chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8896 | C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 |
CHEMBL8898 | CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-] |
CHEMBL8903 | O=C(NCCCn1ccnc1)c1cccnc1Cl |
CHEMBL8825 | O=C(O)CCCCCNC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12 |
CHEMBL8921 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccnc2)c1 |
CHEMBL8922 | COc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1 |
CHEMBL8943 | O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO |
CHEMBL8944 | CCCN1CCN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])CC1 |
CHEMBL8946 | CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O |
CHEMBL8947 | Cc1ccc(C(=O)c2ccc3n2CCCC3C(=O)O)cc1 |
CHEMBL8948 | Cn1nnnc1C(CCC(O)CC(O)CC(=O)[O-])Cc1ccc(F)cc1.[Na+] |
CHEMBL8965 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C |
CHEMBL8966 | CCOC(=O)c1nc2c(N)nc3ccc(Cl)cc3n2n1 |
CHEMBL8967 | CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1ccccc1-2 |
CHEMBL8968 | Cc1ccccc1N1C(=O)c2ccccc2C1=O |
CHEMBL8972 | C=CCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL9124 | CC1CCCN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])C1 |
CHEMBL8991 | O=C(c1ccc(Br)cc1)c1ccc2n1CCC2C(=O)O |
CHEMBL8992 | O=C(O)C1=NN2C(=O)Nc3ccccc3C2C1 |
CHEMBL8995 | O=C(O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2 |
CHEMBL8923 | CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1 |
CHEMBL9012 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2Cc2ccc(F)cc2)cc1 |
CHEMBL14758 | CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 |
CHEMBL9035 | COc1cc([C@@H]2c3cc4c(cc3N[C@@H]3COC(=O)N32)OCO4)cc(OC)c1OC |
CHEMBL4553547 | COCCN1CCC(CNC(=O)N2CCC(C)CC2)C1 |
CHEMBL4553548 | Oc1c(Br)cc(Cl)cc1/C=C/c1ccc2c(Cl)cc(Cl)c(O)c2n1 |
CHEMBL4553549 | COc1ccccc1NC(=O)c1c(N)cccc1S(=O)(=O)c1ccc(F)cc1 |
CHEMBL4553550 | CCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccccc2)c1C |
CHEMBL4553551 | NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CN(CCOc2ccccc2)C3=O)cc1 |
CHEMBL9037 | COC(=O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1 |
CHEMBL9038 | NC(Cc1ccccc1OCC(=O)O)C(=O)O |
CHEMBL9039 | O=C1CCc2cc(O)c(O)c([N+](=O)[O-])c21 |
CHEMBL8760 | C=C1CC(C)(C)OC1=O |
CHEMBL17936 | CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O |
CHEMBL9125 | CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(=O)C1 |
CHEMBL9126 | N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1 |
CHEMBL9127 | Cc1onc2c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)nc(-c3ccccc3)c12 |
CHEMBL9128 | CCOC(=O)c1nc2c(O)nc3ccc(C)cc3n2n1 |
CHEMBL8781 | C[C@@]1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCC(=O)NC1=O |
CHEMBL9084 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)COc2ccc(F)cc2)cc1 |
CHEMBL9085 | COc1ccc(N2CCN(CCC(=O)c3ccc(O)c(O)c3[N+](=O)[O-])CC2)cc1 |
CHEMBL9086 | COc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 |
CHEMBL9014 | CC#Cc1c(C)nn(-c2ccccc2)c1-c1ccccc1 |
CHEMBL9015 | CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CCCC3C(=O)O)cc1 |
CHEMBL9016 | CCCC/C=C(/C)c1ccccc1OCc1cccc(C(=O)OC)c1 |
CHEMBL9017 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O.[Br-].[Br-] |
CHEMBL8761 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL463 | Nc1ccc(C(=O)NCC(=O)O)cc1 |
CHEMBL8762 | CC(NC(=O)Cc1cccc(I)c1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL8763 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2nccnc2C1=O.[Br-].[Br-] |
CHEMBL8764 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-] |
CHEMBL8765 | CC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)O |
CHEMBL8782 | COCCOCCOCCN1CCCC1COCCOCCOC |
CHEMBL8783 | Cc1cc(C)cc(N2C(=O)Cc3ccccc3C2=O)c1 |
CHEMBL8784 | O=C(CCCCCCCCCBr)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8785 | CCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8786 | O=C(O)CN(C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 |
CHEMBL8879 | O=C(NCCCn1ccnc1)c1cc(Br)c(Br)s1 |
CHEMBL9087 | O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1 |
CHEMBL57 | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 |
CHEMBL8806 | CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL8807 | CC(=O)NC(Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)O |
CHEMBL8809 | CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC |
CHEMBL9109 | COC(=O)C(NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1)C(C)C |
CHEMBL9110 | O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL8827 | CCCCC(C)(C)C(O)c1cccc(OCc2ccccc2)c1 |
CHEMBL8828 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8851 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)NCc3ccccc3)C2SC1 |
CHEMBL8853 | CC(NC(=O)c1ccccc1)C(=O)O |
CHEMBL8854 | CC1CC(C)CN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])C1 |
CHEMBL8855 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.[Br-].[Br-] |
CHEMBL8856 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL8858 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8880 | COc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1 |
CHEMBL8883 | Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1 |
CHEMBL8973 | CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1 |
CHEMBL1163254 | CC[C@H]1CC[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 |
CHEMBL8810 | CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O |
CHEMBL8905 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1 |
CHEMBL8906 | CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(-c2ccccc2OC)cc1)C(=O)O |
CHEMBL8907 | CCOC(=O)c1nc2c(O)nc3ccc(NC(C)=O)cc3n2n1 |
CHEMBL8908 | COCCOCCOCC1CCCN1C |
CHEMBL8829 | O=Cc1ccn(-c2cc3c(cc2Cl)nc(O)n2nc(C(=O)O)cc32)c1 |
CHEMBL8830 | O=C(CCCCCCCCCO)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8831 | C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12 |
CHEMBL8925 | CCCCN(CCCC)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL8926 | CC(C)(C)c1cc(/C=C/c2ccncc2)cc(C(C)(C)C)c1O |
CHEMBL8949 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1 |
CHEMBL8950 | O=C(O)c1ccc(N/C(S)=N/c2ccccc2)cc1 |
CHEMBL8951 | CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL8952 | CC(=O)Nc1ccc(/C=C/c2ccc(Br)cc2)cc1 |
CHEMBL8953 | COc1cc(C(=O)c2cc(Cl)ccc2N)cc(OC)c1OC |
CHEMBL438554 | COC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C(N)c3cc(Oc4ccc(CC(NC(=O)OCc5ccccc5)C(=O)O)cc4Cl)c(O)c(c3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c1cc(O)c(CNC1C3CC4CC(C3)CC1C4)c2O |
CHEMBL8974 | C=C=C(CN)Cc1ccc(OC)cc1 |
CHEMBL8976 | CC(CCNC(=O)c1ccc(Cl)nc1)n1ccnc1 |
CHEMBL1163255 | CCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C |
CHEMBL1163251 | O=C(NCc1ccc(Cl)cc1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 |
CHEMBL3309262 | CN(C)C(=O)COc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1 |
CHEMBL8910 | O=C(O)c1cc2n(n1)C(C(=O)O)Nc1ccccc1-2 |
CHEMBL8996 | O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 |
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