chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15816 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(OC)c1 |
CHEMBL15744 | CC1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 |
CHEMBL15747 | Cc1cc2c(s1)CN(C)CC2c1c(Cl)cccc1Cl |
CHEMBL15748 | Cc1ccc(C2CN(C)Cc3sc(CO)cc32)cc1 |
CHEMBL15749 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)N=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 |
CHEMBL296000 | O=[N+]([O-])c1cc(O)c(O)cc1CNCCCCCCNCCSSCCNCCCCCCNCc1cc(O)c(O)cc1[N+](=O)[O-] |
CHEMBL15498 | O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1 |
CHEMBL15499 | C[C@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@@H](C)N1 |
CHEMBL15585 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1 |
CHEMBL15587 | COc1cc(N)c(Cl)cc1C(=O)NCC1CC2CCCCN2C1 |
CHEMBL15588 | Cc1ccc(C2CN(C)Cc3sc(Cl)cc32)cc1 |
CHEMBL15589 | CNCCSC1Cc2ccccc2Sc2ccc(F)cc21 |
CHEMBL15797 | c1cnccn1 |
CHEMBL15892 | Cc1cc2c(s1)CN(C)CC2c1ccc(Cl)cc1 |
CHEMBL15893 | COc1ccc(CC(=O)CC(=O)NC2CCOC2=O)cc1 |
CHEMBL15894 | CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CC(C)NC(C)C3)c(F)c21 |
CHEMBL15897 | FC(F)(F)c1ccccc1 |
CHEMBL15817 | CCCc1cc(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)cc2c1OC(C(=O)O)CC2 |
CHEMBL15818 | C=C(c1cc(Cl)cc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15819 | N#Cc1ccccc1 |
CHEMBL15922 | CN(CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL561 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 |
CHEMBL15837 | COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1 |
CHEMBL15840 | Cn1c(-c2c(Cl)cc(O)cc2Cl)cc2c(Cl)cc(O)cc21 |
CHEMBL15841 | CCOC(=O)c1ccc(O)cc1 |
CHEMBL15842 | Nc1ccc(NC(=O)OCCCc2c[nH]cn2)cc1 |
CHEMBL15590 | O=C(CC(=O)NC1CCOC1=O)CC1CCCCC1 |
CHEMBL15591 | Nc1ccc2c(c1)NC(=O)c1cc(N)cnc1O2 |
CHEMBL15335 | CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 |
CHEMBL15337 | O=S(=O)(O)CCCCCCn1ccnc1 |
CHEMBL16056 | O=C(NCC1CCCCC1)OCCCc1c[nH]cn1 |
CHEMBL16058 | O=C1CC(c2cccc(F)c2)Nc2cc3c(cc21)OCO3 |
CHEMBL16059 | CC(Nc1ccc(C2=NNC(=O)CC2)cc1)c1ccncc1 |
CHEMBL3309272 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccc(Cl)cc1Cl |
CHEMBL15924 | O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14 |
CHEMBL16014 | O=C(CSCc1ccccc1)NC1CCOC1=O |
CHEMBL16015 | O=C(COCc1ccccc1)NC1CCOC1=O |
CHEMBL15844 | c1ccc2[nH]ccc2c1 |
CHEMBL576 | O=C(O)CCC(=O)O |
CHEMBL564 | CN(C)CCCN1c2ccccc2Sc2ccccc21 |
CHEMBL15847 | CCCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1 |
CHEMBL15848 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO |
CHEMBL15849 | CCC(C)=O |
CHEMBL3310426 | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL15339 | O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O |
CHEMBL15420 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)N=C(C)c3ccccc32)C(C)C)cc1 |
CHEMBL15422 | CN1Cc2sc(Br)cc2C(c2ccccc2)C1 |
CHEMBL15423 | Cc1c(C(=O)NCCc2ccc(F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL16061 | Fc1cccc(CNc2nc(C(F)(F)F)nc3ccccc23)c1 |
CHEMBL15703 | COc1ccccc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15704 | C=C(c1cc(Cl)c(Cl)cc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15705 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 |
CHEMBL15706 | COc1cccc2c(O)cc(-c3ccccc3)nc12 |
CHEMBL16016 | O=c1ccc(Cc2ccc3ccccc3c2)c(Cl)o1 |
CHEMBL16018 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)C(C)C)c1ccc2c(c1)OCO2 |
CHEMBL16019 | COc1ccc(COC(=O)C2=C(C(C)C)NC(=O)NC2c2cccc(C)c2)cc1 |
CHEMBL15727 | CC(=O)[O-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1 |
CHEMBL15729 | C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1 |
CHEMBL15730 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C)c1 |
CHEMBL16039 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 |
CHEMBL16044 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCN |
CHEMBL3310651 | Cc1ccc2c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c(O)c2n1 |
CHEMBL15424 | CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1 |
CHEMBL15500 | CC(CCC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)N(C)C |
CHEMBL15501 | NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccccc3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O |
CHEMBL15502 | Oc1nc2ccc(Cc3ccccc3)cc2o1 |
CHEMBL15503 | CC1CC/C(=N\Nc2ccccc2Br)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15504 | CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)C1 |
CHEMBL15707 | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 |
CHEMBL15799 | C=C(C)C1CC=C(C)CC1 |
CHEMBL3310303 | COc1ccccc1C(=O)NNC(=O)c1c(C)nc2ccccn12 |
CHEMBL15731 | CCCc1cc2c(s1)CN(C)CC2c1ccc(Br)cc1 |
CHEMBL15732 | Cc1ccccn1 |
CHEMBL22587 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL15820 | CCCC1=C(C(=O)OCc2ccc(C(=O)OC)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL15822 | CC[N+](C)(CC)CCc1ccccn1.[I-] |
CHEMBL15823 | C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL15752 | C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C3OOCC4=C3C[C@@H](O)CC4)CCCC21C |
CHEMBL15753 | CC(=O)OCCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O |
CHEMBL15754 | CN(C)c1ccc(Nc2ccc(N(C)C)cc2)cc1 |
CHEMBL15755 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC |
CHEMBL15756 | CCCCOc1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL15505 | CCNCC1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3CC)C1 |
CHEMBL15592 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2Cl)C1 |
CHEMBL15593 | CC1(C)C=C(C(=O)NCCNC(=O)C2CC=CCC2C(=O)O)C(C)(C)N1 |
CHEMBL15594 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O |
CHEMBL15802 | CC1(C)C=C(C(=O)NCCCNCc2ccccc2)C(C)(C)N1 |
CHEMBL15803 | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)c(O)c2c1=O |
CHEMBL15900 | CN(C)CCSC1=Cc2ccccc2Sc2ccc(Cl)cc21 |
CHEMBL15901 | Nc1ccc(-c2ccc(N)cc2)cc1 |
CHEMBL15903 | CN(C)CCSC1Cc2ccccc2Sc2ccccc21 |
CHEMBL15825 | Clc1cc2c(s1)CNCC2c1ccc(Br)cc1 |
CHEMBL15926 | CCCCCCCC/C=C\CCCCCCCC(=O)NC |
CHEMBL15928 | COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1 |
CHEMBL506981 | COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 |
CHEMBL15945 | CC(C)(C)c1cc(/C=C2\NC(=S)NC2=O)cc(C(C)(C)C)c1O |
CHEMBL15946 | CCOC(=O)C(=O)Nc1nc(-c2ccc(N3CCOCC3)cc2)cs1 |
CHEMBL15947 | CN(CCOc1cccc(C(N)=O)c1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL15948 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCO)CCO |
CHEMBL15949 | CN1Cc2sc([N+](=O)[O-])cc2C(c2ccc(Cl)cc2)C1 |
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