chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286452 | CC1(C)CN=C(N2CCN(c3ncnc4sc(CCCl)cc34)CC2)S1 |
CHEMBL4286544 | CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1 |
CHEMBL4286545 | O=C1Nc2ccccc2/C1=C\C(=O)c1ccc(F)cc1 |
CHEMBL4286546 | Fc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 |
CHEMBL4286547 | NC(=O)c1c(F)ccc(OCc2cc(-c3cccc(Cl)c3)no2)c1F |
CHEMBL4286621 | Nc1cc(C(F)F)c(-c2nc(N3C4CCCC3COC4)nc(N3C4CCCC3COC4)n2)cn1 |
CHEMBL4286622 | Cc1ccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)cc1 |
CHEMBL4286623 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4286624 | Cn1nc(-c2ccc(O)c(O)c2)cc1-c1coc2ccccc2c1=O |
CHEMBL4286625 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc3c2)cn1 |
CHEMBL4286711 | NS(=O)(=O)c1ccc(CCNC(=O)NCCCc2ccc(Cl)cc2)cc1 |
CHEMBL4286712 | CC(C)(C)CC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 |
CHEMBL4286713 | COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)C1CC1 |
CHEMBL4286714 | COCN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21 |
CHEMBL4286715 | Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2C[C@@H]3CNC[C@@H]3C2)nn1 |
CHEMBL4286716 | COc1cc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc(OC)c1OC |
CHEMBL4286791 | C[P+](C)(C)CCSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(N)=O.O=C([O-])C(F)(F)F... |
CHEMBL4286792 | N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1 |
CHEMBL4286793 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2cc(F)ccc12 |
CHEMBL4286794 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N2CCCc3ccccc32)cc1 |
CHEMBL4286795 | Cn1ccc2cc(NC(=O)OC3CCCC3)ccc21 |
CHEMBL4286796 | COc1ccccc1O[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4286797 | O=C(NS(=O)(=O)c1c(-c2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 |
CHEMBL4286863 | CN1CCN(c2nc(SCc3ccccc3)nc3sc(Nc4ccccc4)nc23)CC1 |
CHEMBL4286864 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2CC)C1=O |
CHEMBL4286865 | CN([C@H](CN1CCOCC1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2 |
CHEMBL4286866 | O=C1NC(=O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccc(O)cc1 |
CHEMBL4286867 | O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO |
CHEMBL4286945 | Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccccc1 |
CHEMBL4286946 | O=c1cc(Cc2ccc(-c3cccc(Cl)c3)cc2)[nH]c(=O)n1O |
CHEMBL4286947 | C[C@H](Nc1cc(N[C@@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4286948 | CN(c1ccc(-c2ccc(-n3ccc(N)n3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1 |
CHEMBL4287034 | O=C(N/N=C/c1ccccc1Br)N1N=C(c2ccco2)CC1(O)C(F)(F)F |
CHEMBL4287035 | CCc1cc(C#N)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 |
CHEMBL4287036 | Cc1ccc2oc(-c3cccc(Br)c3)cc2c1 |
CHEMBL4287037 | N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(Cl)n4)n3)ccn2)CC1 |
CHEMBL4287119 | CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1 |
CHEMBL4287120 | CC1=CCCN(CC(O)C23CC4CC(CC(C4)C2)C3)C1 |
CHEMBL4287121 | C[Si](C)(C)c1c(-c2ccccc2)noc1-c1ccc(S(N)(=O)=O)cc1 |
CHEMBL4287122 | N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 |
CHEMBL4287123 | CC(C)C#Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 |
CHEMBL4287205 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4287206 | Oc1cccnc1CN1CCCC1 |
CHEMBL4287207 | O=C(/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1)/C=C/c1ccccn1 |
CHEMBL4287208 | CN(C)[C@H]1CC[C@H](Nc2ncnc3ccsc23)CC1 |
CHEMBL4287291 | COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCCC4)c32)cc([N+](=O)[O-])c1O |
CHEMBL4287292 | COc1ccc(NC(=S)N/N=C/c2ccc(C)cc2)cc1 |
CHEMBL4287293 | CCOC(=O)c1cnc(N2CCN(Cc3cccc(C(=O)OC)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4287294 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CO)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4287295 | Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cn2)n1 |
CHEMBL4287296 | CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 |
CHEMBL4287368 | CC(C)(Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1)c1ccccc1Cl |
CHEMBL4287369 | COC(=O)c1cc2c3ccccc3n(Cc3cccc(Br)c3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4287370 | Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1 |
CHEMBL4287371 | CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1 |
CHEMBL4287372 | COc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1 |
CHEMBL4287458 | N#Cc1ccc2c(Nc3ccccc3Cl)c(N)oc2c1 |
CHEMBL4287459 | N#Cc1cccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1 |
CHEMBL4287460 | COc1ccc(Nc2nc(C)nc3ccn(C)c23)c(OC)c1.Cl |
CHEMBL4287461 | COc1ccc2[nH]cc(C3C=C4[C@@]5(C)CC[C@@]6(C)CC[C@@](C)(C(=O)O)C[C@@H]6[C@]5(C)CC[C@@]4(C)c4cc(O)c(O)c(C)c43)c2c1 |
CHEMBL4287462 | O=C(COc1ccc(F)cc1)N1CCc2cc(S(=O)(=O)Nc3ncns3)ccc21 |
CHEMBL4287538 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccccc3F)cc(Cl)cn12 |
CHEMBL4287539 | CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(OCc4cccc(C)c4)cc3)c12 |
CHEMBL4287540 | CC(C)(C)n1nnnc1C(c1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1 |
CHEMBL4287541 | CCCCN1CSC(=S)N(C(C)c2ccccc2)C1 |
CHEMBL4287542 | O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4287634 | COc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1 |
CHEMBL4287635 | CCCCCCCCc1ccc(CC(O)[C@@H]2C[C@@H](O)CN2)cc1.Cl |
CHEMBL4287636 | CNc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL4287637 | CCCCCOC(=O)[C@@H](NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1)C(C)CC |
CHEMBL4287638 | O=[N+]([O-])c1ccc(-n2cc(/C(=N\O)c3ccc(C/C(=N\O)c4cn(-c5ccc([N+](=O)[O-])cc5)nn4)[nH]3)nn2)cc1 |
CHEMBL4287725 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1 |
CHEMBL4287726 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1cccc(C(=O)O)c1 |
CHEMBL4287727 | N#Cc1ccc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 |
CHEMBL4287809 | COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F |
CHEMBL4287810 | O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 |
CHEMBL4287811 | CN(C)CCN(C)C(=O)c1ccc(Nc2ncc3c(n2)CCc2cnc(N)nc2-3)cc1 |
CHEMBL4287888 | CCOC(=O)N1CCc2sc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](F)[C@H](O)[C@H]4O)c(O)cc3C)cc2C1 |
CHEMBL4287889 | COc1ccc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 |
CHEMBL4287890 | O=C(O)c1ccnc(-n2nc(-c3cccc(Cl)c3)cc2O)c1 |
CHEMBL4287891 | COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4287971 | CNc1nccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21 |
CHEMBL4287972 | COc1ccc(CCNC(=O)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 |
CHEMBL4287973 | Nc1ccc2oc(-c3ccco3)nc2c1 |
CHEMBL4287974 | COc1cc(/C=C\c2ccc3c(c2)c(C=O)cn3C)cc(OC)c1OC |
CHEMBL4288058 | C#CCn1cc(CN(C)C)c2cc(Cl)ccc21 |
CHEMBL4288059 | Nc1nc(OCc2cccc(Cl)c2)c2nn[nH]c2n1 |
CHEMBL4288060 | COc1nc(Nc2nc(N)ncc2Cc2cc(OC)c(OC)c(OC)c2)nc(OC(=O)C(N)Cc2cc3ccccc3[nH]2)n1 |
CHEMBL4288061 | COc1ccc(CCNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC |
CHEMBL4288062 | COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4c(F)cccc4F)cn23)CC1 |
CHEMBL4288063 | O=C(/C=C/c1ccc(O)cc1O)N1CCCC1 |
CHEMBL4288064 | CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 |
CHEMBL4288142 | CC1=C(I)C(C)=[N+]2C1=C(c1ccc([N+](=O)[O-])cc1)c1c(C)c(I)c(C)n1[B-]2(F)F |
CHEMBL4288143 | COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1nc2ccccc2c(=O)n1-c1cccc(Br)c1 |
CHEMBL4288144 | CC(=O)N1CC[C@@H](Nc2nccc(-c3c(-c4ccccc4)noc3C(F)(F)F)n2)C1 |
CHEMBL4288145 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OC(F)(F)F)cc1 |
CHEMBL4288228 | Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1 |
CHEMBL4288229 | Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1 |
CHEMBL4288230 | CC(=O)n1nc(C)c(Br)c1N |
CHEMBL4288231 | O=C1[N-]C(=O)C(Cc2ccc(OCCc3cn(Cc4ccc(-c5ccccc5C(=O)[O-])cc4)nn3)cc2)S1.[K+].[K+] |
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