chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4283548 | O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 |
CHEMBL4283634 | Clc1ccc(-c2nc3ccc(-c4ccccn4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4283635 | COc1ccc(Oc2c(/C=N\OCc3c(Cl)c(-c4ccc(Cl)cc4)nn3C)c(C)nn2C)cc1 |
CHEMBL4283636 | CCOC(=O)C1=C(N/N=C(/C#N)C(=O)OCC)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4283637 | CSc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1 |
CHEMBL4283716 | CC1CC(=O)C(=CNc2ccccc2O)C(=O)C1 |
CHEMBL4283717 | CC1(C)O[C@H]2O[C@H](CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1 |
CHEMBL4283718 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(F)cc2)c1 |
CHEMBL4283719 | O=C(NC1CC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4283720 | COc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4283721 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCC1CC1 |
CHEMBL4228775 | COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C |
CHEMBL4283811 | CCCCCCCC(=O)Nc1ccc2c(c1)nc(N)n2CCCc1ccccc1.Cl |
CHEMBL4283812 | CCCCCC[C@@H](O)c1c(O)ccc(O)c1CO |
CHEMBL4283813 | CCCCNc1nc(N)nc2c1CN(Cc1ccc(C(C)(C)C)cc1)CC2 |
CHEMBL4283902 | CNc1nc(Nc2cnc(-n3cnc(C)c3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1 |
CHEMBL4283903 | C[C@H](Oc1cncc(-c2ccc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl |
CHEMBL4283904 | CCOc1ccc(-c2cnn(C)c2-c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4283905 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCOCC1 |
CHEMBL4283980 | CN(CCNc1nccc2ccccc12)CCNc1ccnc2cc(Cl)ccc12 |
CHEMBL4283981 | c1ccc2c(c1)CCC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2 |
CHEMBL4283982 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(Cl)cc1)CC2 |
CHEMBL4283983 | COC(=O)[C@]1(Cc2ccc(O)c(C[C@@H](O)C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 |
CHEMBL4284064 | CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnn(CCO)c4)c3)ccc12 |
CHEMBL4284065 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)NCCc1cccnc1 |
CHEMBL4284066 | Cc1cc(O)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)o1 |
CHEMBL4284067 | COC(=O)/C(=C/c1ccc(OC)cc1)CCCCP(=O)(O)O |
CHEMBL4284068 | CS(=O)(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4284147 | O=C(c1ccc(F)cc1)C(Br)C(Br)c1ccc(F)cc1 |
CHEMBL4284148 | Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(N)ncnc21 |
CHEMBL4284149 | CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc1-2 |
CHEMBL4284150 | COc1ccc2c(c1O)COC[C@@H]2c1cc(OC)c(OC)c(OC)c1 |
CHEMBL4284151 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C |
CHEMBL4284152 | CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3oc(=O)[nH]c3c2)CC1 |
CHEMBL4284153 | CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(NCC5(O)CCOCC5)cc4)c3)ccc12 |
CHEMBL4284240 | COc1ccc2c(c1)CC(n1c(C)nc3ccc(-c4cc(N)nc(N)c4)nc31)C2 |
CHEMBL4284241 | Cc1ccc(COc2nc(N)nc3[nH]nnc23)cc1 |
CHEMBL4284242 | Cn1cnnc1SCCc1nnc(SCC(=O)Nc2nc3ccc(Cl)cc3s2)o1 |
CHEMBL4284243 | COc1ccc(/C=C/C(=O)Nc2cc(N3CCOCC3)ncn2)cc1 |
CHEMBL4284322 | OC12CC3CC(C1)CC(NCc1ccc(N4CCCCCC4)cn1)(C3)C2 |
CHEMBL4284323 | Cc1ccn2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12 |
CHEMBL4284324 | O=C(Nc1ncnc2c1cnn2CCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2 |
CHEMBL4284325 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1 |
CHEMBL4284326 | CC(=O)NCC12CC3CC(C1)CC(CC(=O)O)(C3)C2 |
CHEMBL4284327 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1 |
CHEMBL4284412 | COc1cc(C(=O)c2cnn(-c3cc(C)ccc3C)c2N)cc(OC)c1OC |
CHEMBL4284413 | O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccccc2C1=O |
CHEMBL4284414 | CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1 |
CHEMBL4284415 | Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C |
CHEMBL4284416 | CCCCCCCCCCCCCCCCCCC/C=C/C(=O)O |
CHEMBL4284417 | Cc1c(C)c2c(c(C)c1OCc1ccc(-c3ccccc3C(=O)O)cc1)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 |
CHEMBL4284418 | CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4COC4)CC3)n2c1)S(C)(=O)=O |
CHEMBL4284500 | C[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O |
CHEMBL4284501 | CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4284502 | CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1 |
CHEMBL4284503 | CCCC(CC)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3nc(C)c(O)c(C)c32)c1C |
CHEMBL4284504 | COc1ccc(CCNC(=O)NC(=O)c2ccc(OC)cc2)cc1 |
CHEMBL4284581 | Cc1ccc2[nH]cc(C(c3c[nH]c4ccc(C)cc34)P(=O)(OC(C)C)OC(C)C)c2c1 |
CHEMBL4284582 | CN(C)CCCCN(C(=O)O)c1cccc(Cn2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1 |
CHEMBL4284583 | COc1ccccc1C(=O)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1 |
CHEMBL4284584 | Nc1oc2c(N(c3ccccc3)c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4284585 | COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc1OC |
CHEMBL4284667 | CCCCCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C(C)C)cc1 |
CHEMBL4284668 | O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1 |
CHEMBL4284669 | COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O |
CHEMBL4284670 | CCOC(=O)c1c(C)nc2c(O)c(Br)cc(Br)c2c1C |
CHEMBL4284671 | COCCN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O |
CHEMBL4284760 | O=[N+]([O-])c1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4284761 | CCNc1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2C)ccn1 |
CHEMBL4284762 | CCCCCN1CCN(C2CCCCC2)CC1 |
CHEMBL4284763 | CC1(C)CCc2c(c3ccccc3c3nc(-c4c(Cl)cccc4Cl)[nH]c23)O1 |
CHEMBL4284852 | Clc1ccc(COc2cncc(C3=CCNCC3)c2)c(Cl)c1 |
CHEMBL4284853 | Cc1cc2[nH]c(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4284854 | Cc1nc2ccccc2nc1CCC(=O)N/N=C/c1ccc(N(C)C)cc1 |
CHEMBL4284855 | O=C(O)c1ccnc(-n2nccc2-c2ccc3cn[nH]c3c2)c1 |
CHEMBL4284856 | CCc1cc(/C(N)=[S+]/[O-])ccn1 |
CHEMBL4284934 | CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 |
CHEMBL4284935 | CCCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2 |
CHEMBL4284936 | NS(=O)(=O)c1ccc(-n2nc(-c3cccs3)cc2-c2cnn(-c3ccccc3)c2)cc1 |
CHEMBL4284937 | CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)s2)C1=O |
CHEMBL4285013 | Nc1nc2oc3ccc(C4=CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4285014 | CC(C)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4285015 | c1ccc2c(c1)CC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2 |
CHEMBL4285016 | CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccco1 |
CHEMBL4285017 | O=C(c1ccc(Cl)c(C(F)(F)F)c1)C(Cl)Cl |
CHEMBL4285096 | Oc1ccc2cc1Oc1ccc(cc1)CCc1cn(nn1)CC2 |
CHEMBL4285097 | CN(CC(=O)N(Cc1ccc(N2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4285098 | c1ccc(Cn2cc(CN3CCCCC3)c3ccccc32)cc1 |
CHEMBL4285099 | O=C(N/N=C/c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccncc1 |
CHEMBL4285100 | CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cn12 |
CHEMBL4285183 | CC1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4285184 | Cc1ccc(/N=C2/NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)S2)cc1 |
CHEMBL4285185 | COc1ccc(CCCC(=O)Nc2ccc(Cl)cc2)cc1 |
CHEMBL4285186 | NS(=O)(=O)c1ccc2c(c1)[C@H]1CCC[C@H]1[C@@H](c1ccc(Br)cc1)N2 |
CHEMBL4285269 | O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)cn2)c(F)c1 |
CHEMBL4285270 | CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-] |
CHEMBL4285271 | COCC(=O)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4285272 | COCCOCCOCCOCCN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)CCOCCOCCOCCOC)cc3)C2=O)cc1 |
CHEMBL4285273 | COc1ccc(N2CCN(Cc3cc4cc(c3O)Oc3ccc(cc3)CCc3ccc(CN5CCN(c6ccc(OC)cc6)CC5)c(O)c3-c3ccc(cc3O)CC4)CC2)cc1 |
CHEMBL4285274 | Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(Cl)c1 |
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