chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4294211 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1 |
CHEMBL4294212 | CCC(C)SC(=S)NCC/C=C/[S+](C)[O-] |
CHEMBL4294213 | Cl.Cl.Cl.Cl.Cl.Cl.NCCCNCCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCNCCCN)C3=O |
CHEMBL4294214 | O=C(O)CCSc1nnc(-c2cccnc2)n1CCc1ccccc1 |
CHEMBL4294310 | CC(Cc1nsc(Nc2ccc(Cl)c(Cl)c2)n1)NC1CC(C)(C)NC(C)(C)C1 |
CHEMBL4294311 | CN1CCN(CC2=C(Cl)c3cc(Cl)ccc3SC2)CC1 |
CHEMBL4294312 | O=C(O)c1ccc(/C=N/NC(=O)c2ccncc2)cc1 |
CHEMBL4294313 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ncc(C(=O)O)o1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4294314 | COc1cc2c(cc1OC)C(=O)/C(=C\c1cn(-c3ccc(Cl)cc3)nc1-c1cc3ccccc3oc1=O)C2 |
CHEMBL4294315 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)CCC(=O)OCCNC(=O)c6cc7ccc(N(CC)CC)cc7oc6=O)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4294316 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4294317 | Cc1cc(C)n(CCOC(=O)c2ccc(N3CCNC3=O)cc2)n1 |
CHEMBL4294400 | CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-] |
CHEMBL4294401 | CN(C)CCCNc1nc(Oc2c(F)c(F)c(F)c(F)c2F)nc(N2CCCc3ccccc3C2)n1 |
CHEMBL4294402 | COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O |
CHEMBL4294403 | C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1 |
CHEMBL4294404 | CC1(CCNCc2ccc3c(c2)OCCO3)OCCc2sccc21 |
CHEMBL4294405 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(C(F)(F)F)cc5Cl)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1 |
CHEMBL4294406 | CC(F)(F)c1cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4294487 | CC(=O)c1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4294491 | CCCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(C)=O |
CHEMBL4294492 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 |
CHEMBL4294493 | Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1 |
CHEMBL4294494 | CC(=O)NC1=NN(C(C)=O)C2(CCCCCC2)S1 |
CHEMBL4294582 | O=C(O)CC(c1ccncc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1 |
CHEMBL4294583 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |
CHEMBL4294584 | COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1ccc(OC)c(OC)c1 |
CHEMBL4294585 | CCCN1CN(CC(=O)OC)CSC1=S |
CHEMBL4294586 | O=[N+]([O-])c1ccc(Oc2ccc(NC(=S)Oc3ccc(O)cc3)cc2)cc1 |
CHEMBL4294669 | CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2OCC)cc1 |
CHEMBL4294670 | CCOC(=O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1 |
CHEMBL4294671 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCOP(=O)([O-])OCC[N+](C)(C)C)=C2c1ccccc1 |
CHEMBL4294672 | CCC1(CC)SC(NC(C)=O)=NN1C(C)=O |
CHEMBL4294673 | COc1cc(C2CC(C(=NNc3ccc(C)cc3)C3=NC(=S)NC(c4ccc(O)c(OC)c4)C3)=NC(=S)N2)ccc1O |
CHEMBL4294674 | COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCc1ccccc1 |
CHEMBL4294675 | CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccncc3)cnc2[nH]1 |
CHEMBL4294755 | Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)Nc2ccccc2)c1 |
CHEMBL4294756 | CCOC(=O)CCCSc1nnc2c3nncn3c3ccccc3n12 |
CHEMBL4294757 | O=C(CCCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4294758 | O=C(c1ccc(F)cc1)N1N=C(c2ccc(F)cc2)CC1(O)c1ccc(F)cc1 |
CHEMBL4294836 | COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1 |
CHEMBL4294837 | COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C=O)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] |
CHEMBL4294838 | COc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)cnc2N)cc1 |
CHEMBL4294839 | CCCCSc1ccc2nc(NC(=O)OCCC)sc2c1 |
CHEMBL4294840 | COc1ccc([C@@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4294923 | Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1 |
CHEMBL4294924 | CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2OC)c1Cl |
CHEMBL4294925 | Cc1cc(CN2CCC3(CC2)OCCc2sccc23)c(C)n1-c1ccccc1 |
CHEMBL4294926 | Clc1ccccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4294927 | O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)Cc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)nn3)cc2)oc2ccccc12 |
CHEMBL4294928 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccc(C#N)cc3)nn2)cc1 |
CHEMBL4295021 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnccn23)CC1 |
CHEMBL4295022 | O=C(N/N=C/c1cccn1CCCN1CCCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1 |
CHEMBL4295023 | C[C@@H]1N[C@@H](c2c[nH]nn2)[C@H](O)[C@@H]1O |
CHEMBL4295024 | Oc1nnn(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1 |
CHEMBL4295025 | C/C=C(/C)C(=O)OCC1(C)[C@@H]2C[C@@H](C)[C@@]34C=C(C)[C@H](OC(=O)/C(C)=C\C)[C@@]3(O)[C@H](O)C(C)=C[C@H](C4=O)[C@@H]21 |
CHEMBL4295026 | CCCC(C)Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O |
CHEMBL4295107 | CC1(C)CC(=O)C(=CNc2ccc(Br)cc2)C(=O)C1 |
CHEMBL4295108 | CCCCCCCCCCCCCCCCOCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]4NC(=O)[C@H](NC(O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)nn1 |
CHEMBL4295109 | COCCOCCOCCOCCOCCOCCOCOc1c(C(C)C)cccc1C(C)C |
CHEMBL4295110 | O=C(O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1 |
CHEMBL4295111 | NC(=O)c1ccc(-n2cnc3ccc(-c4ccncc4)cc32)cc1 |
CHEMBL4295188 | CC(C)Oc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4295189 | Cc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(C)c1-c1ccc(F)cc1 |
CHEMBL4295190 | N#Cc1c(N)[nH]c(-c2cccc(Cl)c2)c1C(=O)c1ccccc1Cl |
CHEMBL4295191 | COc1cc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc(OC)c1 |
CHEMBL4297405 | NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O |
CHEMBL4297406 | CC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O |
CHEMBL4297407 | COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/[123I] |
CHEMBL4297408 | CC[C@@H]1SC2(CCN(C)CC2)NC1=O |
CHEMBL4297409 | COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1 |
CHEMBL4297646 | Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1 |
CHEMBL4297648 | [O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 |
CHEMBL4297649 | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(N3C[C@@H](C)CC3(C)C)n2)c1 |
CHEMBL4297650 | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)... |
CHEMBL4297651 | CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3)C1)CO2 |
CHEMBL4297653 | [Ba] |
CHEMBL4297655 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
CHEMBL4297656 | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
CHEMBL4293971 | Cc1nccn1CCCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1 |
CHEMBL4293972 | c1ccc(OCc2cccnc2)cc1 |
CHEMBL4293973 | Cc1cc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1 |
CHEMBL4293974 | CC(=O)Nc1ccc(OC(=S)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 |
CHEMBL4294049 | COc1ccc(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)c(F)c1 |
CHEMBL4294050 | N=C(N)NCCCNC(=O)c1cc2c(NCCCCCN)c3c(c(NCCCCCN)c2o1)C(=O)c1ccccc1C3=O |
CHEMBL4294051 | CC(C)N1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1=O |
CHEMBL4294052 | FC(F)(F)c1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br |
CHEMBL4294128 | CCCCOCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 |
CHEMBL4294129 | CCCCCCCCCCCCCCCCNC(=O)CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O |
CHEMBL4294130 | CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
CHEMBL4294131 | CCCCC(C=C1C(=O)CCC1CC(=O)OC)CC |
CHEMBL4294132 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2/C=C/c2ccc(F)cc2)c1 |
CHEMBL4294133 | COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)c1 |
CHEMBL4294134 | Cc1ccc2oc(-c3cccc(NC(=O)NCc4ccccc4)c3)nc2c1 |
CHEMBL4294135 | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O |
CHEMBL4294215 | c1coc(-c2nc3ccc(-c4cc5ccccc5o4)cc3nc2-c2ccco2)c1 |
CHEMBL4294216 | O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 |
CHEMBL4294217 | O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O |
CHEMBL4294218 | CC(F)(F)c1cncc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1 |
CHEMBL4294219 | COc1ccccc1CNCCn1cnc(-c2cc(C(=O)O)ccn2)c1 |
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