chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12654 | C[C@H]1CCCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1 |
CHEMBL12689 | O=NN(CCCl)C(=O)NC1CSCSC1 |
CHEMBL12691 | C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(C(C)C)c1 |
CHEMBL12692 | CCc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1CC |
CHEMBL12406 | C/C=C(\NC(=O)CCCCC#N)C(=O)O |
CHEMBL12407 | CC(C)(C)c1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL12408 | CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(O)c2)oc1=O |
CHEMBL12611 | C/N=C(\S)NCCSCc1cc2ccccc2[nH]1 |
CHEMBL13159 | CCC(C)(C)CCn1cnc2c(O)ncnc21 |
CHEMBL12704 | CN(C)CCc1cnc[nH]1 |
CHEMBL12705 | CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1 |
CHEMBL12706 | O=C(O)Cc1cccc2nc(O)c(O)nc12 |
CHEMBL12707 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2Cl)oc1=O |
CHEMBL12708 | CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-] |
CHEMBL12633 | C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1 |
CHEMBL12635 | CC(=O)N1Cc2ccccc2C(=O)c2ccc(CC(=O)O)cc21 |
CHEMBL12636 | COc1ccc2c(C)cc(=O)oc2c1 |
CHEMBL12637 | CC(=O)OC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12726 | FC(F)(F)c1cccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)c1 |
CHEMBL12907 | CC(C)N(CCC(CCN(C)C)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL12994 | C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1 |
CHEMBL12995 | Oc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL12996 | CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL1163465 | Br.CCCCn1c2ccccc2c2cc(CO)nc(C)c21 |
CHEMBL12926 | CCc1c2c(nc3cnccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL12927 | Cn1cc(C(=O)C2(c3ccccc3)CC2)cc1/C=C/C(=O)NO |
CHEMBL12931 | O=C(O)CC(=O)N1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL12932 | [O-][N+]1=Cc2ccccc2CC12CCCCC2 |
CHEMBL1163460 | CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL12946 | Nc1nc(N)c2nc(CN3CCOc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1 |
CHEMBL12947 | O=C(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(Cl)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3C=CC2N3)cc1 |
CHEMBL12948 | CC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12949 | COc1ccc(CC[C@H](C)NC[C@@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12950 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O |
CHEMBL518 | O=C(O)Cc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL12880 | CC(C)N(CCC(CCN1CCCCCC1)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL12969 | CCCCCCC(CCCC)c1cc(O)cc(=O)o1 |
CHEMBL12970 | CCc1cccc(/N=N/c2ccc(C(=O)O)cc2)c1 |
CHEMBL12971 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4CC3C[C@@H]12 |
CHEMBL12997 | C/N=C/C1=C(O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12 |
CHEMBL13079 | O=S(=O)(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL13080 | COC(=O)CC(C(=O)Oc1c(OC)cccc1OC)N1CCCCC1 |
CHEMBL13081 | CCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1 |
CHEMBL13014 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C |
CHEMBL13015 | O=C(N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)C(=O)O)OCc1ccccc1 |
CHEMBL13016 | CC1(C)CCC(NC(=O)N(CCF)N=O)CC1 |
CHEMBL13017 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Cc4ccccc4)c3)cc21 |
CHEMBL13039 | O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1 |
CHEMBL13041 | O=C(O)c1cn2c(cc(-c3ccccc3)c3cc(Cl)ccc32)n1 |
CHEMBL13042 | CCCCc1cc(O)cc(=O)o1 |
CHEMBL13043 | CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)cc1 |
CHEMBL13044 | CCCCCCCCCCCCCC(=O)O[C@H]1CC(=O)O[C@@H]1CO |
CHEMBL13045 | COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC |
CHEMBL12772 | C=CCc1ccccc1OCC(O)CNC(C)COCC(C)OCC(C)OCC(C)NCC(O)COc1ccccc1CC=C |
CHEMBL12773 | CCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-] |
CHEMBL12972 | O=C(O)c1nc2ccc3ccccc3n2c1Br |
CHEMBL4543298 | CCOc1ccccc1C(=O)Nn1cnnc1 |
CHEMBL4543299 | CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](C)O)[C@H]3C2)C1 |
CHEMBL12973 | OCc1cn2c(ccc3ccccc32)n1 |
CHEMBL13057 | O=C(O)CCN1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL13058 | CC(=O)NC(/C=C/S(C)(=O)=O)Cc1ccccc1 |
CHEMBL13059 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1cccc(C(F)(F)F)c1 |
CHEMBL13082 | CCCCn1c(=O)c2cc(C(=O)O)cn2c2ccc(Cl)cc21 |
CHEMBL13083 | CCCCc1c(O)n(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL12818 | CC(C)c1cccc(C(C)C)c1N1CN(C(c2ccccc2)c2ccccc2)CC1=O |
CHEMBL540 | c1c[nH]cn1 |
CHEMBL12819 | CC(C)C1CCC(NC(=O)N(CCF)N=O)CC1 |
CHEMBL12820 | Oc1nc2cc(-n3cccc3)c(C(F)(F)F)cc2nc1O |
CHEMBL13103 | C[S+]([O-])c1ccc2ccc3nc(C(=O)O)cn3c2c1 |
CHEMBL13105 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)C3C[C@@H]12 |
CHEMBL13107 | CCCc1c(O)n(C(C)c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13110 | CCOC(=O)c1ccccc1OCC(O)CNC(C)(C)CNC(N)=O |
CHEMBL12840 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1cccc(F)c1)C(C)C |
CHEMBL12774 | CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccc(Cl)cc1)C(C)C |
CHEMBL12775 | CC1CCCCN1CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccc1F |
CHEMBL12776 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21 |
CHEMBL12777 | CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)CC1 |
CHEMBL13060 | CCCCC1C(=O)N(Cc2ccccc2)c2nc3nccnc3n2C1=O |
CHEMBL12796 | CN(C(=O)N(CC/C=N/C(=O)N(CCCl)N=O)N=O)C1CCCCC1 |
CHEMBL12797 | COc1ccccc1-c1cc(O)c(Sc2ccccc2C(C)C)c(=O)o1 |
CHEMBL12798 | COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21 |
CHEMBL12799 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO |
CHEMBL12822 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(O)cc1 |
CHEMBL12823 | CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Br)C(C)C |
CHEMBL12908 | COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 |
CHEMBL12909 | CCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 |
CHEMBL12841 | O=Cc1ccn(-c2cc3nc(O)c(O)nc3cc2C(F)(F)F)c1 |
CHEMBL12842 | CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
CHEMBL12843 | OCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 |
CHEMBL516 | CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 |
CHEMBL12933 | O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1 |
CHEMBL12859 | Cc1c(C(=O)c2ccc(O)cc2)c2ccccc2n1CCN1CCOCC1 |
CHEMBL12860 | CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL12861 | COc1cc(C)cc(OC)c1OC(=O)C(CCS(C)(=O)=O)N1C=CCCC1 |
CHEMBL12862 | CCCC/N=C(/C)Nc1nnc(-c2ccccc2-c2ccccc2)s1 |
CHEMBL12863 | CS(=O)(=O)Oc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL12881 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccc(NC(C)=O)cc1 |
CHEMBL12882 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[Cl-] |
CHEMBL12883 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)c(C(F)(F)F)c1 |
CHEMBL12884 | CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(N(C)C)c2)oc1=O |
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