chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17090 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=O |
CHEMBL17091 | CC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O |
CHEMBL17092 | N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O |
CHEMBL17093 | Cc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1 |
CHEMBL17094 | CCCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21 |
CHEMBL17116 | NC1=NC(=O)C2N=C(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)COC2N1 |
CHEMBL17118 | C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@@H](O)/C=C\C=C/C=C/CO |
CHEMBL17119 | CCOC(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C(=O)OCC |
CHEMBL17120 | CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 |
CHEMBL3309553 | C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)n1 |
CHEMBL16519 | CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
CHEMBL16520 | CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C |
CHEMBL16604 | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccccc2)[C@@H]1O |
CHEMBL16605 | O=C(O)CCCCCCCNC(=O)c1cc(O)cc(O)c1 |
CHEMBL17077 | N#C/N=C1\N(CCCCCOc2ccc(Cl)cc2)C(=O)CCN1c1ccncc1 |
CHEMBL16809 | COc1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 |
CHEMBL16810 | Cc1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 |
CHEMBL3309264 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 |
CHEMBL16828 | COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C |
CHEMBL16829 | C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)C1C(=O)CO |
CHEMBL16832 | COc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC |
CHEMBL17028 | Fc1ccc(C2=CCc3ccccc3N=C2N2CCN(Cc3ccccc3)CC2)cc1 |
CHEMBL17029 | CC1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 |
CHEMBL17122 | CC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=C(C#N)C#N |
CHEMBL17123 | CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O |
CHEMBL16607 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCN |
CHEMBL16608 | NCC12C3C4C1C1C2C3C41C1CC1 |
CHEMBL16700 | COc1ccc(N(C(=O)C(C)C)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1 |
CHEMBL16701 | CCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2 |
CHEMBL16703 | C1=C(c2ccccc2)C(N2CCNCC2)=Nc2ccccc2C1.O=C(O)/C=C/C(=O)O |
CHEMBL16812 | COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1 |
CHEMBL16895 | COc1cc(NC(=O)N2N=C(C)N(C(=O)Nc3cc(OC)cc(OC)c3)N=C2C)cc(OC)c1 |
CHEMBL16897 | O=C(O)CCCNC(=O)c1ccccc1O |
CHEMBL16899 | COc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1 |
CHEMBL16916 | CN1CCN(C2=Nc3ccccc3CC=C2c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C/C(=O)O |
CHEMBL16917 | C=CCN(C)C(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16919 | O=C(O)CCCCCCCNC(=O)C1CCCN1 |
CHEMBL16920 | O=C(O)CCCCCCCNC(=O)c1cc(Br)ccc1O |
CHEMBL16853 | O=C(O)CCCCCCCNC(=O)c1cccc(O)c1O |
CHEMBL16854 | CC(C)Oc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16937 | COC(=O)/C=C/c1cc(O)cc(O)c1 |
CHEMBL16938 | CN1CCN(c2nc3ccccc3n2-c2ccccc2)CC1 |
CHEMBL16939 | CCCC(C)Cn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL16429 | NCCO.O=C(O)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 |
CHEMBL16431 | N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1 |
CHEMBL16432 | C=CCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16900 | O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O |
CHEMBL16983 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)Nc2ccccc2)CC1 |
CHEMBL16984 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(CC(=O)OCC)CC(=O)OCC)cc3)[nH]c2n(CCC)c1=O |
CHEMBL3309510 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 |
CHEMBL17007 | CCC1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 |
CHEMBL17008 | COC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL17009 | O=C1Nc2ccc(Cl)cc2C(OCC(F)(F)C(F)(F)F)(C(F)(F)F)O1 |
CHEMBL17010 | O=C1Nc2ccc(F)cc2C(OCC=C(Cl)Cl)(C(F)(F)F)O1 |
CHEMBL17011 | c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1 |
CHEMBL17012 | O=S(=O)(OCCCl)c1cc(Cl)c(Cl)cc1Cl |
CHEMBL1783455 | CC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1 |
CHEMBL17026 | CN(C)CC(c1cccc(Cl)c1)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL17027 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2ccc(Br)cc2)CC1 |
CHEMBL3309554 | C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1 |
CHEMBL1163490 | O=C(NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)[C@@H]1CCCN1 |
CHEMBL16522 | C[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16523 | C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C |
CHEMBL16524 | O=C(NCC1CC1)OCCCc1c[nH]cn1 |
CHEMBL16525 | O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1 |
CHEMBL16985 | COc1ccc(CN2CCN(C3=Nc4ccc(Br)cc4CC=C3c3ccccc3)CC2)cc1 |
CHEMBL16986 | O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 |
CHEMBL17078 | N#CCCN1N=C(c2ccc(OCc3cccc(Cl)c3)cc2)OCC1=O |
CHEMBL17079 | N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S |
CHEMBL3309511 | C[C@@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O |
CHEMBL17095 | O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)O |
CHEMBL17096 | C[C@]12C(=O)OC(=O)[C@H]1C1CC[C@H]2O1 |
CHEMBL17097 | COc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 |
CHEMBL17098 | O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nn[nH]n4)s3)CC[C@H]2CN1 |
CHEMBL17099 | CC(CNCC(O)c1ccccc1)NC(=O)Cc1ccccc1 |
CHEMBL17121 | Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL16850 | Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1 |
CHEMBL16851 | O=C(O)CCCCCCCNC(=O)c1cccc(I)c1 |
CHEMBL3309601 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-] |
CHEMBL16610 | CC(=O)NCC1CN(c2ccccc2)C(=O)O1 |
CHEMBL16611 | O=C1C[C@H](c2ccccc2F)Nc2cc3c(cc21)OCO3 |
CHEMBL16612 | COc1cccc([C@H]2CC(=O)c3ccccc3N2)c1 |
CHEMBL16614 | O=C(O)CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1O |
CHEMBL16615 | COc1ccccc1C(=O)NCCCCCCCC(=O)O |
CHEMBL17081 | Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1 |
CHEMBL17082 | CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC |
CHEMBL16813 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL3309550 | CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(Cc4nccn4-c4ccnc(NC[C@H](C)O)n4)c3)cc2C(F)(F)F)CC1 |
CHEMBL16834 | N#C[C@@H]1CCCN1C(=O)C(N)C1CCCC1 |
CHEMBL16836 | O=C(O)CCCCCCCNC(=O)c1cc2ccccc2cc1O |
CHEMBL16837 | O=C(O)CCCCCCCCCCCNC(=O)C/C=C/c1ccccc1 |
CHEMBL16838 | CSc1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1 |
CHEMBL4543487 | CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(I)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O |
CHEMBL4543488 | COc1cc(-n2nnc3c4nc(C)ccc4c(C)nc32)cc(OC)c1OC |
CHEMBL4543489 | CCN1CCN(CCCNC(=O)c2cnccn2)CC1 |
CHEMBL1783803 | CO[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@H](OC(=O)CCC(=O)OCc6cc(=O)c(OC(=O)CCC(=O)O[C@@H]7CC[C@@]8(C)[C@@H]9CC[C@H]%10[C@@](C)(CC[C@@H]%11C(C)(C)[C@H](OC)CC[C@]%11%10C)CC9=CC[C@@H]8C7(C)C)co6)CC[C@@]5(C)[C@@H]4CC[C@@H]32)C1(C)C |
CHEMBL16683 | C=CCNC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16684 | CCc1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O |
CHEMBL16685 | COc1cccc2oc(-c3ccccc3)cc(=O)c12 |
CHEMBL16686 | Cc1ccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)cc1 |
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