chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL6598 | COc1cc2nc(N3CCC(C(=O)NC4CCCC4)CC3)nc(N)c2cc1OC |
CHEMBL3310098 | COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CCC2)c1=O |
CHEMBL7305 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)C3=O |
CHEMBL7306 | CSCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL7307 | CCCOc1cccc(C(=O)OCC(O)CNC(C)C)c1 |
CHEMBL1163167 | NNc1nc2ccccc2c(=O)n1N |
CHEMBL6973 | COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1 |
CHEMBL6974 | CC(C)NCC(O)COC(=O)c1ccc(CO)cc1 |
CHEMBL3310175 | C=CC[C@@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC |
CHEMBL6899 | COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC |
CHEMBL6900 | C=C(C)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3 |
CHEMBL6902 | CC(C)NCC(O)COc1ccc(C[S+]([O-])CC2CC2)cc1 |
CHEMBL3310293 | N#CC1(c2cc(CC(O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 |
CHEMBL3310302 | Cc1ccc(C(=O)NNC(=O)c2c(C)nc3ccccn23)cc1 |
CHEMBL6836 | COC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
CHEMBL6837 | Brc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL6838 | C[C@H](N)Cc1c2ccoc2cc2ccoc12.Cl |
CHEMBL6922 | COc1ccc2cc3c(ccc4oc([N+](=O)[O-])cc43)cc2c1 |
CHEMBL6923 | C=C1[C@H](CCCCCCCCCCCC)[C@H]1CC(=O)[O-].[Na+] |
CHEMBL28 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
CHEMBL6924 | COc1ccc(CCNCC(O)COC(=O)c2ccc(N)cc2)cc1OC |
CHEMBL3309994 | Nc1nc2c3cccc(O)c3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL6682 | CCNc1cccnc1N1CCN(C(=O)c2cccc3cc[nH]c23)CC1 |
CHEMBL6683 | CC(CN1CCCCC1)OC(=O)[C@@H]1CCCN1C(=O)C(=O)c1ccccc1 |
CHEMBL6684 | Nc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL6685 | NS(=O)(=O)c1nc2ccc(O)cc2s1 |
CHEMBL6686 | Nc1nc(S)c2cc(Sc3ccc4ccccc4c3)ccc2n1 |
CHEMBL6687 | Nc1nc(N)c2cc(NC(=O)CCc3ccc(Cl)cc3)ccc2n1 |
CHEMBL6975 | Nc1nc(N)c2c(CSc3ccc4ccccc4c3)cccc2n1 |
CHEMBL6976 | COc1cc2c(cc1OC)Nc1ncn(C)c(=O)c1C2 |
CHEMBL6977 | NS(=O)(=O)c1cc(C(=O)NN2Cc3ccccc3C2CO)ccc1Cl |
CHEMBL7062 | Nc1nc(N)c2c(n1)CCC(Cc1ccc(OC(F)(F)F)cc1)C2 |
CHEMBL3310178 | OCc1cc(-c2ccc(O)cc2)no1 |
CHEMBL3310186 | COc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(N)=O |
CHEMBL6904 | CCN(C(C)=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL6638 | CCCCCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL6639 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc(O)c2)cc1 |
CHEMBL6640 | NCCc1c[nH]c2ccccc12 |
CHEMBL6641 | Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1 |
CHEMBL6925 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2oc(Cn3oc(=O)[nH]c3=O)cc2c1 |
CHEMBL6663 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1 |
CHEMBL6664 | CCC(c1ccc(O)cc1)C(CC)c1cc(I)c(O)c(I)c1 |
CHEMBL1163132 | C/C(=C\c1ccccc1)c1cc(=O)c2ccccc2o1 |
CHEMBL3309997 | OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21 |
CHEMBL6772 | Nc1nc(N)c2c(Cl)c(Cl)ccc2n1 |
CHEMBL6773 | Nc1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL6774 | Br.CCN(CC)CCCOc1c2occc2cc2ccc(=O)oc12 |
CHEMBL6775 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL6778 | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)cc3)cccc12 |
CHEMBL3310109 | Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(Cl)c1-2 |
CHEMBL6981 | CC(C)NCC(O)COC(=O)c1cccc(F)c1 |
CHEMBL6982 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)C2CCCCC2)c1 |
CHEMBL6983 | C[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C |
CHEMBL6984 | CC(C)NCC(O)COC(=O)c1cccc2ccccc12 |
CHEMBL7068 | Nc1nc(O)c2ncn(CCCCP(=O)(O)CP(=O)(O)O)c2n1 |
CHEMBL3310190 | O=C(Nc1ccc(-c2ccc3c(c2)CCCC3)oc1=O)c1ccccc1 |
CHEMBL6642 | Nc1nc(N)c2c([S+]([O-])c3ccc(Cl)c(Cl)c3)cccc2n1 |
CHEMBL6643 | CC1(C)CCN=C(N)C1 |
CHEMBL6725 | Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCO |
CHEMBL6726 | Nc1nc(N)c2c([S+]([O-])c3ccc4ccccc4c3)cccc2n1 |
CHEMBL6727 | CCN(CC)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL3310304 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1 |
CHEMBL3310312 | Cc1nc2ccccn2c1C(=O)Nc1ccccc1 |
CHEMBL6665 | O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12 |
CHEMBL6748 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1 |
CHEMBL6749 | CC(CCc1ccc(F)cc1)NCC(O)COc1ccc(CCOCC2CCC2)cc1 |
CHEMBL6750 | CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
CHEMBL6752 | COC(=O)c1ncn2c1CN(C)C(=O)c1sccc1-2 |
CHEMBL6753 | Cn1nc(S(N)(=O)=O)sc1=N |
CHEMBL3310003 | COCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 |
CHEMBL6862 | CCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 |
CHEMBL6863 | CC(C)NCC(O)COC(=O)c1ccc(F)cc1 |
CHEMBL417 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
CHEMBL6864 | COc1c(CC(=O)O)cccc1-c1ccc(Cl)cc1 |
CHEMBL6865 | CC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C\OC(=O)C(C)(C)C)[C@H]2S(=O)(=O)C1 |
CHEMBL7229 | CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1 |
CHEMBL3310112 | Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(F)c1-2 |
CHEMBL7162 | CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1 |
CHEMBL7163 | CCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3o2)CC1 |
CHEMBL7164 | O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 |
CHEMBL1163165 | CC(C)c1c(Cc2ccccc2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O |
CHEMBL7250 | CC(C)NCC(O)COc1ccc(CCOC2CCCCC2)cc1 |
CHEMBL3310197 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 |
CHEMBL3310207 | Nc1ccc(C/C(=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1 |
CHEMBL6729 | CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 |
CHEMBL6819 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C2CC2Cn2oc(=O)[nH]c2=O)c1 |
CHEMBL6820 | CNC1C2CCC(C2)C1C |
CHEMBL6821 | CC(C)(C)NCC(O)COC(=O)c1ccc(OCc2ccccc2)cc1 |
CHEMBL3310322 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12 |
CHEMBL6839 | C/N=c1\ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1O |
CHEMBL6840 | Cc1ccc(C(=O)OCC(O)CNC(C)C)cc1 |
CHEMBL6841 | Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1 |
CHEMBL6842 | CC(N)Cc1ccc2c(c1)CCC2 |
CHEMBL6843 | CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21 |
CHEMBL6926 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCc3ccccc3)ccc2[nH]1 |
CHEMBL3310005 | Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccccc2)cc1 |
CHEMBL7230 | c1ccc(Cn2cnc3c(N4CCCC4)ncnc32)cc1 |
CHEMBL7231 | CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC |
CHEMBL7234 | CC(C)(C)NCC(O)COC(=O)c1ccc(C=O)cc1 |
CHEMBL7235 | C=C1C[C@@H]1CC(=O)[O-].[Na+] |
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