chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13004 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N(C)C)CC1 |
CHEMBL13005 | CC1CCC(NC(=O)N(CCF)N=O)CC1 |
CHEMBL13006 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 |
CHEMBL13093 | CC(=O)Nc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL12395 | CC(C)(C)c1cc(/C=C/c2nnc(O)o2)cc(C(C)(C)C)c1O |
CHEMBL12396 | c1ccc2c3c([nH]c2c1)CN(CCc1cnccn1)CC3 |
CHEMBL12397 | CN1CCC23c4c5ccc(O)c4O[C@H]2C=C[C@H](N(CCCl)CCCl)[C@H]3C1C5 |
CHEMBL4543258 | O=C(c1ccc(C(F)(F)F)cc1)c1cc(=O)n(O)c(=O)[nH]1 |
CHEMBL4543259 | CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1 |
CHEMBL12399 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-] |
CHEMBL12482 | O=S(=O)(CC#CCCCCC#CCO)c1ccccc1 |
CHEMBL13551 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@](C)(O)/C=C\c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
CHEMBL13112 | COc1cc2c(cc1OC)CC(C)(C)[N+]([O-])=C2 |
CHEMBL13113 | CO[C@@]1(NC2=NCCN2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CSC21 |
CHEMBL13114 | COCCN(CCOC)C(CCS(C)(=O)=O)C(=O)Oc1c(OC)cccc1OC |
CHEMBL13115 | CC(C)(CCC#N)CCn1cnc2c(O)nc(N)nc21 |
CHEMBL12782 | O=C(O)CCC(=O)N1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL12987 | Oc1ccc2c(c1)CN(c1ccc(OCCN3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12 |
CHEMBL13068 | CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13069 | COc1cccc2c1C=[N+]([O-])C(C)(C)C2 |
CHEMBL13070 | COC(=O)CC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CCOCC1 |
CHEMBL13094 | NCc1ccc(Cl)cc1Cl |
CHEMBL13095 | CN1C(=O)CN=C(c2ccccc2F)c2ccccc21 |
CHEMBL13096 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2C(=O)C3=C(O)c4c(O)cccc4CC3C[C@H]21 |
CHEMBL12829 | COC(=O)/C=C/C(Cc1ccccc1)NC(C)=O |
CHEMBL12830 | O=C(O)CC[C@H](NC(=O)Oc1ccc(N(CCCl)CCCl)cc1)C(=O)O |
CHEMBL12831 | O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1 |
CHEMBL12483 | CC(C)(C)c1cc(-c2n[nH]c(S)n2)cc(C(C)(C)C)c1O |
CHEMBL12484 | Cc1ccccc1-c1cc(O)c(Sc2ccccc2C(C)C)c(=O)o1 |
CHEMBL12485 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C#N)cc2)oc1=O |
CHEMBL12486 | CCOP(=O)(OCC)C(CCC(=O)c1cccc(Br)c1)P(=O)(OCC)OCC |
CHEMBL12576 | C=C1CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 |
CHEMBL12783 | CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)c(Cl)c1 |
CHEMBL12785 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 |
CHEMBL12788 | O=C(CNC(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 |
CHEMBL12869 | Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(/C=N/N/C(N)=N/O)cc1 |
CHEMBL13071 | CCCCc1nc(CCCC)n(Cc2ccc(-n3ccc(-c4nn[nH]n4)c3)cc2)n1 |
CHEMBL13072 | O=NN(CCF)C(=O)NC1CCCCC1 |
CHEMBL12806 | CNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 |
CHEMBL12807 | CC(=O)OCC1OCC(NC(=O)N(CCCl)N=O)C(OC(C)=O)C1OC(C)=O |
CHEMBL12809 | CC(C)(C)c1cc(/C=C/c2nnc(N)o2)cc(C(C)(C)C)c1O |
CHEMBL12832 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccc(OC(F)(F)F)cc1 |
CHEMBL12833 | O=P(O)(O)Cc1ccc2nc(O)c(O)nc2c1 |
CHEMBL12834 | Clc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccncc1)C3 |
CHEMBL12919 | CCOC(=O)C1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12577 | O=NN(CCCl)C(=O)NC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12578 | COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1 |
CHEMBL12579 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1SC |
CHEMBL12581 | O=C(O)CN1CCN(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1=O |
CHEMBL12673 | COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 |
CHEMBL12873 | COC(=O)c1ccccc1OCC(O)CNCCNS(=O)(=O)N(C)C |
CHEMBL12874 | COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(C)=O |
CHEMBL12875 | O=C(CCCC1CCCCC1)NCCc1c[nH]cn1 |
CHEMBL12963 | CC(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 |
CHEMBL12810 | CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)n1 |
CHEMBL12811 | CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 |
CHEMBL12895 | CCOC(=O)C1CCCC(NC(=O)N(CCCl)N=O)C1 |
CHEMBL12896 | COC(=O)c1cccn1-c1cc2nc(O)c(O)nc2cc1C(F)(F)F |
CHEMBL12897 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1Br |
CHEMBL12920 | O=NN(CCCl)C(=O)NC1CCC(C(=O)O)CC1 |
CHEMBL12921 | O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccncc1)N1CCC(CCF)CC1 |
CHEMBL12922 | O=NN(CCCl)C(=O)NC1(C(=O)O)CCCC1 |
CHEMBL12923 | CC(C)(NC(=O)N(CCCl)N=O)C(=O)O |
CHEMBL12924 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 |
CHEMBL13008 | O=C(O)COC1CCN(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1 |
CHEMBL12674 | O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12675 | Cn1ccc2c(NC(=O)Nc3ccncc3)cccc21 |
CHEMBL12677 | Fc1ccc2[nH]c3c(c2c1)CCN(CCc1ccccn1)C3 |
CHEMBL12678 | CC(C)c1cn2c(=O)c3cc(C(=O)O)ccc3nc2s1 |
CHEMBL12964 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1cc(Br)cc(Br)c1O |
CHEMBL12965 | NCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL12966 | CC1(C)CCOc2ccc(/N=N/c3ccc(C(=O)O)cc3)cc21 |
CHEMBL1163461 | CN(C)c1ncnc2sc3ccccc3c12 |
CHEMBL12967 | CCCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 |
CHEMBL12898 | Cn1ccc2cccc(NC(=O)Nc3ccccc3)c21 |
CHEMBL12899 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc2ccccc2n1 |
CHEMBL12988 | CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O |
CHEMBL1163464 | COc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccccc3)ccc12.[Br-] |
CHEMBL4543328 | Cc1cccc(C(=O)N[C@@H](C)C(N)=O)c1Br |
CHEMBL13011 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C |
CHEMBL13013 | CC(C)=CCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13097 | COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1 |
CHEMBL13035 | CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1 |
CHEMBL1163467 | CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL13036 | CCOC(=O)c1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1O |
CHEMBL13037 | CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(=O)O)c2)oc1=O |
CHEMBL13038 | CC(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)c(C(C)C)c1 |
CHEMBL4543362 | O=C1C(Cl)=C(N2CCCCC2)C(=O)c2c(O)ccc(O)c21 |
CHEMBL1163468 | Br.CCCCn1c2ccccc2c2cc(C=O)nc(C)c21 |
CHEMBL13052 | O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3 |
CHEMBL13053 | O=C1NCCN1CCN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1 |
CHEMBL13054 | CCCc1c(O)n(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13055 | C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL12989 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21 |
CHEMBL12990 | CC1(C)Cc2ccccc2C=[N+]1[O-] |
CHEMBL13073 | N=C(N)Nc1nc(CSCC/N=C(\N)NCCCc2c[nH]cn2)cs1 |
CHEMBL13074 | CC(=O)NC(Cc1ccccc1)C(=O)NCC#N |
CHEMBL13075 | Cc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C |
CHEMBL13098 | COC(=O)c1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccc(C)cc1 |
CHEMBL13099 | CCN(CCCCC(C)(C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 |
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