chembl_id
stringlengths 7
13
| canonical_smiles
stringlengths 1
2.03k
|
|---|---|
CHEMBL4297017 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)C12C |
CHEMBL4297018 | O=[N+]([O-])c1ccc(/C=C\c2ccncc2)cc1 |
CHEMBL4297019 | COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O |
CHEMBL4297020 | O=C(/C=C/c1ccccc1)CC(c1ccccc1)N1CCOCC1 |
CHEMBL4297392 | O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1 |
CHEMBL4297393 | C/C1=C/C[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1 |
CHEMBL4297394 | C=C(C#N)C(=O)OCCC(C)C |
CHEMBL4297667 | NC(=O)NCCC[C@H](N)C(=O)O.O=C(O)CC(O)C(=O)O |
CHEMBL4297668 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\C(=O)O |
CHEMBL4297669 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC |
CHEMBL4297673 | CN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(=O)CN.Cl |
CHEMBL4297674 | CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1 |
CHEMBL4297676 | Cl.O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F |
CHEMBL4297865 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1 |
CHEMBL4297866 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.O.O.O=C(O)/C=C\C(=O)O |
CHEMBL4297915 | Cc1ccc(S(=O)(=O)NO)o1 |
CHEMBL4298043 | Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 |
CHEMBL4296917 | [O-]/[N+](=C\c1ccccc1)CC1(O)CCCCC1 |
CHEMBL4296918 | CCC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)/C1=N/O |
CHEMBL4296919 | O=C(c1cccnc1)c1cc(-c2ccccn2)c(=O)n2ccccc12 |
CHEMBL4296920 | CCc1noc2cc(-c3ccccc3)n(C)c(=O)c12 |
CHEMBL4296921 | C/C(=N\NC(N)=O)c1ccc(Cl)c(-n2cccc2)c1 |
CHEMBL4297021 | CCC(C)c1cnc(CC(C)C)c(=O)n1O |
CHEMBL4297022 | O=C(O)c1cc(O)ccc1/N=N/c1ccccc1 |
CHEMBL4297023 | O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO |
CHEMBL4297024 | CN(NC(=O)C(=O)NCc1ccco1)C(=O)NC1CCCCC1 |
CHEMBL4297025 | CN(C)P(=O)(N(C)C)N1CC1 |
CHEMBL4297027 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C(N2C(=O)CCC2=O)C1 |
CHEMBL4297396 | Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 |
CHEMBL4297398 | CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O |
CHEMBL4297400 | CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1 |
CHEMBL4297404 | COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 |
CHEMBL4298137 | CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O |
CHEMBL4298138 | C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1 |
CHEMBL4298139 | COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-] |
CHEMBL4298140 | Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1.Cl |
CHEMBL4298141 | CC(=O)Oc1ccccc1C(=O)OC1=CC[C@H]2[C@H]3Cc4ccc(OC(=O)c5ccccc5OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5 |
CHEMBL4298142 | CC(=O)Oc1ccccc1C(=O)OC1=CC[C@H]2[C@H]3Cc4ccc(OC(=O)c5ccccc5OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cl |
CHEMBL4298143 | Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1 |
CHEMBL4298144 | O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F |
CHEMBL4298146 | O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1 |
CHEMBL4298147 | CS(=O)(=O)O.C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1 |
CHEMBL4298148 | NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O.O=C(O)CCC(=O)O |
CHEMBL4298149 | O=C(O)CC(O)(CC(=O)O)C(=O)O.[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 |
CHEMBL4298151 | CS(=O)(=O)O.CS(=O)(=O)O.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1 |
CHEMBL4298152 | Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1 |
CHEMBL4298157 | N=C(N)NCc1ccc(OCCC[18F])c(Br)c1 |
CHEMBL4298158 | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1.O=C(O)/C=C/C(=O)O |
CHEMBL4298159 | C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)[N-]S(=O)(=O)c2ccccc2)C(C)(C)C1.[K+] |
CHEMBL4298160 | Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 |
CHEMBL4298161 | Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.Cl.Cl.Cl |
CHEMBL4296922 | CSc1nc(=O)c(/N=N/c2ccc([As](=O)(O)O)cc2)c(N)[nH]1 |
CHEMBL4296923 | COc1ccc(/N=N/c2ccc(N)nc2N)cc1 |
CHEMBL4296924 | O=C1C=CC(=O)N1c1ccc(I)cc1Cl |
CHEMBL4296925 | Cc1ccc2c(c1)sc1nncn12 |
CHEMBL4296926 | Cl/N=C1/C=CC=C/C1=N/Cl |
CHEMBL4296927 | O=C1OCC/C1=C\NCCCCCCCCN/C=C1\CCOC1=O |
CHEMBL4297028 | CCOC(=O)c1cc(-c2cccnc2)nc2c(Cl)cc(Cl)cc12 |
CHEMBL4297030 | COC1OC(O)C(NC(=O)C(F)(F)F)CC1O |
CHEMBL4297033 | COc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)nn2)cc1 |
CHEMBL4297034 | COc1cc(/C=N/N=c2\[nH]c3c(=O)n(C)c(=O)n(C)c3[nH]2)ccc1O |
CHEMBL4297036 | C=C(C)CN1C(=O)C(C)S/C1=N/N=C1/SCC(=O)N1C |
CHEMBL4297411 | Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O |
CHEMBL4297412 | CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21 |
CHEMBL4297422 | CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 |
CHEMBL4297425 | CCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C |
CHEMBL4298163 | CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+] |
CHEMBL4298170 | CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl |
CHEMBL4298171 | COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)[O-])c3c2=O)cc1OCc1c(OC)ccc(F)c1F.C[N+](C)(C)CCO |
CHEMBL4296928 | Cc1oc2c(c(C)nn2-c2ccccc2)c(=O)c1Cl |
CHEMBL4296929 | CN1N=C/C(=C/NC(N)=O)C1=O |
CHEMBL4296930 | Cc1nc2ccccc2c(N)c1-c1cc(C)c2c(C)nc3ccccc3c2n1 |
CHEMBL4296931 | CN1C2CCC1[C@@H](COC(=O)c1ccccc1)[C@@H](O)C2 |
CHEMBL4296932 | O=[N+]([O-])c1ccccc1/C=C/C=N/N=C/c1ccccc1O |
CHEMBL4297037 | Cc1ccc(S(=O)(=O)N2CC=C(N)N2)cc1 |
CHEMBL4297038 | O=C(/C=C\c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC1O |
CHEMBL4297040 | O=C(/C=C\c1ccc2ccccc2n1)c1cc(Cl)ccc1O |
CHEMBL4297041 | N#Cc1nnn2c1nc(N)c1c(Cl)cccc12 |
CHEMBL4297042 | Oc1ccc(/C=C\c2cnccn2)cc1 |
CHEMBL4297431 | CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F |
CHEMBL4297432 | O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21 |
CHEMBL4297434 | CC(C)(CS(=O)(=O)[O-])N(Cl)Cl.O.[Na+] |
CHEMBL4297437 | O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 |
CHEMBL4297438 | O=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1 |
CHEMBL4296941 | O=[As](O)(c1ccc(Cl)cc1)C1CCCCC1O |
CHEMBL4296942 | COc1ccc(/N=C\c2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1 |
CHEMBL4296944 | O=S(=O)(c1ccc2c(c1)CCCN2)N1CCC[C@H]2CCCC[C@@H]21 |
CHEMBL4296945 | Cc1ccc(S(=O)(=O)CCOC(=O)CNC(=O)OCc2ccccc2)cc1 |
CHEMBL4297439 | COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O |
CHEMBL4297442 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O |
CHEMBL4297446 | CC(C)C(C)(C)C |
CHEMBL4297453 | COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5 |
CHEMBL4297457 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl |
CHEMBL4297458 | Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 |
CHEMBL4297459 | O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1 |
CHEMBL4297462 | COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)/C=C/C(=O)O |
CHEMBL4296946 | COc1ccc2c(c1)C13CCN(C)C(C2)C1CCC1(C3)OCCO1 |
CHEMBL4296947 | Oc1c(/N=N/c2nnn[nH]2)ccc2ccccc12 |
CHEMBL4296948 | Cc1csc(/N=N/c2ccc(N(C)C)cc2)[n+]1[O-] |
CHEMBL4296949 | COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O |