chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL29882 | CCN(CCCn1cc[n+](C)c1/C=N/O)S(=O)(=O)c1ccccc1.[Cl-] |
CHEMBL29789 | O=C(O)Cc1ccccc1Oc1cc(Cl)cc(Cl)c1Cl |
CHEMBL29790 | Cc1cccc(C(C)(C)C)c1O |
CHEMBL29793 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C |
CHEMBL29794 | COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(CCCO)n32)c1OC |
CHEMBL29887 | COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C |
CHEMBL29795 | CCCCc1cccc(CCC)c1O |
CHEMBL29796 | O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 |
CHEMBL29797 | O=CCC1CC(=O)c2c(O)cccc2S1 |
CHEMBL29798 | COc1ccc2[nH]c(=O)nc(C)c2c1OC |
CHEMBL29799 | CC(C)c1ccc(O)c(C(C)C)c1 |
CHEMBL29801 | CCc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL29713 | COc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1NCCCc1c(N)nc(N)nc1O |
CHEMBL29802 | CN(Cc1ccccc1)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 |
CHEMBL29804 | O=C(O)Cc1ccccc1Oc1ccccc1F |
CHEMBL29805 | CC(C)=C(c1ccccc1OCCCc1ccccc1)n1ccnc1 |
CHEMBL29806 | Cc1cc(Cl)c2ccc(N(C)C)cc2n1 |
CHEMBL29808 | C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1 |
CHEMBL29809 | CCN(CCCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O.[Cl-] |
CHEMBL29810 | COc1ccc(C(O)(c2ccc(Cl)cc2)c2cncnc2)c(Cl)c1 |
CHEMBL29811 | C/C(=C\C(N)C(=O)O)CP(=O)(O)O |
CHEMBL29812 | CC(C[N+](=O)[O-])OCn1cc[n+](C)c1/C=N/O.[Cl-] |
CHEMBL29813 | CC[n+]1ccn(COCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-] |
CHEMBL29720 | CC(C)Oc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2cc(Cl)c(Cl)cc12 |
CHEMBL29721 | CCc1cc(C(C)C)c(O)c(C(C)C)c1 |
CHEMBL29722 | Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(CCCCO)C(=O)c4ccccc4)cc3c2=O)cc1 |
CHEMBL29723 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc(O)cc3)N2C1=O |
CHEMBL29726 | N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1 |
CHEMBL29728 | CCCCCCCCCOc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2ccc(OC)cc12 |
CHEMBL29815 | CCNC(c1c(Cl)cc(O)cc1Cl)C(NCC)c1c(Cl)cc(O)cc1Cl |
CHEMBL28975 | CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 |
CHEMBL28976 | CSc1ccc(C(=O)c2cc(Cl)cc(CC(=O)[O-])c2N)cc1.[Na+] |
CHEMBL29066 | COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2)cc1 |
CHEMBL29068 | CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1 |
CHEMBL30403 | Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccccc1)CC3 |
CHEMBL30404 | O=C(O)c1ccc(NCc2cccnc2)cn1 |
CHEMBL30405 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CC(C)(C)CC2=O)c1C |
CHEMBL30407 | CCCCc1nc(NCc2c(F)cccc2F)c2sccc2n1 |
CHEMBL30412 | CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(OC(C)=O)C(N)=O)cc1 |
CHEMBL30504 | CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CC(F)(F)F |
CHEMBL30505 | CCOP(=O)([O-])N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+] |
CHEMBL30506 | NNC(=O)c1cn(COCCO)c2ncnc(N)c12 |
CHEMBL30508 | Nc1nc(O)c2nnn(C3CC(O)C(CO)C3)c2n1 |
CHEMBL30414 | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 |
CHEMBL30415 | C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCc1ccccc1 |
CHEMBL30416 | COc1ccc(CCCOC(=O)[C@@H]2CCCN2/C(S)=N/C2CCCCC2)cc1OC |
CHEMBL30417 | CCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1 |
CHEMBL30328 | COc1ccc2nc(O)nc(C)c2c1 |
CHEMBL30329 | Cc1nc(O)nc2ccc(Cl)cc12 |
CHEMBL30330 | COc1cc(CNc2ccc(C(=O)O)nc2)cc(OC)c1OC |
CHEMBL30331 | O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(/C=C/CCCCC2CCCCC2)co1 |
CHEMBL30418 | CCCCCCCCCCCCCCCCNc1ccc(C(=O)NNC(C)=O)cc1 |
CHEMBL30247 | O=C1/C(=C/c2cccc(F)c2)CCc2ccccc21 |
CHEMBL30250 | Cc1cccc(C)c1-c1nc2ccccc2n2cncc12 |
CHEMBL30251 | CCC(CC)=C(c1cc(Cl)ccc1OCCC(C)C)n1cncn1 |
CHEMBL3309616 | C(=C/c1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1 |
CHEMBL30153 | COc1ccc(OC[C@H](O)/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)NS(C)(=O)=O)cc1 |
CHEMBL4436357 | COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC |
CHEMBL30154 | CCNC(C)C(O)COc1ccc(NC(C)=O)cc1 |
CHEMBL30252 | CC(=O)C1CCC2C(=O)C3=C(O)c4c(O)ccc(O)c4CC3CC2C1 |
CHEMBL740 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 |
CHEMBL30157 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCC(C)(C)C)N2C1=O |
CHEMBL30158 | C=CCc1ccccc1OCC(O)C(C)NC(C)C |
CHEMBL30257 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1 |
CHEMBL29969 | COc1ccc2c(c1)c(Oc1ccc([N+](=O)[O-])cc1)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1 |
CHEMBL30057 | CCC1C(=O)N2C=CSC2N(CC2CC2)C1=O |
CHEMBL30058 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(Cl)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O |
CHEMBL30059 | N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1 |
CHEMBL30061 | O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1cccc2ccccc12 |
CHEMBL3309935 | CN(C)c1ccc(C#Cc2cc(F)cc(F)c2)cc1 |
CHEMBL29880 | COc1cc2c(c(OC)c1OC)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2 |
CHEMBL29970 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O |
CHEMBL29971 | N[C@H](CC1=CCCCc2onc(O)c21)C(=O)O |
CHEMBL29972 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C |
CHEMBL29973 | COC(=O)[C@@H]1C[C@](C)(C(=O)O)NC(=O)N1 |
CHEMBL29884 | NC(CC(=O)NCP(=O)(O)O)C(=O)O |
CHEMBL29885 | CCCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 |
CHEMBL29886 | COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1cccc3c1OCO3)N2 |
CHEMBL29976 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C |
CHEMBL29978 | O=C1CCCN(c2ccccc2)N1C(=O)c1ccccc1 |
CHEMBL29888 | Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1 |
CHEMBL29889 | CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC2CO2)cc1 |
CHEMBL767 | CC(C)NCC(O)COc1ccc(CCC(=O)O)cc1 |
CHEMBL29891 | CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O |
CHEMBL29892 | CCOc1cc(CCCOc2c(C)cc(-c3noc(C4CC4)n3)cc2C)on1 |
CHEMBL29893 | Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(CO)no1 |
CHEMBL29894 | CCNC(C)C(O)COc1ccc(NC(=O)CC)cc1 |
CHEMBL29895 | CC(C)NC(C)C(O)COc1ccc2ccccc2c1.O=CO |
CHEMBL29896 | COC(=O)[C@@H]1C[C@@H](C(=O)O)NC(=O)N1 |
CHEMBL29897 | COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1 |
CHEMBL29898 | O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21 |
CHEMBL29807 | CCCCCCCCCCOc1ccc(OCC(=O)CS(=O)(=O)CCC(=O)O)cc1 |
CHEMBL29899 | CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F |
CHEMBL29900 | C[n+]1ccn(CCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1/C=N/O.[Cl-] |
CHEMBL29902 | CCC(C)c1ccc2c(c1)-c1nc(C(=O)O)cc(O)c1CS2(=O)=O |
CHEMBL29903 | COc1cc2c(C)nc(OC(C)=O)c(Br)c2cc1OC |
CHEMBL29814 | Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1 |
CHEMBL29905 | Clc1ccc(C(=C2CN=CNC2)c2ccc(Cl)cc2)cc1 |
CHEMBL29906 | C/N=C(\S)N/N=C/C(C)=N/N/C(S)=N/C |
CHEMBL29907 | COc1cc2nc(NCCSSCCNC(=O)c3ccco3)nc(N)c2cc1OC |
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