chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291826 | COc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1 |
CHEMBL4291827 | CCCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(OC)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C |
CHEMBL4291904 | Fc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br |
CHEMBL4291905 | O=C(O)[C@H]1[C@H](c2ccccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Cl |
CHEMBL4291906 | CCOC(=O)C1=C(N/N=C(/Cl)C#N)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4291907 | O=S(=O)(CC1CC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4291908 | CCCCCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL4291909 | COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccc(C)cc1 |
CHEMBL4291995 | OC(CN1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2 |
CHEMBL4291996 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cc(Cl)ccn3)c2c1 |
CHEMBL4291997 | COc1ccc(NC(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1 |
CHEMBL4291998 | COc1cc(OC)c2c(=O)c(OCCCCOc3ccc(/C=C/C(=O)/C=C/c4ccccn4)cc3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 |
CHEMBL4291999 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(C)C |
CHEMBL4292000 | COc1ccc(-c2cc(-c3ccc(O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)cc3)n[nH]2)cc1 |
CHEMBL4292001 | Cc1ccc(N2N=C(c3ccccc3)CC2Cn2cnc3c(N4CCOCC4)ncnc32)cc1 |
CHEMBL4292002 | COc1ccc2cc(C(C)C(=O)NN3C(=O)c4ccccc4C3=O)ccc2c1 |
CHEMBL4292003 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(N)cc2)[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(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4292078 | O=C1/C(=C/c2cccn2Cc2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4292079 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCCN(C)C1 |
CHEMBL4292080 | CC(C)=CCC[C@@]12[C@@H](O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1c[nH]c2ccccc12 |
CHEMBL4292081 | COc1cc(Br)cc2c1OC(N)=C(C#N)C2CC(=O)c1ccc(Br)cc1 |
CHEMBL4292082 | CC(=O)NCCc1cc(C)c(OC2CCC(OCc3ccccc3C)CC2)cc1-c1cccc(F)c1 |
CHEMBL4292083 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2C[S+]([O-])CC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C |
CHEMBL4292159 | COc1cc2c(cc1O)CC(C)n1cc(C(=O)O)c(=O)cc1-2 |
CHEMBL4292160 | O=C(O)c1cnc2c(F)cc(F)cc2c1O |
CHEMBL4292161 | COc1ccc(-c2nc(SC)ncc2C(=O)NC2CC2)cc1OC |
CHEMBL4292162 | C=CCOc1c(OC)cc(/C=C/C(=O)c2ccc(Cl)cc2)cc1-c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(OC)c1OCC=C |
CHEMBL4292163 | Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)n3C)C2)cn1 |
CHEMBL4292164 | Cc1[nH]c2ccc(Br)cc2c1CC(N)c1cc(Cl)cc(Cl)c1.Cl |
CHEMBL4292248 | CN(CCNC(=O)C=Cc1ccc2ccccc2c1)CCNc1ccnc2cc(Cl)ccc12 |
CHEMBL4292249 | CC(C)C(=O)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |
CHEMBL4292250 | O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ccc3ccsc3c2)CC1 |
CHEMBL4292251 | O=C(Nc1ccccc1)c1cccc(Br)c1 |
CHEMBL4292252 | C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O |
CHEMBL4292253 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(=O)OCc2ccccc2)s1 |
CHEMBL4292254 | Cc1ccc(C23CC2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1 |
CHEMBL4292344 | C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F |
CHEMBL4292345 | CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cccnc1)C3=O |
CHEMBL4292346 | O=C(O)c1ccnc(-c2cn(CCN3CCCc4cc(F)ccc43)cn2)c1 |
CHEMBL4292347 | CCOC(=O)N1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 |
CHEMBL4292432 | COc1cc(OC)cc(-c2cc3ccccc3c(-c3cccc(N)c3)n2)c1 |
CHEMBL4292433 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(-c4cc(C)n[nH]4)s3)cc2)cc1 |
CHEMBL4292434 | COC(=O)[C@@]1(C)c2onc(C(=O)O)c2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C |
CHEMBL4292435 | CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NC5CCCCC5)ncc34)cc2)CC1 |
CHEMBL4292436 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)nn1 |
CHEMBL4292437 | CC(C)c1ccc(C(=O)C(Cl)Cl)cc1 |
CHEMBL4292438 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)OC[C@H]3C[C@H]4[C@@H]5CCc6cc(OCc7ccccc7)ccc6[C@H]5CC[C@]4(C)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4292439 | O=C(c1ccccc1)c1sc(N2CCN(c3ccccc3)CC2)nc1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4292516 | COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)c1 |
CHEMBL4292517 | CCCC(=O)OC[C@]1(C)C=C(C=O)[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
CHEMBL4292518 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccco3)c21 |
CHEMBL4292519 | O=C(/C=C/c1ccc(O)c(O)c1)NCCOCCOCCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4292596 | CCCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O |
CHEMBL4292597 | c1ccc(-c2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1 |
CHEMBL4292598 | Cc1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1 |
CHEMBL4292599 | CCN(CC)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)c(OC)n1 |
CHEMBL4292687 | COC(=O)C1=C[C@H](NC(=O)[C@]23CC[C@@H](C)[C@H](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)CC3)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 |
CHEMBL4292688 | CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c[n+]1[O-] |
CHEMBL4292689 | Nc1sc2cnccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4292690 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCCCC)[C@]4(CO4)[C@@H]3C[C@H]12 |
CHEMBL4292691 | Cl.Cn1c(-c2cc3c(s2)CNCC3)nc2c(C(N)=O)cc(F)cc21 |
CHEMBL4292765 | CCCCCCCCc1ccc(C(=O)C[C@H]2C[C@H](CO)CN2)cc1.Cl |
CHEMBL4292766 | CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3F)CC2)cc(C(C)(C)C)c1O |
CHEMBL4292767 | O=Cc1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)nn2)cc1 |
CHEMBL4292768 | CC[C@@H](c1ccccc1)n1nnc2c(C(N)=O)ncn2c1=O |
CHEMBL4292769 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3cc(F)cc(F)c3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4292770 | Nc1nc2oc3ccc(CCC4CC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4292847 | O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4)SC3)cc2[nH]1 |
CHEMBL4292848 | OC(Cn1cncn1)(Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1F |
CHEMBL4292849 | COc1cccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c1 |
CHEMBL4292850 | Cc1ccc(-c2nc(N)nc(-c3ccc(C)cc3)c2C)cc1 |
CHEMBL4292927 | CC(C)CCSC(=S)NCCCC[S+](C)[O-] |
CHEMBL4292928 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(=O)O |
CHEMBL4292929 | Fc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1 |
CHEMBL4292930 | Cc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12 |
CHEMBL4293018 | Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4293019 | CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1 |
CHEMBL4293020 | COc1ccc(/C=C/C(=O)c2cc(-c3ccc(OC)c(OC)c3)n3nc(-c4ccccc4)cc3n2)cc1 |
CHEMBL4293021 | c1ccc(Oc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1 |
CHEMBL4293022 | O=c1c(OCc2ccccc2)c(-c2cccc(OCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOc6cccc(-c7oc8ccccc8c(=O)c7OCc7ccccc7)c6)nn5)CC4)nn3)c2)oc2ccccc12 |
CHEMBL4293023 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3NC(=O)O[C@@H]3C2)cc1 |
CHEMBL4293109 | O=C(NCCCl)Nc1nccnc1OCc1cccc(Cl)c1 |
CHEMBL4293110 | O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/NC(=O)c1ccccc1 |
CHEMBL4293111 | Cc1c(CN2CCCC(O)C2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1 |
CHEMBL4293112 | Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 |
CHEMBL4293113 | Clc1ccc2c(CN3CCC4(CC3)OCCc3sccc34)c[nH]c2c1 |
CHEMBL4293198 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(C4CCCCC4)CC3)c2cc1OC |
CHEMBL4293199 | N#CCC(=O)Nc1cccnc1 |
CHEMBL4293200 | CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4293201 | O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1)c1cc(Cl)ccc1O |
CHEMBL4293282 | CN(C)C1=NC2(c3ccccc3O1)C1CC3CC(C1)CC2C3 |
CHEMBL4293283 | FC1(F)CC2(CC(Nc3nc(Nc4ccnc(C(F)(F)F)c4)nc(-c4cncc(C(F)(F)F)n4)n3)C2)C1 |
CHEMBL4293284 | N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1 |
CHEMBL4293285 | NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 |
CHEMBL4293286 | O=C(O)c1cccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccc(C(F)(F)F)cc3)c-2c1 |
CHEMBL4293364 | CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(OC)cc3)cc(=O)c2c1 |
CHEMBL4293365 | CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL4293366 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4293367 | CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O |
CHEMBL4293368 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2ccc(Cl)cc2)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
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