chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13150 | CC1(C)CCC(C)(C)c2cc(/N=N/c3ccc(C(=O)O)cc3)ccc21 |
CHEMBL13440 | O=C(O)c1cn2c(cc(Cl)c3ccc(Br)cc32)n1 |
CHEMBL13441 | COc1ccc2c(Cl)cc3nc(C(=O)O)cn3c2c1 |
CHEMBL13442 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@H](C(=O)O)C(C)C |
CHEMBL13443 | C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C |
CHEMBL13444 | CCCCc1c(O)n(-c2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13170 | Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1 |
CHEMBL13198 | COC(=O)c1ccccc1OCC(O)CNCCNc1cc(Cl)c2ccccc2c1O |
CHEMBL13199 | O=C(O)c1ncn2c1c(O)nc1ccccc12 |
CHEMBL13200 | Cn1cc(C(=O)CCCCCc2ccccc2)cc1/C=C/C(=O)NO |
CHEMBL13201 | CC1(C)Cc2c(Cl)cccc2C=[N+]1[O-] |
CHEMBL13202 | N#Cc1cn2c(n1)COc1ccccc1-2 |
CHEMBL13289 | CCN(CC)CCOc1ccc(/C(=C\C(C)C)c2ccc(O)cc2)cc1 |
CHEMBL12943 | CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL12944 | COC(=O)CC(C(=O)Oc1c(OC)cccc1OC)N1CCCCCC1 |
CHEMBL12945 | O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)c(Cl)c1 |
CHEMBL13029 | Nc1nc(N)c2nc(CN3CCOc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1 |
CHEMBL13151 | O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)cc1)N1CCC(CCF)CC1 |
CHEMBL13246 | CC(=O)NC(C#N)Cc1ccccc1 |
CHEMBL13247 | COC(=O)CC(C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 |
CHEMBL13249 | COc1ccc2c(OC)cc3nc(C(=O)O)cn3c2c1 |
CHEMBL3309424 | CC[C@H](C)[C@H](NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O)C(=O)OC |
CHEMBL13171 | CC(=O)OCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13172 | CC1(C)Cc2cc(F)ccc2C=[N+]1[O-] |
CHEMBL13173 | COc1ccc(C(=O)c2c(C)n(CCN(C)C)c3ccccc23)cc1 |
CHEMBL13174 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2C(O)C3=C(C[C@H]21)[C@@](C)(O)c1c(Cl)ccc(O)c1C3=O |
CHEMBL1163478 | COc1ccc(C(=O)c2ccc(/N=C/c3cccc(C(F)(F)F)c3)cc2)c(OC)c1 |
CHEMBL525 | NP(=O)(O)N(CCCl)CCCl |
CHEMBL4543363 | Nc1cc(-c2c[nH]c3ncccc23)cc(N)n1 |
CHEMBL4543364 | O=C(CSCCN1C(=O)CCC1=O)Nc1ccccc1 |
CHEMBL13290 | O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1 |
CHEMBL523 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 |
CHEMBL13291 | CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 |
CHEMBL13292 | CCC(CC)CN1[C@H]2CC[C@@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2 |
CHEMBL13379 | CCn1c(=O)c2cc(C(=O)O)cn2c2cc(C)c(C)cc21 |
CHEMBL13030 | CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 |
CHEMBL13031 | O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c2CC(=O)O)c1CC(=O)O |
CHEMBL13032 | COc1ccccc1N1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 |
CHEMBL13034 | Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL13406 | CC(C)n1c(=S)nc(-c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3 |
CHEMBL3309395 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)n1 |
CHEMBL13250 | CC(C)N(CCC(CCN(C)C1CCCCC1)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL13251 | CCN(CC)CCOc1ccc(/C(=C\Cc2ccccc2)c2ccc(O)cc2)cc1 |
CHEMBL13331 | CC(C)c1c(O)n(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13332 | CCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13271 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 |
CHEMBL13272 | COc1ccccc1C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12 |
CHEMBL13274 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc(C(F)(F)F)cc1 |
CHEMBL13354 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1 |
CHEMBL3309337 | O=c1c2cccnc2n(Cc2ccccc2)c(=O)n1Cc1ccccc1 |
CHEMBL13380 | Cc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1 |
CHEMBL13381 | CC(C)n1c(=O)nc(-c2cccc(F)c2)c2cc3c(cc21)OCO3 |
CHEMBL13383 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2=O)C1 |
CHEMBL13407 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4s3)C2SC1 |
CHEMBL13408 | c1ccc(-c2nnc3c4ccccc4c(N4CCOCC4)nn23)cc1 |
CHEMBL13410 | NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl |
CHEMBL13128 | N#Cc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C#N)c3)c2)c1 |
CHEMBL3309420 | COC(=O)CNC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O |
CHEMBL13333 | CC(C)n1c(=O)nc(-c2ccc(OCc3ccccc3)cc2)c2cc3c(cc21)OCO3 |
CHEMBL13334 | CCCn1c(=O)c2nc(C(=O)O)cn2c2ccccc21 |
CHEMBL13335 | COC(=O)c1ccccc1OCC(O)CN=C1CCN(C=O)CC1 |
CHEMBL13424 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCc1ccccc1 |
CHEMBL13425 | CN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1 |
CHEMBL13355 | CCc1c2c(nc3c[n+](C)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.[I-] |
CHEMBL13356 | CCCCNCc1ccccc1Cl.Cl |
CHEMBL13357 | O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O |
CHEMBL13358 | COC(=O)c1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1 |
CHEMBL13445 | C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 |
CHEMBL13446 | CC(C)NCc1cccc(Cl)c1.Cl |
CHEMBL13447 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1ccccc1 |
CHEMBL13469 | CCCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(CCCC)c(=O)n3CCCC)n2c1=O |
CHEMBL13470 | C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C |
CHEMBL13471 | COc1cccc(OC)c1OC(=O)C(CC(=O)N1CCCC1)N1CCCCCC1 |
CHEMBL13472 | CCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13129 | CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1.[Cl-] |
CHEMBL13130 | O=P(O)(O)CCCCCn1cnc2c(O)ncnc21 |
CHEMBL13131 | COC(=O)c1ccccc1OCC(O)CNCCNC(C)=O |
CHEMBL13132 | O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1 |
CHEMBL13135 | CN(C)c1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C |
CHEMBL13229 | CCCc1c(O)n(Cc2ccc(OC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13426 | CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13428 | Cc1c(C(=O)O)nc2cc(Cl)c3ccccc3n12 |
CHEMBL13152 | Cn1cc(C(=O)CCCCCCc2ccccc2)cc1/C=C/C(=O)NO |
CHEMBL13153 | COCCN(CCOC)C(CCS(C)(=O)=O)C(=O)Oc1c(OC)cc(C)cc1OC |
CHEMBL13448 | CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O |
CHEMBL13450 | COc1cc(C)cc(OC)c1OC(=O)C(CC[S+](C)[O-])N1CCCC1 |
CHEMBL13451 | CNCc1ccc(Cl)c(Cl)c1.Cl |
CHEMBL13452 | O=C(O)c1cn2c(n1)c(O)nc1ccccc12 |
CHEMBL13176 | O=C(O)c1cccn1-c1cc2nc(O)c(O)nc2cc1C(F)(F)F |
CHEMBL13178 | COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 |
CHEMBL13180 | Cl.NCc1ccc(Cl)c(C(F)(F)F)c1 |
CHEMBL13181 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NC(C)(C)C(=O)O |
CHEMBL13844 | c1ccc(SCC2=NCCN2)cc1 |
CHEMBL13845 | N=C(N)C1OCc2ccccc2O1 |
CHEMBL13846 | CCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1 |
CHEMBL13550 | O=C(NCc1cccc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)c1)Nc1cc(Cl)cc(Cl)c1 |
CHEMBL13552 | CC(C)N1C(S)=NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3 |
CHEMBL13871 | CCN(CCCCCC(F)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13872 | CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13581 | CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[se+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1.[Cl-] |
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