ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943127 | CCCc1ncncc1C(=O)NCC1(CO)CCOCC1 | [C][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2] | c15ncncc14.C167CCOCC1.CCC5.C24=O.N23.C36.C7O |
CHEMBL4943128 | O=C(O)CCc1cc2n(n1)CCCN(Cc1cc3c(cc1Cl)OCO3)C2 | [O][=C][Branch1][C][O][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][C][Ring2][Ring1][Ring1] | c15cc2n(n1)CCCN4C2.c16cc2c(cc1Cl)OCO2.O=C(O)CC5.C46 |
CHEMBL4943129 | CC(C)N1CCC(N2CCN(c3cc(C4CC4)ncn3)C[C@@H]2CCO)CC1 | [C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][=N][N][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][=Branch2][C][C@@H1][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch2] | N17CCN6CC18.N15CCC7CC1.c16cc9ncn1.CC5C.C19CC1.C8CO |
CHEMBL4943130 | O=C(NCCc1n[nH]c(Cc2cccc(Cl)c2)n1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][=N][NH1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18cccc(Cl)c1.c15ccc(Cl)cc1.c16n[nH]c7n1.O=C35.C4C6.N34.C78 |
CHEMBL4943131 | CO[C@@H](CNC(=O)C1CCC1)c1ccco1 | [C][O][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1] | c16ccco1.C36C4.C15CCC1.C25=O.CO3.N24 |
CHEMBL4943132 | CC[C@H]1COCCN1C(=O)c1ccc(Cn2ccc3ccccc32)o1 | [C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring1][#C] | n16ccc2ccccc21.C17COCCN14.c15ccc8o1.C45=O.CC7.C68 |
CHEMBL4943133 | O=C(c1c[nH]nc1-c1ccsc1)N1CC[C@@H](O)C1 | [O][=C][Branch1][#C][C][=C][NH1][N][=C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1] | c13c[nH]nc14.N12CCC(O)C1.c14ccsc1.O=C23 |
CHEMBL4943134 | Cc1ccc2nc(C[C@H]3CN(C(=O)C(C)(C)C)CC[C@H]3CC(=O)O)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][=C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][N][C][C][=Branch1][C][=O][O][NH1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | Cc1ccc2nc5[nH]c2c1.C16CN4CCC17.C4(=O)C(C)(C)C.C7C(=O)O.C56 |
CHEMBL1364360 | Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C] | N15C(=O)NC2(CCCCC2)C1=O.Cc1cc4c(C)n1C.C4(=O)C5 |
CHEMBL1364482 | COC(=O)c1c(SCC(=O)Nc2cccc(Cl)c2C)[nH]c2ccccc2c1=O | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | c17c8[nH]c2ccccc2c1=O.c16cccc(Cl)c1C.C5C4=O.C37=O.CO3.S58.N46 |
CHEMBL1366324 | COCCNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][Ring2][Ring1][C][=O] | n17nc(C)c2c(C)n8nc2c1=O.c18ccc(C)cc1.C4(=O)C7.C5C6.CO5.N46 |
CHEMBL1366325 | CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][#C] | N15CCCC6C1.CCS5(=O)=O.C17CCCO1.C36=O.N34.C47 |
CHEMBL4943210 | CN(Cc1ncnn1C)c1ccc(Br)cc1C#N | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N] | c13ccc(Br)cc1C#N.c14ncnn1C.CN23.C24 |
CHEMBL4943211 | CCc1nc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)co1 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][O][Ring2][Ring1][Ring2] | C5(=O)C(C#N)C3=O.c14cccc(C)c1.c16nc5co1.CC6.N34 |
CHEMBL4943212 | CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)C(=O)c1ccc2c(c1)OCO2 | [C][C][C][Branch1][C][C][C][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N13CCc2sccc2C1C5.c19ccc2c(c1)OCO2.c16ccc(C)cc1.CCC(C)C7.C8C3=O.N478.C49=O.O56 |
CHEMBL1366450 | N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1 | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.N#CC36.C4CCCl.N234.C25=O |
CHEMBL1366451 | Cc1ccc(C)c(NC(=O)Nc2csc3c2CCCC3)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17csc2c1CCCC2.Cc1ccc(C)c6c1.C45=O.N46.N57 |
CHEMBL1366452 | CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCC)c(=O)[nH]c1=O | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][O][=O] | c15c(N)n7c(=O)[nH]c1=O.c16cc2c(s1)CCC2.CCCC4.N345.C36=O.C7CC |
CHEMBL1366453 | CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1 | [C][C][C][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O] | N16CC=C2C(C#N)=C(N)C(C#N)(C#N)C7C2C1.c17cc4ccc15.CCC6.O4C.O5C |
CHEMBL1366455 | O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccs1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c17ccc(Cl)c(Cl)c1.N15CCOCC1.c18cccs1.C4CC5.O=C23.N346.N27.C68 |
CHEMBL1368180 | CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)C1CCS(=O)(=O)C1 | [C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][Ring1][=C][=S][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | N16C(=O)C=5SC1=S.C=5c1ccccc1Cl.C14CCS(=O)(=O)C1.C3(=O)C6.CN34 |
CHEMBL4943339 | CCOCCCNC(N)=NCc1ccc(COC(C)C)cc1 | [C][C][O][C][C][C][N][C][Branch1][C][N][=N][C][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=C][Ring1][O] | c17ccc8cc1.N6C(N)=NC7.C3CC6.C5(C)C.CC2.O23.C48.O45 |
CHEMBL4943340 | Cc1ccc(N(C(=O)c2cccs2)C(=O)c2cccs2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1] | Cc1ccc5nc1.c16cccs1.c17cccs1.N345.C36=O.C47=O |
CHEMBL4943341 | CC(C)C(=O)N1C[C@@H]2CN(C(=O)COc3ccc(F)cc3)C[C@]2(CO)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@][Ring1][S][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch1] | N14CC2CN5CC28C1.c17ccc(F)cc1.CC(C)C4=O.C5(=O)C6.O67.C8O |
CHEMBL1368181 | CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4C)CC3)ccc21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][N] | n17c2ccccc2c2cc8ccc21.N15CCN6CC1.c19ccccc1C.CC7.C58.C69 |
CHEMBL1368308 | COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Branch1][C][Br][C][Ring2][Ring1][N][=O] | C16(C)C(=O)C2=CN8C(c3ccc7cc3)=CC2=C(Br)C1=O.C4(=O)CCC5=O.c19ccccc1.CO4.O56.C89.O7C |
CHEMBL1368309 | O=C(CSc1nc2cc(Cl)ccc2[nH]1)NCc1ccco1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17nc2cc(Cl)ccc2[nH]1.c16ccco1.O=C3C5.S57.N34.C46 |
CHEMBL1368310 | CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Br)cc1 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(Br)cc1.c15ccncc1.C3C2=O.CN34.N25 |
CHEMBL1368311 | Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][C][=N][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=C][Ring1][=N] | Cc1c7sc2ncnc5c12.N14CCN6CC1.N15CCC(C)CC1.c16ccccc1.C47=O |
CHEMBL1368312 | COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F | [C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][#Branch2][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c18sc2c(c19)CCCC2.C67(C4=O)C(F)(F)F.C35=O.C9(N)=O.CO3.N56.N78.O4C |
CHEMBL1369947 | Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1Cc1ccccc1 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16C(=O)C(=O)N7C1=O.Cc1cc4c(C)n15.c19ccccc1.c18ccco1.C4(=O)C6.C78.C59 |
CHEMBL4943491 | Cc1ccc(Br)cc1C(=O)NS(=O)(=O)CC1CC1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] | Cc1ccc(Br)cc14.S3(=O)(=O)C5.C24=O.C15CC1.N23 |
CHEMBL4943492 | CC(C)CN1CCCn2nc(CNC(=O)Nc3ccc(Cl)cc3)cc2C1 | [C][C][Branch1][C][C][C][N][C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1] | N16CCCn2nc9cc2C1.c18ccc(Cl)cc1.CC(C)C6.C45=O.C79.N47.N58 |
CHEMBL4943493 | Cc1c(NC(=O)N(C)Cc2nnc3n2CCOCC3)cnn1-c1ccccc1F | [C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18nnc2n1CCOCC2.Cc1c7cnn19.c19ccccc1F.C45=O.N56C.N47.C68 |
CHEMBL4943494 | COCc1ccccc1C=C(C)CN1CCO[C@@H](CN2CCN(C)CC2)C1 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][N][C][C][O][C@@H1][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] | c18ccccc1C=6.N14CCOC7C1.N15CCN(C)CC1.C=6(C)C4.CO3.C38.C57 |
CHEMBL4943495 | COc1ccccc1CNC(=O)CC1CCN(C(=O)c2ccc3oc(-c4ccc(C)cc4)nc3c2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] | c19ccc2oc%12nc2c1.c17ccccc1%11.C1%10CCN6CC1.c1%12ccc(C)cc1.C5(=O)C%10.C69=O.CO7.C8%11.N58 |
CHEMBL4943496 | Cn1ncnc1CCNC(=O)CNc1ccccc1 | [C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ncnc16.c15ccccc1.C2(=O)C4.C6C3.N23.N45 |
CHEMBL4943497 | CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CC2 | [C][O][C@@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N][C][C][Ring2][Ring1][Branch2] | C125CCC(O)CC1N4CC2.c16cc(=O)n7[nH]1.c17ccccc1.C46=O.CO5 |
CHEMBL4943498 | COc1ccccc1OCCN1C[C@@H](C(=O)Nc2cnn(C)c2)CC1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C][=O] | c15ccccc16.N19CC8CC1=O.c17cnn(C)c1.C4C9.C38=O.CO5.O46.N37 |
CHEMBL4943500 | CCc1cnc(C)nc1N1CCC2(CCC(=O)N([C@H]3CCN(C)C3)C2)CC1 | [C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCC2(CCC(=O)N6C2)CC1.c15cnc(C)nc14.C16CCN(C)C1.CC5 |
CHEMBL4943501 | CN(C)C1CCC2C(C1)OCCN2c1ncc(Br)cn1 | [C][N][Branch1][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | C14CCC2C(C1)OCCN23.c13ncc(Br)cn1.CN4C |
CHEMBL4943502 | CC(CNC(=O)C(C)NC(=O)C1CCC1)Oc1ccc(Cl)cc1 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C2(=O)C7C.CC4C6.C18CCC1.C38=O.N26.N37.O45 |
CHEMBL4943503 | CC[C@H](C)N(CCNC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)C1CCCCC1 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1] | n18nc9c2cc(Cl)ccc21.c19ccccc1.C17CCCCC1.CCC4C.C3(=O)C8.N457.C5C6.N36 |
CHEMBL1369948 | CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1ccccc1 | [C][C][N][Branch2][Ring2][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCc2ccccc21.C3(=O)CC9C4=O.c18ccccc1.n19ccnc1.C6CC7.N568.CC5.N37 |
CHEMBL1369949 | CC(C#N)(Nc1ccc(Cl)cc1)c1cccnc1 | [C][C][Branch1][Ring1][C][#N][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc(Cl)cc1.c14cccnc1.CC24C#N.N23 |
CHEMBL1369950 | COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c17nc2ccccc2nc16.C3(=O)C7C#N.N16CCCC1.C4CC5.CO4.N35 |
CHEMBL1369951 | N#Cc1ccc(CN2CC3(CCN(C(=O)c4ccco4)CC3)C2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | N16CC2(CCN5CC2)C1.N#Cc1ccc8cc1.c17ccco1.C57=O.C68 |
CHEMBL4943579 | O=C(NCC(=O)N1CCCC1)c1nc2cccnc2s1 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2cccnc2s1.N14CCCC1.C5C4=O.O=C36.N35 |
CHEMBL4943580 | O=C1NCCCCC1NC(=O)N1CCCC1c1nc2ccccc2s1 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.O=C1NCCCCC15.N14CCCC16.C34=O.N35 |
CHEMBL4943581 | CCS(=O)(=O)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | c19cccc4c1.N16CCCCC1.CCS7(=O)=O.N578.C3C6.C18CC1.C59.O34 |
CHEMBL4943583 | COc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c18ccc2nc9cn2c1.c16ccc7cc1.c19ccccc1.C58=O.CO6.N57 |
CHEMBL4943584 | CCOc1ccc(S(=O)(=O)Nc2ccccc2CCc2nc3ccccc3[nH]2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][O] | c15ccc(S6(=O)=O)cc1.c18nc2ccccc2[nH]1.c17ccccc19.C9C8.CC4.O45.N67 |
CHEMBL1364234 | CCCN(C(=O)c1cc2ccc3cccnc3c2[nH]1)c1ccc(F)cc1 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cc2ccc3cccnc3c2[nH]1.c16ccc(F)cc1.CCC5.N456.C47=O |
CHEMBL1364235 | O=C(CN1CCCC1=O)Nc1ccccc1 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCC1=O.c13ccccc1.O=C2C4.N23 |
CHEMBL1364236 | COc1cc(C(c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C] | c15cc%11cc6c17.N18CCN4CC1.c1%10nnnn1%12.C1%12CCCC1.c19ccco1.C8%10%11.C49=O.CO5.O6C.O7C |
CHEMBL1364237 | COc1ccc(C(C)(C)C)cc1NC(=O)C1CCCO1 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c13ccc6cc14.C15CCCO1.C6(C)(C)C.C25=O.CO3.N24 |
CHEMBL1364238 | CCS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3Cl)ccc21 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N16CCc2cc7ccc21.c18ccccc1Cl.CCS6(=O)=O.C47=O.N45.C58 |
CHEMBL1364239 | O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1ccccc1Br | [O][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | N15CCC7CC1.c16ccccc1Br.c18ccccc1.O=C3C5.C4(=O)C8.N47.N36 |
CHEMBL1364240 | CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N67C(=S)S8.c15ccccc1.C8CC3=O.C24=O.CC6.C7C.N34.O25 |
CHEMBL1364361 | Clc1ccc(-c2nc3ccccc3n2OCc2ccccc2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c16nc2ccccc2n1O4.Clc1ccc6cc1.c15ccccc1.C45 |
CHEMBL4943722 | Cc1cnc(CCNC(=O)C2CCC2)n1CC1CC1 | [C][C][=C][N][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][Ring1][=C][C][C][C][C][Ring1][Ring1] | Cc1cnc7n16.C15CCC1.C7C4.C35=O.C18CC1.N34.C68 |
CHEMBL4943723 | COc1cc(C)ccc1-c1nc([C@H]2CCOC2)no1 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2] | c13cc(C)ccc15.c15nc4no1.C14CCOC1.CO3 |
CHEMBL4943724 | Cc1ccc(-n2nc(C(=O)NCc3ccncc3)c(=O)n(Cc3ccccc3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C] | n1%10nc6c(=O)n7c1=O.Cc1ccc%10cc1.c18ccncc1.c19ccccc1.C46=O.N45.C58.C79 |
CHEMBL4943725 | CCn1cc(C(=O)N2CC(n3cc(COCC4CC4)nn3)C2)cn1 | [C][C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][=N][Ring1][O][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | n19cc8cn1.n1%12cc%10nn1.N15CC%12C1.C58=O.C1%11CC1.CC9.C6%10.O67.C7%11 |
CHEMBL1366331 | O=C(CSc1nc[nH]n1)Nc1ccc(OCc2ccccc2)cc1 | [O][=C][Branch1][#Branch2][C][S][C][N][=C][NH1][N][=Ring1][Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc5cc1.c18ccccc1.c19nc[nH]n1.O=C3C6.S69.N37.O45.C48 |
CHEMBL1366332 | COc1ccc(Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=C][Ring2][Ring1][P] | n17c(=O)n9c(=O)c2c1c1cc6ccc1n2C.c14ccc8cc1.c19ccc5cc1.CO4.C78.O5C.O6C |
CHEMBL1366333 | NC(S)=Nc1cccc(Cl)c1 | [N][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | NC(S)=Nc1cccc(Cl)c1 |
CHEMBL1366458 | COc1ccccc1OCC(=O)Nc1cc(-c2ccc(C)cc2)no1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c15ccccc16.c18ccc(C)cc1.c17cc8no1.C4C3=O.CO5.O46.N37 |
CHEMBL4943800 | CC1OCCC1(O)CNC(=O)C1CC12CCCC2 | [C][C][O][C][C][C][Ring1][Branch1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] | CC1OCCC16O.C15CC12CCCC2.C35=O.C46.N34 |
CHEMBL4943801 | O=C([C@H]1C[C@@H]1c1ccc(OC(F)F)cc1)N1C[C@H](O)C[C@H](O)C1 | [O][=C][Branch2][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2] | N12CC(O)CC(O)C1.c15ccc3cc1.C14CC15.O3C(F)F.O=C24 |
CHEMBL4943802 | COc1ccc(-c2noc(-c3cc4n(n3)CCCC4=O)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16cc2n(n1)CCCC2=O.c15ccc7cc1.c17noc6n1.CO5 |
CHEMBL4943803 | CCc1nc2c(c(N[C@@H](CC)c3nc(C)c(C)s3)n1)CCNCC2 | [C][C][C][=N][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=N][Ring1][P][C][C][N][C][C][Ring2][Ring1][Ring2] | c16nc5c2c(n1)CCNCC2.c17nc(C)c(C)s1.C47CC.CC6.N45 |
CHEMBL4943804 | COC(=O)C1CCCCC1NC(=O)c1ccncc1F | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | C15CCCCC14.c16ccncc1F.C25=O.C36=O.CO2.N34 |
CHEMBL1368183 | Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring2] | c15coc2cc(O)ccc2c1=O.Cc1cc4cc(C)c1.O45 |
CHEMBL1368184 | CCn1c(=O)c(C(=O)Nc2ccc(C)cc2C)c(O)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c(=O)c5c(O)c2ccccc21.c14ccc(C)cc1C.C35=O.CC6.N34 |
CHEMBL4943886 | CCC1CC(NC(=O)NC2CCCN(C)C2=O)CCO1 | [C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][O][Ring2][Ring1][C] | C16CCCN(C)C1=O.C17CC5CCO1.C34=O.CC7.N35.N46 |
CHEMBL1368187 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c19ccc2c(c1)OCO2.c1%10ccc%11c8c1.C4%10=O.C5%11=O.C67=O.CO4.O5C.N68.N79 |
CHEMBL1368188 | C/C(NCCCN1CCCCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O | [C][/C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | C1=5C(=O)NC(=O)N6C1=O.N14CCCCC1.c17ccccc1.CC=5N3.C3CC4.C67 |
CHEMBL1368189 | O=C(C1CCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring1] | c14ccc6cc1[N+](=O)[O-].N13CCN4CC1.C15CCC1.C6(F)(F)F.O=C35 |
CHEMBL4944276 | COc1nccc(NC(=O)NCC(=O)OC(C)(C)C)n1 | [C][O][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | c16nccc8n1.C7C2=O.C5(C)(C)C.C34=O.CO6.N38.N47.O25 |
CHEMBL4944277 | O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2c(nc(N3CCOCC3)[nH]c2=O)N1 | [O][=C][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Branch2][Ring1][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][Ring1][N][=O][N][Ring2][Ring1][=N] | O=C1CC(C4=O)c2c(nc5[nH]c2=O)N1.c16ccc2c(c1)OCO2.N15CCOCC1.N46 |
CHEMBL4944278 | COC(=O)[C@H](C)N1CCc2c1cccc2C(F)(F)F | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | N14CCc2c5cccc21.C3(=O)C4C.C5(F)(F)F.CO3 |
CHEMBL4944279 | CN(CCN1CCCCC1)c1cccc(C#N)n1 | [C][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] | c14cccc(C#N)n1.N13CCCCC1.CN24.C2C3 |
CHEMBL4944280 | O=S(=O)(CC12CCC(CC1)C2)N1CCCC[C@H]1c1nnc(C2CCC2)o1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2] | C124CCC(CC1)C2.N13CCCCC15.c15nnc6o1.O=S3(=O)C4.C16CCC1 |
CHEMBL4944281 | CN(C)CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | n16c8nn7c1=O.c17ccc(Cl)cc1.c18ccccc1.C3(=O)C6.CN4C.C4C5.N35 |
CHEMBL4944282 | CC(C)(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.N13CCC5CC1.CC6(C)C3=O.N14CCCC1.C45=O |
CHEMBL1369912 | N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 | [N][#C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccccc2nc15.N#CC6C3=O.c17ccccc1.N15CCCCC1.C4C7.N34 |
CHEMBL1369913 | CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CN1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)CCCCC5=O.c15[nH]c(O)nc16.N14CCOCC1.CC3.O23.C46 |
CHEMBL1369914 | COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][/C][=Branch2][Ring1][=N][=C][\C][=C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring2][Bra... | C=9c1cn(S(=O)(=O)N(C)C)c2ccccc12.c16ccc8cc1.N4C=9C5=O.n1%10ccnc1.C7CC%10.C48=O.CO6.N57 |
CHEMBL1369915 | COc1ccc(C(C)NC(=O)c2ccoc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][P][O][C] | c14ccc8cc15.c17ccoc1C.C68C.C37=O.CO4.N36.O5C |
CHEMBL1369916 | CC(C)COc1ccc(CN=C(S)NCc2ccccc2)cc1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][P][C][N][=C][Branch1][C][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc6cc1.C6N=C(S)N5.c17ccccc1.CC(C)C3.O34.C57 |
CHEMBL1369917 | Cc1sc2ccc3sccc3c2[n+]1C | [C][C][S][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N+1][=Ring1][N][C] | Cc1sc2ccc3sccc3c2[n+]1C |
CHEMBL4944324 | C#CCCC1(CCC(=O)N2CCC[C@H](c3nnco3)C2)N=N1 | [C][#C][C][C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][Ring1][O][N][=N][Ring2][Ring1][C] | N14CCCC7C1.C6CC4=O.c17nnco1.C#CCC5.C156N=N1 |
CHEMBL4944325 | CCc1nc2cccnc2n1[C@H]1CCN(C(=O)NCCCOC)C1 | [C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=N] | c17nc2cccnc2n18.C18CCN3C1.C6CC5.C34=O.CC7.N46.O5C |
CHEMBL4944326 | COc1ccc(CC(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] | N15CCCN7CC1.c16ccc8cc1.c19ccc(Cl)cc1.c17cc9n[nH]1.C8C5=O.CO6 |
CHEMBL1369954 | CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c16ccc(S9(=O)=O)cc1.c1%10ccc2c(c1)OCO2.C7C4=O.N79C.CC5.O56.N48.C8%10 |
CHEMBL1371995 | O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | c17ccc(Cl)cc1.C5C(O)C(F)(F)F.c16ccccc1.O=C23.N345.N26.C47 |
CHEMBL4944365 | Cn1c(=O)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O | [C][N][C][=Branch1][C][=O][NH1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | Cn1c(=O)[nH]cc5c1=O.c16ccc(F)cc1.C35=O.N34.C46 |
CHEMBL4944366 | CCCc1nnc(N2CCC(O)(CO)CC2)o1 | [C][C][C][C][=N][N][=C][Branch1][S][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][O][Ring1][=C] | N13CCC5(O)CC1.c14nnc3o1.CCC4.C5O |
CHEMBL4944367 | Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1cccc(Cl)c1 | [C][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1c3nc(N)c(C#N)c14.c14cccc(Cl)c1.c13cnn(C)c1 |
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