chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4295220 | O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)Oc1cccnc1)c1ccccc1 |
CHEMBL4295221 | CC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12 |
CHEMBL4297294 | O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1 |
CHEMBL4297296 | C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1 |
CHEMBL4297297 | CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1 |
CHEMBL4297465 | CS(=O)(=O)O.O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1 |
CHEMBL4297466 | CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)... |
CHEMBL4297467 | Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1 |
CHEMBL4297468 | COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1 |
CHEMBL4297469 | Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1 |
CHEMBL4297476 | C[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1 |
CHEMBL4297477 | Cn1cc(Nc2nccc(N3C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 |
CHEMBL4297482 | Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13 |
CHEMBL4297483 | CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1 |
CHEMBL4297484 | COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1 |
CHEMBL4297495 | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([131I])cc1 |
CHEMBL4293923 | Cc1ccc2c(c1)c(C(c1cn(C)c3ccc(C)cc13)P(=O)(OC(C)(C)C)OC(C)(C)C)cn2C |
CHEMBL4293924 | CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(C(N)=O)c2)n1 |
CHEMBL4293925 | Fc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cn1 |
CHEMBL4293926 | Cc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCC2 |
CHEMBL4293996 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC |
CHEMBL4293998 | O=C(c1ccccc1Cl)c1sccc1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4293999 | O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 |
CHEMBL4294000 | CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3N3CCOCC3)n(C)c(=O)c(=O)n4C)cc2c1C |
CHEMBL4294001 | CCn1c2ccccc2c2cc(C(=O)c3ccc(Cl)cc3)ccc21 |
CHEMBL4294002 | COc1cc2c(=O)n([C@@H](C(=O)NCC(F)(F)F)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4294079 | CCCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 |
CHEMBL4294080 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CCC1 |
CHEMBL4294081 | CC(C)=Cc1cc(COc2ccc(F)c(C(N)=O)c2F)on1 |
CHEMBL4294082 | Nc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4294083 | C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4294084 | COC(=O)C1=C[C@H](NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 |
CHEMBL4294167 | COc1cc(CN2CC(=O)Nc3cc(C(=O)NC4CCCCC4)ccc32)cc(OC)c1OC |
CHEMBL4294168 | CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 |
CHEMBL4294169 | CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@]2(C)[C@@H]2CCC(=O)C(C)(C)[C@]21O |
CHEMBL4294170 | COc1cc(S(=O)(=O)/C=C/c2ccc(C)cc2)cc(OC)c1OC |
CHEMBL4294171 | Nc1nc(N2CCCC2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 |
CHEMBL4294260 | Cl.O=C(CCN1CCOCC1)c1ccc(-c2ccccc2)cc1 |
CHEMBL4294261 | CC(C)(C)OC(=O)CCNC(=O)c1cc(=O)[nH]c2ccccc12 |
CHEMBL4294262 | COC(=O)C1=C[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)nn2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 |
CHEMBL4294263 | Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCCCCCCCCCCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1 |
CHEMBL4294264 | COc1cc2ncnc(Nc3ccc(-c4cc(-c5ccc(Br)cc5)c(C#N)c(=N)[nH]4)cc3)c2cc1OC |
CHEMBL4294265 | CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2cccc(Cl)c2)c1Cl |
CHEMBL4294266 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C(C)C |
CHEMBL4294267 | COc1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4294348 | [N-]=[N+]=NCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
CHEMBL4294349 | COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C=C4c3cn(CC(=O)N[C@@H](C)C(=O)O)nn3)CC[C@@H]21 |
CHEMBL4294350 | NCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL4294351 | COc1cc2c(NC3CCN(C)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1 |
CHEMBL4294352 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\c6ccc(C(=O)O)cc6)C(=O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4294353 | CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C)C(=O)C3=C(O[C@@H](C(C)(C)O)C3)[C@@]1(C(=O)c1ccccc1)C2=O |
CHEMBL4294354 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCSC2=O)C(=O)O)cc1 |
CHEMBL4294355 | O=C(OC1CCCc2nc(Nc3ccc(Cl)cc3)sc21)n1ccnc1 |
CHEMBL4294440 | Cc1sc(N/N=C/c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 |
CHEMBL4294441 | C/C(=C/c1ccccc1)[N+](=O)[O-] |
CHEMBL4294442 | CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ncccc4o3)CC2)c(C(C)C)c1 |
CHEMBL4294443 | Cl.O=C(NCCc1ccccc1)c1cc2c(OC3CCNCC3)cccc2[nH]1 |
CHEMBL4294444 | OCc1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2c(-c2c[nH]c3ccccc23)n1 |
CHEMBL4294445 | CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@]12C[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O |
CHEMBL4294532 | CN1CCN(c2ncc(C#Cc3c(F)cccc3F)c3ccccc23)CC1.Cl |
CHEMBL4294533 | CO[C@H]1[C@H](O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCCCN(O)C(=N)N)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O |
CHEMBL4294534 | O=C(c1ccc2c[se]cc2c1)N1CCN(C(=O)c2ccc3c[se]cc3c2)CC1 |
CHEMBL4294535 | Cn1nc(-c2ccc(O)cc2)cc1-c1coc2cccc(O)c2c1=O |
CHEMBL4294536 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCN(C)CC2)cn1 |
CHEMBL4294619 | N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1 |
CHEMBL4294620 | C[C@@H]1CC[C@H]2[C@@H](C)C(OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)C[C@@H]3CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4294621 | CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O |
CHEMBL4294622 | CCc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1 |
CHEMBL4294623 | N#CC1=C(N)Oc2cc3c(cc2C1c1cccc(Br)c1)CCN3 |
CHEMBL4294624 | Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)nc3)n2)c(C)c1.Cl |
CHEMBL4294708 | O=C(Cc1ccc(SC(F)(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1 |
CHEMBL4294709 | NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21 |
CHEMBL4294710 | CC(C)=CC(=O)C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]12C |
CHEMBL4294711 | COCCOc1cc2c(cc1OC)CC(C)n1cc(C(=O)O)c(=O)cc1-2 |
CHEMBL4294712 | CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21 |
CHEMBL4294713 | CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/CCCSc1nc2ccccc2o1 |
CHEMBL4294788 | O=P(O)(O)C(Nc1ccc2ccccc2c1)c1ccccc1 |
CHEMBL4294789 | CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(F)ccc1Br |
CHEMBL4294790 | CCCNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4294791 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCCCO)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12 |
CHEMBL4294792 | Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 |
CHEMBL4294793 | N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4294874 | COc1ccc(CNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)c(OC)c1 |
CHEMBL4294875 | CCN(CC)C(=O)Nc1ccc2cc[nH]c2c1 |
CHEMBL4294876 | O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12 |
CHEMBL4294877 | Fc1cccc(Cn2nnc3c2CCN(c2ccc(C(F)(F)F)cc2)C3)c1 |
CHEMBL4294878 | CCCCCCCCc1ccc(C(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.Cl |
CHEMBL4294969 | CN1C(=N)N[C@@]2(c3cc(-c4ccc(Cl)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O |
CHEMBL4294970 | O=c1cc(Cc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O |
CHEMBL4294971 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc5c(c4)OCO5)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4294972 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 |
CHEMBL4294973 | CC(C)(C)NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 |
CHEMBL4295055 | O=C1CC2(CCCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4295056 | COCCc1noc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1 |
CHEMBL4295057 | COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCc1ccccc1 |
CHEMBL4295058 | Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccs3)CC2)cc1 |
CHEMBL4295059 | CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCSc2ccccc21 |
CHEMBL4295060 | CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4295061 | COc1ccc(S(N)(=O)=O)c(CCNC(=O)NCCCc2ccccc2)c1 |
CHEMBL4295062 | Cc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12 |
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