chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292686 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(OCc3ccc(F)cc3)c2)c1 |
CHEMBL4292761 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCCC3)cc2)[C@H]1NC(C)=O |
CHEMBL4292762 | COc1ccccc1-c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12 |
CHEMBL4292763 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2F)CC1 |
CHEMBL4292764 | CC(O)(CN1CCNS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4292841 | CCN(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCCCc1ccccc1 |
CHEMBL4292842 | CCOC(=O)C1=C(CSC2=NCCS2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4292843 | CC1=NN(C(=O)c2ccccc2O)C(O)(C(F)(F)F)C1 |
CHEMBL4292844 | O=C(COCc1ccccc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4292845 | Cc1ccc(/N=C2/NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)S2)cc1 |
CHEMBL4292846 | Cc1c(C(=O)/C=C/c2ccccc2)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4292920 | CCCCCCCC/C=C\CCCCCCCC1=C(C(=O)OC)C(c2cccc(O)c2)NC(=O)N1 |
CHEMBL4292921 | COc1ccc2c(c1O)COC[C@H]2c1cc(OC)c(OC)c(OC)c1 |
CHEMBL4292922 | COc1cc2c(cc1C(=O)NCc1ccc(OC(F)(F)F)cc1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C |
CHEMBL4292923 | CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1[C@H](O)C(C)=CC[C@H]1C(C)(C)O2 |
CHEMBL4292924 | Cc1nnc(Nc2nc(C)c(O)c(C)c2C)o1 |
CHEMBL4292925 | C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)C(=O)N[C@H]1Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB(O[C@@H]3C2)[C@H](C)NC1=O |
CHEMBL4292926 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccccc2)SC1=S |
CHEMBL4293011 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C#N)cc4)ccc32)cc1 |
CHEMBL4293012 | Cn1ccc2c1-c1[nH]c(=O)ncc1CC2 |
CHEMBL4293013 | COc1ccc(CN(CC(=O)N(CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C2CCCC2)C(N)=O)C2CCCC2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4293014 | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H]... |
CHEMBL4293015 | Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21 |
CHEMBL4293016 | CC(C)(C)c1ccc(-c2ccc(CNC(=N)N)cc2)cc1 |
CHEMBL4293017 | C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCN(CCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4293105 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCNCC5)sc34)cc2Cl)c1 |
CHEMBL4293106 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC(=O)[C@@H]4[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
CHEMBL4293107 | CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O |
CHEMBL4293108 | c1ccc(Nc2ncc3c(n2)CCc2cnc(Nc4ccccc4)nc2-3)cc1 |
CHEMBL4293194 | O=C(c1cccc2ccccc12)c1cn(CC2CCOCC2)c2ccc(O)cc12 |
CHEMBL4293195 | COc1cc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc(OC)c1 |
CHEMBL4293196 | Cc1cccc(C(=O)n2cc(CNc3ccccc3)c3cccnc32)c1 |
CHEMBL4293197 | FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3nc(C(F)(F)F)cs3)n2)C1 |
CHEMBL4293274 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(N)n2)n1)C1CC1 |
CHEMBL4293275 | CCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O |
CHEMBL4293276 | CCCCCCCCc1cn(CC=C(C)C)nn1 |
CHEMBL4293277 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4C)CC3)c2cc1OC |
CHEMBL4293278 | O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl |
CHEMBL4293279 | COc1cc(C(=O)c2c[nH]c3c(-c4ccco4)cccc23)cc(OC)c1OC |
CHEMBL4293280 | CN(C)c1ccc(NC(=O)N(Cc2cccc(CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)c2)C2CCCCCC2)cc1.Cl.Cl |
CHEMBL4293281 | Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCC(O)CC3)c(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4293360 | CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12 |
CHEMBL4293361 | O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CC1 |
CHEMBL4293362 | Cc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cn1 |
CHEMBL4293363 | COc1cccc(-n2nnc(-c3nc(-c4ccccn4)no3)c2N)c1 |
CHEMBL4293440 | COc1cc(C(=O)OC[C@H]2O[C@@H](OC/C(C#N)=C/CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O |
CHEMBL4293441 | CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 |
CHEMBL4293442 | COCCOCCOCC(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL4293443 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(-c3ccc4[nH]ccc4c3)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4293444 | C/C(=N\NC(=S)N1CCOCC1)c1ccccc1N |
CHEMBL4293445 | Cc1ccc(-c2c(S(=O)(=O)c3ccc(C)cc3)nnn2CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1 |
CHEMBL4293537 | COc1cc(C(=O)c2cnn(-c3ccc(C)cc3C)c2)cc(OC)c1OC |
CHEMBL4293538 | COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)CCN4)cc(OC)c1OC |
CHEMBL4293539 | CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12 |
CHEMBL4293540 | O=C(NCCCc1ccccc1)NCCc1ccc(C(=O)O)cc1 |
CHEMBL4293541 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(-c4cccc(-c5cn(CCOCCOCCOc6ccc7c(=O)cc(-c8ccccc8)oc7c6)nn5)c4)nn3)ccc12 |
CHEMBL4293542 | CCC(Nc1nc(NC(CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F |
CHEMBL4293617 | O=c1ccc2ccc(OCCCCCCCCBr)cc2o1 |
CHEMBL4293618 | C=C1C(=O)O[C@@H](C)[C@@H]1O |
CHEMBL4293619 | NC(=O)c1cnc2c(NC3CC3)cc(Nc3ccccc3)nn12 |
CHEMBL4293620 | O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)nc2ccccc12 |
CHEMBL4293621 | O=C(NCCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-] |
CHEMBL4293622 | CC1(C)OCC([C@]2(C)C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC2)O1 |
CHEMBL4293707 | O=C(/C=C\Nc1ccc(Br)cc1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 |
CHEMBL4293708 | Cc1ccc(-c2cc(N)cc3nc(-c4ccco4)oc23)cc1 |
CHEMBL4293709 | COc1cc(/C=C/C(=O)O)ccc1O.C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
CHEMBL4293710 | CCCC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2C(C)C)c1 |
CHEMBL4293711 | N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)cc1 |
CHEMBL4293712 | Ic1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 |
CHEMBL4293803 | CCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O |
CHEMBL4293804 | COCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 |
CHEMBL4293805 | Cc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 |
CHEMBL4293806 | CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C |
CHEMBL4293807 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(O)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 |
CHEMBL4293808 | C[S+]([O-])CCCCNC(=S)Sc1ccc(F)cc1 |
CHEMBL4293886 | COc1ccc(C(=O)NCCCCN2CCc3cc(OC)c(O)cc3C2)cc1 |
CHEMBL4293887 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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(=O)[C@H](C)[C@@H](OCCCNC(C)=O)[C@]1(C)O |
CHEMBL4293888 | CSc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c1 |
CHEMBL4293889 | O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc2c3c4c(sc3ncn12)CCCC4 |
CHEMBL4288930 | Cc1nc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(C)c(C)c1O |
CHEMBL4288931 | CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO |
CHEMBL4288932 | CNC(=S)N/N=C/c1ccccc1B1OC(C)(C)C(C)(C)O1 |
CHEMBL4288933 | O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 |
CHEMBL4288934 | O=C(O)c1ccnc(-n2nc(-c3ccc(Cl)cc3)cc2O)c1 |
CHEMBL4289011 | COc1ccc(Br)c(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)c1 |
CHEMBL4289012 | COC(=O)C1=C(N)Oc2ccc(Br)cc2C1CC(=O)c1ccc(Cl)cc1 |
CHEMBL4289013 | c1cc2c(cc1-c1cn3c(n1)CCC3)OCO2 |
CHEMBL4289014 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)CCC(=O)OCCOCCOC(=O)c6cc7ccc(N(CC)CC)cc7oc6=O)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4289015 | O=C(O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1O |
CHEMBL4289016 | COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCCO4)cc(Br)c1OC |
CHEMBL4289017 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 |
CHEMBL4289018 | CN(C)c1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)Nc2ccc(Cl)cc2)c2ccccc12 |
CHEMBL4289098 | CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1n[nH]c(=O)c2ccccc12 |
CHEMBL4289099 | Cc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1 |
CHEMBL4289100 | CCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C |
CHEMBL4289101 | COc1ccc(CCNC(=O)C(=O)Nc2ccc(C)c(OC)c2)cc1 |
CHEMBL4289102 | COc1ccc(-c2nc(/C=C/C(=O)c3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc1OC |
CHEMBL4289174 | O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCO)C(=O)N(CCCN1CCOCC1)C3=O |
CHEMBL4289175 | Cc1nn(-c2ccccc2)c(O)c1C(=S)Sc1cccnc1 |
CHEMBL4289176 | Cc1cccc(C)c1-c1ccnc2cc(C)c(-c3ccc(CN4CCOCC4)cc3)c(C)c12 |
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