ID
stringlengths 7
13
| SMILES
stringlengths 1
2.07k
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|---|---|
CHEMBL1831164 | Fc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1 |
CHEMBL5093528 | CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1 |
CHEMBL3935972 | CCOC(=O)C1CC1CN(C)CCCn1c(-c2ccccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C |
CHEMBL3668158 | COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)CCO6)nn34)ccnc2c1 |
CHEMBL244193 | O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc([N+](=O)[O-])cc2)CC1 |
CHEMBL4750844 | Oc1ccc(CC2CCCc3cc(O)ccc32)cc1 |
CHEMBL1767211 | CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccc2)cc1 |
CHEMBL3453185 | CN(CCCOc1ccccc1)Cc1nccn1C |
CHEMBL4633536 | CC(C)[C@H]1CC(=O)[C@]23[C@@H]4C=C(CO)C[C@@H](O)[C@@H]4[C@@]2(C)CC[C@]13C |
CHEMBL4635286 | CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1 |
CHEMBL3439806 | COc1ccccc1C(=O)Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2 |
CHEMBL601358 | Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(CCc4ccccc4)c3nc12 |
CHEMBL4544919 | CC(=O)Nc1cccc(Oc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])c1 |
CHEMBL4642686 | Nc1nc(-c2ccc(OCC(O)CO)cc2)cn2c(=O)n(-c3ccccc3)nc12 |
CHEMBL590843 | Cc1cccc(C(=O)c2[nH]c(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)c1C |
CHEMBL3436897 | COCC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CC(C)C)cc1 |
CHEMBL1386803 | CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21 |
CHEMBL3948538 | CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O |
CHEMBL104407 | COc1ccc(OCCCCCC/N=C(\NC#N)Nc2ccncc2)cc1 |
CHEMBL3302371 | CC(C)(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1OCC(O)CNCCO |
CHEMBL1886993 | CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(OC)cc1)O2 |
CHEMBL1447772 | CC(C)(C)c1ccc(Oc2cccc(C3CC(=O)C(C4NCCc5ccccc54)C(=O)C3n3cncn3)c2)cc1 |
CHEMBL554042 | Cl.NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1 |
CHEMBL564611 | O=C1/C(=N\O)c2ccccc2N1Cc1cccc(F)c1 |
CHEMBL4226631 | COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1 |
CHEMBL1377716 | Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1 |
CHEMBL2107202 | CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21 |
CHEMBL3673355 | CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(F)c1 |
CHEMBL597633 | CCCCCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O |
CHEMBL1916918 | COc1ccc(SCCc2ccc(C)nc2)cc1 |
CHEMBL4583255 | C=C1C(=O)OCC1C(O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12 |
CHEMBL4452858 | CC(C)n1nnc2ccc(-c3nc(Nc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ncc3F)cc21 |
CHEMBL3642915 | CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCCN(C)C |
CHEMBL1394095 | COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)cc1 |
CHEMBL1618357 | COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C |
CHEMBL1190394 | CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CC(CCC(=O)O)c1ccccc12 |
CHEMBL3462396 | OCC(O)CSCc1nnc(-c2ccc(Cl)cc2)o1 |
CHEMBL2093514 | Cc1ccc(S(=O)(=O)N2CCCCC2CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1 |
CHEMBL533674 | COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 |
CHEMBL1725890 | Cc1ccc2oc(=O)c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2c1 |
CHEMBL1899429 | CC1=C(C(=O)N2CCOCC2)CC(CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 |
CHEMBL5192551 | O=C1N/C(=N\c2nnc(-c3ccccc3Cl)s2)S/C1=C\c1cccc(F)c1 |
CHEMBL1376752 | COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 |
CHEMBL323009 | NC(=O)CC(c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O |
CHEMBL4069395 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1 |
CHEMBL30014 | CCc1cccc(CC)c1O |
CHEMBL4794372 | Cc1cn([C@H]2C[C@H](NC(=O)CCCc3ccccc3)[C@@H](CNC(=O)CCCc3ccccc3)O2)c(=O)nc1N(CCCN)CCCN |
CHEMBL4081841 | O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 |
CHEMBL1688321 | CN1C(=O)[C@H]2C[C@@]3(CN2C(=O)c2cc(Cl)ccc21)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]3OCc1ccccc1 |
CHEMBL3674804 | COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccccc2)s1 |
CHEMBL587895 | CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)/C=C/c3ccccc3C)cc2)nc1 |
CHEMBL445890 | NNc1nc(N)nc2ccc(Sc3cccc(C(F)(F)F)c3)cc12 |
CHEMBL37089 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1cccs1 |
CHEMBL1888284 | CCOC(=O)N1CCN(CCC(=O)Nc2cc(OC)ccc2OC)CC1 |
CHEMBL21250 | CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 |
CHEMBL1985433 | CS(=O)(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2 |
CHEMBL1401815 | CCc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1 |
CHEMBL1983654 | O=C1c2ccccc2C(=O)c2nc3c(O)cccc3cc21 |
CHEMBL75367 | CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 |
CHEMBL4959809 | Cc1cc(C(=O)N2CCO[C@H](c3ccccc3)C2)c(C)o1 |
CHEMBL3679919 | CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(N)=O)N(c1ccc(-c3ccon3)cc1)C2=O |
CHEMBL1585793 | CC1=NC(C)=C(C#N)C(C(F)(F)F)(C(F)(F)F)N1 |
CHEMBL1712478 | O=C(O)CCC(=O)OCCc1cc2ccccc2c(=O)o1 |
CHEMBL3331080 | CCCCCCOc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1 |
CHEMBL3958029 | Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc(F)c2)c1 |
CHEMBL182770 | CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1 |
CHEMBL265307 | CNCC(=O)NCC1CC(SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1.[Na+] |
CHEMBL3740479 | COc1cccc(/C=C/c2cn(/C=C/c3ccc(O)c(OC)c3)nn2)c1 |
CHEMBL5004621 | CC(C)N(Cc1ccccn1)C(=O)c1csc(-c2ccco2)n1 |
CHEMBL3233287 | C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNc3nc4ccccc4[nH]3)[C@@H]2CC1 |
CHEMBL577965 | Cc1cc2cc(N/C(=N\C(=O)c3cncc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 |
CHEMBL5086946 | O=C(NCc1ccco1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 |
CHEMBL309670 | N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1 |
CHEMBL4875485 | O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(Cl)c2)o1 |
CHEMBL2094380 | O/N=C1\C=Cc2[nH]c(-c3ccccc3)cc2\C1=N/O |
CHEMBL234105 | N#C/C(=C\c1ccc[nH]1)c1c(F)cccc1Cl |
CHEMBL4902163 | CCCn1nc(C)nc1-c1cc(-c2ccccc2)n[nH]1 |
CHEMBL4588405 | Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SC3CCCC3)C[C@H]2c2ccc3c(c2)OCO3)cc1 |
CHEMBL3890091 | CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c1 |
CHEMBL2381338 | Cc1ccc(C(=O)Nc2ncc(CN3CCC(c4ccccc4)C3)s2)cc1 |
CHEMBL1725491 | C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21 |
CHEMBL556344 | Cl.O=C(O)C1CCCC2NCCCC21 |
CHEMBL3275083 | O=C(O)c1cccc2c(=O)c3ccccc3ccc12 |
CHEMBL3262565 | CNc1ncc(-c2cccc(N)c2)cn1 |
CHEMBL198437 | CCc1cc(Nc2cc(=O)n(CCCCCCCCCCO)c(=O)[nH]2)ccc1C |
CHEMBL1572677 | COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1cccc2ccccc12 |
CHEMBL3980007 | O=S1(=O)C=C(c2ccc(C3CCCCC3)cc2)S(=O)(=O)CCC1 |
CHEMBL1973095 | CC(C)C(=O)/C=C/c1ccc(Cl)cc1Cl |
CHEMBL3934493 | C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)n1)C(N)=O |
CHEMBL467056 | O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1)OCc1ccccc1 |
CHEMBL1479075 | Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C |
CHEMBL3235611 | CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=CC(O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C |
CHEMBL4113487 | CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12 |
CHEMBL279386 | COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OC)c1 |
CHEMBL3577947 | CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](C)C1 |
CHEMBL4937756 | O=C(NC1CCC1)c1cccc(S(=O)(=O)NC[C@H]2CCCOC2)c1 |
CHEMBL4580689 | CNC(=O)c1ccc(C)c(C)c1 |
CHEMBL4225833 | CN(C)CCN(C)c1ccc(Nc2ncc3nc(Sc4ccccc4)n(C4CCOCC4)c3n2)cc1 |
CHEMBL5012933 | Cc1ccc(Cl)cc1-n1ncc2c(=O)n(Cc3nc(-c4ccccc4)no3)cnc21 |
CHEMBL4240364 | Oc1c(Br)cc(Br)c2nc3cc(Oc4ccccc4)ccc3nc12 |