chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL23458 | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Cl)cc1Cl |
CHEMBL23385 | CC[N+]1=C2SC=NN2C(=O)C(C)C1=O |
CHEMBL23386 | COC(=O)C1=C(C)N=C(SC)N[C@@H]1c1ccccc1SC |
CHEMBL23387 | CCOC(=O)N1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(/N=C(\N)Nc4ccc(Cl)c(Cl)c4)n3)ccc2O)CC1 |
CHEMBL23388 | Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2 |
CHEMBL23478 | NS(=O)(=O)c1[nH]cnc2ncnc1-2 |
CHEMBL24795 | Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 |
CHEMBL24796 | CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(OC)c2cc(OC)ccc2c1 |
CHEMBL24882 | Nc1nc(F)c2ncn(COCCO)c2n1 |
CHEMBL24883 | Cc1cc(C(c2ccc(Cl)cc2)N2CCN(C)CC2)sn1 |
CHEMBL24884 | Cc1cc(C(c2ccccc2C)N2CCN(C)CC2)sn1 |
CHEMBL24716 | COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1c(F)c(F)c(F)c(F)c1F |
CHEMBL24797 | CCCCC(=O)C[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1 |
CHEMBL24798 | CCC(C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |
CHEMBL3310450 | C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1OC1CCCCO1 |
CHEMBL24291 | C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2C(=O)N1CCOCC1 |
CHEMBL24292 | CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](c3c[nH]c4ccc(Br)cc34)Nc3ccc(Cl)cc3[C@H]21 |
CHEMBL24293 | C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccnc3)cc2)CC1 |
CHEMBL24294 | COc1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1 |
CHEMBL3311036 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL24137 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1 |
CHEMBL24218 | CCCCc1nc2cc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL24053 | CCCCc1nc2ccc(NC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL24054 | CN1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1 |
CHEMBL23967 | NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 |
CHEMBL23968 | N/C(=C\C(=O)c1cccc(Cl)c1)C(=O)O |
CHEMBL32734 | Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 |
CHEMBL24056 | CCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 |
CHEMBL24057 | N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 |
CHEMBL4435114 | O=Cc1cccc2c1OCO2 |
CHEMBL4435115 | CC(C)[C@H](NC(c1ncc[nH]1)c1nnnn1C1CCCCC1)C(=O)O |
CHEMBL4435116 | CC(C)(C)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1 |
CHEMBL4435117 | COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2ccncc2)cc1 |
CHEMBL4435118 | [N-]=[N+]=NCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12 |
CHEMBL4435119 | CCCc1nn(C)c2c(NCc3ccco3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 |
CHEMBL4435120 | c1ccc2c(c1)N=C(c1cnccn1)CC(c1cc3cncnc3s1)S2 |
CHEMBL24058 | Cc1cccc(Cc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)no2)c1 |
CHEMBL24059 | Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c(C)cccc1C)C(=O)NCCC(N)=O |
CHEMBL23971 | O=C(O)c1ccccc1Nc1cccc(I)c1 |
CHEMBL23973 | CC(C)C(=O)NCCNCC(O)COc1ccccc1 |
CHEMBL23974 | CCc1ccc(C2CC3CCC(C2C(C)=O)N3C)cc1 |
CHEMBL23975 | C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL24063 | NS(=O)(=O)Oc1cccc(I)c1 |
CHEMBL23976 | CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2 |
CHEMBL23977 | Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1 |
CHEMBL23978 | NCCCCNCc1cccc2ccccc12 |
CHEMBL23979 | N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 |
CHEMBL23889 | CCC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C |
CHEMBL23890 | CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(NC(=O)[C@H]1CCCNC1)C2 |
CHEMBL23981 | N[C@H](C(=O)N1CC[C@@H](F)C1)C1CCCCC1 |
CHEMBL23982 | CC(C)(C)[Si](C)(C)OCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL23983 | NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O |
CHEMBL23893 | CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 |
CHEMBL23894 | O=C(CO)C(O)C(O)C(O)CO |
CHEMBL23896 | O=C(O)c1[nH]c2cc(Cl)ccc2c1O |
CHEMBL4435163 | Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1cc(Br)cs1 |
CHEMBL4435164 | O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)cn(C2CC2)c1=O |
CHEMBL4435165 | Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1 |
CHEMBL4435166 | CCNC(=O)c1cc2c(-c3cc(NC(C)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 |
CHEMBL4435167 | Cc1ccc(Nc2ccc3c(c2)/C(=C\C2CCCCC2)C(=O)N3)cc1 |
CHEMBL4435168 | Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)n3)ccc12 |
CHEMBL4435169 | COc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1 |
CHEMBL23810 | O=c1oc2ncccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL23811 | COC(=O)c1nc2cc(Cl)c3cccnc3c2o1 |
CHEMBL23812 | CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1 |
CHEMBL23897 | CCN1CCC2=C(C1)C(c1ccccc1)c1ccccc12 |
CHEMBL3309788 | COC(=O)c1cc(Cn2cc(C(=O)NCc3ccccc3)c(=O)c3cc(I)ccc32)ccc1OC |
CHEMBL23814 | Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O |
CHEMBL23816 | O=C(O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF |
CHEMBL23817 | COc1ccccc1N1CCN(CCNC(=O)Cc2ccsc2)CC1 |
CHEMBL4435199 | CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H]([C@@H](C)O)[C@H]3[C@H]5C4)C[C@H]1[C@@H]2C(=O)OC |
CHEMBL4435200 | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1CO |
CHEMBL4435201 | COc1c(Cl)ccc(Cl)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 |
CHEMBL4435202 | COc1cc(C(=O)c2cn(-c3ccccc3Cl)cc2-c2ccccc2)cc(OC)c1OC |
CHEMBL4435203 | C[N+](C)(C)Cc1cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C[N+](C)(C)C)cc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[I-].[I-] |
CHEMBL4435204 | O=c1n(S(=O)(=O)c2ccccc2C(F)(F)F)ccn1S(=O)(=O)c1ccccc1C(F)(F)F |
CHEMBL4435205 | CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)C(C)(C)C |
CHEMBL4435206 | CCCCc1ccc(NC(=O)CN2C(=O)NC(C)(Cc3ccc(OC)c(OC)c3)C2=O)cc1 |
CHEMBL4435207 | CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1 |
CHEMBL23818 | CN1CC=C(c2cccs2)CC1 |
CHEMBL23904 | COc1ccccc1N1CCN(CCCCNC(=O)C2CCCC2)CC1 |
CHEMBL23730 | COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3OC)c2=O)c1 |
CHEMBL23731 | CCOC(=O)c1cncn1C(C)c1ccccc1 |
CHEMBL23732 | CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1 |
CHEMBL23821 | Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)[C@@H]2CCCNC2)C3(C)C)CC1 |
CHEMBL23822 | CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1 |
CHEMBL23734 | COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC |
CHEMBL23735 | O=C(O)C(=O)/C=C(\O)c1ccccc1[N+](=O)[O-] |
CHEMBL23737 | Cc1c(-c2ccc3c(c2)OC(F)(F)O3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F |
CHEMBL3310085 | CN(C)C(=O)Cn1c(=O)c(C(=O)NC2CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL25046 | Cn1nc(-c2ccc(Cl)cc2)nc1S |
CHEMBL25047 | CC1CCC(/C=N/c2ccc(Cl)cc2)=C2NC=C(C(=O)O)C(=O)N21 |
CHEMBL25048 | O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1 |
CHEMBL661 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL25051 | CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)CCC(C)N2C1=O |
CHEMBL3310195 | O=c1[nH]c(=O)c2c(-c3ccc4c(c3)CCCC4)ccnc2[nH]1 |
CHEMBL24964 | CCCc1c(O)c(CCCOc2ccccc2)cc2c1CC(CCc1ccccc1)O2 |
CHEMBL24965 | CC1(C)OC(S)=Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21 |
CHEMBL24966 | CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
CHEMBL24967 | CCCOc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12 |
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