chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13101 | CN1CCc2cccc(-c3ccccc3)c2C1 |
CHEMBL13102 | CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12835 | C/N=C(\NC#N)NCCSCc1cc2ccccc2[nH]1 |
CHEMBL12766 | CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 |
CHEMBL12767 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 |
CHEMBL12768 | CCOC(=O)c1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1 |
CHEMBL12769 | O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1 |
CHEMBL12770 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]12CO2 |
CHEMBL13056 | CC(=O)NC(Cc1ccccc1)C(=N)S |
CHEMBL12789 | O=C(O)CCCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 |
CHEMBL12790 | CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |
CHEMBL12792 | O=NN(CCF)C(=O)NC1CC2CCC1C2 |
CHEMBL12793 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL1163458 | CN(C)c1ccc(C2CC(c3ccc(N4C(=O)c5ccccc5NC45CCCCC5)cc3)=NN2c2ccccc2)cc1 |
CHEMBL12794 | c1coc(CN2CCc3c([nH]c4ccccc34)C2)c1 |
CHEMBL13077 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(Cl)c(Cl)c1)C(C)C |
CHEMBL13078 | O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12 |
CHEMBL4543220 | CCC[C@H]1OC(=O)[C@@H]1CCCc1ccccc1 |
CHEMBL12812 | CCCCCCCCCCCCCC[C@]1(C(=O)OC)CO1 |
CHEMBL12814 | O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)C(=O)C(C(=O)O)CN3c1ccc(F)cc1 |
CHEMBL12815 | CCCC(=O)N[C@H]1Cc2cccc3ccc(OC)c(c23)C1 |
CHEMBL12836 | CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-] |
CHEMBL12837 | O=NN(CCF)C(=O)NC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12838 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1c(Cl)cccc1Cl |
CHEMBL12839 | CCC(C)c1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 |
CHEMBL12925 | COC(=O)c1nc2n(c1C(=O)O)-c1ccccc1OC2 |
CHEMBL12853 | CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](CO)CCC[C@]21C |
CHEMBL12854 | CC(C)N(CCC(CCN(C)C1CCCCC1)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL12855 | CC(C)N(CCC(CCCN(C)C)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL12856 | Nc1cc(-c2ccncc2)c[nH]c1=O |
CHEMBL12858 | CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL12795 | COc1ccc2cccc3c2c1CC(NC(C)=O)C3 |
CHEMBL12876 | Oc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12877 | O=C(O)COc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)cc1 |
CHEMBL12878 | O=C(O)CC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL12879 | COc1ccc(C(CCN(C(C)C)C(C)C)(CCN(C(C)C)C(C)C)C(N)=O)cc1 |
CHEMBL12816 | O=C(O)c1ccc2c(c1)Nc1ccccc1O2 |
CHEMBL12817 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)cc21 |
CHEMBL12903 | COC(=O)CCc1ccccc1OCC(O)CNCCNC(=O)C(C)C |
CHEMBL12904 | C=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 |
CHEMBL1163459 | O=C(O)CC1CCN1 |
CHEMBL97 | C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12 |
CHEMBL12906 | Cc1cccc(C)c1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C |
CHEMBL1163475 | CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O |
CHEMBL13182 | CCc1nc(C(=O)O)c2c(O)nc3ccccc3n12 |
CHEMBL13275 | c1ccc2c(CN3CCc4c([nH]c5ccccc45)C3)ccnc2c1 |
CHEMBL13276 | CCCCCCCCCCCc1cc(O)cc(O)n1 |
CHEMBL13277 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 |
CHEMBL13203 | COc1ccc(C(=O)c2c(C)n(CCN)c3ccccc23)cc1 |
CHEMBL13204 | COc1ccc2c(c1)CC1(CCCCC1)[N+]([O-])=C2 |
CHEMBL13205 | CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 |
CHEMBL13206 | CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1 |
CHEMBL13230 | CCS(=O)(=O)CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13231 | N#Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O |
CHEMBL13232 | CCn1c(=O)c2cc(C(=O)Nc3nn[nH]n3)cn2c2ccccc21 |
CHEMBL13234 | COC(=O)CC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CCCCCC1 |
CHEMBL3309421 | COC(=O)[C@H](C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O |
CHEMBL13154 | O=C(Sc1ccccc1)c1cc2cc(CCl)ccc2oc1=O |
CHEMBL13155 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N1CCOCC1 |
CHEMBL13156 | Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)C2SC1 |
CHEMBL13157 | COc1ccc(C(=O)c2c(C)n(CCN3CCCC(O)C3)c3ccccc23)cc1 |
CHEMBL13158 | O=C(OCC(O)CO)c1cn2c(ccc3ccccc32)n1 |
CHEMBL13252 | Cc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13253 | COc1cccc(OC)c1OC(=O)C(CCSC)N1CCCCC1 |
CHEMBL13278 | O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1 |
CHEMBL13279 | CS(=O)(=O)/C=C/C(Cc1ccccc1)NC(=O)CN |
CHEMBL13359 | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](Br)C(=O)[C@@]2(C)C[C@H]1OC(C)=O |
CHEMBL13360 | O=C(c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1)N1CCCC1 |
CHEMBL13207 | CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C |
CHEMBL13293 | O=C(O)c1cc2c(ccc3ccccc32)s1 |
CHEMBL13294 | O=Cc1cn2c(cnc3ccccc32)n1 |
CHEMBL13296 | Cc1c(O)n(Cc2cccc(F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13297 | COC(=O)c1nc2n(c1CO)-c1ccccc1OC2 |
CHEMBL13316 | CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13317 | O=C(NCc1cccc2ccccc12)Nc1cccc(NC(=O)NCc2cccc3ccccc23)c1 |
CHEMBL13318 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCC(=O)O)CCCc1ccccc1 |
CHEMBL13319 | Cc1c(C(=O)c2ccccc2F)c2ccccc2n1C(C)C(=O)O |
CHEMBL13320 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(C4C=CCCC4)c(=O)n23)n(C)c1=O |
CHEMBL13254 | CC[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC |
CHEMBL13255 | O=C(O)Cc1cn2c(n1)COc1ccccc1-2 |
CHEMBL13256 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O |
CHEMBL13257 | c1cnoc1 |
CHEMBL13258 | CCc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1CC |
CHEMBL13336 | O/N=C\c1cn2c(n1)COc1ccccc1-2 |
CHEMBL13337 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(N)c(=O)n23)n(C)c1=O |
CHEMBL13338 | O=Cc1cn2c(ccc3ccccc32)n1 |
CHEMBL13361 | CC(C)n1c(=S)nc(-c2ccc(F)cc2)c2cc3c(cc21)OCO3 |
CHEMBL13362 | OCc1cn2c(cc(Cl)c3ccc(Cl)cc32)n1 |
CHEMBL13363 | CC(C)Oc1cc2nc(C(=O)O)cn2c2cc(Cl)ccc12 |
CHEMBL13453 | CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13454 | CCCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13298 | COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O |
CHEMBL13384 | COC(=O)c1ccccc1OCC(O)CNCCNC(=O)C(C)C |
CHEMBL13385 | COc1ccc(CC(=O)c2ccc(OC)cc2)cc1 |
CHEMBL13387 | CCCCn1c(=O)c2nc(C(=O)O)cn2c2ccccc21 |
CHEMBL13388 | CC(C)N1C(=O)NC(c2ccc(C(=O)O)cc2)c2cc3c(cc21)OCO3 |
CHEMBL3309392 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccccc3Sc3ccccc3C#N)c2)n1 |
CHEMBL13411 | O=C(Nc1cccc2ccccc12)NC1CCCC(NC(=O)Nc2cccc3ccccc23)C1 |
CHEMBL13412 | CC(C)n1c(=O)nc(-c2ccccc2)c2cc3c(cc21)OCO3 |
CHEMBL13413 | O=C(Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1)c1cc(Cl)cc(Cl)c1 |
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