chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288232 | N=C(N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4288233 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N... |
CHEMBL4288234 | CC[C@H](C)C1=C(O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1OC |
CHEMBL4288235 | CCn1c(C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4288236 | C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4288316 | CCCN(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O |
CHEMBL4288317 | CS(=O)(=O)c1cccc([C@H](CO)NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 |
CHEMBL4288318 | CCc1c(-c2ccc(F)cc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O |
CHEMBL4288319 | O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21)c1ccc(F)c(F)c1 |
CHEMBL4288399 | Cc1ccc(N2CCN(c3ccc(/C=N/Nc4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1 |
CHEMBL4288400 | N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccc(Cl)cc2Cl)C1=O |
CHEMBL4288401 | O=C(CCCOc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO |
CHEMBL4288402 | C=CCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C |
CHEMBL4288403 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O |
CHEMBL4288404 | COc1cc(-n2cc(COc3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)cc(OC)c1OC |
CHEMBL4288405 | NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)cc2)c1 |
CHEMBL4288488 | Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)cc1 |
CHEMBL4288489 | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O |
CHEMBL4288490 | CCCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL4288491 | Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288492 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccncc1 |
CHEMBL4288493 | O=C(C1CC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4288581 | O=C(NC1CC2(CCCCC2)NC2(CCCCC2)C1)c1cc2cc(F)c(Cl)cc2[nH]1 |
CHEMBL4288582 | COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(OC)c1 |
CHEMBL4288583 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1O |
CHEMBL4288584 | Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)cc2Cl)c(F)c1 |
CHEMBL4288668 | CN(C)CCOc1ccccc1/C=C1\COc2ccccc2C1=O |
CHEMBL4288669 | COc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)c1 |
CHEMBL4288670 | Nc1oc2c(-c3cccc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288671 | O=C(c1ccc(-c2ccccc2)cc1)N1N=C(c2ccc(F)cc2)CC1(O)c1ccc(F)cc1 |
CHEMBL4288672 | CC[C@@]12CCCN3CC[C@]4(c5c(O)ccc([C@H]6C[C@@]7(CC)CCCN8CC[C@]9(C(=O)c%10ccccc%10N69)[C@H]87)c5N[C@@H]4CC1)[C@H]32 |
CHEMBL4288754 | O=C(O)c1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4288757 | CC12CCCC(C(=O)Nc3nc4cc(Cl)cc(Cl)c4s3)(CCC1)C2 |
CHEMBL4288758 | Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCNCC4)cc3)ncc1CC2 |
CHEMBL4288759 | O=c1nc(Nc2ccc(-c3cnc4ccccc4c3)cc2)c2cccnc2n1O |
CHEMBL4288842 | O=C(Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccccc1 |
CHEMBL4288843 | COc1c(C(=O)NCc2ccccc2)nc(Cc2ccccc2C(F)(F)F)n(C)c1=O |
CHEMBL4288844 | COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1 |
CHEMBL4288845 | CC(C)N(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4283445 | COC(=O)c1cccc(-n2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2)c1 |
CHEMBL4283446 | COc1ccc(CCNC(=O)CNc2ccc(Cl)cc2)cc1 |
CHEMBL4283447 | O=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccc(Br)cc1 |
CHEMBL4283448 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(n2cc(-c3ccccc3)cn2)CC1 |
CHEMBL4283449 | Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3ccccc3oc2=O)cc1 |
CHEMBL4283523 | O=C(C[n+]1cccc2ccccc21)C12CC3CC(CC(C3)C1)C2.[Br-] |
CHEMBL4283524 | COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4cc(OC)c(OC)c([N+](=O)[O-])c4)c(C)c3)sc2c1 |
CHEMBL4283525 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1ncc(-c2ccc(Cl)s2)o1 |
CHEMBL4283526 | COc1cccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)c1 |
CHEMBL4283527 | C/C=C(\C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O |
CHEMBL4283528 | CCOC(=O)c1cnc(N2CCN(Cc3cccc(Br)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4283529 | COC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 |
CHEMBL4283530 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C |
CHEMBL4283531 | COCCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1 |
CHEMBL4283532 | NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 |
CHEMBL4283615 | N#Cc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 |
CHEMBL4283616 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2F)C1 |
CHEMBL4283617 | O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)c1cccs1 |
CHEMBL4283618 | O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4283619 | COC(C)(C)CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4283620 | COc1ccc(-c2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4283621 | C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@@H]2[C@]34C1 |
CHEMBL4283704 | CCC1Cc2cc(OCCN3CCCC3=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4283705 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4283706 | COc1c(/C=C/C(=O)O)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2 |
CHEMBL4283707 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)Cc4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4283796 | CCN(CC(=O)O)CC(=O)N1CCC[C@H]1c1cc(C(=O)Nc2ncc(F)s2)c(C)s1 |
CHEMBL4283797 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)c4c(F)ccc(F)c4F)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4283798 | CC(C)(C)c1ccc(Cn2cc(/C=C3\CC[C@@H]4[C@H]5CCCN6CCC[C@H](CN4C3=O)[C@@H]56)c3ccccc32)cc1 |
CHEMBL4283799 | FC1(F)CCC(Nc2nc(NC3CCN(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4283800 | CCCCCCCCc1ccc(C(C[C@@H]2CCCN2)OC)cc1.Cl |
CHEMBL4283801 | Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(=O)N/N=C1/C(=O)Nc3ccccc31)=C(N)N2 |
CHEMBL4283881 | CC(=O)NCC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4283882 | C[C@]1(NC(=O)CCl)C2CC[C@@]3(C)N=C(CCl)C1CC3C2 |
CHEMBL4283883 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CC2 |
CHEMBL4283884 | CCC[N+](C)(C)[C@H]1CC[C@H](O[C@H]2CCC[C@H](CC)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)O[C@@H]1C.[I-] |
CHEMBL4283885 | CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)ncc3F)cc2C12CCCC2 |
CHEMBL4283886 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc5c([nH]c6ccccc65)c(-c5ccc(C(F)(F)F)cc5)n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4283887 | CC(C)N(CCCNC(=O)Nc1ccc(F)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4283888 | Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H]2OC(=O)N(C(C)C)C2=N)no1 |
CHEMBL4283889 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)=C2c1ccccc1 |
CHEMBL4283890 | O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)ccc12 |
CHEMBL4283891 | CC[C@@H](C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1 |
CHEMBL4283966 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C#N)c2)n1)C1CC1 |
CHEMBL4283967 | COC(=O)CCCCOc1cccc2c(C(=O)c3ccc(OC)cc3)cn(CC3CCOCC3)c12 |
CHEMBL4283968 | c1nc(-c2cn[nH]c2)c2cnn(CCN3CCCCC3)c2n1 |
CHEMBL4283969 | C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O |
CHEMBL4283970 | O=C(O)CCCC(=O)Nc1cc(N2CCOCC2)ncn1 |
CHEMBL4284049 | Cn1cc(CCCNC(=N)CCl)c2ccccc21 |
CHEMBL4284050 | Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1ccccc1 |
CHEMBL4284051 | COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1 |
CHEMBL4284052 | CCOc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-] |
CHEMBL4284053 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(=O)(=O)C(C)C)cn23)CC1 |
CHEMBL4284130 | CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccc(C(=O)OC)cc2)s1 |
CHEMBL4284132 | COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)c(Cl)c1OC |
CHEMBL4284133 | CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1 |
CHEMBL4284134 | COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccccc2C(C)=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C |
CHEMBL4284135 | Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnc3ccccc23)o1 |
CHEMBL4284136 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=S)CC#N)CC12CC2 |
CHEMBL4284226 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2 |
CHEMBL4284227 | CCCN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O |
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