chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14042 | Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl |
CHEMBL14067 | O=C(Nc1cccc(Cl)c1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL1174 | N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O |
CHEMBL14068 | Nc1cccc([N+](=O)[O-])c1 |
CHEMBL14069 | CCN(CC)C(=O)C1(CCCc2ccccc2)CO1 |
CHEMBL14070 | Nc1nccc(Nc2cccc(Cl)c2)n1 |
CHEMBL14160 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CCc4ccccc4)C3)[C@H](C)[C@H]12 |
CHEMBL13694 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)C2SC1 |
CHEMBL13695 | C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O |
CHEMBL13696 | NC(=O)c1cn(C(CO)CCc2ccccc2)cn1 |
CHEMBL13697 | COC(=O)c1cn(C(CO)c2ccccc2)cn1 |
CHEMBL13698 | c1ccc2nc(C3=NCCN3)ccc2c1 |
CHEMBL13924 | O[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O |
CHEMBL14014 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(F)c3)n2)cc1 |
CHEMBL14015 | c1ccc2c(c1)OC(C1=NCCN1)CS2 |
CHEMBL14016 | O=c1c(C2=NCCN2)coc2ccccc12 |
CHEMBL14017 | CCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1 |
CHEMBL14018 | N#Cc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1 |
CHEMBL14043 | CC(=O)c1ccc2c(c1)OCC(CCN1CCC(c3noc4cc(F)ccc34)CC1)O2 |
CHEMBL14136 | CC(=O)NCCc1cccc2ccc(OCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 |
CHEMBL14137 | CC(C)(C)c1cc(C(=O)C2CCCCC2)cc2c1OCC2(C)C |
CHEMBL4543235 | NS(=O)(=O)c1ccc(NC(=O)Oc2ccccc2)cc1 |
CHEMBL4543236 | NC(=O)c1cnc2cc(Cl)c(-c3cccnc3)cc2c1NC1CCOCC1 |
CHEMBL14138 | C[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL14139 | COc1ccc2[nH]c(-c3ccccc3)c(CCNC(=O)C3CCCC3)c2c1 |
CHEMBL14140 | CC(=O)Nc1ccc(C2=NCCN2)cc1 |
CHEMBL3309650 | O=C1OCC2=C1C(c1ccc(O)c(Cl)c1)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL14161 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2ccccc2C1 |
CHEMBL14162 | c1ccc2c(c1)OCC(c1ncc[nH]1)O2 |
CHEMBL14163 | CCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1 |
CHEMBL14164 | CC(C)(O)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL4543238 | CC1=CS(=O)(=O)c2c(F)cccc21 |
CHEMBL14249 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
CHEMBL13790 | N=C(N)NC(=N)Nc1cccc(Cl)c1 |
CHEMBL13791 | N=C(N)NC(=N)Nc1ccccc1 |
CHEMBL4543250 | COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(=O)[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@H]3CCSC[C@@H](C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)O... |
CHEMBL4543251 | O=C(CCCCCNc1c2c(nc3ccc(F)cc13)CCCC2)NCCc1c[nH]c2ccccc12 |
CHEMBL4543252 | COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(OC)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N2C)cc1 |
CHEMBL4543253 | Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1 |
CHEMBL4543254 | FC(F)(F)Oc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1OC(F)(F)F |
CHEMBL13793 | Cc1ccc2c3c1CCCN3CC(C1=NCCN1)O2 |
CHEMBL13794 | COCCN(CCOC)c1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL13795 | N[C@H]1C[C@@H]1c1c[nH]cn1 |
CHEMBL13796 | COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
CHEMBL14110 | Cc1cccc2c1N(C)CC(C1=NCCN1)O2 |
CHEMBL14111 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cnccc3C)c1)CC2 |
CHEMBL14112 | Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1 |
CHEMBL4543256 | CC(C)(O)C1CCCN1C(=O)Nc1cccnn1 |
CHEMBL4543257 | CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C3CC3)cc(C(=O)O)c12 |
CHEMBL14113 | Oc1cc(-c2ccccn2)nc2cccc(F)c12 |
CHEMBL14114 | Oc1cc(-c2ccccn2)nc2cc(F)ccc12 |
CHEMBL14141 | COc1oc(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2c1Cl |
CHEMBL14142 | CN(C)CC[Se]CCN(C)C |
CHEMBL14225 | CCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCC3=CCCCC3)CC(=O)N2C1c1ccco1 |
CHEMBL14226 | CC(C)Oc1ccccc1OCC1=NCCN1 |
CHEMBL14227 | CCCC(=O)O |
CHEMBL3309651 | O=C1OCC2=C1C(c1ccc(O)c(Br)c1)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL3309652 | O=C1OCC2=C1C(c1cc(Cl)ccc1O)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL14250 | CCOC(COc1ccc2c(c1)[nH]c1c(C)nccc12)OCC |
CHEMBL14251 | CCCC/C=C\CCCCCCCCCC1=C(O)C(OC)=CC(=O)C1=O |
CHEMBL14253 | CC(C)=O |
CHEMBL14254 | CC(O)C(CP(=O)(O)O)OCn1ccc(=O)[nH]c1=O |
CHEMBL13974 | COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)s2)cc1 |
CHEMBL13491 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 |
CHEMBL4543275 | NCc1cccc(N2CCOCC2)c1 |
CHEMBL4543276 | Cc1cc(C)n(CCC(=O)NCc2ccccn2)n1 |
CHEMBL4543277 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)c4ccccc4)nn3)C(=O)C12C |
CHEMBL4543278 | CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1 |
CHEMBL13492 | CCN(CCCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13493 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2ccco2)cc1 |
CHEMBL13494 | CCCCCCCCCCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL14265 | CN(C)c1nsc(-c2ccc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)n1 |
CHEMBL14266 | CN(CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)CC1CC1 |
CHEMBL14267 | CCc1cccc(C2=NCCN2)c1 |
CHEMBL14268 | CC(CC[C@H](SCCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+] |
CHEMBL14269 | Cn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2Cl)o1.[I-] |
CHEMBL14228 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(OCc4ccccc4)cc3)n2)cc1 |
CHEMBL14229 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccoc2-c2nn[nH]n2)cc1 |
CHEMBL14230 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
CHEMBL13960 | O=C(O)C(Cl)Cl |
CHEMBL103 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
CHEMBL3309653 | O=C1OCC2=C1C(c1cc(Br)ccc1O)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL4543282 | CC(=O)Nc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N |
CHEMBL4543283 | Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccccc1C(=O)O |
CHEMBL4543284 | O=C(CCN[C@H]1COC[C@@H]1O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 |
CHEMBL4543285 | Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1 |
CHEMBL4543286 | Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C3CCc4ccccc43)c2C)n1 |
CHEMBL4543287 | CC1(C)CN(C(=O)C2CC2)CCO1 |
CHEMBL3309717 | C[C@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-] |
CHEMBL3309718 | C[N+](C)(C)C[C@@H]1COCCO1.[I-] |
CHEMBL13975 | NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1 |
CHEMBL13977 | C[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1C[C@H]1O[C@@](C)(c3ccc(F)cc3)O[C@]12C(=O)CO |
CHEMBL14071 | CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2n1 |
CHEMBL14072 | CC1CCC(=NNc2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14073 | CC1CCC(=NNc2nn[nH]n2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL4543310 | Cc1nc(C(N)c2ccc(Cl)cc2)no1 |
CHEMBL14074 | Cc1ccc(C2=NCCCN2)cc1 |
CHEMBL13601 | CCOC(=O)c1cn2c(n1)c(=O)n(Cc1ccccc1)c1ccccc12 |
CHEMBL13602 | O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 |
CHEMBL13603 | CCCCCCCCNCc1ccccc1.Cl |
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