chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286763 | Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1 |
CHEMBL4286764 | COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC |
CHEMBL4286765 | CC(C)C(=O)Oc1ccc(COP(=O)(CCCC(=O)N(C)O)OCc2ccc(OC(=O)C(C)C)cc2)cc1 |
CHEMBL4286766 | CO[C@H]1[C@H](O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O |
CHEMBL4286767 | CCC1(CC)CC(C)(C)Oc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21 |
CHEMBL4286841 | CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1 |
CHEMBL4286842 | COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c1C2 |
CHEMBL4286843 | O=C(OC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21)n1ccnc1 |
CHEMBL4286920 | C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4286921 | CC(CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)c1ccccc1 |
CHEMBL4286922 | Cc1cc(Cn2nnc3c(C(N)=O)ncn3c2=O)on1 |
CHEMBL4286923 | O=S1(=O)C(F)CCN1CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4287012 | O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)c1ccc(/C=C/C(=O)c2cccs2)cc1 |
CHEMBL4287013 | c1ccc(C2=NOC(c3ccc(C4CC(c5ccccc5)=NO4)cc3)C2)cc1 |
CHEMBL4287014 | [O-][S+](Cc1ccccc1F)c1ccc2cc(Br)ccc2c1 |
CHEMBL4287015 | Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1 |
CHEMBL4287093 | CN(C)S(=O)(=O)c1ccc(CCNC(=O)N2CCC(c3ccccc3)CC2)cc1 |
CHEMBL4287094 | FC(F)(F)c1cccc(-c2nc(NCC3CCC3)nc(NCC3CCC3)n2)n1 |
CHEMBL4287095 | NC(=O)c1ccc(-c2ccc(-n3ccnc3)cc2)cc1 |
CHEMBL4287096 | Cc1ccc2[nH]cc(C(c3c[nH]c4ccc(C)cc34)P(=O)(OCc3ccccc3)OCc3ccccc3)c2c1 |
CHEMBL4287097 | COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 |
CHEMBL4287098 | O=C(N/N=C/c1cccn1CCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1 |
CHEMBL4287183 | COc1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4287184 | COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccc(Cl)cc4)o3)cc2s1 |
CHEMBL4287185 | CC[N+](C)(CC)CCCCNP(=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl.[I-] |
CHEMBL4287186 | CCCN(C(=O)Nc1ccc(F)cc1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1 |
CHEMBL4287263 | COc1ccc(Oc2cc3c(cc2NC(=O)c2ccc(OC)cc2)n(C)c(=O)c(=O)n3C)cc1 |
CHEMBL4287264 | O=C(Nc1cc(Cl)c2c(c1)[nH]c1cnccc12)c1cccnc1 |
CHEMBL4287265 | CCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@@H](F)C5)c(C#N)c4)n3)cn2)CC1 |
CHEMBL4287266 | CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4287267 | Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NCc3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1 |
CHEMBL4287268 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C |
CHEMBL4287269 | COC(=O)C1=C[C@H](NC(=O)[C@]23CCC(C)(C)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](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 |
CHEMBL4287270 | CCCCCC(O)CCCCCC(=O)O |
CHEMBL4287346 | CN(C)CCNC1CCN(c2cccc(-c3cc4cc(F)ccc4[nH]3)c2)CC1 |
CHEMBL4287347 | Cc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)c1 |
CHEMBL4287348 | COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1cc(OC)c(OC)c(OC)c1 |
CHEMBL4287349 | FC(F)(F)c1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1 |
CHEMBL4287428 | O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)c1ccc(/C=C/C(=O)c2ccccc2F)cc1 |
CHEMBL4287429 | CNc1ncc(C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4287430 | Cc1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 |
CHEMBL4287431 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccc(N)cc1 |
CHEMBL4287514 | CCC/N=C1\S/C(=C\c2ccc(C(=O)NCCO)cc2)C(=O)N1c1ccccc1C |
CHEMBL4287515 | Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccc2)c(O)c1=O |
CHEMBL4287516 | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCO[C@@H]1O |
CHEMBL4287517 | CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)no2)cc1 |
CHEMBL4287600 | CCCCCCn1nnc2c1CCN(c1ccc(F)cc1)C2 |
CHEMBL4287601 | CCCCCc1cc(O)cc(NC(=O)C2CCCCC2)c1 |
CHEMBL4287602 | CN(C)CCOc1cccc2c1-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 |
CHEMBL4287603 | Fc1cc(F)cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)c1 |
CHEMBL4287604 | Clc1ccc2c(-n3cc(CN4CCN(c5c6c(nc7ccccc57)CCCC6)CC4)nn3)ccnc2c1 |
CHEMBL4287605 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3cccnc3)CC2)cc1 |
CHEMBL4287606 | CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1C[C@]2(O[C@@H]1OC)[C@H]1O[C@H]1[C@@](O)(CC(C)=O)[C@H]1O[C@H]12 |
CHEMBL4287695 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 |
CHEMBL4287696 | Cc1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)co1 |
CHEMBL4287697 | CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)N(C)O)CC[C@]21C |
CHEMBL4287698 | O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1 |
CHEMBL4287699 | NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 |
CHEMBL4287700 | CNc1nc(N[C@H](C)c2ccccc2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 |
CHEMBL4287782 | Fc1ccc2nc(NCc3nc4ccccc4[nH]3)sc2c1 |
CHEMBL4287783 | CCCCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O |
CHEMBL4287784 | COc1cc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)ccc1C#N |
CHEMBL4287785 | O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(Br)cc1 |
CHEMBL4287786 | O=C(N/N=C/CCC/C=N/NC(=O)c1cccs1)c1cccs1 |
CHEMBL4287787 | O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 |
CHEMBL4287865 | CN1CCN(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)CC1 |
CHEMBL4287866 | CCOP(=O)(Cc1ccc(/N=C/c2cc3cc(C)ccc3[nH]c2=O)cc1)OCC |
CHEMBL4287867 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCc3ccccc32)cc1 |
CHEMBL4287947 | Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCC2CCCCC2)c(O)c1=O |
CHEMBL4287948 | COC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4287949 | COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1 |
CHEMBL4287950 | COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OCC3=CN(c4cccc(Cl)c4Cl)NN3)cc2)n1 |
CHEMBL4287951 | O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3N3CCOCC3)CC2)nn1 |
CHEMBL4287952 | COc1ccc(C2C(c3ccc(F)cc3)=NN(c3ccccc3)C2C#N)cc1 |
CHEMBL4287953 | CCCCCCCCCC[n+]1cccc(OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)c1 |
CHEMBL4288027 | CCCCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 |
CHEMBL4288028 | COc1ccccc1C(=O)c1scnc1-c1cccc(C(F)(F)F)c1 |
CHEMBL4288029 | Nc1nc2cc(-n3cccn3)ccc2c2[nH]c(CN3C[C@H](c4ccccc4)CC3=O)nc12 |
CHEMBL4288030 | O=C(Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL4288031 | Clc1ccc2c(-n3cc(CN4CCN(c5c6c(nc7cc(Cl)ccc57)CCCC6)CC4)nn3)ccnc2c1 |
CHEMBL4288032 | Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288116 | Nc1c(Cl)cc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1Cl |
CHEMBL4288117 | FC(F)(F)Oc1ccc(Oc2ccc(N3CCC4(CC3)OCCc3sccc34)cc2)cc1 |
CHEMBL4288118 | C(=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-] |
CHEMBL4288119 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(Cc5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8cc(C)ccc8o7)cc6)nn5)Cc5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8cc(C)ccc8o7)cc6)nn5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4288120 | Fc1cccc(-c2ccc(F)cc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1 |
CHEMBL4288121 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1)c1ccccc1O |
CHEMBL4288122 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H]4O[C@]45C[C@@H](O)CC[C@]5(CO)[C@H]3CC[C@@]21C)C(C)C |
CHEMBL4288202 | O=C(N/N=C/c1cccn1CCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1 |
CHEMBL4288203 | O=C(NNC(=O)N1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 |
CHEMBL4288204 | c1ccc(CC2CCN(CCOc3ccc4ccccc4c3)CC2)cc1 |
CHEMBL4288205 | CCCCCCCCCC(C)C1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1 |
CHEMBL4288288 | Cn1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c21 |
CHEMBL4288289 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4288290 | Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 |
CHEMBL4288291 | COc1ccc(-c2ccc(F)cc2OCc2ccccn2)cc1 |
CHEMBL4288292 | FC(CCc1ccccc1)CNC1CCc2ccccc2CC1 |
CHEMBL4288293 | CC(C)c1ccc(CNC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1 |
CHEMBL4288294 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4288368 | CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)cc1 |
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