chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286900 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCOCC4)c(Cl)c3)ncc2Cl)c1 |
CHEMBL4286901 | C[P+](C)(C)CCCSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(N)=O.O=C([O-])C(F)... |
CHEMBL4286902 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(Cc4ccccc4F)nn3)c(OC)c2)cc1OC |
CHEMBL4286903 | CCC1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NCCO)cn21 |
CHEMBL4286990 | CCOC(=O)c1c(-c2ccccc2Cl)oc2c1cc(O)c1ccccc12 |
CHEMBL4286991 | CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C |
CHEMBL4286992 | C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)CC(O)c2ccc(O)cc2)c1O |
CHEMBL4286993 | CC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.O=C(O)C(F)(F)F |
CHEMBL4287070 | Fc1cccc(CNc2nc(Oc3c(F)c(F)c(F)c(F)c3F)nc(N3CCCC3)n2)c1 |
CHEMBL4287071 | Cc1c(C(=O)N/N=C/c2c[nH]nc2-c2ccc([N+](=O)[O-])cc2)nnn1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4287072 | c1csc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)s2)c1 |
CHEMBL4287073 | C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)c1 |
CHEMBL4287074 | CC(C)(C)NC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4287075 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H](N2CCc3ccccc32)C1 |
CHEMBL4287162 | Cc1cc2nccc(-c3ccccc3C(=O)O)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4287163 | NS(=O)(=O)c1ccc([C@H]2[C@H](c3noc(-c4ccccc4)n3)C2(F)F)cc1 |
CHEMBL4287164 | CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1 |
CHEMBL4287165 | O=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21 |
CHEMBL4287166 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCC(=O)O)=C2c1ccccc1 |
CHEMBL4287168 | COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N |
CHEMBL4287241 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1cccc(Cl)c1Cl |
CHEMBL4287242 | CCCCCCCCCCCC[N+](C)(C)[C@H]1CC[C@H](O[C@H]2CCC[C@H](CC)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)O[C@@H]1C.[I-] |
CHEMBL4287243 | CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O |
CHEMBL4287244 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc5c([nH]c6ccccc65)c(-c5ccc6c(c5)OCO6)n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4287245 | O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccncc1 |
CHEMBL4287246 | CC(=O)NC1=NN(C(C)=O)C(c2ccc3c(c2)OCO3)S1 |
CHEMBL4287327 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CC12CC2 |
CHEMBL4287328 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccccc2-c2ccccc2)CC12CC2 |
CHEMBL4287329 | C#CCCN1C(=O)c2ccccc2C1=O |
CHEMBL4287330 | CCCOc1ccc2c(c1)c(C(=O)c1ccc(OC)cc1)cn2CC1CCOCC1 |
CHEMBL4287331 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccc(C)cc3)nn2)cc1 |
CHEMBL4287405 | N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)ccc12 |
CHEMBL4287406 | CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C |
CHEMBL4287407 | COc1ccccc1-c1nc(C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc2c1[nH]c1ccccc12 |
CHEMBL4287408 | OC(CNCCCCc1ccccc1)c1ccccc1 |
CHEMBL4287409 | O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-] |
CHEMBL4287410 | COc1cc2c(cn1)Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@@]21COC(N)=N1 |
CHEMBL4287411 | COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Cl |
CHEMBL4287493 | CC(=O)n1nc(C)c(-c2ccc(Cl)cc2)c1N |
CHEMBL4287494 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2cccc(Br)c2)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4287495 | Fc1ccc2c(c1)C(Cl)=C(CN1CCCC1)CS2 |
CHEMBL4287496 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.[Na+] |
CHEMBL4287497 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2OC(C)=O |
CHEMBL4287498 | COc1cc(C2C(C#N)=C(N)Oc3cc4[nH]c(N)nc4cc32)cc(Br)c1OC |
CHEMBL4287499 | COc1ccc2cc(C(C)C(=O)NN3C(=O)C=CC3=O)ccc2c1 |
CHEMBL4287500 | CCNC(=O)O[C@H]1[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@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C |
CHEMBL4287578 | Cc1cc(=O)[nH]c(=O)n1C(=O)c1ccccc1 |
CHEMBL4287579 | Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(Cl)cc1 |
CHEMBL4287580 | O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 |
CHEMBL4287581 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1 |
CHEMBL4287582 | CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4287583 | Cc1cccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)c1 |
CHEMBL4287584 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CN(C)C)nn1)=C\CC[C@@]1(C)O[C@H]21 |
CHEMBL4287670 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccnc3)cc2)cc1 |
CHEMBL4287671 | O=C1c2ccccc2C(=O)c2[nH]c(-c3ccccn3)nc21 |
CHEMBL4287672 | O=S1(=O)CCCCN1CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21 |
CHEMBL4287673 | COC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1cc(OC)c(OC)c(OC)c1 |
CHEMBL4287674 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)c(F)c2)cc1 |
CHEMBL4287761 | CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12 |
CHEMBL4287762 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12 |
CHEMBL4287763 | Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1F |
CHEMBL4287764 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)[C@@H]1N=C(c2ccccc2O)CS1 |
CHEMBL4287765 | COc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1 |
CHEMBL4287766 | O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 |
CHEMBL4287767 | O=C1CC(c2ccc(F)cc2F)Nc2ccccc21 |
CHEMBL4287844 | COc1ccc(OC(=O)c2ccccc2OC(C)=O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1 |
CHEMBL4287845 | N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21 |
CHEMBL4287846 | CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 |
CHEMBL4287847 | CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cn1 |
CHEMBL4287927 | CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1cc2cc(OC)ccc2[nH]c1=O |
CHEMBL4287928 | COc1ccc(-c2cc3ccccc3c(-c3ccc(OC)cc3)n2)cc1 |
CHEMBL4287929 | O=c1cc(/C=C/c2ccc(O)cc2)occ1O |
CHEMBL4287930 | CN(CCN(C)Cc1cn(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1)Cc1cn(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1 |
CHEMBL4287931 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)nn2)cc1)c1ccccc1O |
CHEMBL4287932 | C[C@]12CC[C@H](O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)C[C@]12O |
CHEMBL4287933 | Cc1ccc(C(=O)C(Cl)Cl)cc1 |
CHEMBL4288008 | COc1ccc(C(=O)N2CC(=O)Nc3cc(C(=O)N4CCOCC4)ccc32)cc1OC |
CHEMBL4288009 | CCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4288010 | COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC)CC2CC2)c1 |
CHEMBL4288011 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2cccc(F)c2)C1=O |
CHEMBL4288095 | Cc1ncc(CN2C[C@@H](C)[C@](F)(c3nc4c(cnn4C4CCOCC4)c(=O)n3C)C2)cn1 |
CHEMBL4288096 | COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C |
CHEMBL4288097 | CNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1 |
CHEMBL4288098 | Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)cc2c1 |
CHEMBL4288099 | COCC(=O)N[C@H]1CCN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1 |
CHEMBL4288179 | CN(C)CCOc1cc(NC(=O)N2CCCc3cccnc32)ncc1C#N |
CHEMBL4288180 | N=C(N)NCCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCNC(=O)C(N)CCCCN=C(N)N)C(=O)O |
CHEMBL4288181 | Cc1nn(C(=O)c2ccc3ccccc3c2)c(C)c1Cl |
CHEMBL4288182 | CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)sc12 |
CHEMBL4288183 | Cc1cc(-c2ccc3nc(N4CCN(CCN(C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)cnc1O |
CHEMBL4288184 | COC(=O)Nc1nc2cc(C(=O)c3ccc(N(C)C4COC4)cc3)ccc2[nH]1 |
CHEMBL4288185 | CCN(CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1 |
CHEMBL4288267 | N#CC1=C(N)Oc2ccc(Br)cc2C1CC(=O)c1ccc(Br)cc1 |
CHEMBL4288268 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Br)cc3)CC2)c(O)c1-c1cccc(F)c1 |
CHEMBL4288269 | Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CCC2(C)C |
CHEMBL4288270 | CC(=O)Nc1ccc2[nH]cc(/C(C#N)=C/c3cccc4cnccc34)c2c1 |
CHEMBL4288271 | COc1ccc2[nH]c(=O)c(C=O)cc2c1 |
CHEMBL4288347 | CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl |
CHEMBL4288348 | Cc1cccc(C)c1-c1cccc(COc2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)c1 |
CHEMBL4288349 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1COC1 |
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