ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942447 | COc1cc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)on1 | [C][O][C][C][=C][Branch2][Ring1][=Branch2][C][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][O][N][=Ring2][Ring1][Ring1] | c18ccc(F)c(Cl)c1.c13cc6on1.C578.C17CC1.CO3.C46.N45 |
CHEMBL4942448 | CN1CCC(CCNS(=O)(=O)CC2CCCC2)CC1 | [C][N][C][C][C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | CN1CCC5CC1.S4(=O)(=O)C6.C16CCCC1.C5C3.N34 |
CHEMBL4942449 | CCS(=O)(=O)N1CCCC(C(=O)N2c3ccccc3CC2C)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14c2ccccc2CC1C.N15CCCC6C1.CCS5(=O)=O.C46=O |
CHEMBL1371979 | CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1] | c16c7n8c2ccc(O)cc12.N15CCOCC1.c18ccccc1.C36=O.CC4.O34.C57 |
CHEMBL1365948 | COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch2] | c16ccc(C=9)cc1.c1%10ccccc17.C=9(C#N)C3=O.C5C4=O.CO6.O35.N48.C8%10.O7C |
CHEMBL1365949 | O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | O=S4(=O)c1ccc(S5(=O)=O)cc1.N15CCCc2ccccc21.C16CC1.N46 |
CHEMBL1365950 | CC(C)n1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][Ring2][Ring1][=Branch2] | n17c(=N)c6cc2c(=O)n3ccccc3nc21.C15CCCCC1.CC7C.C46=O.N45 |
CHEMBL1365951 | COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3cc(C)ccc3F)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][... | C19CC=CC2C1C(=O)N6C28.c18cc(C)ccc1F.c15ccc%10cc1.c1%10cccc9c1.c17ccccc1.CO5.C67 |
CHEMBL1365952 | CCCCOC(=O)c1ccc(OC(=O)N2CCOCC2)cc1 | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc7cc1.N15CCOCC1.CCCC6.C38=O.C45=O.O36.O47 |
CHEMBL1365953 | O=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCCc1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CCS(=O)(=O)C4.c14cccc(Cl)c1.c15ccccc1.C3C5.N23 |
CHEMBL1365954 | CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=Ring1][=C][C] | c17sc6cc1C.N6C(=S)N4.C37=O.C48=O.C18CC1.CC5.O35 |
CHEMBL4942525 | c1ccc2oc(CN3CCN(c4nccs4)CC3)nc2c1 | [C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2oc7nc2c1.N15CCN6CC1.c16nccs1.C57 |
CHEMBL4942526 | C[C@@H](C(=O)N1CCN(c2ccccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 | [C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][#C] | n15c2ccccc2c2cnn(C)c(=O)c21.N13CCN4CC1.c14ccccn1.CC5C3=O |
CHEMBL4942527 | O=C1CN(C(=O)c2ccc3c(ccn3Cc3ccccc3)c2)CCN1 | [O][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][N][Ring2][Ring1][Branch2] | c15ccc2c(ccn26)c1.O=C1CN4CCN1.c17ccccc1.C45=O.C67 |
CHEMBL4942528 | CC(C)N1CCN(C[C@]2(O)CCCN(CC3CCCCC3)C2=O)CC1 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][C@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O][C][C][Ring2][Ring1][=Branch1] | C17(O)CCCN6C1=O.N14CCN5CC1.C18CCCCC1.CC4C.C57.C68 |
CHEMBL4942529 | COc1ccc(CNC(=O)c2noc3c2CCc2ccccc2-3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c17noc2c1CCc1ccccc1-2.c15ccc8cc1.C47=O.CO5.C68.N46 |
CHEMBL4942531 | COc1ccccc1Nc1ccccc1C(=O)N(C)c1nncs1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][S][Ring1][Branch1] | c13ccccc15.c16ccccc17.c14nncs1.C27=O.N24C.CO3.N56 |
CHEMBL1367659 | CCc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][N][C][Ring1][Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Ring2][Ring1][=C] | N14CCn2c1nc1c2c(=O)n6c(=O)n1C.c17ccc4cc1.C=5c1ccccc1.C6C=5.CC7 |
CHEMBL1367784 | Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCC(C)O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=N][C][N][C][C][Branch1][C][C][O] | c16ccc(F)cc1F.Cc1ccccc17.c17nn6cc15.C4C(C)O.C35.N34 |
CHEMBL4942588 | O=S(=O)(CCC1CCCO1)NC1CCN(CC2CCCC2)C1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | O=S4(=O)CC6.C15CCN3C1.C16CCCO1.C17CCCC1.N45.C37 |
CHEMBL4942589 | CC1CCCC(OCC(=O)NCCC(=O)N2CCCCCC2)C1 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | CC1CCCC6C1.N14CCCCCC1.C7CC4=O.C5C3=O.O56.N37 |
CHEMBL4942590 | CCn1nc(CNC(=O)COC[C@H]2CCCO2)c2ccccc21 | [C][C][N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n17nc9c2ccccc21.C18CCCO1.C3(=O)C4.CC7.C69.N36.O45.C58 |
CHEMBL4942591 | O=C(c1csc(-c2cccs2)n1)N1CCc2sccc2[C@H]1c1ccccc1 | [O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2sccc2C1c1ccccc1.c14csc5n1.c15cccs1.O=C34 |
CHEMBL4942592 | O=C(O)c1ccccc1CCC(=O)N1CC(c2ccccc2)C2CCCC21 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][Ring1][=C] | N13CC6C2CCCC21.c14ccccc15.c16ccccc1.C5CC3=O.O=C4O |
CHEMBL4942593 | COc1c(C)cnc(CN2CCN(Cc3ccc(C)o3)[C@@H](CCO)C2)c1C | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][S][=C][Ring2][Ring1][Branch2][C] | c14c(C)cnc8c1C.N15CCN6C7C1.c19ccc(C)o1.C7CO.CO4.C58.C69 |
CHEMBL1367787 | COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][S] | c16ccc%12cc1.c14ccccc1.c1%10cnccn1.C7%12C3=O.c1%11ccco1.N579.C5%10=O.CO6.N38.C84.C9%11 |
CHEMBL1367788 | O=C(Nc1ccc2c(c1)oc1ccccc12)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2c(c1)oc1ccccc12.N14CCOCC1.O=C34.N35 |
CHEMBL1367789 | Cc1noc(C)c1-c1nccc(N2CCN(C)CC2)n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][=N] | Cc1noc(C)c14.c14nccc3n1.N13CCN(C)CC1 |
CHEMBL1367790 | COc1cccc2c(S)c(CCC(C)=O)c(C)nc12 | [C][O][C][=C][C][=C][C][=C][Branch1][C][S][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][=C][Branch1][C][C][N][=C][Ring1][P][Ring1][=N] | c13cccc2c(S)c4c(C)nc12.C4CC(C)=O.CO3 |
CHEMBL1367791 | CCn1c(S)nnc1-c1csc2c1CCCC2 | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c14csc2c1CCCC2.n13c4nnc1S.CC3 |
CHEMBL1369711 | O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 | [O][=C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][Ring1][#C][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | O=C1NC(=O)N5C(=O)C1=4.C=4c1ccc3cc1.c15cccc(F)c1.N13CCOCC1 |
CHEMBL1369712 | CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(F)cc4)CC3)c2oc1=O | [C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O][C][Ring2][Ring1][#Branch2][=O] | c17c(C)c2ccc(O)c8c2oc1=O.N15CCN6CC1.c16ccc(F)cc1.CC7.C58 |
CHEMBL1369713 | O=C1N=C2SCCN2/C1=C\c1ccc(Cl)cc1 | [O][=C][N][=C][S][C][C][N][Ring1][Branch1][/C][Ring1][Branch2][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1N=C2SCCN2C1=3.C=3c1ccc(Cl)cc1 |
CHEMBL1369886 | Cc1ccc(Nc2ncccc2C(=O)NCc2cccs2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c(C)c1.c15ncccc17.c18cccs1.C37=O.N56.N34.C48 |
CHEMBL4942709 | Cc1ccc(C(=O)Nc2ccc3c(c2)cc(C(=O)NCc2ccncc2)n3Cc2cccc(F)c2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring2][C] | c17ccc2c(c1)cc8n2%10.Cc1ccc9cc1C.c1%12cccc(F)c1.c1%11ccncc1.C49=O.C58=O.N47.N56.C6%11.C%10%12 |
CHEMBL4942710 | Cn1cncc1[C@H]1C[C@@H]1NC(=O)c1ccn(CC(F)(F)F)n1 | [C][N][C][=N][C][=C][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2] | Cn1cncc16.c14ccn5n1.C5C(F)(F)F.C16CC13.C24=O.N23 |
CHEMBL4942711 | Cn1nc(C2CCC2)cc1NC(=O)NCc1ccsc1 | [C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1] | Cn1nc8cc16.c17ccsc1.C18CCC1.C34=O.N36.N45.C57 |
CHEMBL4942712 | O=C(NCC[C@H]1CCCN1)c1cn(C(c2ccccc2)c2ccccc2)nn1 | [O][=C][Branch1][O][N][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | c15cn6nn1.c18ccccc1.c19ccccc1.C17CCCN1.O=C35.C4C7.C689.N34 |
CHEMBL1369887 | CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring2][Ring1][N] | n17cc6c(=O)c2cc(S5(=O)=O)ccc21.c18ccc(C)cc1.C36=O.N5(C)C.CC7.N34.C48 |
CHEMBL1369888 | CCOc1ccc(CCNS(=O)(=O)c2c[nH]cn2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][P][O][C][C] | c15ccc9cc16.S8(=O)(=O)c1c[nH]cn1.C9C7.CC3.O35.N78.O46.C4C |
CHEMBL1369889 | COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C)cc1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccc2c(c1)OCC(=O)N2C6.c16ccc(C)cc1.C4C3=O.CO4.N35 |
CHEMBL1369890 | COc1cccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C] | n19c(=O)oc2cc(S8(=O)=O)ccc21.c16cccc%10c1.N18CCC(C)CC1.C5(=O)C9.CO6.C7%10.N57 |
CHEMBL4942795 | Cc1cccc([C@@H](C)CNC(=O)N(CC(=O)O)C(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.C7(C)C4.C5C(=O)O.C23=O.N356.C6(C)C.N24 |
CHEMBL4942796 | CN(Cc1cc(-c2ccccc2)[nH]n1)C(=O)c1cc(C2CC2)[nH]n1 | [C][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c16cc8[nH]n1.c18ccccc1.c15cc7[nH]n1.CN34.C35=O.C17CC1.C46 |
CHEMBL4942797 | O=C1C(NC(CO)c2ccccc2)CCN1c1c(F)cccc1F | [O][=C][C][Branch1][#C][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.O=C1C4CCN16.c15ccccc1.C35CO.N34 |
CHEMBL4942798 | C[C@@H](CC#N)N1CCC(c2ccsc2)CC1 | [C][C@@H1][Branch1][Ring2][C][C][#N][N][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O] | N13CCC4CC1.CC3CC#N.c14ccsc1 |
CHEMBL4942799 | COc1ccc(-c2cc(N3CCOCC3)ncn2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.c17cc6ncn1.N16CCOCC1.CO4.O5C |
CHEMBL1372042 | CCc1ccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch2] | N16C(=O)C(=O)N7C1=O.c18ccc5cc1.c19ccccc1.C4(=O)C6.CC8.N45.C79 |
CHEMBL1372043 | Cc1cc(=O)oc2c(OS(C)(=O)=O)c(OS(C)(=O)=O)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S] | Cc1cc(=O)oc2c3c4ccc12.O3S(C)(=O)=O.O4S(C)(=O)=O |
CHEMBL1372045 | Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.Cc1noc(C)c15.C35=O.N34 |
CHEMBL1372055 | Cc1cc(C)cc(NCCC#N)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][N][C][C][C][#N][=C][Ring1][N] | Cc1cc3cc(C)c1.C2CC#N.N23 |
CHEMBL1372056 | Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O] | S6(=O)(=O)c1cccc2nsnc12.Cc1cccc7c1.C18CCN6CC1.C58=O.N57 |
CHEMBL1365827 | COc1cc(N2Cc3ccccc3C2)ccc1C=O | [C][O][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][C][=O] | c14cc5ccc1C=O.N15Cc2ccccc2C1.CO4 |
CHEMBL1365828 | c1csc(-c2cnc3n2CCCC3)c1 | [C][=C][S][C][Branch1][=C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C] | c14cnc2n1CCCC2.c1csc4c1 |
CHEMBL1365829 | CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.c15ccccc1.CC2C.N234.C35 |
CHEMBL1365830 | Cc1ccc(CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2Cl)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2] | c16ccc(Cl)cc1Cl.Cc1ccc8cc1.c17ccco1.N345.C36=O.C48.C57 |
CHEMBL1365956 | CCOC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1] | c1%11ccc7c8c1.C1%10CCN9CC1.c1%12ccccc1.C4%10=O.CC5.O45.C9%11.O67.C6%12.O8C |
CHEMBL1365957 | CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N16Cc2ccccc2CC18.c17ccc(C)cc1.CCS6(=O)=O.C5C4=O.C38=O.O35.N47 |
CHEMBL4942973 | CNC(=O)NC(=O)[C@H](C)Nc1cc(C)c(Cl)cc1OC | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C] | c17cc(C)c(Cl)cc15.C4(=O)C6C.C23=O.CN2.N34.N67.O5C |
CHEMBL4942974 | Cc1cccc(NC(=O)N2CCN(CCn3c(C)nc4cccnc43)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O][C] | n19c(C)nc2cccnc21.Cc1cccc8c1C.N16CCN7CC1.C56=O.C7C9.N58 |
CHEMBL4942975 | Cc1nc(-c2ccco2)ccc1C(=O)N1CCN(CCO)CC1 | [C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | Cc1nc6ccc15.N13CCN4CC1.c16ccco1.C35=O.C4CO |
CHEMBL4942976 | COC(=O)c1ccccc1N(C(=O)c1ccnn1C)C1CCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Ring2] | c17ccccc14.c16ccnn1C.C15CCC1.C27=O.N345.C36=O.CO2 |
CHEMBL4942977 | CCC(CC)N(CC)C(=O)c1ccc(C(=O)O)cc1F | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][F] | c15ccc6cc1F.CCC3CC.N234.C25=O.C6(=O)O.C4C |
CHEMBL1367797 | CCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2 | [C][C][C][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c14nc3c(C#N)c2c1CSC(C)(C)C2.N13CCNCC1.CC4 |
CHEMBL1367798 | Cc1ccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | C15C2=C(CCCC2=O)N=C2c3ccccc3C(=O)C21.Cc1ccc5cc1 |
CHEMBL1367799 | CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccco1 | [C][N][Branch1][C][C][C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Cl][C][=C][C][=C][O][Ring1][Branch1] | c18cc(S7(=O)=O)ccc1Cl.c1%10ccccc1.c19ccco1.C49C5.CN4C.C38=O.N67C.N35.C6%10 |
CHEMBL1367800 | Cn1ncc(Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring1][S] | C126CC3CC(CC(C3)C1)C2.Cn1ncc(Cl)c17.N15CCN6CC1.C57=O |
CHEMBL4943050 | O=C(NCc1nccs1)C1CCC2CCCCN21 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][Ring1][=Branch2] | C15CCC2CCCCN12.c16nccs1.O=C35.N34.C46 |
CHEMBL4943051 | O=S(=O)(C1COC1)N1CC(C2CC2)C1C1CC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | N13CC(C2CC2)C14.O=S3(=O)C1COC1.C14CC1 |
CHEMBL4943052 | CC(C)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@]2(CNC(=O)C2)C1 | [C][C][Branch1][C][C][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][C@][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCC2(CNC(=O)C2)C1.n16c4nnc15.N13CCCC1.CC(C)C6.C35=O |
CHEMBL4943053 | COCCn1ccc(NC(=O)C(=O)NCCCc2c[nH]c3ccccc23)n1 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c1%10c[nH]c2ccccc12.n19ccc8n1.C4(=O)C5=O.C7CC%10.C6C9.CO6.N48.N57 |
CHEMBL4943054 | CC1CCN(C(=O)c2ccccc2N2CCC(NC(=O)c3ccccc3)CC2)CC1 | [C][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=N] | CC1CCN4CC1.c18ccccc16.N16CCC7CC1.c19ccccc1.C48=O.C59=O.N57 |
CHEMBL4943055 | N#Cc1ccc(N2CCCC(NC(=O)C3CCC(F)(F)C3)C2)c(F)c1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][S][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc5c(F)c1.N15CCCC6C1.C17CCC(F)(F)C1.C47=O.N46 |
CHEMBL4943056 | Cc1c(N[C@@H](C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][C][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | Cc1c4c(=O)n6n1C.c15cc(Cl)ccc1O.c16ccccc1.C35C.N34 |
CHEMBL4943057 | COC(=O)c1cc(NCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][P][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][S] | c15cc%13cc7c1.c1%14ccc6cc1.c1%15ccc%11cc1.C%12C9=O.C45=O.C%106=O.C87=O.CO4.N%12%13.N9%14.N%10%15.O%11C.O8C |
CHEMBL4943058 | O=C(COc1cccc(-n2cncn2)c1)N[C@H](c1ccccc1)C1CC1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cccc9c1.c18ccccc1.n19cncn1.O=C3C4.C678.C17CC1.O45.N36 |
CHEMBL4943059 | O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2 | [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2] | c13nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2.O=C1CCC(=O)N13 |
CHEMBL4943060 | Cc1nn(C(=O)CCCC(=O)N2CCC(Cc3nncn3C)CC2)c2ccccc12 | [C][C][=N][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1] | Cc1nn(C(=O)CCCC4=O)c2ccccc12.N14CCC6CC1.c15nncn1C.C56 |
CHEMBL1367801 | Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S][Ring1][P] | Cc1cc5nc2ccc7cc12.c16cccc8c1.c19ccc(Cl)cc1.C8(F)(F)F.C4(=O)C9.N56.N47 |
CHEMBL1367938 | CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] | S3(=O)(=O)c1cccc2nsnc12.c15ccccc14.CC5=O.N34 |
CHEMBL1367939 | CN1CCN(CCC(=O)OC2CC3CCC(C2)N3C)CC1 | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] | C15CC2CCC(C1)N2C.CN1CCN6CC1.C6CC4=O.O45 |
CHEMBL1367940 | O=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21 | [O][=C][C][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] | O=C1C2=C(Nc3ccccc3SC25)c2ccccc21.c15ccccc14.C4(F)(F)F |
CHEMBL4943119 | COc1ccc(OC)c(S(=O)(=O)N2CCCCCCC2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c13ccc4c(S5(=O)=O)c1.N15CCCCCCC1.CO3.O4C |
CHEMBL4943120 | COCCc1nc(CNC(=O)[C@@]2(C)CC[C@@H](C(=O)N(C)C)C2(C)C)no1 | [C][O][C][C][C][=N][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][Branch1][C][C][C][=N][O][Ring2][Ring1][=Branch1] | C17(C)CCC8C1(C)C.c19nc%10no1.C5C9.C37=O.C48=O.N4(C)C.CO5.C6%10.N36 |
CHEMBL4943121 | CCn1cnc2c(c1=O)CCN([C@H]1CCN(c3cc(OC)cc(OC)c3)C1=O)C2 | [C][C][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][N][Branch2][Ring1][O][C@H1][C][C][N][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][Branch2] | n17cnc2c(c1=O)CCN6C2.c18cc4cc5c1.C16CCN8C1=O.CC7.O4C.O5C |
CHEMBL1369929 | N#Cc1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N#Cc1nc5oc13.N13CCN4CC1.c14cccc(Cl)c1.c15ccco1 |
CHEMBL1369930 | Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][NH1][C][=C][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | Cc1c5[nH]c2c1C(=O)CC6C2.C14CCCC1.c16ccco1.C35=O.O34 |
CHEMBL1369931 | CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)O | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] | c15ccc(S7(=O)=O)cc18.c19ccc2c(c1)OCO2.C8(=O)O.CC4.O45.N67.C69 |
CHEMBL4943187 | CCOC(=O)c1sc(NC2=NCCCCC2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][O][N][C][=N][C][C][C][C][C][Ring1][#Branch1][=N][C][=Ring1][=N][C] | N5C1=NCCCCC1.c16sc5nc1C.C36=O.CC4.O34 |
CHEMBL4943188 | COC(=O)CN[C@H](c1c(F)cccc1F)C(F)(F)F | [C][O][C][=Branch1][C][=O][C][N][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F] | c15c(F)cccc1F.C45C(F)(F)F.C2(=O)C3.CO2.N34 |
CHEMBL4943189 | Cc1cccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring1][P][=C][Ring2][Ring1][#C][C] | c18nc2cc9ccc2o1.Cc1cccc7c1C.c19ccc(F)cc1F.N16CCCC18.C56=O.N57 |
CHEMBL4943190 | CC(C)OC(=O)C1C(=O)NC23CCCCC2C1c1ccccc1O3 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C] | C16C(=O)NC23CCCCC2C1c1ccccc1O3.CC5C.C46=O.O45 |
CHEMBL4943191 | Cc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2-c2cncnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][=C][Ring1][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c15nc4ncc16.N14CC(C)OC(C)C1.Cc1ccc5cc1.c16cncnc1 |
CHEMBL4943192 | CCN(CC)CCOc1ccc(C#N)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c13ccc(C#N)cc1.N456.C6C2.CC4.C5C.O23 |
CHEMBL4943193 | CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCc1cc(F)cc(F)c1 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | N14CC2CCCN3CCCC(C17)C23.c18cc(F)cc(F)c1.C7CCC5=O.CC4=O.N56.C68 |
CHEMBL4943194 | O=C([C@H]1CCO[C@@H]1c1ccncc1)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch1][S][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(F)cc1.C15CCOC16.c16ccncc1.O=C35 |
CHEMBL4943195 | O=C(NCc1ccnc(N2CCCCCC2)c1)NC1CC2CCC1O2 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c18ccnc6c1.N16CCCCCC1.C17CC2CCC1O2.O=C34.N35.C58.N47 |
CHEMBL4943196 | CN(CCc1ccccn1)[C@H]1CCCN(Cc2nc3ccc(F)cc3[nH]2)C1 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring1][P] | c18nc2ccc(F)cc2[nH]1.C16CCCN5C1.c17ccccn1.CN46.C4C7.C58 |
CHEMBL4943197 | c1cnc(N2CCN(Cc3noc([C@@H]4CCCO4)n3)CC2)nc1 | [C][=C][N][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | N16CCN5CC1.c1cnc6nc1.c17noc8n1.C18CCCO1.C57 |
CHEMBL1369932 | CC[n+]1c(C)sc2c(C)cc(C)cc21 | [C][C][N+1][=C][Branch1][C][C][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][N] | CC[n+]1c(C)sc2c(C)cc(C)cc21 |
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