chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL23728 | Cc1cccc(CC(N)C(=O)O)c1CCP(=O)(O)O |
CHEMBL23729 | COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F |
CHEMBL4435723 | Cc1ccc(C(=O)Nc2ccc(C#N)cc2)c(O)c1 |
CHEMBL4435724 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O |
CHEMBL4435725 | N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21 |
CHEMBL4435726 | CCC(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 |
CHEMBL3310062 | COc1ccc(N/C=C\C(=O)c2ccc3c(c2)CCCC3)cc1 |
CHEMBL3310063 | O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCCC2 |
CHEMBL25042 | O=C(O)c1ccc2oc3ccc(OCC(O)CO)cc3c(=O)c2c1 |
CHEMBL25044 | FC(F)(F)c1cccc(Cn2c(Cl)nc3cc(Cl)c(Cl)cc32)c1 |
CHEMBL25045 | CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)cc(C)nc1SC |
CHEMBL23733 | COc1ccc([C@@H]2[C@@H](CCOc3ccc4c(c3)CCC4)C(=O)N2c2ccccc2)cc1 |
CHEMBL3310084 | CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NOC)c1=O |
CHEMBL24958 | CCN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)CCCC(C)C)C3[C@@H](C)CC12 |
CHEMBL24959 | Sc1nccn1Cc1cccnc1 |
CHEMBL4435751 | CC(=O)N1CCCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1 |
CHEMBL4435752 | Cc1cc(-c2ccc(C#N)cc2F)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1 |
CHEMBL4435753 | COc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1C1=CC(=O)C(=CC1=O)CC2 |
CHEMBL4435754 | COC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 |
CHEMBL4435755 | Cn1c(-c2ccc(F)cc2)c(C2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21 |
CHEMBL4435756 | CC(C)=CCC/C(C)=C/CC1Cc2c(OC(=O)Nc3ccccc3F)cc(=O)n(CCCO)c2CC1(C)C |
CHEMBL4435757 | COc1ccc(C2=C3CC[C@@H](C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@H](CC(=O)O)Cc4ccccc4)N3C(=O)[C@@H](NC(=O)Cc3ccccc3)C2)cc1 |
CHEMBL4435758 | CC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C |
CHEMBL4435759 | CCNC(=O)CC[C@@H]1NC(=O)CN2C(=O)c3ccccc3[C@@]2(O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O |
CHEMBL4435760 | COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccccc3Cl)C2=O)cc(OC)c1OC |
CHEMBL4435761 | CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F |
CHEMBL4435762 | C=CCN1C(=O)[C@]2(O)CCCN2C1=S |
CHEMBL4435763 | O=C(Oc1cccc(N2CCOCC2)c1)N1CCC(c2ccc(F)cc2)CC1 |
CHEMBL24960 | O=C1c2ccccc2C(=O)C1(F)c1ccccc1 |
CHEMBL24961 | C1=CC(=Nn2cccc2)C=CC1=Nc1ccccc1 |
CHEMBL24962 | Cn1nc(S(C)(=O)=O)nc1-c1ccccc1 |
CHEMBL24963 | CC1(C)OC(S)=Nc2c(Br)cc(-c3cc(F)cc(C#N)c3)cc21 |
CHEMBL3310194 | c1cc(-c2ccc3c(c2)CCCC3)n2ncnc2n1 |
CHEMBL25673 | CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2)CC1 |
CHEMBL25675 | CCOc1ccc(-n2c(C)c3c(C)nnc(OC)c3c2C)cc1 |
CHEMBL25755 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1 |
CHEMBL25757 | CC(C)=C(c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)n1ccnc1 |
CHEMBL25762 | CCc1nc2c(-c3ccc(Cl)cc3Cl)nccc2n1C(CC)C1CC1 |
CHEMBL25763 | CSC1=NC2/C(=C(/O)OCCCCCSc3ccc([N+](=O)[O-])cc32)C(C)=N1 |
CHEMBL25764 | O=C(c1ccccc1Cl)c1cc2oc(=O)n(CCc3ccncc3)c2cc1Cl |
CHEMBL25855 | C=C(c1ccccc1OCc1ccccc1Cl)n1ccnc1 |
CHEMBL26223 | CC(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)c1nnc(C(C)(C)C)o1)C(C)C |
CHEMBL26224 | CC(NOCC(O)CNC(C)(C)C)C1CC1 |
CHEMBL26225 | CCOc1ccc(-n2c(C)c3c(C)nnc(CC(C)C)c3c2C)cc1 |
CHEMBL26226 | CC(OC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O |
CHEMBL26227 | COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)[C@H]2SC1(C)C |
CHEMBL4435784 | O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc(O)c1 |
CHEMBL26228 | CCCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 |
CHEMBL3309564 | COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)c(F)c3)c3ccccc3c2=O)cc1 |
CHEMBL26054 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(N)c(OC)c(OC)c1 |
CHEMBL26141 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)cc21 |
CHEMBL26142 | CC(C)=C(c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 |
CHEMBL25975 | CCCCNS(=O)(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2 |
CHEMBL26056 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F |
CHEMBL26057 | Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2oc2cc(O)ccc12 |
CHEMBL26058 | CC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1 |
CHEMBL25890 | O=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1 |
CHEMBL25976 | Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O |
CHEMBL25978 | N[C@@H](CS)CNc1cccc(Oc2ccc(C(=O)O)cc2)c1 |
CHEMBL25979 | CCOC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5 |
CHEMBL3309929 | CN(C)c1ccc(C#Cc2ccccc2Cl)cc1 |
CHEMBL3309930 | CN(C)c1ccc(C#Cc2cccc(F)c2)cc1 |
CHEMBL25891 | COC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)C[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O |
CHEMBL25892 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 |
CHEMBL25893 | CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 |
CHEMBL25894 | COc1cc(CCC(C)=O)ccc1O |
CHEMBL25895 | CN1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C1=O |
CHEMBL25807 | CC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CCN1 |
CHEMBL25808 | CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 |
CHEMBL25896 | O=C1CC[C@H](NC(=O)OCc2ccccc2)C(=O)N1 |
CHEMBL25897 | CC(CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)CC(=O)O |
CHEMBL25899 | COc1cccc2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6cccc(OC)c6nc45)c3nc12 |
CHEMBL25815 | O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3 |
CHEMBL726 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 |
CHEMBL25903 | Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 |
CHEMBL25904 | COc1cccc(OC[C@H](O)/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)NS(C)(=O)=O)c1 |
CHEMBL3309263 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCN(C)CC1 |
CHEMBL25816 | Cc1onc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C |
CHEMBL4435373 | CCOC(=O)c1ccc(-c2ccc(OC(C)C)nn2)cc1 |
CHEMBL4435374 | Nc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1 |
CHEMBL4435375 | CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(Br)cn1 |
CHEMBL4435376 | O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2F)C1 |
CHEMBL25817 | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O |
CHEMBL25818 | CC(C)N(CCC1(c2ccccc2)C(=O)N=CN2CCCCC21)C(C)C |
CHEMBL25819 | CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21 |
CHEMBL25820 | Cn1sc(=O)n(-c2ccc(F)cc2)c1=O |
CHEMBL25821 | CCCCc1oc2ccccc2c1C(O)c1ccc2cc(O)ccc2c1 |
CHEMBL3309446 | NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1 |
CHEMBL698 | CCCCNc1ccc(C(=O)OCCN(C)C)cc1 |
CHEMBL25826 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O |
CHEMBL26103 | COc1cccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(-c3cccc(OC)c3)c2OCC(=O)O)c1 |
CHEMBL25911 | C=C(c1ccccc1OC(C)c1ccc(Cl)cc1)n1ccnc1 |
CHEMBL25735 | CCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O |
CHEMBL25736 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)OCC(C)C |
CHEMBL25828 | CC(=O)c1ccc2c(c1)oc(=O)n2CCc1ccccn1 |
CHEMBL25829 | CCn1sc(=O)n(CC)c1=O |
CHEMBL25830 | COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(Cl)c4)ncc(N)c3=O)nc2c1 |
CHEMBL25739 | CCCCCCCOC(=O)O[C@H]1C(=O)O[C@H](CO)[C@H]1OC(=O)OCCCCCCC |
CHEMBL25741 | CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 |
CHEMBL25834 | O=CC(O)C(O)CO |
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