ID large_stringlengths 7 13 | SMILES large_stringlengths 1 545 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 315 |
|---|---|---|---|---|
CHEMBL5614245 | Cc1sc(-c2ccc(CC[N+](C)(C)C)cc2)cc1C1=C(c2cc(-c3ccc(CC[N+](C)(C)C)cc3)sc2C)CCC1.[I-].[I-] | Cc1sc(-c2ccc(CC[N+](C)(C)C)cc2)cc1C1=C(c2cc(-c3ccc(CC[N+](C)(C)C)cc3)sc2C)CCC1 | [C][C][S][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][=C][C][=Ring1][P][C][=C][Branch2][Ring1][S][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][S][C][=Ring1][P][C][C][C][C][... | Cc1sc8cc1C1=C(c2cc9sc2C)CCC1.c18ccc6cc1.c19ccc7cc1.[N+]4(C)(C)C.[N+]5(C)(C)C.C6C4.C7C5 |
CHEMBL5749568 | CC1C[C@@H](N)C2(CCN(c3ncc(Sc4cc(N)nc(Cl)c4Cl)c4nccn34)CC2)C1 | CC1C[C@@H](N)C2(CCN(c3ncc(Sc4cc(N)nc(Cl)c4Cl)c4nccn34)CC2)C1 | [C][C][C][C@@H1][Branch1][C][N][C][Branch2][Ring2][N][C][C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][P][S][C][=C][C][Branch1][C][N][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=N][C][=C][N][Ring2][Ring1][Ring1][Ring1][Branch1][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C] | CC1CC(N)C2(CCN5CC2)C1.c15ncc6c2nccn12.c17cc(N)nc(Cl)c1Cl.S67 |
CHEMBL4458846 | COc1ccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)cc1 | COc1ccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | c16c7[nH]c2nc(N)nn2c1=O.c14ccc5cc1.C17CC1.CO4.C56 |
CHEMBL1496860 | Cl.Cn1c(=N)n(CC(O)c2ccccc2)c2ccccc21 | Cn1c(=N)n(CC(O)c2ccccc2)c2ccccc21 | [C][N][C][=Branch1][C][=N][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(=N)n3c2ccccc21.c14ccccc1.C3C4O |
CHEMBL1709579 | O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12 | O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12 | [O][=S][=Branch1][C][=O][Branch2][Ring2][Ring1][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=S3(=O)c1cccc2ccccc12.C5(O)(C(F)(F)F)C(F)(F)F.c14ccc5cc1.N34 |
CHEMBL442967 | N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1Cl)[C@]2(F)C(=O)O | N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1Cl)[C@]2(F)C(=O)O | [N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][Ring1][Ring1][C][C@H1][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C@][Ring1][#C][Branch1][C][F][C][=Branch1][C][=O][O] | NC15C4CC2C1C26F.c17ccc(Cl)cc1Cl.C5(=O)O.C6(=O)O.O34.C37 |
CHEMBL5929331 | COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CC6(O)CCC6)c5)C4)nc3c2cc1F | COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CC6(O)CCC6)c5)C4)nc3c2cc1F | [C][O][C][=C][C][N][=C][Branch1][C][N][N][N][=C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][=Ring1][O][C][Ring1][P][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][F] | c17cc2nc(N)n3nc%11nc3c2cc1F.C1%11CCCN8C1.c18cnn9c1.C1%10(O)CCC1.CO7.C9%10 |
CHEMBL3092562 | Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12 | Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12 | [C][C][=N][C][Branch2][Ring1][=N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][=N][C][=N][N][Ring2][Ring1][=N][Ring1][#Branch2] | Cc1nc7c2c4ncnn12.c17cnn(C)c16.c16ccc5cn1.C5(F)(F)F.N14CCC1 |
CHEMBL528601 | CCOc1ccc(Nc2ccc3nonc3c2S(=O)(=O)Nc2ccc(OCC)cc2)cc1 | CCOc1ccc(Nc2ccc3nonc3c2S(=O)(=O)Nc2ccc(OCC)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=N] | c1%10ccc2nonc2c1S8(=O)=O.c16ccc9cc1.c1%11ccc7cc1.CC4.O46.N9%10.N8%11.O57.C5C |
CHEMBL2023546 | COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1 | COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][C][Branch2][Ring1][=N][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P][=N][Ring2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] | c16cc7cc%11c1.c19nccc%10n1.N1%10CCCC%12C1.c1%13ccc(C)cc1.C5%12=O.CO6.N9%11.N58.C8%13.O7C |
CHEMBL1195605 | COc1cc2nc(N(C)CCCNC(=O)C3CCCC3)nc(N)c2cc1OC | COc1cc2nc(N(C)CCCNC(=O)C3CCCC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | c15cc2nc9nc(N)c2cc16.C1%10CCCC1.C7CC8.N79C.C4%10=O.CO5.N48.O6C |
CHEMBL4915132 | COC(=O)[C@H](C)NC(=O)n1ncc2ccccc21 | COC(=O)[C@H](C)NC(=O)n1ncc2ccccc21 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C4(=O)n1ncc2ccccc21.C3(=O)C5C.CO3.N45 |
CHEMBL6068968 | CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O | CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O | [C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch2][O][/N][=C][Branch2][Branch1][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][=Branch2][C][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branc... | C1%10C(=O)N2C(C(=O)O)=C(C8)CSC12.O6N=C(C4=O)c1csc(N)n1.c1%11ccc(O)c(O)c1Cl.CC(C)C6C(=O)O.C9C7.C5%11=O.N4%10.S89.N57 |
CHEMBL5309156 | CN1CC[C@@H](CNc2cnc3cc(F)c(F)cc3n2)[C@@H]1c1cccnc1 | CN1CC[C@@H](CNc2cnc3cc(F)c(F)cc3n2)[C@@H]1c1cccnc1 | [C][N][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=C][N][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Ring1][Branch2][=N][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cnc2cc(F)c(F)cc2n1.CN1CCC6C17.c17cccnc1.C46.N45 |
CHEMBL4175492 | CC(C)n1c(=O)[nH]c2ncc(Br)nc21 | CC(C)n1c(=O)[nH]c2ncc(Br)nc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][Ring1][O] | n13c(=O)[nH]c2ncc(Br)nc21.CC3C |
CHEMBL233501 | N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][C][O][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][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | N#Cc1ccc7cc1.C17(O)CCN4CC1.c15ccccc1.c16ccccc1.C456 |
CHEMBL1836957 | COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1 | COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][O][C@H1][C][C][Branch1][C][C][=C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][=C] | C16CC(C)=CC(O)C2(C)C7CC%10(O)C12.c18ccc9cc1.C49=O.C5(C)=O.C%10(C)C.CO8.O46.O57 |
CHEMBL5915085 | CSc1c(F)c(F)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1 | CSc1c(F)c(F)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1 | [C][S][C][=C][Branch1][C][F][C][Branch1][C][F][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][N][=C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][S][C][Ring1][N][=C][Ring1][S] | c17c(F)c(F)c2[nH]ncc2c18.c18ccc2nc5sc2c1.C16CC1F.C46=O.CS7.N45 |
CHEMBL4214395 | CCN(CC)CCNc1c2cc(/C=C/c3ccc(SC)cc3)ccc2nc2c1[nH]c1ccccc12 | CCN(CC)CCNc1c2cc(/C=C/c3ccc(SC)cc3)ccc2nc2c1[nH]c1ccccc12 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][#C][/C][=C][/C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][S][=N][C][=C][Ring2][Ring1][Ring2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c18c2cc(C=9)ccc2nc2c1[nH]c1ccccc12.C=9c1ccc%10cc1.N456.C6C7.CC4.C5C.N78.S%10C |
CHEMBL4170167 | OCCCCn1c(Cn2ncc3ccncc32)nc2ccccc21 | OCCCCn1c(Cn2ncc3ccncc32)nc2ccccc21 | [O][C][C][C][C][N][C][Branch1][#C][C][N][N][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n14c6nc2ccccc21.n15ncc2ccncc21.OCCCC4.C56 |
CHEMBL5835525 | CCc1nc(C(=O)NC[C@]2(O)CC[C@@H](S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F | CCc1nc(C(=O)NC[C@]2(O)CC[C@@H](S(C)(=O)=O)CC2)c(C#N)n1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F | [C][C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][... | C18(O)CCC(S(C)(=O)=O)CC1.c17nc6c(C#N)n1%10.c1%10ccc9cc14.C9C(C)(C)C(F)(F)F.O4C(F)F.C36=O.CC7.N35.C58 |
CHEMBL4590683 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Bra... | C19CCC2(C)C1C(O)CC1C3(C)CCC7C(C)(C)C3CCC12C.c18cc([N+](=O)[O-])cc([N+](=O)[O-])c1.C6(C)(C)CCCC9(C)O.C58=O.CO6.O57 |
CHEMBL5820115 | CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(CO)ccc2O3)c1 | CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(CO)ccc2O3)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][Ring1][#C][=C][Ring2][Ring1][Branch2] | c17ccc2c(c1)C(=O)Nc1cc6ccc1O2.c15cccc7c1.CS4(=O)=O.N45.C6O |
CHEMBL1084093 | NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | [N][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N] | c15c2c(nc3ccccc13)CCCC2.NCCCCCCCCCCCC4.N45 |
CHEMBL252571 | C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F | C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F | [C][C@H1][Branch2][=Branch1][=Branch1][C][C@H1][Branch2][Ring2][O][N][C@@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][Ri... | CC(CC4C3=O)C(F)(F)F.c1%10ccc(S(C)(=O)=O)cc1.c19ccc%10cc1.C59C(F)(F)F.C678C#N.C17CC1.C18CC1.N45.N36 |
CHEMBL4065409 | COCC(C(=O)N1C=CN(c2cccc(Cl)c2)CC1)N1C(=O)CCC1=O | COCC(C(=O)N1C=CN(c2cccc(Cl)c2)CC1)N1C(=O)CCC1=O | [C][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O] | N13C=CN5CC1.c15cccc(Cl)c1.N16C(=O)CCC1=O.C4C6C3=O.CO4 |
CHEMBL5397773 | CC1=CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@H](O)[C@@]4(C)O5)c3O)O[C@@]2(C)[C@H]1O | CC1=CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@H](O)[C@@]4(C)O5)c3O)O[C@@]2(C)[C@H]1O | [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][O][Ring1][P][=C][R... | CC1=CC(O)=C2C(=O)c3c(ccc6c3O)OC2(C)C1O.c16ccc2c(c1O)C(=O)C1=C(O)CC(C)C(O)C1(C)O2 |
CHEMBL2251719 | CNC(=S)[S-].[Na+] | CNC(=S)[S-] | [C][N][C][=Branch1][C][=S][S-1] | CNC(=S)[S-] |
CHEMBL66539 | O=S(=O)(Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)c1ccccc1 | O=S(=O)(Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring2][Branch2][N][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc2[nH]c9nc2c1.O=S7(=O)c1ccccc1.c1%10ccc5cc1.c16ccccc1.N78.C9%10.O56 |
CHEMBL2281539 | CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl | CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Cl] | C3(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C15.c15cc2ccccc2nc1Cl.CC4.O34 |
CHEMBL1976071 | O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21 | O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21 | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21 |
CHEMBL3302812 | COc1ccc(Cl)c2cc(CNC3CCCCC3)ccc12 | COc1ccc(Cl)c2cc(CNC3CCCCC3)ccc12 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | c14ccc(Cl)c2cc7ccc12.C16CCCCC1.CO4.C57.N56 |
CHEMBL5556540 | COc1cc2c(N3CCCCC3)nc(NC(=O)c3ccc(F)cc3)nc2cc1OC1CCCC1 | COc1cc2c(N3CCCCC3)nc(NC(=O)c3ccc(F)cc3)nc2cc1OC1CCCC1 | [C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][C][C][Ring1][Branch1] | c16cc2c8nc9nc2cc17.c1%10ccc(F)cc1.N18CCCCC1.C15CCCC1.C4%10=O.CO6.N49.O57 |
CHEMBL3650265 | Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)cc12 | Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)cc12 | [C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=C][C][Ring2][Ring1][#C][=Ring2][Ring1][=Branch1] | Cc1nn%10c2sc8cc12.c17ccc9cc1.C1%10CCCCC1.N16CCOCC1.C58=O.C9C6.N57 |
CHEMBL467207 | CC(=O)O[C@@H]1C[C@@]2(C)CC(c3ccc(C)c(O)c3)=CC[C@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 | CC(=O)O[C@@H]1C[C@@]2(C)CC(c3ccc(C)c(O)c3)=CC[C@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 | [C][C][=Branch1][C][=O][O][C@@H1][C][C@@][Branch1][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][C@H1][Ring1][#C][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][Ring1][=Branch2] | C15CC2(C)CC(c3ccc(C)c(O)c3)=CCC2C2(C)CCCC(C)(C)C12.CC4=O.O45 |
CHEMBL6003260 | Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1c(C(F)F)nc2ccccn12 | Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1c(C(F)F)nc2ccccn12 | [C][N][N][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C@@H1][C][C][C][C@H1][Ring2][Ring1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][C][=C][C][=C][N][Ring1][N][Ring1][=Bra... | Cn1nc2c(c16)CC1CCCC2N13.c14c5nc2ccccn12.c16cc(F)c(F)c(F)c1.C34=O.C5(F)F |
CHEMBL1643665 | Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Br)cc2)S3)on1 | Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Br)cc2)S3)on1 | [C][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][Branch1][S][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][=C][O][N][=Ring2][Ring1][Ring2] | C14C5CC2CCC1S2.c15ccc(Br)cc1.Cc1cc4on1 |
CHEMBL3936245 | Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)cc2)c(Cc2ccccc2)nn1C | Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)cc2)c(Cc2ccccc2)nn1C | [C][C][=C][Branch2][Ring2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][S][C] | S5(=O)(=O)c1ccc%10cc1.Cc1c6c7nn1C.c1%10cccc8c1.c19ccccc1.N4(C)C.N56.C48.C79 |
CHEMBL5913631 | Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCN[C@@H]4C3)ccc21 | Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCN[C@@H]4C3)ccc21 | [C][N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][P][Ring2][Ring2][Ring1] | Cn1c9nc2cc6ccc21.N15CCC2CCNC2C1.c19ccc%10n17.c1%10ccccc1.C18CC1.C56=O.C78 |
CHEMBL203940 | CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O | CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O | [C][C][Branch1][C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O] | c19ccc%10cc1Cl.c17ccc8cc1.c1%11ccc(F)cc1.CC4(C)C(=O)O.C5C6.O47.O58.O69.O%10%11 |
CHEMBL5305084 | Cc1cc(OCC(=O)Nc2nc(-c3ccccn3)cs2)no1 | Cc1cc(OCC(=O)Nc2nc(-c3ccccn3)cs2)no1 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][=N][O][Ring2][Ring1][Branch1] | Cc1cc6no1.c17nc8cs1.c18ccccn1.C5C4=O.O56.N47 |
CHEMBL6191530 | CC(C)CC1C2=C(Oc3cc(O)c(C=O)c(O)c31)C(C)(C)C(=O)C(C)(C)C2=O | CC(C)CC1C2=C(Oc3cc(O)c(C=O)c(O)c31)C(C)(C)C(=O)C(C)(C)C2=O | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | CC(C)CC1C2=C(Oc3cc(O)c(C=O)c(O)c31)C(C)(C)C(=O)C(C)(C)C2=O |
CHEMBL1306355 | Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccccc1 | Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccccc1 | [N][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cc4nn1S(=O)(=O)c1ccccc1.c15ccc(F)cc1.C35=O.O34 |
CHEMBL1477567 | CN1C(=O)C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O | CN1C(=O)C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O | [C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][O][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O] | CN1C(=O)C=5C(=O)N(C)C1=O.C=5c1ccc4c([N+](=O)[O-])c1.N14CCOCC1 |
CHEMBL1713510 | COc1ccc(C(CNC(=O)Cc2ccccc2F)N2CCCCC2)cc1 | COc1ccc(C(CNC(=O)Cc2ccccc2F)N2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c14ccc7cc1.c18ccccc1F.N15CCCCC1.C57C6.C3(=O)C8.CO4.N36 |
CHEMBL4069166 | Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1C1CCCC1 | Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1C1CCCC1 | [C][C][=C][Branch1][P][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][C][C][C][C][Ring1][Branch1] | Cc1c6c2ccc(Cl)cc2n14.c15cccc3n1.C14CCCC1.C3(=O)O.S56 |
CHEMBL599198 | CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)nc2c1c(=O)oc1ccccc12 | CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)nc2c1c(=O)oc1ccccc12 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c14nc6nc2c1c(=O)oc1ccccc12.c16ccc5cc1.C5(C)(C)C.CC3=O.N34 |
CHEMBL5574372 | NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1 | NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][Ring1][S][C][=C][Ring2][Ring1][=N] | NS(=O)(=O)c1ccc8cc1.c1%10ccc2ccccc2c1.c19ccc%10nn1.C5(=O)C7.C8C6.N56.S79 |
CHEMBL4978760 | CCc1nccn1CC(=O)N1CCC[C@@]2(CCC(=O)N(CC3CC3)C2)C1 | CCc1nccn1CC(=O)N1CCC[C@@]2(CCC(=O)N(CC3CC3)C2)C1 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][Ring1][S] | N14CCCC2(CCC(=O)N6C2)C1.c17nccn15.C5C4=O.C18CC1.CC7.C68 |
CHEMBL6035966 | Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C#N)cc2F)c1 | Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C#N)cc2F)c1 | [C][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][#C] | c15ncc(C#N)cc1F.Cc1ccc8c6c1.N13CCCC(C)C17.n18nccn1.C36=O.C47.N45 |
CHEMBL6062068 | CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12 | CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12 | [C][C][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1]... | c19nc%10c2c(N)nccn12.N14C2CCC(C2)C19.c1%10ccc7cc1.c16cc8ccn1.CC#CC4=O.C8(F)(F)F.C57=O.N56 |
CHEMBL6009717 | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@H]1C | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@H]1C | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C@H1][Ring1][S][C] | CCS(=O)(=O)c1ccccc16.c15nc2ccc(F)cc2s1.N14CCN5CC1C.C46=O |
CHEMBL185675 | CCCCOC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C | CCCCOC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C | [C][C][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C@@H1][C@][Branch1][#Branch1][O... | C1%19CC2(O)C%20C3C46COC4CC(O)C3(C)C(=O)C7C(=C1C)C2(C)C.c1%11cc8ccc19.C%10%12C(O)C%13=O.c1%12cccs1.CCCC%18.C5%17=O.C%14%11=O.C%15(C)=O.C%16(C)=O.O5%18.N%17%10.O%13%19.O%14%20.O8C.O9C.O%156.O%167 |
CHEMBL3187407 | CC(C)OC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1 | CC(C)OC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c18cc(Br)cnc15.N15CCC6CC1.C17CCCCC1.CC4C.C38=O.O34.N67 |
CHEMBL474129 | C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1 | C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1 | [C][C@H1][C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C][C][N][Ring2][Ring1][#C] | CC1CN6CCN1.c19ccc%10cc1.N15CCC8CC1.c17ccc(F)cc1.C%10CC5=O.C69.N78 |
CHEMBL5762967 | CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3[C@H](C)COC[C@@H]3C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3[C@H](C)COC[C@@H]3C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | [C][C][N][C][Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C]... | n1%14c6c2c3cc(ccc31)-c1cc(O)cc(c1)CC%12C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.N1%11C(C)COCC1C.c16cccnc15.C4(=O)C%10C(C)C.C1%13CCN8C1.C8(=O)C#CC%11.N7%10C.C7%13=O.CC%14.C95.O9C.N4%12 |
CHEMBL2376685 | CC(=O)Nc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1 | CC(=O)Nc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][O][C][=C][C][Branch1][C][F][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][=C][Ring1][S][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#Branch2] | c16cc(F)cc8c1%10.c19ccc(I)cc1F.c17ccc5cc1.CC4=O.C%10(N)=O.N47.O56.N89 |
CHEMBL1808760 | c1ccc(Oc2ccc(CNc3cc4c(cn3)[nH]c3ccccc34)cc2)cc1 | c1ccc(Oc2ccc(CNc3cc4c(cn3)[nH]c3ccccc34)cc2)cc1 | [C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N] | c18cc2c(cn1)[nH]c1ccccc12.c16ccc9cc1.c1ccc5cc1.O56.C79.N78 |
CHEMBL1492987 | Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c(C)c1 | Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c15nc([N+](=O)[O-])nn1C.Cc1ccc3c(C)c1.n13nnnc14.S45 |
CHEMBL1196379 | NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O | NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O | [N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | NC(C4)C(=O)CCC2=O.c14ccccc1.N12CCCC13.C3(=O)O |
CHEMBL120960 | Clc1ccc(SSc2ccc(Cl)cc2Cl)c(Cl)c1 | Clc1ccc(SSc2ccc(Cl)cc2Cl)c(Cl)c1 | [Cl][C][=C][C][=C][Branch1][#C][S][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring1][P] | Clc1ccc3c(Cl)c1.c14ccc(Cl)cc1Cl.S3S4 |
CHEMBL6040330 | CCOC(=O)Cn1c(=O)c2cc(S(=O)(=O)CC3(C)CC3)ccc2n(C)c1=O | CCOC(=O)Cn1c(=O)c2cc(S(=O)(=O)CC3(C)CC3)ccc2n(C)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n16c(=O)c2cc(S(=O)(=O)C7)ccc2n(C)c1=O.C4(=O)C6.C17(C)CC1.CC5.O45 |
CHEMBL6160096 | C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1 | C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][Branch1][C][F][=C][Ring1][#C][N][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][=N][C][=C][N][Ring1][Branc... | c18ncc2cc%12c3nccn3c2n1.c1%12c(Cl)c5cc6c1Cl.c19cc%10cc(F)c1%11.N1%10CCN7CC1.C=CC4=O.N49.C7C.N8%11.O5C.O6C |
CHEMBL3453204 | COc1ccc(C(O)CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | COc1ccc(C(O)CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | n16ccc(=O)n(C)c1=O.c14ccc7cc1.C7(O)C5.C3(=O)C6.CO4.N35 |
CHEMBL1549643 | Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1 | Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1 | [C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][C][Ring1][N][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn2c4ccnc2c15.c14cccnc1.c15ccccc1 |
CHEMBL5873885 | O=S(=O)(Nc1ccc(-c2nc(O[C@@H]3CCCC[C@@H]3O)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F | O=S(=O)(Nc1ccc(-c2nc(O[C@@H]3CCCC[C@@H]3O)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F | [O][=S][=Branch1][C][=O][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][O][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | O=S6(=O)c1cc(Cl)ccc1F.c18nc4c2cn[nH]c2n1.c17ccc8cc1.C15CCCCC1O.N67.O45 |
CHEMBL4106566 | CCc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1OCC1CC1 | CCc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1OCC1CC1 | [C][C][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][=C][N][Ring1][=N][C][C@@H1][Branch1][C][C][O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2][O][C][C][C][C][Ring1][Ring1] | c18nc9c2n1CC(C)OCC2.c17ccc8cc15.c19cc(C)nc(C)c1.C16CC1.CC7.O45.C46 |
CHEMBL367082 | N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1 | N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1 | [N][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc8cc1.N=C1N5CCN16.C16CCCCC1.c17ccco1.C8C4.C37=O.N34 |
CHEMBL1233882 | CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21 | CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21 | [C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | n14nc5c2c(N)ncnc21.c15ccc2ncccc2c1.CC4C |
CHEMBL3287770 | CCOC(=O)Cn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 | CCOC(=O)Cn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch2][Ring2][Ring1][N][C][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][O][=O][N][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Bran... | n16nc%11c2ccc%10nc21.n17c(N)nc9cc1=O.n1%11cc8nn1.C4(=O)C6.C9(F)(F)F.C%10(F)(F)F.CC5.O45.C78 |
CHEMBL3458695 | N#Cc1ccc(CNC(=O)C2=NN(c3ccccc3)C(=O)CN2)cc1 | N#Cc1ccc(CNC(=O)C2=NN(c3ccccc3)C(=O)CN2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | C4(=O)C1=NN7C(=O)CN1.N#Cc1ccc6cc1.c17ccccc1.C56.N45 |
CHEMBL1726434 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][N][Branch1][C][C][C][C][=C][Ri... | c1%10sc2c(c1%12)CC(C)(C)NC2(C)C.S9(=O)(=O)c1ccc%11cc1.N16CCN9CC1.C56=O.C7%11=O.C%12(N)=O.CC8.O58.N7%10 |
CHEMBL5784660 | O=C(O)c1cc2nc(-c3ccnc4[nH]ccc34)[nH]c2c(Cl)c1Cl | O=C(O)c1cc2nc(-c3ccnc4[nH]ccc34)[nH]c2c(Cl)c1Cl | [O][=C][Branch1][C][O][C][=C][C][N][=C][Branch1][=C][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][NH1][C][=Ring1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][Cl] | c15cc2nc6[nH]c2c(Cl)c1Cl.c16ccnc2[nH]ccc12.O=C5O |
CHEMBL353133 | CC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N(C)C1=O | CC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N(C)C1=O | [C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | CC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N(C)C1=O |
CHEMBL3357984 | Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31 | Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31 | [C][C][=N][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C][Branch1][C][C][O][C][Branch1][C][C][C][N][Ring2][Ring1][=Branch1][Ring1][Branch2] | Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31 |
CHEMBL4455990 | CN1C(=O)S/C(=C\c2cc(OCc3cncnc3)c(O)c(F)c2Br)C1=O | CN1C(=O)S/C(=C\c2cc(OCc3cncnc3)c(O)c(F)c2Br)C1=O | [C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=N][=C][\C][=C][C][Branch1][O][O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][S][Br][C][Ring2][Ring1][Branch2][=O] | C=6c1cc5c(O)c(F)c1Br.CN1C(=O)SC=6C1=O.c17cncnc1.O45.C47 |
CHEMBL1317042 | OCC(O)C(O)[C@H](O[C@H]1OC(CO)C(O)C(O)C1O)[C@H](O)CO | OCC(O)C(O)[C@H](O[C@H]1OC(CO)C(O)C(O)C1O)[C@H](O)CO | [O][C][C][Branch1][C][O][C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O] | OCC(O)C(O)C2C(O)CO.C13OC4C(O)C(O)C1O.O23.C4O |
CHEMBL1163371 | Cc1ccc(C2=NN(CN3CCCCC3)C(=O)CC2)cc1 | Cc1ccc(C2=NN(CN3CCCCC3)C(=O)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C2=NN4C(=O)CC2)cc1.C4N1CCCCC1 |
CHEMBL1567208 | Cc1cc(C)c(-c2cc(C(=O)Nc3cc(C)ccc3C)n[nH]2)c(O)c1 | Cc1cc(C)c(-c2cc(C(=O)Nc3cc(C)ccc3C)n[nH]2)c(O)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][NH1][Ring1][S][C][Branch1][C][O][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c7c(O)c1.c15cc(C)ccc1C.c17cc6n[nH]1.C46=O.N45 |
CHEMBL541191 | CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](C)(Cc2ccccc2)CC1.O.O | CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](C)(Cc2ccccc2)CC1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][C][C][N+1][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | CCCCCCCCCCCCCCCCCC3.C16CC[N+]5(C)CC1.O3P(=O)([O-])O4.c17ccccc1.C4C6.C57 |
CHEMBL4527760 | CCCC[C@H](N)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1 | CCCC[C@H](N)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1 | [C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | CCCCC(N)C(=O)NNc1ccc8cc1.c19c[nH]c2ccccc12.C7(C9)C4=O.c1%10ccccc1.C58=O.N57.O46.C6%10 |
CHEMBL5814031 | C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1 | C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1 | [C][C@H1][Branch1][P][N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][Cl][C][=N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c16nc2c(Cl)ccc(Cl)c2c(=O)n17.c14nc(N)nc(N)c1Cl.c17cccc5c1.CC36.C5(N)=O.N34 |
CHEMBL3894047 | Cc1cc(C)c(-c2nc3c([nH]2)CCN(C(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 | Cc1cc(C)c(-c2nc3c([nH]2)CCN(C(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][N] | c17nc2c([nH]1)CCN5CC2.Cc1cc(C)c7cc16.c18ccc(C#N)cc1.N14CC8C1.C5(C)C.C46=O |
CHEMBL513690 | CC(C)COc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1[N+](=O)[O-] | CC(C)COc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1[N+](=O)[O-] | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1] | c15ccc6cc1[N+](=O)[O-].c16nc7n[nH]1.c17cccnc1.CC(C)C4.O45 |
CHEMBL6061251 | Cc1ccc(-c2cnc(N3CC4CNCC(C3)O4)nc2-c2ccc(C#N)cc2)cc1 | Cc1ccc(-c2cnc(N3CC4CNCC(C3)O4)nc2-c2ccc(C#N)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch1][S][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][N][=C][Ring1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=N] | N15CC2CNCC(C1)O2.c17cnc5nc16.c16ccc(C#N)cc1.Cc1ccc7cc1 |
CHEMBL1668398 | CC(C(=O)c1cc2ccccc2[nH]1)c1cccnc1 | CC(C(=O)c1cc2ccccc2[nH]1)c1cccnc1 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13cc2ccccc2[nH]1.c14cccnc1.CC4C3=O |
CHEMBL5878636 | CC(=O)N(Cc1cccnc1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 | CC(=O)N(Cc1cccnc1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][N][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c1%12cccc2nc8nn12.c19ccc%12cc1.c1%11cccnc1.CC5=O.N579.C6%10=O.C1%10CC1.C7%11.N68 |
CHEMBL2035916 | CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | [C][C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][C][C][C@@H1][C@@][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring... | C18CCC27CCC3(C)C(CCC4C5(C)Cc6c[nH]nc6C(C)(C)C5CCC43C)C12.CC8C.C7(=O)O |
CHEMBL5180579 | COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccccc4)nn3)cc2)C1 | COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccccc4)nn3)cc2)C1 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1] | c18ccc9cc1.n19cc%10nn1.c1%10ccccc1.C17CN6C1.C57=O.CO5.C68 |
CHEMBL6058718 | C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(CCO)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N | C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(CCO)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N | [C][C@@H1][O][C][C][Branch2][Branch1][O][C][C][N][Branch2][Ring2][S][C][=C][N][=C][C][Branch2][Ring1][=C][N][C][C][C][C][=N][C][Branch1][=N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][=C][C][=C][Ring1][=C][Ring2][Ring1][C][=N][NH1][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C@... | CC1OCC2(CCN8CC2)C1N.N19CCCc2nc%11ccc21.c18cnc2c9n[nH]c2n1.c1%11cnn%10c1.C%10CO |
CHEMBL1526555 | O=C1CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccccc1 | O=C1CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccccc1 | [O][=C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CN3CC(=O)N14.S3(=O)(=O)c1ccccc1.c15ccccc1.C4C5 |
CHEMBL3233566 | N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1 | N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1 | [N][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1] | N#CC1CCCN12.c15nc[nH]n1.C2(=O)C4.C35=O.N34 |
CHEMBL1098923 | N#Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3n2)cc1 | N#Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | N4C(=S)NN=Cc1ccc2ccccc2n1.N#Cc1ccc4cc1 |
CHEMBL1549225 | COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21 | COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C3(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.c14ccccc15.CO4.N35 |
CHEMBL5955267 | CC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c(-c4ncn[nH]4)cc1F)n3CCCCO2)C(N)=O | CC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c(-c4ncn[nH]4)cc1F)n3CCCCO2)C(N)=O | [C][C][C@H1][Branch2][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][N][F][N][Ring2][Ring1][Ring1][C][C][C][C][O][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O] | c16cc2c3c(c1)nc7n3CCCCO2.c17cc(F)c8cc1F.CCC5C(N)=O.c18ncn[nH]1.O56 |
CHEMBL349121 | Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 | Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][O][C][Branch2][Ring1][N][O][C][C][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P] | c19nc2ccccc2[nH]1.Fc1ccc%10cc1.N17CCN8CC1.c1%11ccc(F)cc1.C5%10%11.C6C7.O56.C89 |
CHEMBL3504500 | CN1CCN(Cc2cn3c(n2)CN(C2CCOCC2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | CN1CCN(Cc2cn3c(n2)CN(C2CCOCC2)CC3)CC1 | [C][N][C][C][N][Branch2][Ring1][O][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | c16cn2c(n1)CN5CC2.CN1CCN4CC1.C15CCOCC1.C46 |
CHEMBL5960331 | CC(C)(C)n1ncc(OCc2ccc(COCCF)c(Br)c2)c(Cl)c1=O | CC(C)(C)n1ncc(OCc2ccc(COCCF)c(Br)c2)c(Cl)c1=O | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][O][C][C][F][C][Branch1][C][Br][=C][Ring1][N][=C][Branch1][C][Cl][C][Ring2][Ring1][Branch1][=O] | n17ncc6c(Cl)c1=O.c18ccc9c(Br)c1.CC7(C)C.C5CF.O36.C38.C49.O45 |
CHEMBL1545588 | COc1ccccc1-n1c(S)nnc1CCn1nc(C)c(Br)c1C | COc1ccccc1-n1c(S)nnc1CCn1nc(C)c(Br)c1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C] | n13nc(C)c(Br)c1C.c12ccccc15.n15c4nnc1S.C4C3.CO2 |
CHEMBL4995486 | C[C@@H](C(=O)NCCc1csc(N)n1)N1CCN(C)CC1 | C[C@@H](C(=O)NCCc1csc(N)n1)N1CCN(C)CC1 | [C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | N13CCN(C)CC1.c15csc(N)n1.CC3C2=O.C4C5.N24 |
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