", + "cid": 56960, + "name": "Compound_56960", + "mw": 420.62 + }, + { + "smiles": "C1CCC(CC1)C2(C3=CC=CC=C3CCC4=CC=CC=C42)O", + "cid": 56962, + "name": "Compound_56962", + "mw": 292.42 + }, + { + "smiles": "CC1=C2C3=CC=CC4=C3C(=CC=C4)C2=C(C5=CC=CC=C15)C", + "cid": 56963, + "name": "Compound_56963", + "mw": 280.37 + }, + { + "smiles": "CC1=CC2=C3C(=CC=C2)C4=CC5=CC=CC=C5C=C4C3=C1", + "cid": 56964, + "name": "Compound_56964", + "mw": 266.34 + }, + { + "smiles": "CCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", + "cid": 56965, + "name": "Compound_56965", + "mw": 414.62 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)NCC(=O)NC", + "cid": 56966, + "name": "Compound_56966", + "mw": 236.27 + }, + { + "smiles": "C[NH+](C)CCSCC(=O)NC1=CC=CC=C1Cl.[Cl-]", + "cid": 56967, + "name": "Compound_56967", + "mw": 309.26 + }, + { + "smiles": "CN(C)CCSCC(=O)NC1=CC=CC=C1Cl", + "cid": 56968, + "name": "Compound_56968", + "mw": 272.8 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)Cl", + "cid": 56969, + "name": "Compound_56969", + "mw": 262.74 + }, + { + "smiles": "CCCCCCCOCCOC(=O)NC1=CC=C(C=C1)OCCN2CCOCC2", + "cid": 56970, + "name": "Compound_56970", + "mw": 408.54 + }, + { 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"Compound_56983", + "mw": 337.38 + }, + { + "smiles": "CCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O", + "cid": 56985, + "name": "Compound_56985", + "mw": 337.38 + }, + { + "smiles": "CCCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O", + "cid": 56987, + "name": "Compound_56987", + "mw": 351.41 + }, + { + "smiles": "CC(C)C1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O", + "cid": 56989, + "name": "Compound_56989", + "mw": 336.4 + }, + { + "smiles": "CC(C)CC1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O", + "cid": 56991, + "name": "Compound_56991", + "mw": 350.42 + }, + { + "smiles": "CC(C)(C)C1CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 56992, + "name": "Compound_56992", + "mw": 367.45 + }, + { + "smiles": "CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCN(C)C", + "cid": 56993, + "name": "Compound_56993", + "mw": 294.53 + }, + { + "smiles": "C1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)O2)Br", + "cid": 56994, + "name": "Compound_56994", + "mw": 303.15 + }, + { + "smiles": "CC1C2=CC=CC=C2C(O1)CN(C)C", + "cid": 56995, + "name": "Compound_56995", + "mw": 191.27 + }, + { + "smiles": "CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C", + "cid": 56998, + "name": "Compound_56998", + "mw": 281.32 + }, + { + "smiles": "CC1C2=CC=CC=C2C(C(=O)O1)Br", + "cid": 56999, + "name": "Compound_56999", + "mw": 241.08 + }, + { + "smiles": "CCN1CC(N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57000, + "name": "Compound_57000", + "mw": 280.37 + }, + { + "smiles": "CC(C)N1CC(N(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57001, + "name": "Compound_57001", + "mw": 294.4 + }, + { + "smiles": "CN1CCCC(C1)OC(=O)C2(C3=CC=CC=C3CCC4=CC=CC=C42)O", + "cid": 57002, + "name": "Compound_57002", + "mw": 351.45 + }, + { + "smiles": "CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O", + "cid": 57003, + "name": "Compound_57003", + "mw": 475.58 + }, + { + "smiles": "C(CC(C(F)F)(C(=O)O)N)CN.Cl", + "cid": 57004, + "name": "Compound_57004", + "mw": 218.63 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 57005, + "name": "Compound_57005", + "mw": 330.86 + }, + { + "smiles": "CCCOC1=CC=CC(=C1)NC(=O)OCCN(CC)CC", + "cid": 57006, + "name": "Compound_57006", + "mw": 294.4 + }, + { + "smiles": "CCC[C@@]1(CCC2C1(CCC3C2CCC4=C3CCC(=O)C4)C)O", + "cid": 57007, + "name": "Compound_57007", + "mw": 316.49 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC", + "cid": 57008, + "name": "Compound_57008", + "mw": 360.5 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCCC2)C(=O)OCC", + "cid": 57009, + "name": "Compound_57009", + "mw": 360.5 + }, + { + "smiles": "C1CC[NH+](C1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 57010, + "name": "Compound_57010", + "mw": 437.97 + }, + { + "smiles": "C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 57011, + "name": "Compound_57011", + "mw": 401.51 + }, + { + "smiles": "C1COCC[NH+]1CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 57012, + "name": "Compound_57012", + "mw": 453.97 + }, + { + "smiles": "C1COCCN1CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 57013, + "name": "Compound_57013", + "mw": 417.51 + }, + { + "smiles": "CC[NH+](CC)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 57014, + "name": "Compound_57014", + "mw": 423.98 + }, + { + "smiles": "CCN(CC)C(COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57015, + "name": "Compound_57015", + "mw": 387.52 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC=CC=C1C2(CC(OC2=O)C)CC=C", + "cid": 57016, + "name": "Compound_57016", + "mw": 359.47 + }, + { + "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", + "cid": 57017, + "name": "Compound_57017", + "mw": 442.67 + }, + { + "smiles": "CCC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", + "cid": 57018, + "name": "Compound_57018", + "mw": 442.67 + }, + { + "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@@H](CC[C@]45C)O)C)O.O.O", + "cid": 57019, + "name": "Compound_57019", + "mw": 480.72 + }, + { + "smiles": "CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@@H](CC[C@]45C)O)C)O", + "cid": 57020, + "name": "Compound_57020", + "mw": 444.69 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F.[Cl-]", + "cid": 57021, + "name": "Compound_57021", + "mw": 327.8 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F", + "cid": 57022, + "name": "Compound_57022", + "mw": 291.34 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)Br.[Cl-]", + "cid": 57023, + "name": "Compound_57023", + "mw": 388.71 + }, + { + "smiles": "CN(C)CCOC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)Br", + "cid": 57024, + "name": "Compound_57024", + "mw": 352.25 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(=CC(=O)O)C(=O)O", + "cid": 57025, + "name": "Compound_57025", + "mw": 565.04 + }, + { + "smiles": "CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", + "cid": 57026, + "name": 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"name": "Compound_57118", + "mw": 236.27 + }, + { + "smiles": "CC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O", + "cid": 57119, + "name": "Compound_57119", + "mw": 430.66 + }, + { + "smiles": "CC1(CC2=C(C(=O)C1)C3=C(C(=N2)C(F)(F)F)[NH2+]C4=CC=CC=C43)C.[Cl-]", + "cid": 57120, + "name": "Compound_57120", + "mw": 368.79 + }, + { + "smiles": "CCC1=NC2=C(C(=O)CC(C2)(C)C)C3=C1[NH2+]C4=CC=CC=C43.[Cl-]", + "cid": 57122, + "name": "Compound_57122", + "mw": 328.84 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CC2=CC=C(C=C2)OC.[Cl-]", + "cid": 57124, + "name": "Compound_57124", + "mw": 297.74 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCC2=CC=C(C=C2)OC", + "cid": 57125, + "name": "Compound_57125", + "mw": 261.28 + }, + { + "smiles": "CN(C)CCCOC1=C(C=C(C=C1Cl)[NH3+])OC.[Cl-]", + "cid": 57126, + "name": "Compound_57126", + "mw": 295.21 + }, + { + "smiles": "CN(C)CCCOC1=C(C=C(C=C1Cl)N)OC", + "cid": 57127, + "name": "Compound_57127", + "mw": 258.75 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)N[NH2+]CCC2=CC=CC=C2.[Cl-]", + "cid": 57128, + "name": "Compound_57128", + "mw": 281.74 + }, + { + "smiles": "CC1=CC(=NO1)C(=O)NNCCC2=CC=CC=C2", + "cid": 57129, + "name": "Compound_57129", + "mw": 245.28 + }, + { + "smiles": "CC[NH+](CC)CC1=NC(=NO1)C2=CC=CC=C2.[Cl-]", + "cid": 57130, + "name": "Compound_57130", + "mw": 267.76 + }, + { + "smiles": "CCN(CC)CC1=NC(=NO1)C2=CC=CC=C2", + "cid": 57131, + "name": "Compound_57131", + "mw": 231.3 + }, + { + "smiles": "CC1=C2C(=C3C(CC(CC3=N1)(C)C)[NH3+])C4=CC=CC=C4[NH2+]2.[Cl-].[Cl-]", + "cid": 57132, + "name": "Compound_57132", + "mw": 352.31 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@H]([C@@H](C=C4)O)O", + "cid": 57136, + "name": "Compound_57136", + "mw": 276.33 + }, + { + "smiles": "CC1=CC2=C(C=C[C@H]([C@@H]2O)O)C3=C1C4=CC=CC=C4C=C3", + "cid": 57137, + "name": "Compound_57137", + "mw": 276.33 + }, + { + "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3CCC(C4)O", + "cid": 57138, + "name": "Compound_57138", + "mw": 276.42 + }, 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"CC1=NC(=O)[C@](C2N1CCCC2)(CCN(C(C)C)C(C)C)C3=CC=CC=C3", + "cid": 57147, + "name": "Compound_57147", + "mw": 369.55 + }, + { + "smiles": "C1=CC=C(C(=O)C=C1)NNC2=CC=C(C=CC2=O)N=O", + "cid": 57148, + "name": "Compound_57148", + "mw": 269.26 + }, + { + "smiles": "CC[O-].CC1=CC=C(C=C1)NC2=[NH+]C(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", + "cid": 57149, + "name": "Compound_57149", + "mw": 524.77 + }, + { + "smiles": "CC1=CC=C(C=C1)NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O", + "cid": 57150, + "name": "Compound_57150", + "mw": 478.7 + }, + { + "smiles": "CCC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)C", + "cid": 57151, + "name": "Compound_57151", + "mw": 244.34 + }, + { + "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C)O", + "cid": 57152, + "name": "Compound_57152", + "mw": 464.68 + }, + { + "smiles": "COC1CCN(CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 57153, + "name": "Compound_57153", + "mw": 322.45 + }, + { + "smiles": "CCCCCCC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2", + "cid": 57154, + "name": "Compound_57154", + "mw": 315.44 + }, + { + "smiles": "CCCCCCC(=NNC(=O)C1=CN=CC=C1)C2=CC=CS2", + "cid": 57155, + "name": "Compound_57155", + "mw": 315.44 + }, + { + "smiles": "CCOC(=O)C1=CC=CC=C1N(C(C)C(=O)N(C)C)C(=O)C", + "cid": 57156, + "name": "Compound_57156", + "mw": 306.36 + }, + { + "smiles": "CCOC(=O)C1=CC=C(C=C1)N(C(C)C(=O)N(C)C)C(=O)C", + "cid": 57157, + "name": "Compound_57157", + "mw": 306.36 + }, + { + "smiles": "CCCC1=CC(=CC(=C1O)CCC)C[NH+](C)C.[Cl-]", + "cid": 57158, + "name": "Compound_57158", + "mw": 271.83 + }, + { + "smiles": "CCCC1=CC(=CC(=C1O)CCC)CN(C)C", + "cid": 57159, + "name": "Compound_57159", + "mw": 235.37 + }, + { + "smiles": "CCN(CC)CCCOCC(C1=CC=CC=C1)O", + "cid": 57160, + "name": "Compound_57160", + "mw": 251.37 + }, + { + "smiles": "CCC1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(C=C2)N", + "cid": 57161, + "name": "Compound_57161", + "mw": 282.39 + }, + { + "smiles": 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"C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC(=CC=C6)Cl)O)C)O", + "cid": 57169, + "name": "Compound_57169", + "mw": 499.12 + }, + { + "smiles": "C1CC[NH+](CC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]", + "cid": 57170, + "name": "Compound_57170", + "mw": 436.0 + }, + { + "smiles": "C1CCN(CC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4", + "cid": 57171, + "name": "Compound_57171", + "mw": 399.53 + }, + { + "smiles": "C1CC[NH+](CC1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 57172, + "name": "Compound_57172", + "mw": 451.99 + }, + { + "smiles": "C1CCN(CC1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O", + "cid": 57173, + "name": "Compound_57173", + "mw": 415.53 + }, + { + "smiles": "CC(C(CBr)Br)Cl", + "cid": 57174, + "name": "Compound_57174", + "mw": 250.36 + }, + { + "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@@H]([C@H]5[C@@H]4O5)O)O", + "cid": 57175, + "name": "Compound_57175", + "mw": 292.33 + }, + { + "smiles": "CC1=CC2=C([C@@H]3[C@@H](O3)[C@@H]([C@H]2O)O)C4=C1C5=CC=CC=C5C=C4", + "cid": 57176, + "name": "Compound_57176", + "mw": 292.33 + }, + { + "smiles": "CC(C)NNC(=O)C(=O)NNC(C)CC1=CC=CC=C1", + "cid": 57177, + "name": "Compound_57177", + "mw": 278.36 + }, + { + "smiles": "CC1=C(C=C(C=C1)CCNN)C", + "cid": 57179, + "name": "Compound_57179", + "mw": 164.25 + }, + { + "smiles": "CC1=C(C=C(C=C1)COC(C)[N+](C)(C)C)C.[I-]", + "cid": 57180, + "name": "Compound_57180", + "mw": 349.26 + }, + { + "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)C1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C", + "cid": 57182, + "name": "Compound_57182", + "mw": 606.75 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 57183, + "name": "Compound_57183", + "mw": 450.44 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 57184, + "name": "Compound_57184", + "mw": 478.49 + }, + { + "smiles": "CCCCCCCCCCOCCC(C)O", + "cid": 57185, + "name": 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"smiles": "C1=CC2=C3C(=C1)C=CC4=C3C(=CNC4=O)C=C2", + "cid": 57196, + "name": "Compound_57196", + "mw": 219.24 + }, + { + "smiles": "COC1=CC=CC=C1C=C2C(=O)N(C(=O)N2)C3=CC(=CC=C3)Cl", + "cid": 57203, + "name": "Compound_57203", + "mw": 328.75 + }, + { + "smiles": "COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N2)C3=CC(=CC=C3)Cl", + "cid": 57209, + "name": "Compound_57209", + "mw": 328.75 + }, + { + "smiles": "CC(=O)SCC[NH2+]C(=O)CN.[Br-]", + "cid": 57211, + "name": "Compound_57211", + "mw": 257.15 + }, + { + "smiles": "CC(=O)SCCNC(=O)CN", + "cid": 57212, + "name": "Compound_57212", + "mw": 176.24 + }, + { + "smiles": "CC(=O)NCCSC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-]", + "cid": 57213, + "name": "Compound_57213", + "mw": 290.26 + }, + { + "smiles": "CC(=O)NCCSC(=O)CN", + "cid": 57214, + "name": "Compound_57214", + "mw": 176.24 + }, + { + "smiles": "CC(C(=O)NCCSC(=O)C)[NH3+].[Br-]", + "cid": 57215, + "name": "Compound_57215", + "mw": 271.18 + }, + { + "smiles": "CC(C(=O)NCCSC(=O)C)N", + "cid": 57216, + "name": "Compound_57216", + "mw": 190.27 + }, + { + "smiles": "CC(=O)SCC[NH2+]C(=O)CCCN.[Br-]", + "cid": 57217, + "name": "Compound_57217", + "mw": 285.21 + }, + { + "smiles": "CC(=O)SCCNC(=O)CCCN", + "cid": 57218, + "name": "Compound_57218", + "mw": 204.29 + }, + { + "smiles": "CC(=O)SCC[NH2+]C(=O)CN.C(=O)(C(F)(F)F)[O-]", + "cid": 57219, + "name": "Compound_57219", + "mw": 290.26 + }, + { + "smiles": "C(CSC(=O)C(Cl)Cl)NC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-]", + "cid": 57220, + "name": "Compound_57220", + "mw": 359.15 + }, + { + "smiles": "C(CSC(=O)C(Cl)Cl)NC(=O)CN", + "cid": 57221, + "name": "Compound_57221", + "mw": 245.13 + }, + { + "smiles": "C(CSSCCNC(=O)C[NH3+])NC(=O)C[NH3+].[Br-].[Br-]", + "cid": 57222, + "name": "Compound_57222", + "mw": 428.22 + }, + { + "smiles": "C(CSSCCNC(=O)CN)NC(=O)CN", + "cid": 57223, + "name": "Compound_57223", + "mw": 266.39 + }, + { + "smiles": "C(CSSCCNC(=O)C[NH3+])NC(=O)C[NH3+].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]", + "cid": 57224, + "name": "Compound_57224", 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"Compound_57241", + "mw": 234.26 + }, + { + "smiles": "CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N", + "cid": 57242, + "name": "Compound_57242", + "mw": 246.36 + }, + { + "smiles": "CC(=O)N(CC1CCC[NH+](C1)C)C2=CC=CC=C2.[I-]", + "cid": 57243, + "name": "Compound_57243", + "mw": 374.27 + }, + { + "smiles": "CC(=O)N(CC1CCCN(C1)C)C2=CC=CC=C2", + "cid": 57244, + "name": "Compound_57244", + "mw": 246.35 + }, + { + "smiles": "C1CC(=NC1)NC#N", + "cid": 57245, + "name": "Compound_57245", + "mw": 109.13 + }, + { + "smiles": "C1CCN=C(C1)NC#N", + "cid": 57246, + "name": "Compound_57246", + "mw": 123.16 + }, + { + "smiles": "C1CCC(=NCC1)NC#N", + "cid": 57247, + "name": "Compound_57247", + "mw": 137.19 + }, + { + "smiles": "CN(C)C=C1CCCN=C1NC#N", + "cid": 57249, + "name": "Compound_57249", + "mw": 178.24 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)C[NH+](CC)CC.[Cl-]", + "cid": 57251, + "name": "Compound_57251", + "mw": 298.86 + }, + { + "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC)CC", + "cid": 57252, + "name": "Compound_57252", + "mw": 262.4 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3[C@H]([C@@H](C=CC3=C2[N+](=O)[O-])O)O", + "cid": 57253, + "name": "Compound_57253", + "mw": 257.24 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2N(C)CC(=O)N(C)C)C)C.Cl", + "cid": 57254, + "name": "Compound_57254", + "mw": 302.85 + }, + { + "smiles": "CC1(C2CCC1(C(=O)C2N(C)CC(=O)N(C)C)C)C", + "cid": 57255, + "name": "Compound_57255", + "mw": 266.38 + }, + { + "smiles": "COC1=C(C=C(C(=C1Cl)Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl", + "cid": 57256, + "name": "Compound_57256", + "mw": 406.91 + }, + { + "smiles": "COC1=C(C(=C(C=C1OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 57257, + "name": "Compound_57257", + "mw": 406.91 + }, + { + "smiles": "COC1=C(C=C(C(=C1Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", + "cid": 57258, + "name": "Compound_57258", + "mw": 441.35 + }, + { + "smiles": "CCC1=CC(=CC=C1)NC(=O)CCCN(CC)CC", + "cid": 57259, + "name": "Compound_57259", + "mw": 262.4 + }, + { + "smiles": "CC[NH+](CC)C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC.[Cl-]", + "cid": 57260, + "name": "Compound_57260", + "mw": 328.84 + }, + { + "smiles": "CCN(CC)C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC", + "cid": 57261, + "name": "Compound_57261", + "mw": 292.38 + }, + { + "smiles": "CCCC[NH2+]C(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC.[Cl-]", + "cid": 57262, + "name": "Compound_57262", + "mw": 328.84 + }, + { + "smiles": "CCN(CC)C(=O)CN(C1=CC=C(C=C1)OCC)C(=O)C", + "cid": 57263, + "name": "Compound_57263", + "mw": 292.38 + }, + { + "smiles": "CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(Cl)Cl.[Cl-]", + "cid": 57264, + "name": "Compound_57264", + "mw": 382.72 + }, + { + "smiles": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C(Cl)Cl", + "cid": 57265, + "name": "Compound_57265", + "mw": 346.26 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCC[NH+]2CC)OC)Cl.[Cl-]", + "cid": 57266, + "name": "Compound_57266", + "mw": 377.31 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl", + "cid": 57267, + "name": "Compound_57267", + "mw": 340.85 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NCCC1=CC=CC=C1.[Cl-]", + "cid": 57268, + "name": "Compound_57268", + "mw": 300.83 + }, + { + "smiles": "CCN(CC)CCOC(=O)NCCC1=CC=CC=C1", + "cid": 57269, + "name": "Compound_57269", + "mw": 264.37 + }, + { + "smiles": "CC[NH+](CC)CCOC1=C(C=C(C=C1Br)NC(=O)C)OCC.[Cl-]", + "cid": 57270, + "name": "Compound_57270", + "mw": 409.75 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)NC(=O)C)OCC", + "cid": 57271, + "name": "Compound_57271", + "mw": 373.29 + }, + { + "smiles": "CCCCCCCCCC(=O)NS(=O)(=O)C1=C2C=CC=NC2=C(C=C1)OCC", + "cid": 57272, + "name": "Compound_57272", + "mw": 406.55 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2N=O)CC#N", + "cid": 57273, + "name": "Compound_57273", + "mw": 185.19 + }, + { + "smiles": "CC1=C(C=C(C=C1)Cl)NC(C2=CC=CC=C2)C(=O)NCCN(C)C", + "cid": 57275, + "name": "Compound_57275", + "mw": 345.87 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=N1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 57276, + "name": "Compound_57276", + "mw": 438.02 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=CC=N1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57277, + "name": "Compound_57277", + "mw": 401.55 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CN=CC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 57278, + "name": "Compound_57278", + "mw": 438.02 + }, + { + "smiles": "CCN(CC)CCN(CC1=CN=CC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57279, + "name": "Compound_57279", + "mw": 401.55 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=NC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]", + "cid": 57280, + "name": "Compound_57280", + "mw": 438.02 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=NC=C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57281, + "name": "Compound_57281", + "mw": 401.55 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)CCCC1=CC=CC=C1.[Cl-]", + "cid": 57282, + "name": "Compound_57282", + "mw": 298.86 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)CCCC1=CC=CC=C1", + "cid": 57283, + "name": "Compound_57283", + "mw": 262.4 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)CCOC1=CC=C(C=C1)C.[Cl-]", + "cid": 57284, + "name": "Compound_57284", + "mw": 314.86 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)CCOC1=CC=C(C=C1)C", + "cid": 57285, + "name": "Compound_57285", + "mw": 278.4 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C(C)COC1=CC=CC=C1C.[Cl-]", + "cid": 57286, + "name": "Compound_57286", + "mw": 328.88 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C(C)COC1=CC=CC=C1C", + "cid": 57287, + "name": "Compound_57287", + "mw": 292.42 + }, + { + "smiles": "CC[NH+](CC)CC(=O)N(C)C(C)COC1=C(C=C(C=C1)C)C.[Cl-]", + "cid": 57288, + "name": "Compound_57288", + "mw": 342.91 + }, + { + "smiles": "CCN(CC)CC(=O)N(C)C(C)COC1=C(C=C(C=C1)C)C", + "cid": 57289, + "name": "Compound_57289", + "mw": 306.45 + }, + { + "smiles": "CC[NH+](CC)CC(=O)NC(C)COC1=CC=CC=C1.[Cl-]", + "cid": 57290, + "name": "Compound_57290", + "mw": 300.83 + }, + { + "smiles": "CCN(CC)CC(=O)NC(C)COC1=CC=CC=C1", + "cid": 57291, + "name": "Compound_57291", + "mw": 264.37 + }, + { + "smiles": "CC(C)N(CC(=O)NC1CC2CCC1C2)C(C)C.Cl", + "cid": 57292, + "name": "Compound_57292", + "mw": 288.86 + }, + { + "smiles": "CC(C)N(CC(=O)NC1CC2CCC1C2)C(C)C", + "cid": 57293, + "name": "Compound_57293", + "mw": 252.4 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1C)C2CCCCC2)[NH2+]C(=O)CN(C)C.[Br-]", + "cid": 57294, + "name": "Compound_57294", + "mw": 403.32 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1C)C2CCCCC2)NC(=O)CN(C)C", + "cid": 57295, + "name": "Compound_57295", + "mw": 322.41 + }, + { + "smiles": "CC1=C(C(=O)N(C(=O)N1C)C)NC(=O)CN(C)C", + "cid": 57296, + "name": "Compound_57296", + "mw": 254.29 + }, + { + "smiles": "CN(C)CC(=O)N[C@@H]1CC2CCC1C2.Cl", + "cid": 57297, + "name": "Compound_57297", + "mw": 232.75 + }, + { + "smiles": "CN(C)CC(=O)N[C@@H]1CC2CCC1C2", + "cid": 57298, + "name": "Compound_57298", + "mw": 196.29 + }, + { + "smiles": "CC12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C=CCO)O)C5=CC=C(C=C5)N(C)C", + "cid": 57299, + "name": "Compound_57299", + "mw": 447.62 + }, + { + "smiles": "CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O", + "cid": 57300, + "name": "Compound_57300", + "mw": 579.65 + }, + { + "smiles": "C1C[N+](OC1)(CCCCCC[N+]2(CCCO2)CCCl)CCCl.[I-].[I-]", + "cid": 57301, + "name": "Compound_57301", + "mw": 609.16 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", + "cid": 57303, + "name": "Compound_57303", + "mw": 344.84 + }, + { + "smiles": "COC1=CC=CC=C1NC(=O)OCC(CN2CCCCC2)O", + "cid": 57304, + "name": "Compound_57304", + "mw": 308.38 + }, + { + "smiles": "CC(C1=CC[C@@]23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7NC", + "cid": 57305, + "name": "Compound_57305", + "mw": 550.7 + }, + { + "smiles": "CCCN(CC)CC(=O)NC1=C(C=CC=C1C)C", + "cid": 57306, + "name": "Compound_57306", + "mw": 248.37 + }, + { + "smiles": "CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45[C@@H]2CC([C@H]4[NH+](C3)C)[C@]6(CC([C@]7(C[C@@H]5[C@@]6(C7OC)O)O)OC)O)OC.[Br-]", + "cid": 57307, + "name": "Compound_57307", + "mw": 665.62 + }, + { + "smiles": "CCN(C(=O)COC1=C(C=CC(=C1)C(C)C)C)OCC", + "cid": 57309, + "name": "Compound_57309", + "mw": 279.38 + }, + { + "smiles": "CCN(C(=O)COC1=C(C=CC(=C1)C)C(C)C)OCC", + "cid": 57310, + "name": "Compound_57310", + "mw": 279.38 + }, + { + "smiles": "COC1=C(C=C(C=C1)C(=O)NCC(=O)NO)OC", + "cid": 57311, + "name": "Compound_57311", + "mw": 254.24 + }, + { + "smiles": "CC(=NOC(=O)NC1=CC2=C(C=C1)OCO2)C", + "cid": 57312, + "name": "Compound_57312", + "mw": 236.23 + }, + { + "smiles": "C(CCl)[NH+](CCCl)CC#N.[Cl-]", + "cid": 57313, + "name": "Compound_57313", + "mw": 217.53 + }, + { + "smiles": "C(CCl)N(CCCl)CC#N", + "cid": 57314, + "name": "Compound_57314", + "mw": 181.07 + }, + { + "smiles": "C1C[NH+](CCC1=C(C#N)C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]", + "cid": 57315, + "name": "Compound_57315", + "mw": 398.91 + }, + { + "smiles": "C1CN(CCC1=C(C#N)C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)F", + "cid": 57316, + "name": "Compound_57316", + "mw": 362.45 + }, 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57325, + "name": "Compound_57325", + "mw": 404.68 + }, + { + "smiles": "CN(C)CCCN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl", + "cid": 57326, + "name": "Compound_57326", + "mw": 368.22 + }, + { + "smiles": "C1CC2=CC=CC=C2N(C(=O)C1NC(CCCCN)C(=O)O)CC(=O)O", + "cid": 57327, + "name": "Compound_57327", + "mw": 363.41 + }, + { + "smiles": "CCC(C[NH+]1CCCCC1)(C(=O)NC(=O)NC(=O)C(CC)(C[NH+]2CCCCC2)C(=O)OCC)C(=O)OCC.[Cl-].[Cl-]", + "cid": 57328, + "name": "Compound_57328", + "mw": 611.61 + }, + { + "smiles": "CCC(CN1CCCCC1)(C(=O)NC(=O)NC(=O)C(CC)(CN2CCCCC2)C(=O)OCC)C(=O)OCC", + "cid": 57329, + "name": "Compound_57329", + "mw": 538.69 + }, + { + "smiles": "C1CC2=C(C3=CC=CC=C3C4=C2C5=C(C=CC=C51)C=C4)[N+](=O)[O-]", + "cid": 57330, + "name": "Compound_57330", + "mw": 299.33 + }, + { + "smiles": "C[N+](C)(CCCl)[O-]", + "cid": 57331, + "name": "Compound_57331", + "mw": 123.58 + }, + { + "smiles": "CN1C=CC2=C1C=CC3=C2C4=C(C=C3)C=CC(=C4)O", + "cid": 57332, + "name": "Compound_57332", + "mw": 247.3 + }, + { 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57342, + "name": "Compound_57342", + "mw": 274.36 + }, + { + "smiles": "C1CCN(CC1)CCN2C(=O)CCC3=C2C=C(C=C3)O", + "cid": 57343, + "name": "Compound_57343", + "mw": 274.36 + }, + { + "smiles": "CCOC(=O)C1(CC[NH+](CC1)CCC#N)C2=CC=CC=C2.[Cl-]", + "cid": 57344, + "name": "Compound_57344", + "mw": 322.84 + }, + { + "smiles": "CCOC(=O)C1(CCN(CC1)CCC#N)C2=CC=CC=C2", + "cid": 57345, + "name": "Compound_57345", + "mw": 286.37 + }, + { + "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O", + "cid": 57346, + "name": "Compound_57346", + "mw": 497.33 + }, + { + "smiles": "C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)O[C@H](CO4)CO", + "cid": 57347, + "name": "Compound_57347", + "mw": 415.47 + }, + { + "smiles": "CC1=[N+](C2=C(C3=CC(=C(C=C3C(=C2C4=CC(=C(C=C14)OC)OC)OC(=O)C)OC)OC)OC(=O)C)C.[O-]Cl(=O)(=O)=O", + "cid": 57348, + "name": "Compound_57348", + "mw": 593.97 + }, + { + "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)C(=O)CN4C=CN=C4", + "cid": 57350, + "name": "Compound_57350", + "mw": 274.32 + }, + { + "smiles": "CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCCCC4", + "cid": 57351, + "name": "Compound_57351", + "mw": 366.53 + }, + { + "smiles": "CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C", + "cid": 57352, + "name": "Compound_57352", + "mw": 474.71 + }, + { + "smiles": "CCOC1=CC=C(C=C1)NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O", + "cid": 57353, + "name": "Compound_57353", + "mw": 506.71 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)NCC[NH+](CC)CC.[Cl-]", + "cid": 57356, + "name": "Compound_57356", + "mw": 343.9 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)NCCN(CC)CC", + "cid": 57357, + "name": "Compound_57357", + "mw": 307.44 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2C[NH3+].[Cl-]", + "cid": 57358, + "name": "Compound_57358", + "mw": 225.67 + }, + { + "smiles": "CC1=CC2=C(C=C1)OC(=O)C=C2CN", + "cid": 57359, + "name": "Compound_57359", + "mw": 189.21 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH3+].[Cl-]", + "cid": 57360, + "name": "Compound_57360", + "mw": 225.67 + }, + { + "smiles": "CC1=CC2=C(C=C1)C(=CC(=O)O2)CN", + "cid": 57361, + "name": "Compound_57361", + "mw": 189.21 + }, + { + "smiles": "CCOC(=O)C(C1=CC=CC=C1O)NCCNC(C2=CC=CC=C2O)C(=O)OCC", + "cid": 57362, + "name": "Compound_57362", + "mw": 416.47 + }, + { + "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C", + "cid": 57363, + "name": "Compound_57363", + "mw": 372.55 + }, + { + "smiles": "C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O", + "cid": 57364, + "name": "Compound_57364", + "mw": 374.48 + }, + { + "smiles": "C1=CC(=CN=C1)C(=O)OCCCOC(=O)C2=CN=CC=C2", + "cid": 57365, + "name": "Compound_57365", + "mw": 286.29 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)C[NH+]2CCOCC2)C3=CC=C(C=C3)OC.[Cl-]", + "cid": 57366, + "name": "Compound_57366", + "mw": 355.82 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1)CN2CCOCC2)C3=CC=C(C=C3)OC", + "cid": 57367, + "name": "Compound_57367", + "mw": 319.36 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57368, + "name": "Compound_57368", + "mw": 369.85 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57369, + "name": "Compound_57369", + "mw": 333.39 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57370, + "name": "Compound_57370", + "mw": 383.88 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57371, + "name": "Compound_57371", + "mw": 347.42 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57372, + "name": "Compound_57372", + "mw": 383.88 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57373, + "name": "Compound_57373", + "mw": 347.42 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57374, + "name": "Compound_57374", + "mw": 397.9 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57375, + "name": "Compound_57375", + "mw": 361.44 + }, + { + "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57376, + "name": "Compound_57376", + "mw": 397.9 + }, + { + "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57377, + "name": "Compound_57377", + "mw": 361.44 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57378, + "name": "Compound_57378", + "mw": 411.93 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57379, + "name": "Compound_57379", + "mw": 375.47 + }, + { + "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 57380, + "name": "Compound_57380", + "mw": 411.93 + }, + { + "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CN3CCOCC3)C", + "cid": 57381, + "name": "Compound_57381", + "mw": 375.47 + }, + { + "smiles": "CC1(C(=O)N(C(=O)N1CN2CCOCC2)CN3CCOCC3)C4=CC=C(C=C4)OC", + "cid": 57382, + "name": "Compound_57382", + "mw": 418.49 + }, + { + "smiles": "CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57383, + "name": "Compound_57383", + "mw": 432.52 + }, + { + "smiles": "CCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57384, + "name": "Compound_57384", + "mw": 446.55 + }, + { + "smiles": "CC(C)OC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57385, + "name": "Compound_57385", + "mw": 446.55 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57386, + "name": "Compound_57386", + "mw": 460.58 + }, + { + "smiles": "CC(C)COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57387, + "name": "Compound_57387", + "mw": 460.58 + }, + { + "smiles": "CCCCCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57388, + "name": "Compound_57388", + "mw": 474.6 + }, + { + "smiles": "CC(C)CCOC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2CN3CCOCC3)CN4CCOCC4)C", + "cid": 57389, + "name": "Compound_57389", + "mw": 474.6 + }, + { + "smiles": "CN1C(=CC(=O)N(C1=O)C)NN=CC2=CC=C(O2)[N+](=O)[O-]", + "cid": 57390, + "name": "Compound_57390", + "mw": 293.24 + }, + { + "smiles": "CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N.Cl", + "cid": 57391, + "name": "Compound_57391", + "mw": 334.64 + }, + { + "smiles": "CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N", + "cid": 57392, + "name": "Compound_57392", + "mw": 298.18 + }, + { + "smiles": "CCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O", + "cid": 57393, + "name": "Compound_57393", + "mw": 428.64 + }, + { + "smiles": "CC(C[N+](C)(CC(C)Cl)O)Cl.[Cl-]", + "cid": 57394, + "name": "Compound_57394", + "mw": 236.57 + }, + { + "smiles": "C(C[NH+](CCCl)CCCl)C(=O)O.[Cl-]", + "cid": 57396, + "name": "Compound_57396", + "mw": 250.55 + }, + { + "smiles": "C(CN(CCCl)CCCl)C(=O)O", + "cid": 57397, + "name": "Compound_57397", + "mw": 214.09 + }, + { + "smiles": "CC(C[NH+](CCCl)CC(=O)O)Cl.[Cl-]", + "cid": 57398, + "name": "Compound_57398", + "mw": 250.55 + }, + { + "smiles": "CC(CN(CCCl)CC(=O)O)Cl", + "cid": 57399, + "name": "Compound_57399", + "mw": 214.09 + }, + { + "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCN(CC4)C5=CC=CC=C5.Cl.Cl", + "cid": 57400, + "name": "Compound_57400", + "mw": 430.42 + }, + { + "smiles": "C1CCC2=C(C3=CC=CC=C3N=C2CC1)N4CCN(CC4)C5=CC=CC=C5", + "cid": 57401, + "name": "Compound_57401", + "mw": 357.5 + }, + { + "smiles": "C1C(S1)CSSCC2CS2", + "cid": 57402, + "name": "Compound_57402", + "mw": 210.41 + }, + { + "smiles": "C(CCl)[N+](CCCl)(CC(=O)O)[O-]", + "cid": 57404, + "name": "Compound_57404", + "mw": 216.06 + }, + { + "smiles": "CCC(C)(C#C)OC(=O)C(Cl)(Cl)Cl", + "cid": 57405, + "name": "Compound_57405", + "mw": 243.52 + }, + { + "smiles": "CSCNC1=CC=CC=C1", + "cid": 57406, + "name": "Compound_57406", + "mw": 153.25 + }, + { + "smiles": "COC1=CC=CC=C1[NH2+]CSC.[Cl-]", + "cid": 57407, + "name": "Compound_57407", + "mw": 219.74 + }, + { + "smiles": "COC1=CC=CC=C1NCSC", + "cid": 57408, + "name": "Compound_57408", + "mw": 183.28 + }, + { + "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O.CS(=O)(=O)[O-]", + "cid": 57409, + "name": "Compound_57409", + "mw": 532.25 + }, + { + "smiles": "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O", + "cid": 57410, + "name": "Compound_57410", + "mw": 436.14 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Br.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 57411, + "name": "Compound_57411", + "mw": 535.39 + }, + { + "smiles": "CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Br", + "cid": 57412, + "name": "Compound_57412", + "mw": 385.3 + }, + { + "smiles": "CCOC(=O)C[NH+](CCCl)CCCl.[Cl-]", + "cid": 57414, + "name": "Compound_57414", + "mw": 264.58 + }, + { + "smiles": "CCOC(=O)CN(CCCl)CCCl", + "cid": 57415, + "name": "Compound_57415", + "mw": 228.12 + }, + { + "smiles": "CCOC(=O)C[N+](CCCl)(CCCl)[O-]", + "cid": 57417, + "name": "Compound_57417", + "mw": 244.12 + }, + { + "smiles": "C1=CC=C2C(=C1)N=C(N=N2)C(=O)NN", + "cid": 57418, + "name": "Compound_57418", + "mw": 189.18 + }, + { + "smiles": "CCCC1(SCC(S1)C)C", + "cid": 57419, + "name": "Compound_57419", + "mw": 176.35 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C[NH3+].[Cl-]", + "cid": 57420, + "name": "Compound_57420", + "mw": 221.71 + }, + { + "smiles": "CS(=O)(=O)C1=CC=C(C=C1)CN", + "cid": 57421, + "name": "Compound_57421", + "mw": 185.25 + }, + { + "smiles": "C1=CSC(=C1)CNC(=O)OCCO", + "cid": 57422, + "name": "Compound_57422", + "mw": 201.25 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O", + "cid": 57423, + "name": "Compound_57423", + "mw": 534.69 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN(C)C", + "cid": 57424, + "name": "Compound_57424", + "mw": 327.47 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C(=C32)CO)COS(=O)(=O)O", + "cid": 57426, + "name": "Compound_57426", + "mw": 368.41 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)[NH3+])OCC.[Cl-]", + "cid": 57427, + "name": "Compound_57427", + "mw": 367.72 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=C(C=C1Br)N)OCC", + "cid": 57428, + "name": "Compound_57428", + "mw": 331.25 + }, + { + "smiles": "CCN(CC)CCCOC1=C(C=C(C=C1Cl)[NH3+])OC.[Cl-]", + "cid": 57429, + "name": "Compound_57429", + "mw": 323.26 + }, + { + "smiles": "CCN(CC)CCCOC1=C(C=C(C=C1Cl)N)OC", + "cid": 57430, + "name": "Compound_57430", + "mw": 286.8 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", + "cid": 57431, + "name": "Compound_57431", + "mw": 358.87 + }, + { + "smiles": "CCOC1=CC=CC=C1NC(=O)OCC(CN2CCCCC2)O", + "cid": 57432, + "name": "Compound_57432", + "mw": 322.41 + }, + { + "smiles": "CCC(=O)OC1(CC[NH+](CC1)C)C(=O)C.[Cl-]", + "cid": 57433, + "name": "Compound_57433", + "mw": 249.74 + }, + { + "smiles": "CCC(=O)OC1(CCN(CC1)C)C(=O)C", + "cid": 57434, + "name": "Compound_57434", + "mw": 213.28 + }, + { + "smiles": "CC(=O)C1(CC[NH+](CC1)C)OC(=O)C2=CC=CC=C2.[Cl-]", + "cid": 57435, + "name": "Compound_57435", + "mw": 297.78 + }, + { + "smiles": "CC(=O)C1(CCN(CC1)C)OC(=O)C2=CC=CC=C2", + "cid": 57436, + "name": "Compound_57436", + "mw": 261.32 + }, + { + "smiles": "C1=CC=C(C=C1)CC[NH+](CCC2=CC=CC=C2)N.[Cl-]", + "cid": 57437, + "name": "Compound_57437", + "mw": 276.81 + }, + { + "smiles": "C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)N", + "cid": 57438, + "name": "Compound_57438", + "mw": 240.35 + }, + { + "smiles": "CC1(C2CCC1C[N+](C2)(C)CC3=CC=CC=C3Cl)C.[I-]", + "cid": 57441, + "name": "Compound_57441", + "mw": 405.75 + }, + { + "smiles": "CC[NH+](CC)CCOC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-]", + "cid": 57443, + "name": "Compound_57443", + "mw": 438.95 + }, + { + "smiles": "CCN(CC)CCOC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC", + "cid": 57444, + "name": "Compound_57444", + "mw": 402.49 + }, + { + "smiles": "CCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O.[Br-]", + "cid": 57445, + "name": "Compound_57445", + "mw": 394.39 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C2=CC=CC=C2", + "cid": 57447, + "name": "Compound_57447", + "mw": 326.4 + }, + { + "smiles": "C(CCN)C[C@H](C(=O)O)N", + "cid": 57449, + "name": "Compound_57449", + "mw": 146.19 + }, + { + "smiles": "CC(C)CN1C(CNC1=O)C2=CC=CC=C2", + "cid": 57451, + "name": "Compound_57451", + "mw": 218.3 + }, + { + "smiles": "CN1C(CNC1=O)C2=CC=CC=C2Cl", + "cid": 57452, + "name": "Compound_57452", + "mw": 210.66 + }, + { + "smiles": "CC1=CC=C(C=C1)C2CNC(=O)N2C", + "cid": 57453, + "name": "Compound_57453", + "mw": 190.25 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=CC=C2.Cl.Cl", + "cid": 57454, + "name": "Compound_57454", + "mw": 319.28 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=CC=C2", + "cid": 57455, + "name": "Compound_57455", + "mw": 246.35 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F.Cl.Cl", + "cid": 57456, + "name": "Compound_57456", + "mw": 337.27 + }, + { + "smiles": "CN1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F", + "cid": 57457, + "name": "Compound_57457", + "mw": 264.34 + }, + { + "smiles": "CCCN1C(CNC1=O)C2=CC=CC=C2", + "cid": 57458, + "name": "Compound_57458", + "mw": 204.27 + }, + { + "smiles": "C(CCl)N(CCCl)NC(=O)C(Cl)Cl", + "cid": 57460, + "name": "Compound_57460", + "mw": 267.97 + }, + { + "smiles": "C1=CC(=CC=C1CON=C(N)N=C(N)N)Cl", + "cid": 57461, + "name": "Compound_57461", + "mw": 241.68 + }, + { + "smiles": "COCOC1=C(C=C(C=C1)N)OC", + "cid": 57463, + "name": "Compound_57463", + "mw": 183.21 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.[I-]", + "cid": 57464, + "name": "Compound_57464", + "mw": 454.38 + }, + { + "smiles": "CCN1C=C(C2=CC=CC=C21)SCC", + "cid": 57466, + "name": "Compound_57466", + "mw": 205.33 + }, + { + "smiles": "C1CCC(CC1)[NH+](CC[NH+](CCCl)CCCl)C2CCCCC2.[Cl-].[Cl-]", + "cid": 57467, + "name": "Compound_57467", + "mw": 422.31 + }, + { + "smiles": "C1CCC(CC1)N(CCN(CCCl)CCCl)C2CCCCC2", + "cid": 57468, + "name": "Compound_57468", + "mw": 349.39 + }, + { + "smiles": "CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N", + "cid": 57469, + "name": "Compound_57469", + "mw": 240.31 + }, + { + "smiles": "CC(=O)N(SC(Cl)(Cl)Cl)S(=O)(=O)C1=CC=C(C=C1)N", + "cid": 57470, + "name": "Compound_57470", + "mw": 363.68 + }, + { + "smiles": "CCC(C1=CC=C(C=C1)Br)C(=O)O", + "cid": 57472, + "name": "Compound_57472", + "mw": 243.1 + }, + { + "smiles": "C1CC(CC=C1)C=C(C#N)C#N", + "cid": 57473, + "name": "Compound_57473", + "mw": 158.2 + }, + { + "smiles": "C1=CC=C(C(=C1)CCCOC(=O)N)O", + "cid": 57474, + "name": "Compound_57474", + "mw": 195.22 + }, + { + "smiles": "C1=CC2=C(C=CC(=C2)N)C=C1C(=O)N", + "cid": 57475, + "name": "Compound_57475", + "mw": 186.21 + }, + { + "smiles": "C(=C(C(=O)O)Cl)Cl", + "cid": 57476, + "name": "Compound_57476", + "mw": 140.95 + }, + { + "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)O)O)Cl)C(=O)O", + "cid": 57480, + "name": "Compound_57480", + "mw": 257.46 + }, + { + "smiles": "CCCC(=O)OC(C)(CC)C#C", + "cid": 57482, + "name": "Compound_57482", + "mw": 168.24 + }, + { + "smiles": "C1=CC(=CC=C1NO)OC2=CC=C(C=C2)Cl", + "cid": 57483, + "name": "Compound_57483", + "mw": 235.67 + }, + { + "smiles": "CN(C)CC1=CC=C(O1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=CNC3=O", + "cid": 57484, + "name": "Compound_57484", + "mw": 415.52 + }, + { + "smiles": "COC1(CCCN2C1=N[C@H](C2)C3=CC=CC=C3)OC.Cl", + "cid": 57485, + "name": "Compound_57485", + "mw": 296.8 + }, + { + "smiles": "COC1(CCCN2C1=N[C@H](C2)C3=CC=CC=C3)OC", + "cid": 57486, + "name": "Compound_57486", + "mw": 260.34 + }, + { + "smiles": "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O", + "cid": 57487, + "name": "Compound_57487", + "mw": 457.48 + }, + { + "smiles": "CC1=CC2=C(C=C1)NC(=O)C2O", + "cid": 57488, + "name": "Compound_57488", + "mw": 163.18 + }, + { + "smiles": "C1=CC2=C(C(=C1)Cl)NC(=O)C2O", + "cid": 57489, + "name": "Compound_57489", + "mw": 183.59 + }, + { + "smiles": "CC(=O)N1C2=CC=CC=C2C(C1=O)O", + "cid": 57490, + "name": "Compound_57490", + "mw": 191.19 + }, + { + "smiles": "C1=CC=NC(=C1)CC2(C3=C(C=CC(=C3)Br)NC2=O)O", + "cid": 57491, + "name": "Compound_57491", + "mw": 319.16 + }, + { + "smiles": "CC(=O)OC1C2=C(C(=CC=C2)Cl)NC1=O", + "cid": 57492, + "name": "Compound_57492", + "mw": 225.63 + }, + { + "smiles": "CCC(=O)N1C2=CC=CC=C2C(C1=O)OC(=O)CC", + "cid": 57493, + "name": "Compound_57493", + "mw": 261.28 + }, + { + "smiles": "CCC(=O)N1C2=C(C=C(C=C2)C)C(C1=O)OC(=O)CC", + "cid": 57494, + "name": "Compound_57494", + "mw": 275.3 + }, + { + "smiles": "CCCC(=O)N1C2=C(C=C(C=C2)Br)C(C1=O)OC(=O)CCC", + "cid": 57495, + "name": "Compound_57495", + "mw": 368.23 + }, + { + "smiles": "CC(=O)OC1C2=C(C=CC(=C2)Br)NC1=O", + "cid": 57496, + "name": "Compound_57496", + "mw": 270.08 + }, + { + "smiles": "CC(C(OC1CCC(CC1Cl)Cl)Cl)Cl", + "cid": 57497, + "name": "Compound_57497", + "mw": 280.02 + }, + { + "smiles": "CC(C(C(CCOC(C(C)Cl)Cl)Cl)Cl)Cl", + "cid": 57498, + "name": "Compound_57498", + "mw": 316.48 + }, + { + "smiles": "CC(C(C(C(COC(CCCl)Cl)Cl)Cl)Cl)Cl", + "cid": 57499, + "name": "Compound_57499", + "mw": 350.93 + }, + { + "smiles": "CC(C(C(CCC(CCOC(CCCl)Cl)Cl)Cl)Cl)Cl", + "cid": 57500, + "name": "Compound_57500", + "mw": 393.01 + }, + { + "smiles": "CC(C(OCC(CCC(COC(C(C)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 57501, + "name": "Compound_57501", + "mw": 409.01 + }, + { + "smiles": "CC(C(OCCC(C(C(COC(C(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl", + "cid": 57502, + "name": "Compound_57502", + "mw": 443.45 + }, + { + "smiles": "CCC(=O)N1C2=C(C=C(C=C2)Br)C(C1=O)OC(=O)CC", + "cid": 57503, + "name": "Compound_57503", + "mw": 340.17 + }, + { + "smiles": "CC1=C2C(=CC=C1)C=C3C(=CC=CC3=N2)C", + "cid": 57504, + "name": "Compound_57504", + "mw": 207.28 + }, + { + "smiles": "CC(C(OC(C(C)Cl)Cl)Cl)Cl", + "cid": 57505, + "name": "Compound_57505", + "mw": 239.96 + }, + { + "smiles": "CC[NH2+]CC1=CC=CO1.[Cl-]", + "cid": 57506, + "name": "Compound_57506", + "mw": 161.63 + }, + { + "smiles": "CCNCC1=CC=CO1", + "cid": 57507, + "name": "Compound_57507", + "mw": 125.17 + }, + { + "smiles": "C(CCl)N(CCCl)NC(=O)C(Cl)(Cl)Cl", + "cid": 57508, + "name": "Compound_57508", + "mw": 302.42 + }, + { + "smiles": "C1COS(=O)(=O)CS(=O)(=O)O1", + "cid": 57513, + "name": "Compound_57513", + "mw": 202.21 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=CC=C4", + "cid": 57514, + "name": "Compound_57514", + "mw": 520.57 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=C(C=C4)Br", + "cid": 57515, + "name": "Compound_57515", + "mw": 599.46 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=C(C=C4)Cl", + "cid": 57516, + "name": "Compound_57516", + "mw": 555.01 + }, + { + "smiles": "COC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", + "cid": 57517, + "name": "Compound_57517", + "mw": 550.59 + }, + { + "smiles": "CC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", + "cid": 57518, + "name": "Compound_57518", + "mw": 534.59 + }, + { + "smiles": "COC1=CC(=C(C=C1C(=O)NC2CC3CCN2CC3)Cl)N", + "cid": 57519, + "name": "Compound_57519", + "mw": 309.8 + }, + { + "smiles": "CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C", + "cid": 57520, + "name": "Compound_57520", + "mw": 265.38 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC", + "cid": 57521, + "name": "Compound_57521", + "mw": 564.62 + }, + { + "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)Br)OC(=O)C6=CC=C(C=C6)Br", + "cid": 57522, + "name": "Compound_57522", + "mw": 633.34 + }, + { + "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)F)OC(=O)C6=CC=C(C=C6)F", + "cid": 57523, + "name": "Compound_57523", + "mw": 511.52 + }, + { + "smiles": "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6", + "cid": 57524, + "name": "Compound_57524", + "mw": 475.54 + }, + { + "smiles": "CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)CCC=C(C)C", + "cid": 57525, + "name": "Compound_57525", + "mw": 308.38 + }, + { + "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)[NH+]3CCCCC3.C(=O)(C(=O)[O-])O", + "cid": 57526, + "name": "Compound_57526", + "mw": 362.43 + }, + { + "smiles": "CC1C(C(C(C(O1)OC2C#CC=CC#CC3(C(C(=O)C(=C2C3=CCSSSC)NC(=O)OC)OC4CC(C(C(O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)OC6CC(C(CO6)NC(C)C)OC)O)NOC7CC(C(C(O7)C)SC)O", + "cid": 57527, + "name": "Compound_57527", + "mw": 1325.56 + }, + { + "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)C2=C(C=C(C=C2)C(F)(F)F)Cl", + "cid": 57528, + "name": "Compound_57528", + "mw": 359.1 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[N+](=O)([O-])[O-]", + "cid": 57529, + "name": "Compound_57529", + "mw": 372.51 + }, + { + "smiles": "CC(C[NH+](C)C)N(C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 57530, + "name": "Compound_57530", + "mw": 318.85 + }, + { + "smiles": "CC(CN(C)C)N(C1=CC=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 57531, + "name": "Compound_57531", + "mw": 282.39 + }, + { + "smiles": "CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O.Cl", + "cid": 57532, + "name": "Compound_57532", + "mw": 283.8 + }, + { + "smiles": "CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O", + "cid": 57533, + "name": "Compound_57533", + "mw": 247.34 + }, + { + "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCCSCCCl.[Cl-]", + "cid": 57534, + "name": "Compound_57534", + "mw": 431.82 + }, + { + "smiles": "COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl", + "cid": 57535, + "name": "Compound_57535", + "mw": 395.36 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(C#N)C#N", + "cid": 57536, + "name": "Compound_57536", + "mw": 176.61 + }, + { + "smiles": "CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O", + "cid": 57537, + "name": "Compound_57537", + "mw": 315.48 + }, + { + "smiles": "C(CCl)N(CCCl)NC(=O)CCl", + "cid": 57538, + "name": "Compound_57538", + "mw": 233.53 + }, + { + "smiles": "C1=CC=C(C=C1)[NH2+]CC2=CC=CO2.[Cl-]", + "cid": 57540, + "name": "Compound_57540", + "mw": 209.68 + }, + { + "smiles": "C1=CC=C(C=C1)NCC2=CC=CO2", + "cid": 57541, + "name": "Compound_57541", + "mw": 173.22 + }, + { + "smiles": "CC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=N2", + "cid": 57542, + "name": "Compound_57542", + "mw": 233.23 + }, + { + "smiles": "CCCC(=O)OCC(CS)S", + "cid": 57544, + "name": "Compound_57544", + "mw": 194.32 + }, + { + "smiles": "CCSCC(=O)OCC(CS)S", + "cid": 57545, + "name": "Compound_57545", + "mw": 226.39 + }, + { + "smiles": "COC1=C(C(=C(C=C1Cl)Cl)OC)OC", + "cid": 57546, + "name": "Compound_57546", + "mw": 237.08 + }, + { + "smiles": "C1=CC=C(C=C1)C[N+](CCCl)(CCCl)[O-]", + "cid": 57547, + "name": "Compound_57547", + "mw": 248.15 + }, + { + "smiles": "C1=CC=C(C=C1)C[N+](CCCl)(CCCl)O.[Cl-]", + "cid": 57548, + "name": "Compound_57548", + "mw": 284.61 + }, + { + "smiles": "CCCCCCN(CCCl)CCCl", + "cid": 57550, + "name": "Compound_57550", + "mw": 226.19 + }, + { + "smiles": "CCCCCC[NH+](CCCl)CCCl.[Cl-]", + "cid": 57551, + "name": "Compound_57551", + "mw": 262.65 + }, + { + "smiles": "C1CN1CCC(=O)NCC2=CC=CC=C2", + "cid": 57552, + "name": "Compound_57552", + "mw": 204.27 + }, + { + "smiles": "C1CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 57553, + "name": "Compound_57553", + "mw": 259.14 + }, + { + "smiles": "CC1(CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl)C", + "cid": 57554, + "name": "Compound_57554", + "mw": 287.19 + }, + { + "smiles": "CC1CN1CCC(=O)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 57555, + "name": "Compound_57555", + "mw": 273.16 + }, + { + "smiles": "CCN(CC)C(=O)CCN1CC1", + "cid": 57556, + "name": "Compound_57556", + "mw": 170.26 + }, + { + "smiles": "COC1=CC=CC(=C1)CNC(=O)CCN2CC2", + "cid": 57557, + "name": "Compound_57557", + "mw": 234.3 + }, + { + "smiles": "COC1=CC=C(C=C1)NC(=O)CCN2CC2", + "cid": 57558, + "name": "Compound_57558", + "mw": 220.27 + }, + { + "smiles": "C1CN1CCC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)CCN4CC4", + "cid": 57559, + "name": "Compound_57559", + "mw": 392.5 + }, + { + "smiles": "C1CN1CCC(=O)NC2=CC=CC3=CC=CC=C32", + "cid": 57560, + "name": "Compound_57560", + "mw": 240.31 + }, + { + "smiles": "C1CN1CCC(=O)NC2=CC(=CC=C2)NC(=O)CCN3CC3", + "cid": 57561, + "name": "Compound_57561", + "mw": 302.38 + }, + { + "smiles": "C1CN1CCC(=O)OCC=CC2=CC=CC=C2", + "cid": 57562, + "name": "Compound_57562", + "mw": 231.3 + }, + { + "smiles": "C1CCCC(CC1)OC(=O)CCN2CC2", + "cid": 57563, + "name": "Compound_57563", + "mw": 211.3 + }, + { + "smiles": "C1CCC(C1)OC(=O)CCN2CC2", + "cid": 57564, + "name": "Compound_57564", + "mw": 183.25 + }, + { + "smiles": "C1CC1COC(=O)CCN2CC2", + "cid": 57565, + "name": "Compound_57565", + "mw": 169.22 + }, + { + "smiles": "CC(C)(C)COC(=O)CCN1CC1", + "cid": 57566, + "name": "Compound_57566", + "mw": 185.27 + }, + { + "smiles": "CC(OC(=O)CCN1CC1)OC(=O)C=C", + "cid": 57567, + "name": "Compound_57567", + "mw": 213.23 + }, + { + "smiles": "CC1CCCCC1OC(=O)CCN2CC2", + "cid": 57568, + "name": "Compound_57568", + "mw": 211.3 + }, + { + "smiles": "COC(=O)CC[NH+]1CC1.C1=CC=C(C=C1)C(=O)[O-]", + "cid": 57569, + "name": "Compound_57569", + "mw": 251.28 + }, + { + "smiles": "C[O-].COC(=O)CCN1CC1.C1=CC(=CC(=C1)[N+](=O)[O-])N.[Na+]", + "cid": 57570, + "name": "Compound_57570", + "mw": 321.31 + }, + { + "smiles": "CCC(COC(=O)CCN1CC1)[N+](=O)[O-]", + "cid": 57571, + "name": "Compound_57571", + "mw": 216.24 + }, + { + "smiles": "C1CN1CCC(=O)OCCC2=CC=CC=C2", + "cid": 57572, + "name": "Compound_57572", + "mw": 219.28 + }, + { + "smiles": "C1CN1CCC(=O)OC2=CC=CC=C2", + "cid": 57573, + "name": "Compound_57573", + "mw": 191.23 + }, + { + "smiles": "CC1CC(CC(C1)(C)C)OC(=O)CCN2CC2", + "cid": 57574, + "name": "Compound_57574", + "mw": 239.36 + }, + { + "smiles": "CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC(C)C", + "cid": 57575, + "name": "Compound_57575", + "mw": 391.42 + }, + { + "smiles": "C[N+]1(CC2CCC1C(C2)O)C.[I-]", + "cid": 57576, + "name": "Compound_57576", + "mw": 283.15 + }, + { + "smiles": "C1CCCC[NH+](CCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]", + "cid": 57578, + "name": "Compound_57578", + "mw": 417.98 + }, + { + "smiles": "C1CCCCN(CCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O", + "cid": 57579, + "name": "Compound_57579", + "mw": 381.52 + }, + { + "smiles": "CC(COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)[NH+]3CCCCCCCC3.[Cl-]", + "cid": 57580, + "name": "Compound_57580", + "mw": 432.0 + }, + { + "smiles": "CC(COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)N3CCCCCCCC3", + "cid": 57581, + "name": "Compound_57581", + "mw": 395.54 + }, + { + "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)O", + "cid": 57582, + "name": "Compound_57582", + "mw": 224.22 + }, + { + "smiles": "CC(=CCC1(C(=O)NC(=O)NC1=O)CC=C)C", + "cid": 57584, + "name": "Compound_57584", + "mw": 236.27 + }, + { + "smiles": "C[N+](C)(CCC1=CNC2=C1C=C(C=C2)O)CC3=CC(=CC=C3)Cl.[Br-]", + "cid": 57586, + "name": "Compound_57586", + "mw": 409.75 + }, + { + "smiles": "CC[N+](CC)(CCOC(=O)NC1=CC=CC=C1)CC2=CC=CC=C2.[Br-]", + "cid": 57588, + "name": "Compound_57588", + "mw": 407.35 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)N=NC2=C(NC(=CC2=O)N)N)I)C(=O)O)I", + "cid": 57590, + "name": "Compound_57590", + "mw": 650.94 + }, + { + "smiles": "COC1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O", + "cid": 57591, + "name": "Compound_57591", + "mw": 279.09 + }, + { + "smiles": "C(C[N+](CCCl)(CCCl)[O-])[N+](CCCl)(CCCl)[O-]", + "cid": 57592, + "name": "Compound_57592", + "mw": 342.09 + }, + { + "smiles": "CC(COC1=CC=C(C=C1)Cl)N(C)C", + "cid": 57593, + "name": "Compound_57593", + "mw": 213.71 + }, + { + "smiles": "C[NH+](C)CCOC(C1=CC=CC=C1)(C2(CCCCC2)O)OC.C(=O)(C(=O)[O-])O", + "cid": 57594, + "name": "Compound_57594", + "mw": 397.47 + }, + { + "smiles": "CN(C)CCOC(C1=CC=CC=C1)(C2(CCCCC2)O)OC", + "cid": 57595, + "name": "Compound_57595", + "mw": 307.43 + }, + { + "smiles": "CC(CC1=CC=CC=C1)NNC(=O)C(=O)NNC(C)CC2=CC=CC=C2", + "cid": 57596, + "name": "Compound_57596", + "mw": 354.45 + }, + { + "smiles": "CC(=O)[O-].COC1=C(C=C2C(=C1)N(C3=NC(=O)NC(=O)C3=N2)CC[NH+]4CCCC4)Cl", + "cid": 57597, + "name": "Compound_57597", + "mw": 435.87 + }, + { + "smiles": "COC1=C(C=C2C(=C1)N(C3=NC(=O)NC(=O)C3=N2)CCN4CCCC4)Cl", + "cid": 57598, + "name": "Compound_57598", + "mw": 375.82 + }, + { + "smiles": "C[N+](C)(C)CC(COC1=CC(=CC=C1)OCC(C[N+](C)(C)C)O)O.[I-].[I-]", + "cid": 57599, + "name": "Compound_57599", + "mw": 596.29 + }, + { + "smiles": "CC[N+](C)(CC)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]", + "cid": 57601, + "name": "Compound_57601", + "mw": 425.35 + }, + { + "smiles": "C1COCC[NH+]1CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4.[Cl-]", + "cid": 57603, + "name": "Compound_57603", + "mw": 375.85 + }, + { + "smiles": "C1COCCN1CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4", + "cid": 57604, + "name": "Compound_57604", + "mw": 339.39 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CC[NH+](CCCl)CCCl)CC2=CC=CC=C2.[Cl-].[Cl-]", + "cid": 57605, + "name": "Compound_57605", + "mw": 438.27 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CCN(CCCl)CCCl)CC2=CC=CC=C2", + "cid": 57606, + "name": "Compound_57606", + "mw": 365.35 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=O)O2)CCC(=O)C3=CC=C(C=C3)NC4=NCC[NH2+]4.[I-]", + "cid": 57607, + "name": "Compound_57607", + "mw": 492.32 + }, + { + "smiles": "CC1=CC2=C(C=C1)N(C(=O)O2)CCC(=O)C3=CC=C(C=C3)NC4=NCCN4", + "cid": 57608, + "name": "Compound_57608", + "mw": 364.41 + }, + { + "smiles": "C1CN=C([NH2+]1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)Cl)OC3=O.[I-]", + "cid": 57609, + "name": "Compound_57609", + "mw": 512.74 + }, + { + "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)Cl)OC3=O", + "cid": 57610, + "name": "Compound_57610", + "mw": 384.82 + }, + { + "smiles": "C1CN=C([NH2+]1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O.[I-]", + "cid": 57611, + "name": "Compound_57611", + "mw": 523.29 + }, + { + "smiles": "C1CN=C(N1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O", + "cid": 57612, + "name": "Compound_57612", + "mw": 395.38 + }, + { + "smiles": "CC(C(C)(C1=CC=CC=C1)O)[NH2+]C.[Cl-]", + "cid": 57616, + "name": "Compound_57616", + "mw": 215.72 + }, + { + "smiles": "CC(C(C)(C1=CC=CC=C1)O)NC", + "cid": 57617, + "name": "Compound_57617", + "mw": 179.26 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)OCC(CS)S", + "cid": 57618, + "name": "Compound_57618", + "mw": 258.36 + }, + { + "smiles": "CC1CSC(S1)(C)C2=CC=CC=C2", + "cid": 57619, + "name": "Compound_57619", + "mw": 210.37 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)C[NH+]4CCCCC4.[Cl-]", + "cid": 57621, + "name": "Compound_57621", + "mw": 403.91 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)CN4CCCCC4", + "cid": 57622, + "name": "Compound_57622", + "mw": 367.45 + }, + { + "smiles": "CCOC1CC[NH+](CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42.[Cl-]", + "cid": 57623, + "name": "Compound_57623", + "mw": 372.94 + }, + { + "smiles": "CCOC1CCN(CC1)CCCN2C3=CC=CC=C3C4=CC=CC=C42", + "cid": 57624, + "name": "Compound_57624", + "mw": 336.48 + }, + { + "smiles": "CC[N+](CC)(CC)CCN1CCN(CC1)CC[N+](CC)(CC)CC.[Br-].[Br-]", + "cid": 57625, + "name": "Compound_57625", + "mw": 502.42 + }, + { + "smiles": "CC1=NC(=CC=C1)CC2(C(=O)NC(=O)NC2=O)C", + "cid": 57627, + "name": "Compound_57627", + "mw": 247.25 + }, + { + "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)Br", + "cid": 57628, + "name": "Compound_57628", + "mw": 273.13 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCCO", + "cid": 57629, + "name": "Compound_57629", + "mw": 232.24 + }, + { + "smiles": "CCCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O.[Br-]", + "cid": 57634, + "name": "Compound_57634", + "mw": 408.42 + }, + { + "smiles": "C1=CC=NC(=C1)CC(P(=O)(O)O)P(=O)(O)O", + "cid": 57637, + "name": "Compound_57637", + "mw": 267.11 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1I)C(=O)NCC(=O)O)I", + "cid": 57638, + "name": "Compound_57638", + "mw": 489.05 + }, + { + "smiles": "CC1=CC(=CC(=C1OCC=C)C)C#N", + "cid": 57639, + "name": "Compound_57639", + "mw": 187.24 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCC2)O.[Br-]", + "cid": 57640, + "name": "Compound_57640", + "mw": 420.43 + }, + { + "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)NCCBr", + "cid": 57642, + "name": "Compound_57642", + "mw": 332.2 + }, + { + "smiles": "CCCC[NH2+]C1=CC=C(C=C1)C(=O)NCC[NH+](CC)CC.[Cl-].[Cl-]", + "cid": 57643, + "name": "Compound_57643", + "mw": 364.36 + }, + { + "smiles": "CCCCNC1=CC=C(C=C1)C(=O)NCCN(CC)CC", + "cid": 57644, + "name": "Compound_57644", + "mw": 291.44 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3.COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3.O", + "cid": 57645, + "name": "Compound_57645", + "mw": 726.88 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3", + "cid": 57646, + "name": "Compound_57646", + "mw": 354.43 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCN2CCC3CCN2CC3", + "cid": 57647, + "name": "Compound_57647", + "mw": 396.51 + }, + { + "smiles": "COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCC2C3CCN(N2)CC3", + "cid": 57648, + "name": "Compound_57648", + "mw": 382.49 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C=CC=C(C#N)C#N", 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"CCN(CC)CCN(CC1=CN=CC=C1)C(=O)C2=CC=CC=C2", + "cid": 57657, + "name": "Compound_57657", + "mw": 311.43 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=NC=C1)C(=O)C2=CC=CC=C2.[Cl-]", + "cid": 57658, + "name": "Compound_57658", + "mw": 347.89 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=NC=C1)C(=O)C2=CC=CC=C2", + "cid": 57659, + "name": "Compound_57659", + "mw": 311.43 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC)CCC)C(=O)N", + "cid": 57660, + "name": "Compound_57660", + "mw": 249.35 + }, + { + "smiles": "CCCC1=CC(=CC(=C1O)CCC)C(=O)N", + "cid": 57661, + "name": "Compound_57661", + "mw": 221.3 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCCC)CCC)C(=O)N", + "cid": 57662, + "name": "Compound_57662", + "mw": 263.38 + }, + { + "smiles": "CCCCCCCOC1=CC=CC=C1C(=O)N", + "cid": 57663, + "name": "Compound_57663", + "mw": 235.33 + }, + { + "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(CI)O", + "cid": 57664, + "name": "Compound_57664", + "mw": 382.2 + }, + { + "smiles": "CC1(OCC(O1)CO)C2=CC=C(C=C2)OC", + "cid": 57665, + 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"CC[NH+](CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", + "cid": 57711, + "name": "Compound_57711", + "mw": 485.53 + }, + { + "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C", + "cid": 57712, + "name": "Compound_57712", + "mw": 293.41 + }, + { + "smiles": "CC[NH+](CC)CCOCCC1(OC2=C(O1)C(=CC=C2)OC)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", + "cid": 57713, + "name": "Compound_57713", + "mw": 501.53 + }, + { + "smiles": "CCN(CC)CCOCCC1(OC2=C(O1)C(=CC=C2)OC)C", + "cid": 57714, + "name": "Compound_57714", + "mw": 309.41 + }, + { + "smiles": "CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", + "cid": 57715, + "name": "Compound_57715", + "mw": 471.5 + }, + { + "smiles": "CCN(CC)CCOCCC1(OC2=CC=CC=C2O1)C", + "cid": 57716, + "name": "Compound_57716", + "mw": 279.38 + }, + { + "smiles": "CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]", + "cid": 57717, + "name": "Compound_57717", + "mw": 533.57 + }, + { + "smiles": 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"smiles": "CCCOC1=C(C=C(C=C1CC=C)C(=O)O)CC=C", + "cid": 57767, + "name": "Compound_57767", + "mw": 260.33 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC[NH+](CC)CC)CCC)C(=O)O.[Cl-]", + "cid": 57768, + "name": "Compound_57768", + "mw": 357.92 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)O", + "cid": 57769, + "name": "Compound_57769", + "mw": 321.46 + }, + { + "smiles": "CC(C)NNC(=O)C1=CC(=CC(=C1)OC)OC", + "cid": 57770, + "name": "Compound_57770", + "mw": 238.29 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)CNNC(=O)C2=CC=CC=C2", + "cid": 57771, + "name": "Compound_57771", + "mw": 269.35 + }, + { + "smiles": "CCCOC1=C(C=C(C=C1C)C(=O)OCC)C", + "cid": 57772, + "name": "Compound_57772", + "mw": 236.31 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)C(=O)OCCN2CCCC2", + "cid": 57773, + "name": "Compound_57773", + "mw": 247.34 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC2=CC=CC=C2)CCC)C(=O)O", + "cid": 57774, + "name": "Compound_57774", + "mw": 312.41 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCNC=O", + "cid": 57775, + "name": "Compound_57775", + "mw": 222.29 + }, + { + "smiles": "CC[NH+](CC)CCCN(C(C)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 57776, + "name": "Compound_57776", + "mw": 389.97 + }, + { + "smiles": "CCN(CC)CCCN(C(C)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", + "cid": 57777, + "name": "Compound_57777", + "mw": 353.51 + }, + { + "smiles": "CC[NH+](CC)CCCN(CC1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 57778, + "name": "Compound_57778", + "mw": 405.97 + }, + { + "smiles": "CCN(CC)CCCN(CC1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)N", + "cid": 57779, + "name": "Compound_57779", + "mw": 369.51 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)C[NH+]4CCOCC4.[Cl-]", + "cid": 57780, + "name": "Compound_57780", + "mw": 405.88 + }, + { + "smiles": "COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)OCC(O3)CN4CCOCC4", + "cid": 57781, + "name": "Compound_57781", + "mw": 369.42 + }, + { + "smiles": "CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O", + "cid": 57782, + "name": "Compound_57782", + "mw": 280.33 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"CCOCCN(C1=CC(=CC=C1)OC)C(=O)CCl", + "cid": 57791, + "name": "Compound_57791", + "mw": 271.74 + }, + { + "smiles": "CCCC[NH2+]C1=CC(=C(C=C1)C(=O)OCCC[NH+]2CCCCC2)OCCC.[Cl-].[Cl-]", + "cid": 57792, + "name": "Compound_57792", + "mw": 449.46 + }, + { + "smiles": "CCCCNC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2)OCCC", + "cid": 57793, + "name": "Compound_57793", + "mw": 376.54 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=CC(=C2CN(C)C)O)C.C(C(C(=O)O)O)(C(=O)O)O", + "cid": 57794, + "name": "Compound_57794", + "mw": 427.41 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C=CC(=C2CN(C)C)O)C", + "cid": 57795, + "name": "Compound_57795", + "mw": 277.32 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)SC3=CC=C(C=C3)C.[Cl-]", + "cid": 57796, + "name": "Compound_57796", + "mw": 421.95 + }, + { + "smiles": "CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)SC3=CC=C(C=C3)C", + "cid": 57797, + "name": "Compound_57797", + "mw": 385.49 + }, + { + "smiles": "CC[NH+](CC)CC1=C(C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3.[Cl-]", + "cid": 57798, + "name": "Compound_57798", + "mw": 345.87 + }, + { + "smiles": "CCN(CC)CC1=C(C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3", + "cid": 57799, + "name": "Compound_57799", + "mw": 309.41 + }, + { + "smiles": "C1=CC=C(C=C1)CNCC2=C(C=CC3=C2C(=C(O3)Br)C4=CC=CC=C4)O", + "cid": 57800, + "name": "Compound_57800", + "mw": 408.3 + }, + { + "smiles": "CCN(CC)CC1=CC2=C(C=C(O2)C3=CC=CC=C3)C(=C1O)Br", + "cid": 57801, + "name": "Compound_57801", + "mw": 374.28 + }, + { + "smiles": "CC1(CC2=C(O1)C=CC=C2OC(=O)N)C", + "cid": 57802, + "name": "Compound_57802", + "mw": 207.23 + }, + { + "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NO)C", + "cid": 57803, + "name": "Compound_57803", + "mw": 223.23 + }, + { + "smiles": "C[NH+](C)CCC1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-].[Cl-]", + "cid": 57804, + "name": "Compound_57804", + "mw": 317.26 + }, + { + "smiles": "CN(C)CCC1CCC2=C(C1)C3=C(O2)C=CN=C3", + "cid": 57805, + "name": "Compound_57805", + "mw": 244.34 + }, + { + "smiles": "C[NH+](C)CCCC1CCC2=C(C1)C3=C(O2)C=C[NH+]=C3.[Cl-].[Cl-]", + "cid": 57806, + "name": "Compound_57806", + "mw": 331.29 + }, + { + "smiles": "CN(C)CCCC1CCC2=C(C1)C3=C(O2)C=CN=C3", + "cid": 57807, + "name": "Compound_57807", + "mw": 258.36 + }, + { + "smiles": "CCCC1=C(C(=CC(=C1)C(=O)OCC)CC=C)O", + "cid": 57808, + "name": "Compound_57808", + "mw": 248.32 + }, + { + "smiles": "C=CCC1=CC(=CC(=C1OCC=C)CC=C)C(=O)O", + "cid": 57809, + "name": "Compound_57809", + "mw": 258.32 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)CC=C)OCC=C)CC=C", + "cid": 57810, + "name": "Compound_57810", + "mw": 286.37 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)C(C)C)OCC=C)C(C)C", + "cid": 57811, + "name": "Compound_57811", + "mw": 290.4 + }, + { + "smiles": "CCOC(=O)C1=CC(=C(C(=C1)C)OCC=C)C", + "cid": 57812, + "name": "Compound_57812", + "mw": 234.29 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)O", + "cid": 57813, + "name": "Compound_57813", + "mw": 262.35 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)NC2=CC=C(C=C2)C(=O)O", + "cid": 57814, + "name": "Compound_57814", + "mw": 381.47 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 57815, + "name": "Compound_57815", + "mw": 397.99 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCCN(CC)CC", + "cid": 57816, + "name": "Compound_57816", + "mw": 361.53 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCC", + "cid": 57817, + "name": "Compound_57817", + "mw": 290.4 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCCO", + "cid": 57818, + "name": "Compound_57818", + "mw": 306.4 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OC", + "cid": 57819, + "name": "Compound_57819", + "mw": 276.38 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2.[Cl-]", + "cid": 57820, + "name": "Compound_57820", + "mw": 378.9 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)OCC2=CC=CC=C2", + "cid": 57821, + "name": "Compound_57821", + "mw": 342.44 + }, + { 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"name": "Compound_57829", + "mw": 197.1 + }, + { + "smiles": "C1CC[NH+](C1)CCC(=O)C2CCC3=C(C2)C4=C(O3)C=CN=C4.[Cl-]", + "cid": 57830, + "name": "Compound_57830", + "mw": 334.85 + }, + { + "smiles": "C1CCN(C1)CCC(=O)C2CCC3=C(C2)C4=C(O3)C=CN=C4", + "cid": 57831, + "name": "Compound_57831", + "mw": 298.39 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)NCC(=O)O", + "cid": 57832, + "name": "Compound_57832", + "mw": 223.27 + }, + { + "smiles": "CNC(=O)OCC(COC1=CC=CC=C1OC)O", + "cid": 57833, + "name": "Compound_57833", + "mw": 255.27 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC=C2NC3=NC=CO3", + "cid": 57834, + "name": "Compound_57834", + "mw": 210.24 + }, + { + "smiles": "CN1C(=O)C2CCC3=CC=CC=C3C2C1=O", + "cid": 57835, + "name": "Compound_57835", + "mw": 215.25 + }, + { + "smiles": "CCCCN(CCCC)C(=O)OCC[N+](CC)(CC)CC1=CC=CC=C1.[Br-]", + "cid": 57836, + "name": "Compound_57836", + "mw": 443.47 + }, + { + "smiles": "CC1=C2C(=CC3=CC=CC=C13)C=CC4=C2C=CC5=C4O5", + "cid": 57838, + "name": "Compound_57838", + "mw": 256.3 + }, + { + "smiles": "C1CC2CC1CC2NC(C(C3=CC=C(C=C3)N)O)N", + "cid": 57839, + "name": "Compound_57839", + "mw": 261.37 + }, + { + "smiles": "CCN(CC)CCNCC(C1=CC=C(C=C1)Cl)O", + "cid": 57840, + "name": "Compound_57840", + "mw": 270.8 + }, + { + "smiles": "C1=CC=C(C=C1)C(CC2(C(C(C2(F)F)(F)F)(F)F)O)O", + "cid": 57841, + "name": "Compound_57841", + "mw": 300.2 + }, + { + "smiles": "CC1=C(C(=CC=C1)CO)NC(=O)NCCCl", + "cid": 57842, + "name": "Compound_57842", + "mw": 242.71 + }, + { + "smiles": "C1CC[NH+](CC1)C2(CCCC2)C(C3=CC=CC=C3)O.[Cl-]", + "cid": 57843, + "name": "Compound_57843", + "mw": 295.85 + }, + { + "smiles": "C1CCN(CC1)C2(CCCC2)C(C3=CC=CC=C3)O", + "cid": 57844, + "name": "Compound_57844", + "mw": 259.39 + }, + { + "smiles": "CN(C)CCOC1=C(C=C(C=C1OC)CC=C)CN", + "cid": 57845, + "name": "Compound_57845", + "mw": 264.37 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)CN(CCCl)CCCl", + "cid": 57846, + "name": "Compound_57846", + "mw": 379.34 + }, + { + "smiles": "CC(C1=CC=CC=C1)[NH+](CCCl)CCCl.[Cl-]", + "cid": 57847, + "name": "Compound_57847", + "mw": 282.64 + }, + { + "smiles": "CC(C1=CC=CC=C1)N(CCCl)CCCl", + "cid": 57848, + "name": "Compound_57848", + "mw": 246.18 + }, + { + "smiles": "CCN(CCI)CC1=CC=C(C=C1)Cl", + "cid": 57849, + "name": "Compound_57849", + "mw": 323.61 + }, + { + "smiles": "CC[NH+](CCI)CC1=CC=C(C=C1)Cl.[I-]", + "cid": 57850, + "name": "Compound_57850", + "mw": 451.52 + }, + { + "smiles": "CCN(CC)C(CCC1=CC=CC=C1Cl)C2=CC=CC=C2", + "cid": 57851, + "name": "Compound_57851", + "mw": 301.86 + }, + { + "smiles": "CCN(CC)C(CCC1=CC=C(C=C1)Cl)C2=CC=CC=C2", + "cid": 57852, + "name": "Compound_57852", + "mw": 301.86 + }, + { + "smiles": "CN(C)C(CCC1=CC=C(C=C1)Cl)C2=CC=CC=C2", + "cid": 57853, + "name": "Compound_57853", + "mw": 273.81 + }, + { + "smiles": "CCN(CC)C(CCC1=CC=CC=C1)C2=CC=CC=C2", + "cid": 57854, + "name": "Compound_57854", + "mw": 267.42 + }, + { + "smiles": "CC(C)(C1=CC=CC=C1)NC2=NCCO2", + "cid": 57855, + "name": "Compound_57855", + "mw": 204.27 + }, + { + "smiles": "CC(C)C(C1=CC=CC=C1)NC2=NCCO2", + "cid": 57856, + "name": "Compound_57856", + "mw": 218.3 + }, + { + "smiles": "CN1CCN(CC1)CCCC2CCC3=C(C2)C4=C(O3)C=CN=C4.Cl.Cl.Cl", + "cid": 57857, + "name": "Compound_57857", + "mw": 422.83 + }, + { + "smiles": "CN1CCN(CC1)CCCC2CCC3=C(C2)C4=C(O3)C=CN=C4", + "cid": 57858, + "name": "Compound_57858", + "mw": 313.44 + }, + { + "smiles": "CCN(CC)CCNC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 57862, + "name": "Compound_57862", + "mw": 354.45 + }, + { + "smiles": "CC[NH+](CC)CCOCCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O", + "cid": 57863, + "name": "Compound_57863", + "mw": 591.61 + }, + { + "smiles": "CCN(CC)CCOCCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3", + "cid": 57864, + "name": "Compound_57864", + "mw": 399.49 + }, + { + "smiles": "C1COCC[NH+]1CCOCCOC(=O)[C@H]2[C@@H](OC3=CC=CC=C3O2)C4=CC=CC=C4.[Cl-]", + "cid": 57865, + "name": "Compound_57865", + "mw": 449.93 + }, + { + "smiles": "C[NH+](CCCl)CC1COC2=CC=CC=C2O1.[Cl-]", + "cid": 57867, + "name": "Compound_57867", + "mw": 278.18 + }, + { + "smiles": "CN(CCCl)CC1COC2=CC=CC=C2O1", + "cid": 57868, + "name": "Compound_57868", + "mw": 241.72 + }, + { + "smiles": "CCCCCCCNNC(=O)C1=NOC(=C1)C", + "cid": 57869, + "name": "Compound_57869", + "mw": 239.32 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1C)C)NC(=O)C[N+](C)(CC)CC.[I-].[I-]", + "cid": 57870, + "name": "Compound_57870", + "mw": 646.4 + }, + { + "smiles": "C1COC(=N1)NC2=CC=CC=C2C3=CC=CC=C3", + "cid": 57873, + "name": "Compound_57873", + "mw": 238.29 + }, + { + "smiles": "CCN(CC)CCOC1=C(C=CC=C1C(=O)N)C2=CC=CC=C2", + "cid": 57874, + "name": "Compound_57874", + "mw": 312.41 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC[NH+](CC)CC)CCC)C(=O)OCC.[Cl-]", + "cid": 57876, + "name": "Compound_57876", + "mw": 385.98 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)OCC", + "cid": 57877, + "name": "Compound_57877", + "mw": 349.52 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"C1=CC=C(C=C1)[As](C2=CC=CC=C2C(=O)O)O", + "cid": 57886, + "name": "Compound_57886", + "mw": 290.15 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](C)CC2=CC=CC=C2)O.[Cl-]", + "cid": 57887, + "name": "Compound_57887", + "mw": 392.93 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN(C)CC2=CC=CC=C2)O", + "cid": 57888, + "name": "Compound_57888", + "mw": 356.47 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](CC)CC)O.[Cl-]", + "cid": 57889, + "name": "Compound_57889", + "mw": 344.88 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN(CC)CC)O", + "cid": 57890, + "name": "Compound_57890", + "mw": 308.42 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH2+]C)O.[Cl-]", + "cid": 57891, + "name": "Compound_57891", + "mw": 302.8 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CNC)O", + "cid": 57892, + "name": "Compound_57892", + "mw": 266.34 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCOCC2)O.[Cl-]", + "cid": 57893, + "name": "Compound_57893", + "mw": 358.87 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCOCC2)O", + "cid": 57894, + "name": "Compound_57894", + "mw": 322.41 + }, + { + "smiles": "C.CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCCC2)O.[Cl-]", + "cid": 57895, + "name": "Compound_57895", + "mw": 372.94 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCCC2)O", + "cid": 57896, + "name": "Compound_57896", + "mw": 320.43 + }, + { + "smiles": "CCC[NH2+]CC(COC(=O)C1=CC=C(C=C1)NCCC)O.[Cl-]", + "cid": 57897, + "name": "Compound_57897", + "mw": 330.86 + }, + { + "smiles": "CCCNCC(COC(=O)C1=CC=C(C=C1)NCCC)O", + "cid": 57898, + "name": "Compound_57898", + "mw": 294.4 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+]2CCCC2)O.[Cl-]", + "cid": 57899, + "name": "Compound_57899", + "mw": 342.87 + }, + { + "smiles": "CCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCC2)O", + "cid": 57900, + "name": "Compound_57900", + "mw": 306.41 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C(=O)OCCN(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57901, + "name": "Compound_57901", + "mw": 407.47 + }, 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57909, + "name": "Compound_57909", + "mw": 331.85 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(C=C(C(F)(F)F)C(F)(F)F)O", + "cid": 57911, + "name": "Compound_57911", + "mw": 304.62 + }, + { + "smiles": "C1=CC=C(C(=C1)C(C=C(C(F)(F)F)C(F)(F)F)O)Cl", + "cid": 57912, + "name": "Compound_57912", + "mw": 304.62 + }, + { + "smiles": "CC=C(CO)CSC", + "cid": 57913, + "name": "Compound_57913", + "mw": 132.23 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(C=C(C(F)(F)F)C(F)(F)F)O", + "cid": 57914, + "name": "Compound_57914", + "mw": 315.17 + }, + { + "smiles": "C1=CSC(=C1)C(C=C(C(F)(F)F)C(F)(F)F)O", + "cid": 57915, + "name": "Compound_57915", + "mw": 276.2 + }, + { + "smiles": "C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 57916, + "name": "Compound_57916", + "mw": 368.28 + }, + { + "smiles": "C1=COC(=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl", + "cid": 57917, + "name": "Compound_57917", + "mw": 291.03 + }, + { + "smiles": "CCN(CC)C=CC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", + "cid": 57919, + "name": "Compound_57919", + "mw": 293.41 + }, + { + "smiles": "CCN(CC)C=CC(=O)C(C1=CC=CC=C1)C2=CC=CS2", + "cid": 57921, + "name": "Compound_57921", + "mw": 299.44 + }, + { + "smiles": "C1COCCN1C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57923, + "name": "Compound_57923", + "mw": 307.39 + }, + { + "smiles": "C1CCN(CC1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57925, + "name": "Compound_57925", + "mw": 305.42 + }, + { + "smiles": "C1CCN(C1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3", + "cid": 57927, + "name": "Compound_57927", + "mw": 291.39 + }, + { + "smiles": "C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 57930, + "name": "Compound_57930", + "mw": 458.2 + }, + { + "smiles": "C1CCN(CC1)C=CC(=O)C(C2=CC=CC=C2)C3=CC=CS3", + "cid": 57932, + "name": "Compound_57932", + "mw": 311.45 + }, + { + "smiles": "C1=CSC(=C1)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", + "cid": 57935, + "name": "Compound_57935", + "mw": 307.21 + }, + { + "smiles": "CCC(CC)OC1=CC=C(C=C1)C(C)N", + "cid": 57936, + "name": "Compound_57936", + "mw": 207.32 + }, + { + "smiles": "C1CCC2C(C1)CCCC2NC3=NCCO3", + "cid": 57937, + "name": "Compound_57937", + "mw": 222.33 + }, + { + "smiles": "CCC(C(=O)NC1=C(N(C(=O)N(C1=O)C)C)C)N(C)C", + "cid": 57938, + "name": "Compound_57938", + "mw": 282.34 + }, + { + "smiles": "CCCC(=O)OC(C#C)C1CCCCC1", + "cid": 57939, + "name": "Compound_57939", + "mw": 208.3 + }, + { + "smiles": "CCN(C)C(C)CCC=C(C)C", + "cid": 57940, + "name": "Compound_57940", + "mw": 169.31 + }, + { + "smiles": "CC(C)CC[NH+]1CC2CCC(C1)CC2.[Br-]", + "cid": 57941, + "name": "Compound_57941", + "mw": 276.26 + }, + { + "smiles": "CC(C)CCN1CC2CCC(C1)CC2", + "cid": 57942, + "name": "Compound_57942", + "mw": 195.35 + }, + { + "smiles": "C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I.[Na+].[Na+]", + "cid": 57943, + "name": "Compound_57943", + "mw": 1331.89 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C(C[NH+](CCCl)CC(=O)N)[NH+](CCCl)CC(=O)N", + "cid": 57944, + "name": "Compound_57944", + "mw": 757.41 + }, + { + "smiles": "C(CN(CCCl)CC(=O)N)N(CCCl)CC(=O)N", + "cid": 57945, + "name": "Compound_57945", + "mw": 299.2 + }, + { + "smiles": "C1=CSC(=C1)C(=O)C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N", + "cid": 57946, + "name": "Compound_57946", + "mw": 320.76 + }, + { + "smiles": "CC(C1=CC=C(C=C1)OC2CCCC2)N", + "cid": 57947, + "name": "Compound_57947", + "mw": 205.3 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CSCC[NH+](C)C.[Cl-]", + "cid": 57948, + "name": "Compound_57948", + "mw": 323.29 + }, + { + "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)CSCCN(C)C", + "cid": 57949, + "name": "Compound_57949", + "mw": 286.83 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=CC2=NC=NC=C2", + "cid": 57951, + "name": "Compound_57951", + "mw": 225.29 + }, + { + "smiles": "C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4.C(CC(=O)O)C(=O)O", + "cid": 57952, + "name": "Compound_57952", + "mw": 380.44 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=[NH2+])N.[Cl-]", + "cid": 57953, + "name": "Compound_57953", + "mw": 296.84 + }, + { + "smiles": "CCCC1=CC(=CC(=C1OCC=C)CCC)C(=N)N", + "cid": 57954, + "name": "Compound_57954", + "mw": 260.38 + }, + { + "smiles": "CCN(CC)CCN(C1=CC=CC=C1N)C(=O)C2=CC=C(C=C2)OC", + "cid": 57955, + "name": "Compound_57955", + "mw": 341.46 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)CN(CCCl)CCCl", + "cid": 57956, + "name": "Compound_57956", + "mw": 351.28 + }, + { + "smiles": "CC1=C2C3=CC=CC=C3C4=C(C2=C(C5=CC=CC=C15)CO)O4", + "cid": 57957, + "name": "Compound_57957", + "mw": 286.33 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C(=O)NCCO", + "cid": 57958, + "name": "Compound_57958", + "mw": 338.32 + }, + { + "smiles": "CCCCCNC(=O)C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", + "cid": 57959, + "name": 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"CCC(C(=O)O)OCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I", + "cid": 57970, + "name": "Compound_57970", + "mw": 659.0 + }, + { + "smiles": "CCC(COCCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O", + "cid": 57972, + "name": "Compound_57972", + "mw": 687.05 + }, + { + "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl", + "cid": 57973, + "name": "Compound_57973", + "mw": 521.29 + }, + { + "smiles": "C(CC(=O)O)CN(CCCl)CCCl", + "cid": 57974, + "name": "Compound_57974", + "mw": 228.12 + }, + { + "smiles": "CSC(=O)C(CCF)O", + "cid": 57975, + "name": "Compound_57975", + "mw": 152.19 + }, + { + "smiles": "CC(=O)OCCCCN(CCCC(=O)OC)N=O", + "cid": 57976, + "name": "Compound_57976", + "mw": 260.29 + }, + { + "smiles": "CCC(CO)(C1=CC=CC=C1)C(=O)OC2C[NH+]3CCC2CC3.[Cl-]", + "cid": 57977, + "name": "Compound_57977", + "mw": 339.86 + }, + { + "smiles": "CCC(CO)(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3", + "cid": 57978, + "name": "Compound_57978", + "mw": 303.4 + }, + { + "smiles": "CC(CC(=O)O)CNCC(C)CC(=O)O", + "cid": 57979, + "name": "Compound_57979", + "mw": 217.26 + }, + { + "smiles": "CCC(C(=O)OCC[NH+]1CCOCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC.[Cl-]", + "cid": 57980, + "name": "Compound_57980", + "mw": 487.98 + }, + { + "smiles": "CCC(C(=O)OCCN1CCOCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC", + "cid": 57981, + "name": "Compound_57981", + "mw": 451.52 + }, + { + "smiles": "CCC(C(=O)OCC[NH+]1CCCCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC.[Cl-]", + "cid": 57982, + "name": "Compound_57982", + "mw": 486.01 + }, + { + "smiles": "CCC(C(=O)OCCN1CCCCC1)OC2C3C=COC3C(C4C2C(=O)C=C(O4)C)OC", + "cid": 57983, + "name": "Compound_57983", + "mw": 449.54 + }, + { + "smiles": "CCC(C(=O)O)OCCOC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I", + "cid": 57985, + "name": "Compound_57985", + "mw": 673.02 + }, + { + "smiles": "CCC(C(=O)O)OC1=CC=CC=C1", + "cid": 57987, + "name": "Compound_57987", + "mw": 180.2 + }, + { + "smiles": "CCOC(=O)CC(C)SC1=C(C(=CC(=C1C)C)C)C", + "cid": 57988, + "name": "Compound_57988", + "mw": 280.43 + }, + { + "smiles": "CC(C)C(CC[NH+](C)C)(C#N)C1=CC=CC=C1.C1CCC(CC1)NS(=O)(=O)[O-]", + "cid": 57989, + "name": "Compound_57989", + "mw": 409.6 + }, + { + "smiles": "C1CN(CCC1N2C3=CC=CC=C3N(C2=O)CO)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5", + "cid": 57990, + "name": "Compound_57990", + "mw": 466.59 + }, + { + "smiles": "C(CF)C(C#N)O", + "cid": 57991, + "name": "Compound_57991", + "mw": 103.1 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NO)CC(C(F)(F)Cl)(C(F)(F)Cl)O", + "cid": 57992, + "name": "Compound_57992", + "mw": 334.1 + }, + { + "smiles": "C1=CC(=C(C=C1C(=O)CC(C(F)(F)F)(C(F)(F)F)O)[N+](=O)[O-])Cl", + "cid": 57993, + "name": "Compound_57993", + "mw": 365.61 + }, + { + "smiles": "C1=CC=C(C=C1)C(=O)C(C(C(F)(F)F)(C(F)(F)F)O)Cl", + "cid": 57994, + "name": "Compound_57994", + "mw": 320.62 + }, + { + "smiles": "C1=CC(=CC(=C1)Cl)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", + "cid": 57995, + "name": "Compound_57995", + "mw": 335.63 + }, + { + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(F)(F)F)(C(F)(F)F)Cl", + "cid": 57996, + "name": "Compound_57996", + "mw": 349.61 + }, + { + "smiles": "C1CN(CCC1C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O", + "cid": 57997, + "name": "Compound_57997", + "mw": 517.11 + }, + { + "smiles": "C[N+](C)(CCO)CC(=O)NC1=CC=CC2=C1C=CC=C2NC(=O)C[N+](C)(C)CCO.[Br-].[Br-]", + "cid": 57998, + "name": "Compound_57998", + "mw": 578.35 + }, + { + "smiles": "CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCCC2)C(=O)OCC", + "cid": 58000, + "name": "Compound_58000", + "mw": 374.53 + }, + { + "smiles": "CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 58001, + "name": "Compound_58001", + "mw": 361.92 + }, + { + "smiles": "CCN(CC)CCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", + "cid": 58002, + "name": "Compound_58002", + "mw": 325.46 + }, + { + "smiles": "CCCCC1CCC(CC1)NC(=O)CCC", + "cid": 58003, + "name": "Compound_58003", + "mw": 225.38 + }, + { + "smiles": "C1=CC(C=CC1CCC(C(=O)O)N)N", + "cid": 58004, + "name": "Compound_58004", + "mw": 196.25 + }, + { + "smiles": "CC[N+](C)(CC)CCN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Br-]", + "cid": 58005, + "name": "Compound_58005", + "mw": 406.37 + }, + { + "smiles": "CCC(C)C1=CC=C(C=C1)OC(=O)NC", + "cid": 58007, + "name": "Compound_58007", + "mw": 207.27 + }, + { + "smiles": "CCN(CC)C(C)CC(=O)NC1=C(C=C(C=C1)Cl)Cl", + "cid": 58008, + "name": "Compound_58008", + "mw": 303.23 + }, + { + "smiles": "CC(=O)NCCCCCOC1=CC=C(C=C1)N", + "cid": 58009, + "name": "Compound_58009", + "mw": 236.31 + }, + { + "smiles": "CCOC1=C(C=CC(=C1)N)C(=O)OCCN(C)C", + "cid": 58010, + "name": "Compound_58010", + "mw": 252.31 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)C(=O)OCCN(C)C)N", + "cid": 58011, + "name": "Compound_58011", + "mw": 280.37 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCC[NH+](C)C.[Cl-].[Cl-]", + "cid": 58012, + "name": "Compound_58012", + "mw": 353.29 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(C)C", + "cid": 58013, + "name": "Compound_58013", + "mw": 280.37 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCC[NH+]2CCCCC2.OP(=O)(O)[O-]", + "cid": 58014, + "name": "Compound_58014", + "mw": 432.45 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", + "cid": 58015, + "name": "Compound_58015", + "mw": 334.46 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)SCC[NH+](CC)CC)N.[Cl-]", + "cid": 58016, + "name": "Compound_58016", + "mw": 360.95 + }, + { + "smiles": "CCCCOC1=C(C=C(C=C1)C(=O)SCCN(CC)CC)N", + "cid": 58017, + "name": "Compound_58017", + "mw": 324.49 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)SCC[NH+](CC)CC.[Cl-]", + "cid": 58018, + "name": "Compound_58018", + "mw": 360.95 + }, + { + "smiles": "CCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC", + "cid": 58019, + "name": "Compound_58019", + "mw": 324.49 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)C1=CC(=C(C=C1)Cl)N.[Cl-]", + "cid": 58020, + "name": "Compound_58020", + "mw": 307.22 + }, + { + "smiles": "CCN(CC)CCOC(=O)C1=CC(=C(C=C1)Cl)N", + "cid": 58021, + "name": "Compound_58021", + "mw": 270.76 + }, + { + "smiles": "CC(CCNC1CCCCC1)OC(=O)C2=CC=C(C=C2)N", + "cid": 58022, + "name": "Compound_58022", + "mw": 290.41 + }, + { + "smiles": "CC(COC(=O)C1=CC=C(C=C1)N)[NH2+]C2CCCCC2.C(C(=O)[O-])O", + "cid": 58023, + "name": "Compound_58023", + "mw": 352.43 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=CC=C(C=C1)N.OP(=O)(O)[O-]", + "cid": 58024, + "name": "Compound_58024", + "mw": 348.34 + }, + { + "smiles": "CC[NH+](CC)CCCOC(=O)C1=C(C=C(C=C1)[NH3+])OCC.[Cl-].[Cl-]", + "cid": 58025, + "name": "Compound_58025", + "mw": 367.32 + }, + { + "smiles": "CCN(CC)CCCOC(=O)C1=C(C=C(C=C1)N)OCC", + "cid": 58026, + "name": "Compound_58026", + "mw": 294.4 + }, + { + "smiles": "CCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+]2CCCCC2.[Cl-].[Cl-]", + "cid": 58027, + "name": "Compound_58027", + "mw": 379.33 + }, + { + "smiles": "CCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", + "cid": 58028, + "name": "Compound_58028", + "mw": 306.41 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 58029, + "name": "Compound_58029", + "mw": 372.94 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC", + "cid": 58030, + "name": "Compound_58030", + "mw": 336.48 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCC[NH+]2CCCCC2.[Cl-]", + "cid": 58031, + "name": "Compound_58031", + "mw": 398.98 + }, + { + "smiles": "CCCCCCOC1=C(C=CC(=C1)N)C(=O)OCCCN2CCCCC2", + "cid": 58032, + "name": "Compound_58032", + "mw": 362.51 + }, + { + "smiles": "C1=CC(=C(C=C1N)C(=O)O)C(C(F)(F)F)(C(F)(F)F)O", + "cid": 58033, + "name": "Compound_58033", + "mw": 303.16 + }, + { + "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N)OC", + "cid": 58034, + "name": "Compound_58034", + "mw": 224.26 + }, + { + "smiles": "C1=CC(=C(C=C1O)C=CNC=O)O", + "cid": 58035, + "name": "Compound_58035", + "mw": 179.17 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N(C)C(C)COC1=C(C=C(C=C1C)C)C.[Cl-]", + "cid": 58036, + "name": "Compound_58036", + "mw": 386.96 + }, + { + "smiles": "CCN(CC)CCOC(=O)N(C)C(C)COC1=C(C=C(C=C1C)C)C", + "cid": 58037, + "name": "Compound_58037", + "mw": 350.5 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)NC(C)C1=CC=CC=C1.[Cl-]", + "cid": 58038, + "name": "Compound_58038", + "mw": 300.83 + }, + { + "smiles": "CCN(CC)CCOC(=O)NC(C)C1=CC=CC=C1", + "cid": 58039, + "name": "Compound_58039", + "mw": 264.37 + }, + { + "smiles": "CC(C1=CC=CC=C1)NC(=O)OCC[NH+]2CCCC2.[Cl-]", + "cid": 58040, + "name": "Compound_58040", + "mw": 298.81 + }, + { + "smiles": "CC(C1=CC=CC=C1)NC(=O)OCCN2CCCC2", + "cid": 58041, + "name": "Compound_58041", + "mw": 262.35 + }, + { + "smiles": "CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)[NH+](C)C.[Cl-]", + "cid": 58042, + "name": "Compound_58042", + "mw": 286.8 + }, + { + "smiles": "CN(CCC1=CNC2=C1C=C(C=C2)SC)C(=O)OC", + "cid": 58043, + "name": "Compound_58043", + "mw": 278.38 + }, + { + "smiles": "CCOC(=O)NC1=NC=C(N1C)[N+](=O)[O-]", + "cid": 58044, + "name": "Compound_58044", + "mw": 214.18 + }, + { + "smiles": "CN(C)C=NC1=CC=C(C=C1)OC(=O)N(C)N=O", + "cid": 58045, + "name": "Compound_58045", + "mw": 250.26 + }, + { + "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)N(C)N=O)O)C", + "cid": 58046, + "name": "Compound_58046", + "mw": 266.25 + }, + { + "smiles": "CN(C(=O)OC1=CC=CC=C1C2OCCO2)N=O", + "cid": 58047, + "name": "Compound_58047", + "mw": 252.23 + }, + { + "smiles": "CCSCC1=CC=CC=C1OC(=O)N(C)N=O", + "cid": 58048, + "name": "Compound_58048", + "mw": 254.31 + }, + { + "smiles": "CC(C)(C)OC(=O)N=C1N(CCS1)C", + "cid": 58049, + "name": "Compound_58049", + "mw": 216.31 + }, + { + "smiles": "CC[NH+](CC)CCOC(=O)N(C)C(C)COC1=CC(=CC(=C1)C)C.[Cl-]", + "cid": 58050, + "name": "Compound_58050", + "mw": 372.94 + }, + { + "smiles": "CCN(CC)CCOC(=O)N(C)C(C)COC1=CC(=CC(=C1)C)C", + "cid": 58051, + "name": "Compound_58051", + "mw": 336.48 + }, + { + "smiles": "CC1CCCC[NH+]1CCOC(=O)N(C)C(C)COC2=CC(=CC(=C2)C)C.[Cl-]", + "cid": 58052, + "name": "Compound_58052", + "mw": 398.98 + }, + { + "smiles": "CC1CCCCN1CCOC(=O)N(C)C(C)COC2=CC(=CC(=C2)C)C", + "cid": 58053, + "name": "Compound_58053", + "mw": 362.51 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCC(C)N(C)C(=O)OCC[NH+]2CCCC2)C.[Cl-]", + "cid": 58054, + "name": "Compound_58054", + "mw": 370.92 + }, + { + "smiles": "CC1=CC(=CC(=C1)OCC(C)N(C)C(=O)OCCN2CCCC2)C", + "cid": 58055, + "name": "Compound_58055", + "mw": 334.46 + }, + { + "smiles": "CC[NH+](CC)COC(=O)NC1CC2CC1C=C2.[Cl-]", + "cid": 58056, + "name": "Compound_58056", + "mw": 274.79 + }, + { + "smiles": "CCN(CC)COC(=O)NC1CC2CC1C=C2", + "cid": 58057, + "name": "Compound_58057", + "mw": 238.33 + }, + { + "smiles": "C1CC[NH+](CC1)CCOC(=O)NCCC2=CC=CC=C2.[Cl-]", + "cid": 58058, + "name": "Compound_58058", + "mw": 312.84 + }, + { + "smiles": "C1CCN(CC1)CCOC(=O)NCCC2=CC=CC=C2", + "cid": 58059, + "name": "Compound_58059", + "mw": 276.38 + }, + { + "smiles": "CC(COC1=CC=CC=C1)[NH+](C)CCOC(=O)NC2=CC=CC=C2.[Cl-]", + "cid": 58060, + "name": "Compound_58060", + "mw": 364.87 + }, + { + "smiles": "CC(COC1=CC=CC=C1)N(C)CCOC(=O)NC2=CC=CC=C2", + "cid": 58061, + "name": "Compound_58061", + "mw": 328.41 + }, + { + "smiles": "C1CC[NH+](C1)CCNC(=O)OCC2=CC=CC=C2.[Cl-]", + "cid": 58062, + "name": "Compound_58062", + "mw": 284.79 + }, + { + "smiles": "C1CCN(C1)CCNC(=O)OCC2=CC=CC=C2", + "cid": 58063, + "name": "Compound_58063", + "mw": 248.33 + }, + { + "smiles": "C1CC[NH+](C1)CCNC(=O)OCC2=CC=CC=C2Cl.[Cl-]", + "cid": 58064, + "name": "Compound_58064", + "mw": 319.23 + }, + { + "smiles": "C1CCN(C1)CCNC(=O)OCC2=CC=CC=C2Cl", + "cid": 58065, + "name": "Compound_58065", + "mw": 282.77 + }, + { + "smiles": "CC1=CC(=C(C=C1)COC(=O)NCC[NH+]2CCCC2)C.[Cl-]", + "cid": 58066, + "name": "Compound_58066", + "mw": 312.84 + }, + { + "smiles": "CC1=CC(=C(C=C1)COC(=O)NCCN2CCCC2)C", + "cid": 58067, + "name": "Compound_58067", + "mw": 276.38 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)COC(=O)NCC[NH+]2CCCC2.[Cl-]", + "cid": 58068, + "name": "Compound_58068", + "mw": 312.84 + }, + { + "smiles": "CC1=CC(=C(C=C1)C)COC(=O)NCCN2CCCC2", + "cid": 58069, + "name": "Compound_58069", + "mw": 276.38 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)COC(=O)NCC[NH+]2CCCC2.[Cl-]", + "cid": 58070, + "name": "Compound_58070", + "mw": 312.84 + }, + { + "smiles": "CC1=C(C(=CC=C1)C)COC(=O)NCCN2CCCC2", + "cid": 58071, + "name": "Compound_58071", + "mw": 276.38 + }, + { + "smiles": "CC1=CC=C(C=C1)COC(=O)NCC[NH+]2CCCC2.[Cl-]", + "cid": 58072, + "name": "Compound_58072", + "mw": 298.81 + }, + { + "smiles": "CC1=CC=C(C=C1)COC(=O)NCCN2CCCC2", + "cid": 58073, + "name": "Compound_58073", + "mw": 262.35 + }, + { + "smiles": "C1CC[NH+](C1)CCNC(=O)OCCCC2=CC=CC=C2.[Cl-]", + "cid": 58074, + "name": "Compound_58074", + "mw": 312.84 + }, + { + "smiles": "C1CCN(C1)CCNC(=O)OCCCC2=CC=CC=C2", + "cid": 58075, + "name": "Compound_58075", + "mw": 276.38 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NC(=O)O", + "cid": 58076, + "name": "Compound_58076", + "mw": 329.36 + }, + { + "smiles": "CCCCOC1=CC=CC=C1N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 58077, + "name": "Compound_58077", + "mw": 420.98 + }, + { + "smiles": "CCCCOC1=CC=CC=C1N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", + "cid": 58078, + "name": "Compound_58078", + "mw": 384.52 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OCC[NH+](CC)CC.[Cl-]", + "cid": 58079, + "name": "Compound_58079", + "mw": 420.98 + }, + { + "smiles": "CCCCOC1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OCCN(CC)CC", + "cid": 58080, + "name": "Compound_58080", + "mw": 384.52 + }, + { + "smiles": "C1CC[NH+](C1)CCOC(=O)NC2=CC=CC=C2Cl.[Cl-]", + "cid": 58081, + "name": "Compound_58081", + "mw": 305.21 + }, + { + "smiles": "C1CCN(C1)CCOC(=O)NC2=CC=CC=C2Cl", + "cid": 58082, + "name": "Compound_58082", + "mw": 268.74 + }, + { + "smiles": "C#CC(C1CCCCC1)OC(=O)NC2=CC=CC=C2", + "cid": 58083, + "name": "Compound_58083", + "mw": 257.33 + }, + { + "smiles": "COC(=O)N(C1=CC(=C(C=C1)Cl)Cl)N=O", + "cid": 58084, + "name": "Compound_58084", + "mw": 249.05 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=CC(=C2)F)CCCN3CCN(CC3)C4=CC=CC=C4OC", + "cid": 58085, + "name": "Compound_58085", + "mw": 410.49 + }, + { + "smiles": "CCNN=CC1=NC2=CC=CC=C2C(=C1)C(=O)O", + "cid": 58088, + "name": "Compound_58088", + "mw": 243.27 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN6CC[NH+](CC6)C.[Cl-]", + "cid": 58089, + "name": "Compound_58089", + "mw": 575.18 + }, + { + "smiles": "CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN6CCN(CC6)C", + "cid": 58090, + "name": "Compound_58090", + "mw": 538.72 + }, + { + "smiles": "CCCCC(C=C)(C#CBr)O", + "cid": 58093, + "name": "Compound_58093", + "mw": 217.11 + }, + { + "smiles": "CCNC1C=CC=CC=C1", + "cid": 58094, + "name": "Compound_58094", + "mw": 135.21 + }, + { + "smiles": "C1=CC=C2C=C3C(=CC2=C1)C=CC(=C3N)N", + "cid": 58095, + "name": "Compound_58095", + "mw": 208.26 + }, + { + "smiles": "CCCCCCCCCNNC(=O)C1=NOC(=C1)C", + "cid": 58096, + "name": "Compound_58096", + "mw": 267.37 + }, + { + "smiles": "CCC(C)(C#C)OC(=O)CC1=CC=CC=C1", + "cid": 58097, + "name": "Compound_58097", + "mw": 216.28 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)C[NH+]3CCOCC3)C.[Cl-]", + "cid": 58098, + "name": "Compound_58098", + "mw": 309.79 + }, + { + "smiles": "CC1=C(OC2=C(C1=O)C=C(C=C2)CN3CCOCC3)C", + "cid": 58099, + "name": "Compound_58099", + "mw": 273.33 + }, + { + "smiles": "CC(C)CNC(=O)C(=CC1=CC=CC=C1)NC(=O)C", + "cid": 58100, + "name": "Compound_58100", + "mw": 260.34 + }, + { + "smiles": "CC(=CC1=CC=CC=C1)C(=O)NCC=C", + "cid": 58101, + "name": "Compound_58101", + "mw": 201.27 + }, + { + "smiles": "C1=CC(=CC=C1C=C(C#N)C(=O)N)F", + "cid": 58102, + "name": "Compound_58102", + "mw": 190.18 + }, + { + "smiles": "CC(=CC1=CC(=CC=C1)C(F)(F)F)C(=O)NC2CC2", + "cid": 58103, + "name": "Compound_58103", + "mw": 269.27 + }, + { + "smiles": "C1=CC=C(C=C1)C=C(C(=O)N)F", + "cid": 58106, + "name": "Compound_58106", + "mw": 165.17 + }, + { + "smiles": "CC(=CC1=CC(=CC=C1)C(F)(F)F)C(=O)N", + "cid": 58107, + "name": "Compound_58107", + "mw": 229.2 + }, + { + "smiles": "C1CCN(CC1)NC(=O)C=CC2=CC=CC=C2", + "cid": 58108, + "name": "Compound_58108", + "mw": 230.31 + }, + { + "smiles": "C1=CC=C(C(=C1)C=C(C#N)[N+](=O)[O-])Cl", + "cid": 58125, + "name": "Compound_58125", + "mw": 208.6 + }, + { + "smiles": "CCCCNC1(C2CCC(C2)C1(C)C)C", + "cid": 58126, + "name": "Compound_58126", + "mw": 209.38 + }, + { + "smiles": "CCN(CC)C(C)CC(=O)NC1=CC=C(C=C1)Cl", + "cid": 58127, + "name": "Compound_58127", + "mw": 268.79 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCC2)O.[Br-]", + "cid": 58128, + "name": "Compound_58128", + "mw": 434.46 + }, + { + "smiles": "C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)COS(=O)(=O)O", + "cid": 58130, + "name": "Compound_58130", + "mw": 338.38 + }, + { + "smiles": "CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)C(C)CC2=CC=C(C=C2)OC", + "cid": 58131, + "name": "Compound_58131", + "mw": 417.59 + }, + { + "smiles": "CCN1C(=C(C2=CC=CC=C21)C(=O)C(=O)N(C)C)C", + "cid": 58132, + "name": "Compound_58132", + "mw": 258.32 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCN2C(=O)C=CC2=O", + "cid": 58133, + "name": "Compound_58133", + "mw": 274.32 + }, + { + "smiles": "B1(OC(CC(O1)(C(F)(F)F)C(F)(F)F)C(C)(C)C)OCC", + "cid": 58134, + "name": "Compound_58134", + "mw": 322.05 + }, + { + "smiles": "CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)COC(=O)C)O)OC)O", + "cid": 58135, + "name": "Compound_58135", + "mw": 604.74 + }, + { + "smiles": "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)CO", + "cid": 58136, + "name": "Compound_58136", + "mw": 460.57 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C=C(C#N)C(=C(C#N)C#N)N", + "cid": 58137, + "name": "Compound_58137", + "mw": 263.3 + }, + { + "smiles": "CN(CCCCN(C)CCCl)CCCl", + "cid": 58138, + "name": "Compound_58138", + "mw": 241.21 + }, + { + "smiles": "C[N+](CCCC[N+](C)(CCCl)[O-])(CCCl)[O-]", + "cid": 58139, + "name": "Compound_58139", + "mw": 273.2 + }, + { + "smiles": "C1=COC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 58140, + "name": "Compound_58140", + "mw": 278.15 + }, + { + "smiles": "C1=CC(=CC=C1C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(CC(C(F)(F)F)(C(F)(F)F)O)O", + "cid": 58141, + "name": "Compound_58141", + "mw": 498.26 + }, + { + "smiles": "CC(=O)C(=CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", + "cid": 58142, + "name": "Compound_58142", + "mw": 319.19 + }, + { + "smiles": "CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)OC(=O)NC2=CC(=C(C=C2)Cl)Cl", + "cid": 58143, + "name": "Compound_58143", + "mw": 508.22 + }, + { + "smiles": "CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45", + "cid": 58144, + "name": "Compound_58144", + "mw": 274.37 + }, + { + "smiles": "CC(C)(C)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)Cl)N(C1)C", + "cid": 58145, + "name": "Compound_58145", + "mw": 359.9 + }, + { + "smiles": "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCNCCCCNCCCN", + "cid": 58146, + "name": "Compound_58146", + "mw": 379.55 + }, + { + "smiles": "CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)C)NC(=O)C[N+](C)(CC)CC.[I-].[I-]", + "cid": 58147, + "name": "Compound_58147", + "mw": 632.37 + }, + { + "smiles": "C1CCN(CC1)CC2=NC3=C(N2)C(=O)SC4=CC=CC=C43", + "cid": 58149, + "name": "Compound_58149", + "mw": 299.4 + }, + { + "smiles": "CN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4", + "cid": 58150, + "name": "Compound_58150", + "mw": 313.43 + }, + { + "smiles": "CCCCN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4", + "cid": 58151, + "name": "Compound_58151", + "mw": 355.51 + }, + { + "smiles": "CCCCCCCCCCCCCCCCCCCCCN=CC(=CCCC)CC", + "cid": 58152, + "name": "Compound_58152", + "mw": 419.78 + }, + { + "smiles": "CCCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)C)OC", + "cid": 58153, + "name": "Compound_58153", + "mw": 307.39 + }, + { + "smiles": "CC(=CC(=O)NCC1=CC(=C(C=C1)O)OC)Cl", + "cid": 58154, + "name": "Compound_58154", + "mw": 255.7 + }, + { + "smiles": "CC(=CC(=O)NC1=CC=C(C=C1)O)C", + "cid": 58156, + "name": "Compound_58156", + "mw": 191.23 + }, + { + "smiles": "C1=CC(=CC(=C1)S(=O)(=O)F)C(=O)C=C(C(F)(F)F)C(F)(F)F", + "cid": 58157, + "name": "Compound_58157", + "mw": 350.21 + }, + { + "smiles": "CC#CC(C1CCC1)(C(=O)OC2CCN(CC2)C)O", + "cid": 58158, + "name": "Compound_58158", + "mw": 265.35 + }, + { + "smiles": "CC#CC(C1CCC1)(C(=O)OC2CN3CCC2CC3)O", + "cid": 58159, + "name": "Compound_58159", + "mw": 277.36 + }, + { + "smiles": "CCC1C(C(C1OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C)C)N4CCCCC4", + "cid": 58160, + "name": "Compound_58160", + "mw": 421.58 + }, + { + "smiles": "C1CC2=C(CC3C1O3)C=C4C=CC5=C6C4=C2C=CC6=CC=C5", + "cid": 58161, + "name": "Compound_58161", + "mw": 284.36 + }, + { + "smiles": "CCOC1=CC=C(C=C1)N(CCN(C)C)C(=O)C2=CC=CC=C2", + "cid": 58163, + "name": "Compound_58163", + "mw": 312.41 + }, + { + "smiles": "CC[NH+](CC)CCCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N.[Cl-]", + "cid": 58164, + "name": "Compound_58164", + "mw": 375.94 + }, + { + "smiles": "CCN(CC)CCCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N", + "cid": 58165, + "name": "Compound_58165", + "mw": 339.48 + }, + { + "smiles": "C1CCCC(CC1)NC(=O)OC#CC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F", + "cid": 58166, + "name": "Compound_58166", + "mw": 383.44 + }, + { + "smiles": "C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl", + "cid": 58167, + "name": "Compound_58167", + "mw": 413.81 + }, + { + "smiles": "C1CC1C(CC2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O", + "cid": 58168, + "name": "Compound_58168", + "mw": 315.41 + }, + { + "smiles": "C1CC1[NH2+]C2CCC3C2C3.C(=O)(C(=O)[O-])O", + "cid": 58169, + "name": "Compound_58169", + "mw": 227.26 + }, + { + "smiles": "C1CC1NC2CCC3C2C3", + "cid": 58170, + "name": "Compound_58170", + "mw": 137.23 + }, + { + "smiles": "C1COC(=N1)NC2CC2C3=CC=CC=C3", + "cid": 58171, + "name": "Compound_58171", + "mw": 202.26 + }, + { + "smiles": "CC1=C(C(=C(C=C1CC=C)C(C)C)O)C(=O)O", + "cid": 58172, + "name": "Compound_58172", + "mw": 234.29 + }, + { + "smiles": "CC1=C(C(=C(C=C1CC=C)C(C)C)O)C(=O)OCC=C", + "cid": 58173, + "name": "Compound_58173", + "mw": 274.36 + }, + { + "smiles": "CN1CCN(CC1)C(=O)CCCCCCCCC(=O)N2CCN(CC2)C", + "cid": 58174, + "name": "Compound_58174", + "mw": 366.55 + }, + { + "smiles": "CN1C2CCCC1CN(C2)CC3=CC=CC=C3.Cl.Cl", + "cid": 58175, + "name": "Compound_58175", + "mw": 303.28 + }, + { + "smiles": "CN1C2CCCC1CN(C2)CC3=CC=CC=C3", + "cid": 58176, + "name": "Compound_58176", + "mw": 230.36 + }, + { + "smiles": "CCCCC(C1=CC=CC=C1)SCCN(C)C", + "cid": 58177, + "name": "Compound_58177", + "mw": 251.44 + }, + { + "smiles": "CCCCC1(C(=O)NC(=O)NC1=O)CCN2CCCCC2", + "cid": 58178, + "name": "Compound_58178", + "mw": 295.38 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)CNNC(=O)C2=CC=NC=C2", + "cid": 58179, + "name": "Compound_58179", + "mw": 270.34 + }, + { + "smiles": "CC(CC1=CC=CC=C1OC)[NH2+]CC2=CC=CO2.[Cl-]", + "cid": 58180, + "name": "Compound_58180", + "mw": 281.78 + }, + { + "smiles": "CC(CC1=CC=CC=C1OC)NCC2=CC=CO2", + "cid": 58181, + "name": "Compound_58181", + "mw": 245.32 + }, + { + "smiles": "COC1=CC=CC=C1CCC[NH2+]CC2=CC=CO2.[Cl-]", + "cid": 58182, + "name": "Compound_58182", + "mw": 281.78 + }, + { + "smiles": "COC1=CC=CC=C1CCCNCC2=CC=CO2", + "cid": 58183, + "name": "Compound_58183", + "mw": 245.32 + }, + { + "smiles": "C1CCC(CC1)[NH+](CC(CCl)Cl)C2CCCCC2.[Cl-]", + "cid": 58184, + "name": "Compound_58184", + "mw": 328.76 + }, + { + "smiles": "C1CCC(CC1)N(CC(CCl)Cl)C2CCCCC2", + "cid": 58185, + "name": "Compound_58185", + "mw": 292.29 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCNC(=O)CC#N", + "cid": 58186, + "name": "Compound_58186", + "mw": 261.32 + }, + { + "smiles": "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CS)C(=O)O)Cl", + "cid": 58187, + "name": "Compound_58187", + "mw": 359.79 + }, + { + "smiles": "CC(CN1C(=O)CCC2=C1C=C(C=C2)O)[NH+](C)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 58188, + "name": "Compound_58188", + "mw": 428.49 + }, + { + "smiles": "CC(CN1C(=O)CCC2=C1C=C(C=C2)O)N(C)CCC3=CC=CC=C3", + "cid": 58189, + "name": "Compound_58189", + "mw": 338.45 + }, + { + "smiles": "C1=CC=C(C=C1)C[NH+](CC2=CC=CC=C2)CC(CCl)Cl.[Cl-]", + "cid": 58190, + "name": "Compound_58190", + "mw": 344.71 + }, + { + "smiles": "C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(CCl)Cl", + "cid": 58191, + "name": "Compound_58191", + "mw": 308.25 + }, + { + "smiles": "COC1=CC(=CC(=C1OC)OC)C[NH2+]CC2=CC(=C(C(=C2)OC)OC)OC.[Cl-]", + "cid": 58192, + "name": "Compound_58192", + "mw": 413.9 + }, + { + "smiles": "CCCC[NH+](CCCC)CC(CCl)Cl.[Cl-]", + "cid": 58193, + "name": "Compound_58193", + "mw": 276.68 + }, + { + "smiles": "CCCCN(CCCC)CC(CCl)Cl", + "cid": 58194, + "name": "Compound_58194", + "mw": 240.22 + }, + { + "smiles": "CCCCN(CCCC)CCCC1=CC=C(C=C1)COC2=CC=CC=C2", + "cid": 58195, + "name": "Compound_58195", + "mw": 353.55 + }, + { + "smiles": "CCCC(=O)N(C1=CCC2=C3C1CCNC3=CCC2)C(=O)CCC", + "cid": 58196, + "name": "Compound_58196", + "mw": 328.46 + }, + { + "smiles": "C(CF)[NH2+]CCBr.[Cl-]", + "cid": 58197, + "name": "Compound_58197", + "mw": 206.49 + }, + { + "smiles": "C(CF)NCCBr", + "cid": 58198, + "name": "Compound_58198", + "mw": 170.02 + }, + { + "smiles": "C1CC2CC1C3C2C4CC3C(C4CN)CCCN", + "cid": 58199, + "name": "Compound_58199", + "mw": 248.41 + }, + { + "smiles": "CC(COC1=CC=CC=C1)C(=O)OCCN2CCO[Si](OCC2)(C)C", + "cid": 58200, + "name": "Compound_58200", + "mw": 367.52 + }, + { + "smiles": "CC1C[NH+](CCC12OCCO2)C3(CCCCC3)C4=CC=CC=C4.[Br-]", + "cid": 58201, + "name": "Compound_58201", + "mw": 396.37 + }, + { + "smiles": "CC1CN(CCC12OCCO2)C3(CCCCC3)C4=CC=CC=C4", + "cid": 58202, + "name": "Compound_58202", + "mw": 315.46 + }, + { + "smiles": "CC1(CC2(CC3(C1)OCCS3)OCCS2)C", + "cid": 58203, + "name": "Compound_58203", + "mw": 260.42 + }, + { + "smiles": "CC1CC(OC(O1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F", + "cid": 58204, + "name": "Compound_58204", + "mw": 374.12 + }, + { + "smiles": "CC1CCC2=C1N=C3CCC(C3=N2)C", + "cid": 58205, + "name": "Compound_58205", + "mw": 188.27 + }, + { + "smiles": "CC1=NC(=NC(=N1)OC)CNC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC", + "cid": 58206, + "name": "Compound_58206", + "mw": 395.4 + }, + { + "smiles": "CCN(CCCC1=CC=C(C=C1)COC2=CC=CC=C2)CCO", + "cid": 58207, + "name": "Compound_58207", + "mw": 313.44 + }, + { + "smiles": "CCN(CCO)CC1(CCCCC1)C2=CC=CC=C2", + "cid": 58208, + "name": "Compound_58208", + "mw": 261.41 + }, + { + "smiles": "CC(N1C=CC2=CC=CC=C21)OCCO", + "cid": 58209, + "name": "Compound_58209", + "mw": 205.26 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)C3=CC=CC=C3", + "cid": 58210, + "name": "Compound_58210", + "mw": 427.47 + }, + { + "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCC(=O)O", + "cid": 58211, + "name": "Compound_58211", + "mw": 347.33 + }, + { + "smiles": "CN(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)C(F)(F)F)O", + "cid": 58212, + "name": "Compound_58212", + "mw": 434.5 + }, + { + "smiles": "C1CC2CC(CC(C1)N2CCCC(=O)C3=CC=C(C=C3)F)(C4=CC=CC=C4)O", + "cid": 58213, + "name": "Compound_58213", + "mw": 381.49 + }, + { + "smiles": "C1CN(CC=C1N2CCC3=CC=CC=C32)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 58214, + "name": "Compound_58214", + "mw": 364.46 + }, + { + "smiles": "CN(CCCC(=O)C1=CC=C(C=C1)F)CN2CCC3=C(C2)NC4=CC=CC=C34", + "cid": 58216, + "name": "Compound_58216", + "mw": 379.48 + }, + { + "smiles": "C1CCC2CC3(CCC2C1)CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]", + "cid": 58217, + "name": "Compound_58217", + "mw": 408.0 + }, + { + "smiles": "C1CCC2CC3(CCC2C1)CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F", + "cid": 58218, + "name": "Compound_58218", + "mw": 371.54 + }, + { + "smiles": "C1CN(CCC1O)C2=CC=C(C=C2)C(=O)CCCN3CCC(CC3)(C4=CC(=CC=C4)C(F)(F)F)O", + "cid": 58219, + "name": "Compound_58219", + "mw": 490.57 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NN=C(CC(C(F)(F)F)(C(F)(F)F)O)C2=CC=CC=C2)CC(C(F)(F)F)(C(F)(F)F)O", + "cid": 58220, + "name": "Compound_58220", + "mw": 568.36 + }, + { + "smiles": "C1=CC=C(C=C1)C(=NO)CC(C(F)(F)F)(C(F)(F)F)O", + "cid": 58221, + "name": "Compound_58221", + "mw": 301.19 + }, + { + "smiles": "CC1=CC(=C(C(=C1)C)C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C", + "cid": 58222, + "name": "Compound_58222", + "mw": 328.25 + }, + { + "smiles": "CC12CCC(C1(C)C[NH+](CCCl)CCCl)CC2=O.[Cl-]", + "cid": 58223, + "name": "Compound_58223", + "mw": 328.71 + }, + { + "smiles": "CC12CCC(C1(C)CN(CCCl)CCCl)CC2=O", + "cid": 58224, + "name": "Compound_58224", + "mw": 292.25 + }, + { + "smiles": "CC12CCC(C1(C)C[N+](CCCl)(CCCl)O)CC2=O.[Cl-]", + "cid": 58225, + "name": "Compound_58225", + "mw": 344.71 + }, + { + "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)[NH+](C)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])O", + "cid": 58227, + "name": "Compound_58227", + "mw": 412.49 + }, + { + "smiles": "CC(CN1C(=O)CCC2=CC=CC=C21)N(C)CCC3=CC=CC=C3", + "cid": 58228, + "name": "Compound_58228", + "mw": 322.45 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4(C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)C(CC2O)OC)OC)COC", + "cid": 58229, + "name": "Compound_58229", + "mw": 647.76 + }, + { + "smiles": "CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=C(C=C7)OC)OCC)O)OC)O)C(CC2O)OC)OC)COC", + "cid": 58230, + "name": "Compound_58230", + "mw": 661.79 + }, + { + "smiles": "C1=CC=C(C=C1)COC2=CC=C(C=C2)CCCNCCO", + "cid": 58231, + "name": "Compound_58231", + "mw": 285.39 + }, + { + "smiles": "C1=CC(=CC=C1C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(=O)CC(C(F)(F)F)(C(F)(F)F)O", + "cid": 58232, + "name": "Compound_58232", + "mw": 496.24 + }, + { + "smiles": "CC1CC2=C(CCNC(CN1)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2", + "cid": 58233, + "name": "Compound_58233", + "mw": 407.53 + }, + { + "smiles": "CC(C(CCl)S)S", + "cid": 58234, + "name": "Compound_58234", + "mw": 156.7 + }, + { + "smiles": "CC(C(CS)S)Cl", + "cid": 58235, + "name": "Compound_58235", + "mw": 156.7 + }, + { + "smiles": "CC(C[NH+](C)CC(C)Cl)Cl.[Cl-]", + "cid": 58236, + "name": "Compound_58236", + "mw": 220.57 + }, + { + "smiles": "CC(CN(C)CC(C)Cl)Cl", + "cid": 58237, + "name": "Compound_58237", + "mw": 184.11 + }, + { + "smiles": "CCN(CC)CCNC1=C(C=C(C=C1C)C)C", + "cid": 58238, + "name": "Compound_58238", + "mw": 234.39 + }, + { + "smiles": "C1=CC(=CC=C1N)OCCCCCNC(=O)C(Cl)Cl", + "cid": 58239, + "name": "Compound_58239", + "mw": 305.2 + }, + { + "smiles": "CN(C)CCC(C1=CNC2=CC=CC=C21)O", + "cid": 58240, + "name": "Compound_58240", + "mw": 218.3 + }, + { + "smiles": "CC1=C(C=C(C=C1)C(C)C)NC2=NCCO2", + "cid": 58241, + "name": "Compound_58241", + "mw": 218.3 + }, + { + "smiles": "CCOC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1", + "cid": 58242, + "name": "Compound_58242", + "mw": 250.3 + }, + { + "smiles": "CCC1(OCC(O1)CO)C2=CC=C(C=C2)OC", + "cid": 58243, + "name": "Compound_58243", + "mw": 238.28 + }, + { + "smiles": "CCC1CCN(CC1)CC2=CNC3=CC=CC=C32", + "cid": 58244, + "name": "Compound_58244", + "mw": 242.37 + }, + { + "smiles": "CC[N+](CC)(CC)CCCCCCS(=O)(=O)CCCCCC[N+](CC)(CC)CC.[I-].[I-]", + "cid": 58245, + "name": "Compound_58245", + "mw": 688.58 + }, + { + "smiles": "CC[N+](CC)(CC)CC(COC1=CC=C(C=C1)OCC(C[N+](CC)(CC)CC)O)O.[I-].[I-]", + "cid": 58247, + "name": "Compound_58247", + "mw": 680.45 + }, + { + "smiles": "CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O", + "cid": 58249, + "name": "Compound_58249", + "mw": 534.69 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCCCC2)O.[Br-]", + "cid": 58250, + "name": "Compound_58250", + "mw": 462.51 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)CC(C1CCCCC1)C(C2CCCCC2)O.[Br-]", + "cid": 58252, + "name": "Compound_58252", + "mw": 462.51 + }, + { + "smiles": "C1COC(=N1)NC2C3=CC=CC=C3C4=CC=CC=C24", + "cid": 58254, + "name": "Compound_58254", + "mw": 250.3 + }, + { + "smiles": "CC1=C(C=CC(=C1)C(C)N)OC2CCCCC2", + "cid": 58255, + "name": "Compound_58255", + "mw": 233.35 + }, + { + "smiles": "CC[N+](C)(CC)CCOC(=O)C1(CCC1)SC2=CC=CC=C2.[I-]", + "cid": 58256, + "name": "Compound_58256", + "mw": 449.4 + }, + { + "smiles": "CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F", + "cid": 58258, + "name": "Compound_58258", + "mw": 363.41 + }, + { + "smiles": "C1CC2CCCC(C1)[NH+]2CCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Cl-]", + "cid": 58259, + "name": "Compound_58259", + "mw": 415.96 + }, + { + "smiles": "C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)N=[N+]=[N-]", + "cid": 58260, + "name": "Compound_58260", + "mw": 221.22 + }, + { + "smiles": "C=C(CNC=O)Br", + "cid": 58262, + "name": "Compound_58262", + "mw": 164.0 + } +] \ No newline at end of file