chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4297502 | C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC |
CHEMBL4297503 | COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O |
CHEMBL4297504 | CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OCCN(C)C)cc1)CO2 |
CHEMBL4297507 | C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2 |
CHEMBL4297508 | CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O |
CHEMBL4297510 | O=C(NCCS)c1cccc(C(=O)NCCS)c1 |
CHEMBL4297513 | CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O |
CHEMBL4297516 | COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 |
CHEMBL4297517 | CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O |
CHEMBL4297519 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4ccccn4)s3)C(=O)O[C@@]21C |
CHEMBL4293931 | CCCCCCOC(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4293932 | Cl.N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12 |
CHEMBL4293933 | COc1ccc(CN(CC(=O)N(CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CC2CCNCC2)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)CC2CCNCC2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4293934 | COc1ccc(CCNC(=O)C(=O)NCCc2ccc(OC)cc2)cc1 |
CHEMBL4293935 | CCOc1cccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)c1 |
CHEMBL4294008 | Cn1c(=O)n(Cc2ccno2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4294009 | c1cc(-c2ccc(Oc3nccc4occc34)cc2)n2ccnc2c1 |
CHEMBL4294010 | Nc1sc2ccccc2c1Nc1ccc(Cl)c(C(F)(F)F)c1 |
CHEMBL4294011 | CCN(CC)C(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4294012 | CCOC(=O)c1cnc(N2CCN(Cc3cc(F)cc(F)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4294088 | CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)s1)c1ccccc12 |
CHEMBL4294089 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2CCCCCC)C1=O |
CHEMBL4294090 | Brc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1 |
CHEMBL4294176 | C=CCc1ccc(OC(=O)CCCCl)c(-c2cc(CC=C)ccc2OC(=O)CCCCl)c1 |
CHEMBL4294177 | Clc1cccc(-c2nc(NC3C4COCC43)nc(NC3C4COCC43)n2)n1 |
CHEMBL4294178 | COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1 |
CHEMBL4294272 | COc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c1 |
CHEMBL4294273 | O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CCC[C@@H]2CNc2ncnc3[nH]ccc23)cc1F |
CHEMBL4294274 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC(C)C)cc3O2)cc1 |
CHEMBL4294275 | CCC1Cc2cc(OCCN3CCCC3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4294360 | FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1 |
CHEMBL4294361 | CC(C)(C)OC(=O)N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O |
CHEMBL4294362 | O=c1c(-c2ccccc2F)coc2c(O)c(O)ccc12 |
CHEMBL4294363 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)c(OC)c2)cc1OC |
CHEMBL4294364 | CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C(C)(C)O)CC3)n2c1)S(C)(=O)=O |
CHEMBL4294365 | Nc1oc2cnccc2c1Nc1cc(Cl)ccc1Cl |
CHEMBL4294366 | CCCSC1=C(SCCC)C(=O)N([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]4NC(=O)[C@H](NC(O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)C1=O |
CHEMBL4294367 | CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
CHEMBL4294451 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ccc3O2)CC1 |
CHEMBL4294452 | Cc1nc2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4294453 | COC(=O)c1cn(C/C=C(\C)CCC=C(C)C)nn1 |
CHEMBL4294454 | Cc1[nH]nc(N)c1-c1ccc(Br)cc1 |
CHEMBL4294455 | O=C1CCSc2ccc(Br)cc21 |
CHEMBL4294542 | Nc1oc2c(Cl)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4294543 | COC1CCCc2nc(Nc3ccccc3C(F)(F)F)sc21 |
CHEMBL4294544 | FC(F)c1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1 |
CHEMBL4294545 | CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)n(CCC)c1=O |
CHEMBL4294546 | O=C1/C(=N/O)C2CC3CC(CC1C3)C2 |
CHEMBL4294547 | Nc1sc2ccc(-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4294630 | CC(C)(C)c1ccccc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 |
CHEMBL4294631 | CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12 |
CHEMBL4294632 | O=C1OCC(c2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2 |
CHEMBL4294633 | CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)c(OCCC2CCCCC2)c1 |
CHEMBL4294721 | CNc1cc(-c2ccc(N)cc2C)ccn1 |
CHEMBL4294722 | CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCCn3ccnc3)c(-c3cccnc3)n2)cc1 |
CHEMBL4294723 | NC1=NC2(CCCCC2)NC(Nc2cc(Br)cc(Br)c2)=N1 |
CHEMBL4294724 | COc1ccc(C(=O)CCCN2CCC(Cc3ccccc3)CC2)cc1.Cl |
CHEMBL4294725 | CC(=O)n1nc(C)c(-c2cccc(C(F)(F)F)c2)c1N |
CHEMBL4294799 | O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 |
CHEMBL4294800 | COc1cc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc(OC)c1OC |
CHEMBL4294801 | COc1cccc(CCC(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)c1 |
CHEMBL4294885 | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3n[nH]c(=O)n3C)CC2)nc2ccsc12 |
CHEMBL4294886 | FC1(F)CC(CNc2nc(NCC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4294887 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)CCl)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4294888 | Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4294889 | COc1cc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n3nc(-c4ccccc4)cc3n2)cc(OC)c1OC |
CHEMBL4294890 | c1ccc2oc(CN3CCC4(CC3)OCCc3ccsc34)cc2c1 |
CHEMBL4294979 | Cc1ccc(Nc2nc(CC(C)O)ns2)cc1Cl |
CHEMBL4294980 | O=C(c1ccccc1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4294981 | C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 |
CHEMBL4294982 | O=C(c1cccc(Cl)c1)C(Cl)Cl |
CHEMBL4294983 | FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1 |
CHEMBL4294984 | C[S+]([O-])/C=C/CCNC(=S)Sc1ccc(C(C)(C)C)cc1 |
CHEMBL4294985 | COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@@](O)(c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)nn1)C3 |
CHEMBL4295069 | O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1Br |
CHEMBL4295070 | C=c1sc2c(C(=O)O)c(=O)c3cc(F)c(-c4ccc(N)cc4)cc3n12 |
CHEMBL4295071 | C=C(C)C1CNC(NCC=C(C)C)=NO1 |
CHEMBL4295072 | CCN1Cc2cc(OCc3cc(C)n(C)n3)ccc2-c2cccc(C)c21 |
CHEMBL4295152 | C[C@@H]1CCC[C@@H](O)/C=C/[C@@H]2O[C@@H]2C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 |
CHEMBL4295153 | CC(O)CNc1nc(NCC(C)O)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4295154 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCO)CC3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4295155 | CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1 |
CHEMBL4295156 | O=C1c2ccccc2C(=O)c2[nH]c(-c3cccs3)nc21 |
CHEMBL4295230 | Cc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C |
CHEMBL4295231 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccnc1 |
CHEMBL4295232 | COc1ccc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2C)cc1F |
CHEMBL4295233 | CC(=O)Nc1cc2ccc(O)c(C)c2oc1=O |
CHEMBL4295234 | COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCc4ccccc4)c32)cc([N+](=O)[O-])c1O |
CHEMBL4297319 | CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl |
CHEMBL4297321 | CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] |
CHEMBL4297322 | N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O |
CHEMBL4297324 | COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1 |
CHEMBL4297326 | COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)Oc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1 |
CHEMBL4297520 | CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1 |
CHEMBL4297521 | COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 |
CHEMBL4297523 | COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 |
CHEMBL4297524 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1 |
CHEMBL4297527 | O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12 |
CHEMBL4293936 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1 |
CHEMBL4293937 | O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 |
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