chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292828 | CCOc1ccc(N/N=C(\C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4292829 | C=CC(C)(C)c1c(O)cc(O)c2c1OC13CC4C(C=C1C2=O)C(CC=C(C)C)(OC4(C)C)C3=O |
CHEMBL4292830 | CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 |
CHEMBL4292831 | COc1ccc(Br)cc1C(=O)Nc1ccccc1 |
CHEMBL4292905 | Cl.N[C@@H](CS)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4292906 | CCOC(=O)c1c(-c2ccccc2C)[nH]c2c1cc(O)c1ccccc12 |
CHEMBL4292907 | Cc1ccccc1Cn1c(-c2ccncc2)nc2c1C(=O)c1ccccc1C2=O |
CHEMBL4292908 | COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4292909 | Cc1cc(CO)cc(Cc2cnc(C)nc2N)c1 |
CHEMBL4292993 | Cc1ccc(Cl)c(-c2ncnc3c2cnn3CCN2CCCCC2)c1 |
CHEMBL4292994 | Cc1ccc(C(O)(Cn2cncn2)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 |
CHEMBL4292995 | O=C(Nc1ccc(S)cc1)c1ccc2n[se]nc2c1 |
CHEMBL4292996 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5c(F)c(F)c(F)c(F)c5s3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O |
CHEMBL4292997 | CN(CC(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4292998 | Nc1ccccc1NC(=O)c1cccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c1 |
CHEMBL4292999 | CN(C)c1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1 |
CHEMBL4293000 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 |
CHEMBL4293090 | C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCCNC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2 |
CHEMBL4293091 | O=c1[nH]c(SCc2ccc(Br)cc2)nc2ccccc12 |
CHEMBL4293092 | Cc1cccc(C(=O)n2cc(-c3ccoc3)c3cccnc32)c1 |
CHEMBL4293093 | CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3cccs3)c2n1 |
CHEMBL4293094 | CCCSC(=S)c1c(-c2ccc(C)cc2)nn(-c2ccccc2)c1O |
CHEMBL4293178 | Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1 |
CHEMBL4293179 | CCN1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1 |
CHEMBL4293180 | COc1ccc(CCNC(=O)C(=O)Nc2ccccn2)cc1 |
CHEMBL4293181 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 |
CHEMBL4293257 | CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21 |
CHEMBL4293258 | CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccc(C)cc1 |
CHEMBL4293259 | Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(C(F)(F)F)cc5Cl)c4=O)cc3)ccnc21 |
CHEMBL4293260 | CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1nc(-c3ccccc3)cs1)C2 |
CHEMBL4293261 | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCN)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O=C(O)C(F)(F)F |
CHEMBL4293262 | CC(C)c1cc(NS(=O)(=O)c2ccn(C)n2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 |
CHEMBL4293263 | O=C1c2ccccc2C(=O)c2sc(-c3cscn3)nc21 |
CHEMBL4293347 | O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 |
CHEMBL4293348 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1 |
CHEMBL4293349 | Clc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1 |
CHEMBL4293350 | O=C(NCc1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccncc1 |
CHEMBL4293351 | O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Br)o1)c1ccc(F)cc1 |
CHEMBL4293423 | CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O |
CHEMBL4293424 | COC(=O)c1ccc(COc2cc(-c3coc4cc(OC)cc(OC)c4c3=O)ccc2OC)cc1 |
CHEMBL4293425 | CCCCCCCCCOC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCCCC |
CHEMBL4293426 | CCOC(=O)C(C(=O)OCC)=C1C(=O)Nc2ccccc21 |
CHEMBL4293427 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4-c4sc(C(=O)Nc5c(F)cccc5F)cc4C[C@H]3C)cc2)c1 |
CHEMBL4293428 | N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 |
CHEMBL4293429 | CC(=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4293430 | Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCN(C)C)c3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4293521 | CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3cccc(F)c3)c3ccccc3c2=O)cc1 |
CHEMBL4293522 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CN6CCOCC6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4293523 | CC1(C)CC=C(c2nc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 |
CHEMBL4293524 | NS(=O)(=O)c1ccc(-c2ncc(C[Te]c3ccccc3)[se]2)cc1 |
CHEMBL4293525 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)c(Cl)c5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1 |
CHEMBL4293526 | COc1ccc(CCCNC(=O)NCc2ccccc2)cc1 |
CHEMBL4293527 | CCCCCCCCCCCCCCCCC1(C)CCc2cc(O)cc(C)c2O1 |
CHEMBL4293601 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 |
CHEMBL4293602 | O=c1c2ccccc2ccn1C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4293603 | CCCCN1CCC(CNC(=O)c2cc(Cl)c3ccccc3n2)CC1 |
CHEMBL4293604 | O=C1Nc2ccccc2/C1=N/Nc1ccccc1C(F)(F)F |
CHEMBL4293690 | COc1ccc(OC)c(Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 |
CHEMBL4293691 | c1ccc(CCCCN2CC2c2ccccc2)cc1 |
CHEMBL4293692 | COc1cc(Sc2c[nH]c3cc(-c4cccs4)ccc23)cc(OC)c1OC |
CHEMBL4293693 | CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2O)-c2ccc(cc2O)CCc2ccc(O)c(c2)Oc2ccc(cc2)CC3)CC1 |
CHEMBL4293694 | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2cc[nH]c12 |
CHEMBL4293695 | O=C(c1ccc(Cl)cc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)CC1c1ccc(Cl)cc1 |
CHEMBL4293696 | O=c1cc(O)cc(/C=C/C2CCCCC2)[nH]1 |
CHEMBL4293784 | O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N1CCCCC1 |
CHEMBL4293785 | CCCCCCn1nnc2c1CCN(c1ccccc1)C2 |
CHEMBL4293786 | CCOc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4293787 | COc1cc(CN(CCCO)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O |
CHEMBL4293788 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(S(=O)(=O)c7ccccc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL4293789 | O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O |
CHEMBL4293873 | CCCC12CC3CC(N)(C1)CC(O[N+](=O)[O-])(C3)C2 |
CHEMBL4293874 | O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O |
CHEMBL4293875 | Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1cncnc1 |
CHEMBL4293876 | O=C(CCN1CCc2ccccc2C1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1 |
CHEMBL4288912 | CCOC(=O)Nc1oc2c(C#N)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1 |
CHEMBL4288913 | N=C(CCl)NCCCc1nn(CC2CCCC2)c2cccc(Cl)c12 |
CHEMBL4288914 | COc1cc(C(=O)c2ccc3[nH]cc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3c2)cc(OC)c1OC |
CHEMBL4288915 | Oc1ccc(-c2c[se]cc2-c2ccc(O)cc2)cc1 |
CHEMBL4288916 | O=C1C[C@H](Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CN1c1ccccn1 |
CHEMBL4288917 | CS(=O)(=O)CCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O |
CHEMBL4288996 | O=C(c1ccc(OCCBr)c([N+](=O)[O-])c1)C(Cl)Cl |
CHEMBL4288997 | C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1 |
CHEMBL4288998 | CCCCNc1nc(N)nc2c1CN(C(=O)c1cnc(C)cn1)CC2 |
CHEMBL4288999 | CNS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 |
CHEMBL4289082 | COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)cc3)sc2c1 |
CHEMBL4289083 | COc1ccc(-c2c(C#N)c(N)n(/N=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc43)c(=O)c2C#N)cc1 |
CHEMBL4289084 | O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1N1C(=O)c2ccccc2C1=O |
CHEMBL4289085 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1nccs1)C1=CCOC1=O |
CHEMBL4289086 | O=C(COc1ccc(I)cc1)NCCCN1CCCCC1 |
CHEMBL4289087 | CCOP(=O)(OCC)C(Nc1ccccc1)c1cc2ccccc2[nH]c1=O |
CHEMBL4289161 | N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCC(F)(F)C3CC3)c3ccccc3)CC2)c1 |
CHEMBL4289162 | CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)ccc1O |
CHEMBL4289163 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C(C)(C)C)cc2)[C@H]1NC(C)=O |
CHEMBL4289164 | CN(C)c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1 |
CHEMBL4289245 | COc1ccc(-c2cc(Cl)nc(N)n2)cc1 |
CHEMBL4289246 | CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCC(F)(F)F)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C |
CHEMBL4289247 | O=C(NN1C(=O)CSC1c1ccc(Cl)cc1)c1nsc2ccccc12 |
CHEMBL4289248 | COc1ccc([C@H]2[C@@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4289249 | CCCNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4289250 | O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)c2ccccc2[nH]c1=O |
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