chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14794 | C=C1C[C@H]([C@@H](O)c2ccccc2)OC1=O |
CHEMBL14913 | Cc1cnc2nc(N)nc(O)c2n1 |
CHEMBL14914 | C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1 |
CHEMBL14915 | Cc1nsc(-c2ccc(N3CCN(c4cccc([N+](=O)[O-])c4)CC3)nn2)n1 |
CHEMBL14928 | COc1ccc2nc(-c3ccc(O)cc3)cc(O)c2c1 |
CHEMBL14929 | CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2 |
CHEMBL14930 | O=c1cc(-c2ccccc2)oc(O)c1SCc1ccccc1 |
CHEMBL14950 | CCCCC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL14951 | CCCCc1nc2ccc(COC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL14952 | CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 |
CHEMBL3309993 | Nc1nc2c3ccc(O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL14881 | C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1 |
CHEMBL4543266 | Cc1nn(C(C)C)c(C)c1NC(=O)C1CCCO1 |
CHEMBL4543267 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CC2CCC1C2)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 |
CHEMBL14882 | Nc1ccc2c(=O)[nH][nH]c(=O)c2c1 |
CHEMBL14884 | CCOC(=O)C1OC1CCc1ccccc1 |
CHEMBL14887 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |
CHEMBL14888 | CCN1CCCC1CNC(=O)c1cc(NS(N)(=O)=O)c(C)cc1OC |
CHEMBL1163489 | NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O |
CHEMBL14972 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1cc2ccccc2[nH]1 |
CHEMBL14916 | Cc1nsc(-c2ccc(N3CCN(c4cccc(C#N)c4)CC3)nn2)n1 |
CHEMBL4543279 | CCC(CC)NCCS(=O)(=O)N(C)C |
CHEMBL14638 | O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1 |
CHEMBL14639 | CCOC(=O)c1cn2c3c(nc(O)c2n1)-c1ccccc1C3 |
CHEMBL14640 | c1ccc(OCC2=NCCN2)cc1 |
CHEMBL14641 | c1cnc(C2=NCCN2)cn1 |
CHEMBL14642 | CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1 |
CHEMBL14931 | Cc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1 |
CHEMBL14932 | Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 |
CHEMBL14933 | C/C(=C/c1ccccc1)c1ccccc1 |
CHEMBL14660 | C(=C/COc1ccc(C2=NCCN2)cc1)\COc1ccc(C2=NCCN2)cc1 |
CHEMBL3309840 | O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)n2)cc1 |
CHEMBL14953 | COc1ccc([C@H]2Sc3cc(OC)ccc3[C@@H]2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1 |
CHEMBL14684 | CCn1c(=O)n(Cc2nc3ccccc3n2CCCCC(O)C(C)=O)c2ccccc21 |
CHEMBL14685 | CCN1CCCC1CNC(=O)c1cc(NS(N)(=O)=O)ccc1OC |
CHEMBL14686 | Cc1ccccc1NC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14687 | CCCO |
CHEMBL14688 | CO |
CHEMBL14701 | O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCC1 |
CHEMBL14702 | CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1 |
CHEMBL14703 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc[n+]3C)CSC12)c1csc(N)n1 |
CHEMBL14704 | Cc1cccc(N/N=C2\CCC(C)n3c2ncc(C(=O)O)c3=O)c1 |
CHEMBL14790 | c1ccc(Cc2ccc(OCCn3cnc4cccnc43)cc2)cc1 |
CHEMBL14643 | CCCC(=Cc1ccccc1OCC(O)CNC(C)C)CO |
CHEMBL14727 | COc1cc(C(C)=O)ccc1NCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14729 | CC1CC/C(=N\Nc2ccccc2C(F)(F)F)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL107 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 |
CHEMBL14664 | CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C#N |
CHEMBL14750 | COc1ccc2c(c1)CCc1c-2nc2cc3c(cc2c1O)OCO3 |
CHEMBL14751 | Cc1cc(C)cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 |
CHEMBL3309900 | C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1ccc(=O)[nH]c1=O |
CHEMBL14690 | N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1 |
CHEMBL14773 | C/C(=C\c1ccccc1)c1ccccc1 |
CHEMBL109 | CCCC(CCC)C(=O)O |
CHEMBL14774 | Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl |
CHEMBL3310001 | Nc1nc2c3ccc(NCCN4CCCC4)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL14519 | CNC(=O)Nc1ccc2c(c1)Cc1c-2nc(O)c2nc(C(=O)O)cn12 |
CHEMBL14520 | CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2 |
CHEMBL14521 | CC1CCC(N=Nc2ccccc2)=C2N(C)C=C(C(=O)O)C(=O)N21 |
CHEMBL14524 | c1ccc2c(NCCCCN3CCCCC3)ccnc2c1 |
CHEMBL14525 | COc1cc2nc(-c3ccccc3)cc(O)c2cc1OC |
CHEMBL3310026 | COc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)cc1 |
CHEMBL14732 | NC(=O)C1C(O)=C(C(=O)c2cccs2)c2ccccc21 |
CHEMBL14819 | O=C([O-])CCSC(CCc1ccccc1-c1nc[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+] |
CHEMBL14821 | CCn1c(=O)n(Cc2nc3ccccc3n2CCCO)c2ccccc21 |
CHEMBL14822 | NC(=O)c1noc(C2CN3CCC2CC3)n1 |
CHEMBL14753 | c1ccc2c(NCCCN3CCCCC3)ccnc2c1 |
CHEMBL14844 | CNC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14845 | CCN1CCCC1CNC(=O)c1cc(NS(C)(=O)=O)c(Cl)cc1OC |
CHEMBL3309901 | CC(C)OC(=O)[C@H](C)N[P@](=O)(Cc1ccccc1)OC[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O |
CHEMBL14777 | CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCC#N)c2ccccc21 |
CHEMBL14865 | CN1CC2CC1CN2C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 |
CHEMBL14866 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)CC(C)N1 |
CHEMBL14867 | COc1ccc2c(c1)OCCC2CNCCCc1ccccc1 |
CHEMBL14270 | COc1ccc(OC)c(-c2cc(O)c3cc4c(cc3n2)OCO4)c1 |
CHEMBL14272 | CC1CCC(=NNc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL4543324 | [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1 |
CHEMBL14274 | CC(=O)c1c(C[S+](C)[O-])nc2ccccc2[n+]1[O-] |
CHEMBL14823 | CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2 |
CHEMBL14917 | c1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1 |
CHEMBL14918 | CCC(c1ccc(O)c(N(C)C)c1)C(CC)c1ccc(O)c(N(C)C)c1 |
CHEMBL14919 | NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL14920 | CCC(C)NC(=O)c1nc2ccccc2c(-c2ccccc2)c1C |
CHEMBL14846 | O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 |
CHEMBL14847 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccccc32)C[C@@H](C)N1C |
CHEMBL14848 | CCCc1ccc2nc(O)sc2c1 |
CHEMBL14934 | COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O |
CHEMBL14935 | O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1 |
CHEMBL14868 | c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3 |
CHEMBL14869 | CCCc1ccc2nc(O)oc2c1 |
CHEMBL14954 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCS(C)(=O)=O)c2ccccc21 |
CHEMBL14955 | O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1 |
CHEMBL3310002 | CN1CCN(c2ccc3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1 |
CHEMBL14356 | FC(F)(F)c1cc(N2CCN(c3ccc(-c4ncns4)nn3)CC2)cc(C(F)(F)F)c1 |
CHEMBL14357 | Cc1nsc(-c2ccc(N3CCN(c4cc(Cl)cc(Cl)c4)CC3)nn2)n1 |
CHEMBL14358 | CSc1ccccc1C1=NCCN1 |
CHEMBL14359 | O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1 |
CHEMBL14921 | O=C(NNc1nccc(C(F)(F)F)n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL14644 | Oc1cc(-c2ccccc2Cl)nc2cc3c(cc12)OCO3 |
CHEMBL14645 | COCCN(CCOC)c1nn2c(-c3ccc(O)cc3)nnc2c2ccccc12 |
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