chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL26892 | Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)sc1C |
CHEMBL26987 | O=C1N(CCO)CN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2 |
CHEMBL26988 | CCCCCCCCN1CCN(c2cccc3ccoc23)CC1 |
CHEMBL26989 | NC(CC(=O)NO)Cc1ccccc1 |
CHEMBL26990 | COc1ccc2[nH]c3ccc4c[n+](C)ccc4c3c2c1.[I-] |
CHEMBL26996 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CN(O)C3 |
CHEMBL26997 | Fc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)cc1Cl |
CHEMBL27089 | CCN(CCCCO)C1CCc2cc(OC)ccc2C1 |
CHEMBL3310319 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(OCCO)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 |
CHEMBL26903 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CCC3CN4)nc21 |
CHEMBL26998 | CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1 |
CHEMBL721 | C=CC=O |
CHEMBL26999 | O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2 |
CHEMBL27000 | COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)C(O)C1O |
CHEMBL27001 | CCN(CC)CCOC(=O)C(CC(C)C)(c1ccccc1)c1ccccc1 |
CHEMBL27104 | CCCCN=C=O |
CHEMBL27106 | CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(I)cc2)CC1)S(=O)(=O)c1cccc2cnccc12 |
CHEMBL27107 | COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 |
CHEMBL27108 | COc1ccc(-n2c(=O)c3c(c4cccnc42)OCC3)cc1 |
CHEMBL27109 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1 |
CHEMBL27110 | CC(C)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O |
CHEMBL28797 | CCCCC1CCc2ccc(OCc3ccc4ccccc4n3)cc2C1O |
CHEMBL28800 | O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2cncnc2)cc1 |
CHEMBL28878 | CCC[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O.[Cl-] |
CHEMBL28801 | CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL28802 | CCCCCCCCCCCCCCC(=O)[C@@H]1CC(=O)O[C@H]1CO |
CHEMBL28803 | CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 |
CHEMBL28805 | CS(=O)(=O)NC(=O)CCC/C=C\CC1=C(/C=C/[C@@H](O)COc2ccccc2)CCC1=O |
CHEMBL27609 | COc1cccc2c1CC(NCCCc1ccccc1)CC2 |
CHEMBL27610 | Nc1ncnc2c1ncn2CC(/C=C/P(=O)(O)O)CO |
CHEMBL27705 | COc1ccccc1N1CCN(CCCOc2cccc3ccccc23)CC1 |
CHEMBL27706 | c1ccc(C2CC2)cc1 |
CHEMBL27708 | CCCCNS(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2 |
CHEMBL3311346 | Cn1c(=O)c2c(ncn2Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O |
CHEMBL29256 | NC(C/C=C(\c1ccccc1)c1ccc(F)cc1F)C(=O)[O-].[Na+] |
CHEMBL29257 | NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1 |
CHEMBL29353 | CCCCCCCCCCOc1ccc(OCC(=O)COCc2ccc(C(=O)O)cc2)cc1 |
CHEMBL29354 | COc1cc2oc3ccccc3c2c2oc(=O)cc(C)c12 |
CHEMBL29355 | CCc1cccc(C(C)C)c1O |
CHEMBL29258 | O=[N+]([O-])c1cncc(S(=O)(=O)NCCO)c1 |
CHEMBL29259 | Cc1ccc(C(=O)NC(C)(C)C)c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1 |
CHEMBL29260 | Nc1ncnc2c1ncn2OCCOCP(=O)(OCc1ccccc1)OCc1ccccc1 |
CHEMBL29262 | CCC(c1ccc(O)cc1)C(CC(F)(F)F)c1ccc(O)cc1 |
CHEMBL29263 | NCCO.O=C(O)c1cc(=O)c2c(o1)-c1ccccc1S(=O)(=O)C2 |
CHEMBL29264 | Cc1c(Sc2ccccc2)n(COCCO)c(=O)n(Cc2ccccc2)c1=O |
CHEMBL29177 | O=C1N(CCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCO |
CHEMBL29178 | O=C(O)C1CN(Cc2ccccc2P(=O)(O)O)CCN1 |
CHEMBL29179 | COc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1 |
CHEMBL4436049 | CC(=O)NCCN(C)C(=O)c1nn(C)c2c1COc1ccccc1-2 |
CHEMBL4436050 | Cc1ccc(Nc2nc(-c3ccncc3)nc3cnccc23)cc1 |
CHEMBL4436051 | C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCCCC3)cc2)nc1C |
CHEMBL4436052 | CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC/C=C/c4cccc(C(F)(F)F)c4)[C@@](C)(CC[C@@H]21)C3 |
CHEMBL4436053 | CC(=O)O[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 |
CHEMBL4436054 | CC1(C)CC[C@]2(C(=O)On3nnc4cccnc43)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
CHEMBL4436055 | COc1cc2c(C)c3c(cc2c2cc(O)c(C)cc12)O[C@H]1c2c(cc(O)c4cc(C)c(O)cc24)C(C)(C)C(=O)[C@@]1(OC)O3 |
CHEMBL4436056 | CC(NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2 |
CHEMBL4436057 | CS(=O)(=O)Nc1ccc(-c2cnc(N)c(/C=C3\SC(=N)NC3=O)c2)cc1 |
CHEMBL29265 | O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)cc21 |
CHEMBL29181 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)(F)F |
CHEMBL29182 | COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12 |
CHEMBL29183 | COc1ccc(C2(Cn3ccnc3)OCC(c3ccc(Cl)cc3)O2)cc1 |
CHEMBL29184 | NC(C(=O)O)c1cccc(P(=O)(O)O)c1 |
CHEMBL29092 | NC1NC(=O)N(C2CSC3(COP(=O)(O)OC3)O2)C=C1F |
CHEMBL29094 | CCCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC |
CHEMBL29095 | Cc1n(COC(C)C(C)(C)[N+](=O)[O-])cc[n+]1C.[Cl-] |
CHEMBL4436064 | O=C(NCC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
CHEMBL4436065 | CC(C)c1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)ncnc2N2CCCCC2)cn1 |
CHEMBL29096 | C=CCn1cnc2c(-c3ccco3)ncnc21 |
CHEMBL29097 | CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 |
CHEMBL29006 | CSc1sc(C(=N)N)cc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 |
CHEMBL29007 | O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1 |
CHEMBL29098 | O=[N+]([O-])c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1 |
CHEMBL29099 | NCC/N=C(\N)Nc1c(Cl)cccc1Cl |
CHEMBL4436071 | N[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 |
CHEMBL4436072 | Cc1cccc2c3c(n(CCCOc4ccc(Cl)cc4)c12)CNCC3.O=C(O)C(F)(F)F |
CHEMBL4436073 | C#Cc1cccc(N(O)C(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1 |
CHEMBL4436074 | CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1 |
CHEMBL4436075 | COc1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1 |
CHEMBL4436076 | Oc1ccccc1CCNc1cc(N2CCOCC2)nc(N2CCOCC2)n1 |
CHEMBL4436077 | COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)cc1O |
CHEMBL4436078 | Cc1cc(OCC2CCCO2)cc(C(=O)Nc2nc(C)cs2)n1 |
CHEMBL4436079 | COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3 |
CHEMBL29100 | O=C(O)c1ccc(NC/C=C/c2ccc(Cl)cc2)cc1 |
CHEMBL29101 | Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12 |
CHEMBL29105 | CCNC(=O)c1ncc2c(Nc3c(C)cccc3Cl)nc3c(OC)c(OC)ccc3n12 |
CHEMBL29106 | O=C(O)CCc1c2c(cc(Cc3cccnc3)c1-c1ccccc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2 |
CHEMBL29108 | O=C(O)CNCC[S+]([O-])CP(=O)(O)O |
CHEMBL29111 | O=c1cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c(=O)[nH]1 |
CHEMBL29018 | COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1 |
CHEMBL29112 | Nc1c(CC(=O)[O-])cc(Br)cc1C(=O)c1ccc(Br)cc1.[Na+] |
CHEMBL29114 | O=C(O)Cc1cccc2c(=O)c3cccnc3oc12 |
CHEMBL29115 | CC(C)(C)C1CS(=O)(=O)C(c2ccccc2O)S(=O)(=O)C1 |
CHEMBL29116 | CC(C)(C)C12COC(c3ccc(Br)cc3)(OC1)OC2 |
CHEMBL29022 | NC(C/C=C(/c1ccc(F)cc1F)c1ccccc1-c1ccccc1)C(=O)[O-].[Na+] |
CHEMBL29023 | Cc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+] |
CHEMBL29024 | CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O |
CHEMBL29025 | CCCc1cccc(CC)c1O |
CHEMBL29026 | CCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1 |
CHEMBL29119 | CC1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CN(C)C |
CHEMBL28946 | O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(Cl)cc2)C1 |
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