chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13212 | Cc1c(O)n(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL4543221 | CNCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 |
CHEMBL13213 | O=C1NOC2CNCCC12 |
CHEMBL13142 | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](OC(C)=O)C(=O)[C@@]2(C)C[C@H]1OC(C)=O |
CHEMBL13143 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13145 | CCOC(=O)c1c(C(=O)OC)nc2n1-c1ccccc1OC2 |
CHEMBL3309422 | COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O |
CHEMBL13434 | CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1.[Cl-] |
CHEMBL13435 | CCN(CCCCCC(C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL13436 | CCc1ccccc1NC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 |
CHEMBL13437 | CNCc1cccc(I)c1.Cl |
CHEMBL13166 | CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13193 | CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O |
CHEMBL13195 | CC(C)(CCC(=O)O)CCn1cnc2c(O)nc(N)nc21 |
CHEMBL13196 | Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C=C/NO |
CHEMBL101 | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O |
CHEMBL13285 | COc1cccc(OC)c1OC(=O)C(CC(=O)N1CCCCC1)N1CCCCC1 |
CHEMBL3309359 | CC(C)COc1nonc1S(N)(=O)=O |
CHEMBL3309360 | NS(=O)(=O)c1nonc1OCc1ccccc1 |
CHEMBL3309361 | NS(=O)(=O)c1nonc1Oc1ccccc1 |
CHEMBL12939 | CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL12940 | COc1ccc2c(c1)C=[N+]([O-])C(C)(C)C2 |
CHEMBL12941 | CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13024 | NCc1cccc(C(F)(F)F)c1 |
CHEMBL13146 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13241 | O=C(O)CCN1CCCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL13242 | N#CN1CCc2ccc3sc4ccccc4c3c2C1 |
CHEMBL13243 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N(CCCC(=O)O)CCCc1ccccc1 |
CHEMBL3309425 | COC(=O)[C@@H](NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O)C(C)C |
CHEMBL13167 | CC(C)N(CCOc1ccc(C(=C2CCCCC2)c2ccc(OCCN(C(C)C)C(C)C)cc2)cc1)C(C)C |
CHEMBL4543243 | COC(=O)c1ccc(C(=O)Nc2ncccc2O)s1 |
CHEMBL13168 | Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO |
CHEMBL13169 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL13267 | COC(=O)CC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CCCC1 |
CHEMBL3309333 | O=C(NC1CCCCC1)c1cccnc1NC1CCCCC1 |
CHEMBL13286 | CCCN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2 |
CHEMBL13287 | O=C(O)CC[C@H](NC(=O)Nc1ccc(N(CCCl)CCCl)cc1)C(=O)O |
CHEMBL13288 | Cc1c(C(=O)c2csc3ccccc23)c2ccccc2n1CCN1CCOCC1 |
CHEMBL13369 | CCCNCc1ccc(Cl)c(Cl)c1.Cl |
CHEMBL13370 | CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC |
CHEMBL13371 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccc(OC)c(OC)c2)cc1 |
CHEMBL13372 | CO[C@@]1(Nc2nc3ccccc3[nH]2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CSC21 |
CHEMBL3309362 | NS(=O)(=O)c1ccc(-c2nonc2-c2ccccc2)cc1 |
CHEMBL13025 | COC(=O)CC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CCCCC1 |
CHEMBL13026 | Cn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)O)C(=O)O |
CHEMBL13027 | CCCn1c(=O)c2nc(C(=O)OCC)cn2c2ccccc21 |
CHEMBL13028 | CCn1c(=O)c2cc(CO)cn2c2ccccc21 |
CHEMBL12761 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21 |
CHEMBL13244 | CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C |
CHEMBL13245 | CCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL13327 | CCCN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL13328 | CCN(CCCCCC(C)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL3309426 | COC(=O)CCCNC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O |
CHEMBL13268 | CSc1ccc(Cn2c(O)c(CC=C(C)C)c(=O)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 |
CHEMBL531 | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL4543260 | COc1ccc(CC2CCN2)cc1 |
CHEMBL13269 | O=C(O)c1nc2n(c1CO)-c1ccccc1OC2 |
CHEMBL13349 | CCc1c2c(nc3cnc(C(=N)N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL3309335 | CCCn1c(=O)c2cccnc2n(CCC)c1=O |
CHEMBL13374 | CN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13376 | COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1 |
CHEMBL13377 | CCCCn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O |
CHEMBL13463 | CC(CN1CCOCC1)n1cc(C(=O)c2ccccc2F)c2ccccc21 |
CHEMBL3309364 | NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)no[n+]2[O-])cc1 |
CHEMBL12763 | C=CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 |
CHEMBL12764 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O |
CHEMBL12765 | CCCN1[C@H]2CC[C@@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2 |
CHEMBL12848 | O=C1N(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)CCN1c1ccccc1 |
CHEMBL12849 | Nc1cc2[nH]c(=O)[nH]c(=O)c2s1 |
CHEMBL13329 | CCCc1c(O)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13330 | COC[C@H]1OC(O)=C(C=N)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C |
CHEMBL13478 | Cn1c(=O)c2c(nc3n(Cc4ccc(F)cc4)c(O)c(Cc4ccccc4)c(=O)n23)n(C)c1=O |
CHEMBL13479 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc3c(c2)OCO3)cc1 |
CHEMBL13481 | Cc1c(C(=O)c2ccc(F)cc2)c2ccccc2n1CCN1CCOCC1 |
CHEMBL13352 | COC(=O)/C=C/C(Cc1ccccc1)NC(=O)CN |
CHEMBL13353 | CCCCS/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12 |
CHEMBL1163480 | O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1 |
CHEMBL13438 | CNCc1cc(F)cc(Cl)c1.Cl |
CHEMBL13439 | CCCNCc1ccc(Cl)cc1Cl.Cl |
CHEMBL13464 | CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21 |
CHEMBL13465 | CCC1Oc2ccccc2-n2cc(C(=O)O)nc21 |
CHEMBL13466 | COC(=O)c1ccc(OCC(O)CNCCN2CCCC2)cc1 |
CHEMBL13467 | CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL4543300 | CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([C@H](C)CC)N(C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]... |
CHEMBL4543301 | COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(Br)cc1)CCCC2 |
CHEMBL4543302 | O=C(Nc1ccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)cc1C(=O)O)c1cc2ccc(Cl)cc2s1 |
CHEMBL4543303 | CN(C)C(=O)c1ccc(N(CC(C)(C)C)C(=O)c2ccc(O)cc2O)cc1 |
CHEMBL13468 | O=C(O)c1cc2ccc3ccccc3n2c1 |
CHEMBL13625 | CC(=O)O.CCN(CCc1ccc([N+](=O)[O-])o1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13626 | CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(C)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
CHEMBL13197 | COC(=O)c1ccccc1OCC(O)CNCc1nc2ccccc2[nH]1 |
CHEMBL3309365 | NS(=O)(=O)c1ccc(-c2nonc2[N+](=O)[O-])cc1 |
CHEMBL12850 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O |
CHEMBL12851 | O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)C(=O)C(C(=O)O)CN3C1CC1 |
CHEMBL12852 | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL3309394 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1 |
CHEMBL13486 | O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 |
CHEMBL13147 | CN(C)CCc1c[nH]c2ccsc12 |
CHEMBL13148 | CC12C=CC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1 |
CHEMBL13149 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 |
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