chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293369 | Cc1[nH]nc(N)c1-c1cccc(C(F)(F)F)c1 |
CHEMBL4293446 | COc1cccc2cc(C(=O)n3nc(-c4ccccc4)cc3C)oc12 |
CHEMBL4293447 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCC(N)CC2)cn1 |
CHEMBL4293448 | O=C(NO)c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 |
CHEMBL4293449 | CCCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 |
CHEMBL4293450 | CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2)c1 |
CHEMBL4293543 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccc(F)cc21 |
CHEMBL4293544 | COC(=O)[C@@]1(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@H](C(=O)C(C)C)C1=O |
CHEMBL4293545 | N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1 |
CHEMBL4293546 | c1ccc([C@@H]2C[C@H](c3c[nH]c4ccccc34)N(c3ccccc3)O2)cc1 |
CHEMBL4293623 | COc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1C(C)C2 |
CHEMBL4293624 | CCC1Cc2cc(C#N)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4293625 | COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1 |
CHEMBL4293626 | C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3 |
CHEMBL4293627 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)c(O)c1 |
CHEMBL4293628 | COC(=O)/C=C/c1cccc(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CC[Se]C)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)c1.Cl |
CHEMBL4293713 | COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc3cc[nH]c3c2)cc1 |
CHEMBL4293714 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C13CC4CC(CC(C4)C1)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](C13CC4CC(CC(C4)C1)C3)NC(=O)[C@H](CCCN)NC2=O |
CHEMBL4293715 | Cc1nc2ccccc2c(=O)n1-c1cccc(-n2cc(-c3ccccc3)nn2)c1 |
CHEMBL4293716 | Nc1oc2c(-c3ccccc3Cl)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4293809 | COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)c(=O)n2C |
CHEMBL4293810 | OCC1CCCC(c2ccc(O)cc2)CC1 |
CHEMBL4293811 | CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc2c1cc(O)c1ccccc12 |
CHEMBL4293812 | C=C(C)c1ccc2c(c1)CC[C@H]1[C@](CC(=O)OC)(C(=O)O)CCC[C@]21C |
CHEMBL4293890 | CN(C)Cc1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)cc1 |
CHEMBL4293891 | CCOC(=O)C1=C(N/N=C(\C(C)=O)C(=O)c2ccccc2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4293892 | CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 |
CHEMBL4293893 | OCc1ccc(C2=NCCc3cc(O)c(O)cc32)o1 |
CHEMBL4293894 | NCCOCCOCCNc1nc(NCc2cccc(F)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 |
CHEMBL4293895 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(F)cc2)c1 |
CHEMBL4293896 | COc1ccncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
CHEMBL4293897 | COc1cc(O)cc(OC)c1C(=O)/C=C/c1ccccc1 |
CHEMBL4288935 | COCCS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21 |
CHEMBL4288936 | CCCCCCCCCC(O)CC(=O)O |
CHEMBL4288937 | COc1ccccc1C(=O)c1sccc1-c1cccc(C(F)(F)F)c1 |
CHEMBL4288938 | Nc1cncc(-c2cc(-c3ccncc3)cs2)c1 |
CHEMBL4288939 | CC(C)c1cccc2oc3nc(N)c(C(=O)O)cc3c(=O)c12 |
CHEMBL4288940 | FC1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)cc2)CC1 |
CHEMBL4289019 | CC(C)(C)OC(=O)NCC(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4289020 | Fc1cccc(CNc2nc(Oc3c(F)c(F)c(F)c(F)c3F)nc(N3CCC(N4CCCCC4)CC3)n2)c1 |
CHEMBL4289021 | 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... |
CHEMBL4289022 | Fc1ccc(C(Cn2cncn2)OCc2ccccc2Cl)c(F)c1 |
CHEMBL4289023 | CC1(C)CC(C)(C)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1 |
CHEMBL4289103 | Cc1cccc2c(/C=N/NC(=O)CC#N)c[nH]c12 |
CHEMBL4289104 | CN(C)CCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 |
CHEMBL4289105 | COc1ccc2c(ccn2Cc2ccc(OCc3ccccc3)cc2)c1 |
CHEMBL4289106 | O=C(O)/C=C/c1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc(=O)c2c1 |
CHEMBL4289178 | NC(=O)c1ncn2c(=O)n(CCc3ccccc3)nnc12 |
CHEMBL4289179 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 |
CHEMBL4289180 | Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccc(F)cc32)cc1 |
CHEMBL4289181 | C/C(COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C)=N/O |
CHEMBL4289182 | CC(C)(C)c1ccc(CN2CCC3(CC2)OCCc2sccc23)cc1 |
CHEMBL4289267 | Nc1oc2cnccc2c1Nc1ccccc1N1CCCCC1 |
CHEMBL4289268 | CC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 |
CHEMBL4289269 | C#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4289270 | CNc1nc(Nc2ccc(-c3cnc(C)o3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1 |
CHEMBL4228845 | CN(Cc1ccc(F)cc1)Cc1nnc(-c2ccccc2)o1 |
CHEMBL4228846 | O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1 |
CHEMBL4228847 | COc1ccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C(=O)O)cc1 |
CHEMBL4228848 | C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1 |
CHEMBL4228849 | Cc1occc1-c1nnc2sc(Cc3ccccc3)nn12 |
CHEMBL4228850 | Cc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
CHEMBL4228932 | CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC#N)c2)cc1 |
CHEMBL4228933 | c1ccc2c(c1)CN(c1nc3ccccc3s1)/C2=N/c1nc2ccccc2s1 |
CHEMBL4228934 | COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2c(c1)OCO2)CC(=O)N3 |
CHEMBL4228935 | O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(F)cc1 |
CHEMBL4229021 | Cc1ccccc1-n1c(Cn2cc(-c3ccccc3F)nn2)nc2cccc(C)c2c1=O |
CHEMBL4229022 | O=C(c1cnc(NC(=O)C2CCCCC2)s1)c1cccc2ccccc12 |
CHEMBL4229023 | COc1ccc(C2CC(=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC |
CHEMBL4229024 | Cc1ccc(C#N)c(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCCCC5)c4c3C)CC2)c1 |
CHEMBL4229025 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O |
CHEMBL4229116 | CC(C)(CO)C(=O)NCc1ccc(Cl)c(C(=O)NC(=N)N)c1 |
CHEMBL4229117 | Cc1ccc(C)c(S(=O)(=O)NCCO/N=C2\C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)c3cc(Br)c(C(C)C)cc32)c1 |
CHEMBL4229118 | CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1 |
CHEMBL4229119 | Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)cc(-c3ncccc3F)c2)nc1 |
CHEMBL4229120 | CCCSSC(=S)N(CC)CC |
CHEMBL4229121 | C[C@@H](OC(=O)COCc1ccccc1)[C@H](NC(=O)c1ccccn1)C(=O)NCCCC(=O)OCc1ccccc1 |
CHEMBL4229199 | COC(=O)/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C |
CHEMBL4229200 | CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O |
CHEMBL4229201 | Nc1nc(N)c2nc(/C=C/C(=O)c3ccccc3)ccc2n1 |
CHEMBL4229202 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCOCCCCOCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1 |
CHEMBL4229203 | Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1 |
CHEMBL4229204 | CCCCc1ccc(NC(=O)c2ccccc2NCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1 |
CHEMBL4229205 | O=C1C(CCCCN[C@@H]2C[C@H]2c2ccc(-c3ccccc3)cc2)C(=O)N(c2ccccc2)CCN1Cc1ccccc1 |
CHEMBL4289293 | COC1CN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 |
CHEMBL4289294 | Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 |
CHEMBL4289295 | CC[C@H](C)[C@@H](C(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1)n1[se]c2cc(OC)ccc2c1=O |
CHEMBL4289296 | CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)ccc12 |
CHEMBL4289297 | O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/NS(=O)(=O)c1ccccc1 |
CHEMBL4289298 | Cc1oc2ncnc(Nc3ccccc3)c2c1C(=O)NCCO |
CHEMBL4289381 | Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21 |
CHEMBL4289382 | CCCCNc1nc(N)nc2c1CN(C(=O)c1csc(N)n1)CC2 |
CHEMBL4289383 | CNC(=O)[C@H](CSC)NC(=O)C1CCCCC1 |
CHEMBL4289384 | CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(C)cc2)c2ccccc21 |
CHEMBL4289385 | CCN(CC)CC1=C(Cl)c2cc(C)ccc2SC1 |
CHEMBL4289458 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O)C(=O)O |
CHEMBL4289459 | COc1ccc(CCNC(=O)C(=O)Nc2cccc(C#N)c2)cc1 |
CHEMBL4289460 | Fc1cccc(-n2cc(-c3nc(-c4cccs4)no3)nn2)c1 |
CHEMBL4289461 | CCCCCCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccc(C(C)(C)C)cc1.[Br-] |
CHEMBL4289462 | O=C1c2cccnc2C(=O)c2sc(-c3ccncc3)nc21 |
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