ID
stringlengths 7
13
| SMILES
stringlengths 1
2.07k
|
|---|---|
CHEMBL4892040 | CO[C@@H](C)CS(=O)(=O)Nc1cnn(C)c1C |
CHEMBL1276337 | CCOC(=O)N1CCC(NC(=O)c2cc(C#N)c(=O)[nH]c2C)CC1 |
CHEMBL1445433 | CCOCCCNC(=O)Cc1ccc(OC)c(OC)c1 |
CHEMBL532755 | CN1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1 |
CHEMBL3327304 | COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)cc1 |
CHEMBL3656951 | CCc1cn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 |
CHEMBL1342309 | CN1CCC(N2CCCC(C(=O)O)C2)CC1.Cl |
CHEMBL3794412 | NC(=O)c1nnc2c3ccccc3c(Oc3ccc(Cl)cc3)nn12 |
CHEMBL4064558 | CN1c2ccccc2C(=O)N2CCc3c(n(CCCOCCCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)c4ccccc34)C21 |
CHEMBL1092727 | NC(CCP(=O)(O)CCC(=O)O)C(=O)O |
CHEMBL3545423 | NC1CCCN(c2c(/C=C3/SC(=O)NC3=O)cccc2-c2ccccc2)C1 |
CHEMBL3586680 | COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CCO)cn4)sc3C2)c1 |
CHEMBL1096999 | COC(=O)c1cncc(C2CCCCc3c2nc(N)nc3N2CCNCC2)c1 |
CHEMBL4793198 | CCCCCCCCCCCCCCCCCNC(=O)Nc1c(OC)cc(OC)cc1OC |
CHEMBL3666868 | Cc1ncncc1NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1 |
CHEMBL1094357 | c1cc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cs1 |
CHEMBL4225521 | c1ccc(-c2csc(-c3ncccn3)n2)nc1 |
CHEMBL259155 | COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)N1CCc2ccccc2C1 |
CHEMBL4276963 | CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@@H]1C[C@]2(O[C@@H]1O)[C@H]1O[C@H]1[C@@](O)(CC(C)=O)[C@H]1O[C@H]12 |
CHEMBL3262209 | OC[C@H]1CC[C@](CO)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1 |
CHEMBL1878736 | CCCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 |
CHEMBL4869194 | Cc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1 |
CHEMBL331254 | CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO |
CHEMBL2178559 | CN(C)CCCn1c2ccccc2c2nc3ccccc3c(N3CCN(CCN(C)C)CC3)c21 |
CHEMBL243899 | Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1 |
CHEMBL564485 | Cc1ncn(Nc2cccc(Cl)c2)c1-c1cccc(Br)c1 |
CHEMBL247274 | O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1 |
CHEMBL251536 | CCOC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 |
CHEMBL83731 | NCC1CC2c3ccccc3Cc3ccccc3N2O1 |
CHEMBL1863334 | CC(C)(C)OC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 |
CHEMBL4917589 | COc1ccccc1CNc1c(-c2nc(C(C)C)no2)cnc2nc(C)ccc12 |
CHEMBL3477181 | COc1ccc(Oc2ncccc2C(N)=O)cc1CN1CCCC1 |
CHEMBL1413762 | CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 |
CHEMBL29067 | CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl |
CHEMBL1823996 | Oc1ccc2ccccc2c1Cc1ccc(OCCN2CCOCC2)cc1 |
CHEMBL537077 | CCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3cccnc3)cc2)nc1.O=C(O)C(F)(F)F |
CHEMBL327811 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
CHEMBL38457 | COC(=O)[C@H](CC(=O)O)NC(=O)C1CCCN(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C1 |
CHEMBL2268822 | CCCCCCCCCCCCOC(=O)N(CCCC)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC |
CHEMBL1718513 | CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O |
CHEMBL4529903 | COc1cc(F)c(S(=O)(=O)N(C)CC(N)=O)cc1OC |
CHEMBL2337220 | Cc1sc2nc3[nH]c(=S)[nH]n3c(=O)c2c1C |
CHEMBL4106765 | Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc2cccnc12 |
CHEMBL4963011 | Cc1ccc(CN2CCC(O)(C(F)(F)F)CC2)o1 |
CHEMBL217858 | O=C(/C=C/c1ccccc1CSc1nc(O)cc(-c2ccccc2)n1)NO |
CHEMBL1476152 | CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCc2c(C)noc2C)cc1 |
CHEMBL1529558 | COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1 |
CHEMBL2347950 | Cc1cc(C)c2cc(C(=O)NC3CCCCCCC3)[nH]c2c1 |
CHEMBL452072 | COC(OC)C1=C(C(=O)OC/C=C/c2ccc(C(F)(F)F)cc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1 |
CHEMBL1255908 | O=C(Nc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2 |
CHEMBL3758221 | O=C1c2ccc3c(c2O[C@@H]2COc4cc5c(cc4[C@@]12O)OCO5)OCO3 |
CHEMBL2377357 | CCN(CC)C(=O)C1Sc2cc(OCCF)ccc2-c2c1c1ccccc1n2C |
CHEMBL381746 | NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O |
CHEMBL1886031 | CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)cc3)ccc2c1=O |
CHEMBL4976822 | O=C(NCc1ccco1)N(CCN1CCCCC1)C1CCOCC1 |
CHEMBL1934199 | COc1nc2cc(C)ccc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1 |
CHEMBL5206371 | O=C(c1ccc(SCc2ccccc2)cc1O)c1[nH]c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1C(=O)c1ccc(SCc2ccccc2)cc1O |
CHEMBL2391734 | CN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O |
CHEMBL3245719 | c1ccc(CCn2nnc3cccnc32)cc1 |
CHEMBL3278865 | CCC[C@@H](NC(C)=O)C(=O)OC |
CHEMBL158113 | Nc1nc(Cl)cc(NCc2ccccc2)n1 |
CHEMBL375595 | O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 |
CHEMBL1277863 | COc1c(C)cc(Cc2c3nc(N)nc-3ccn(C)c2=O)cc1C |
CHEMBL4217371 | COC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)[C@@H](OC)[C@@H](C)OC(C)=O)O1 |
CHEMBL445117 | COc1cccc(Cc2oc3ccccc3c2CCNC(C)=O)c1 |
CHEMBL134007 | O=C(CF)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 |
CHEMBL16373 | O=C(Nc1ccccc1C(F)(F)F)OCCCc1c[nH]cn1 |
CHEMBL1421762 | CCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl |
CHEMBL4284266 | CCc1cccc(-c2nn3c(c2-c2ccc(OC)cc2)C(C)C(C)(C)C3)n1 |
CHEMBL4874327 | COc1ccc(S(=O)(=O)n2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)cc1C |
CHEMBL4977682 | CCc1cc2c3c([nH]c2cc1S(=O)(=O)N(CC)c1ccccc1)CCCC3=O |
CHEMBL4204785 | c1ccc(Nc2cc3[nH]c(-c4ccccn4)nc3cn2)nc1 |
CHEMBL1650953 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F |
CHEMBL3186981 | Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1 |
CHEMBL5178577 | COc1ccc(B(O)O)c(-n2cccn2)c1 |
CHEMBL3426970 | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)n1 |
CHEMBL5018319 | CCS(=O)(=O)N[C@@H](C)c1ccccc1Br |
CHEMBL120612 | CC(=O)OCC(COC(C)=O)OCn1cnc2c(S)nc(N)nc21 |
CHEMBL610174 | O=C(O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1 |
CHEMBL4968304 | CC(=O)N[C@@H](C)C(=O)NCc1nc(-c2cccc(F)c2)c(-c2ccccn2)[nH]1 |
CHEMBL3145028 | CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1 |
CHEMBL166615 | CC(C)N(CCNc1ccc(NCCN(C(C)C)C(C)C)c2c1C(=O)c1ccncc1C2=O)C(C)C |
CHEMBL1361806 | CC(C)c1ccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc1 |
CHEMBL4961092 | Cc1cc(Cl)ccc1OCC(=O)NC(C)(C)CO |
CHEMBL4162363 | N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O |
CHEMBL2364624 | O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1 |
CHEMBL431584 | N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O |
CHEMBL2336122 | CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)C4(CC=C(C)C)OC[C@H]([C@H]3CN3CC(=O)C(=O)C3)[C@]14O2 |
CHEMBL4166796 | CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(OCC=C(C)C)c1 |
CHEMBL1700555 | CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC4CCCCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 |
CHEMBL1490462 | Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCCc1ccccc1)OCC(=O)N2 |
CHEMBL3681704 | OCCn1cc(-c2cc(OCCC34CC5CC(CC(C5)C3)C4)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1 |
CHEMBL1462074 | Cc1cc(C)c2c(CCl)cc(=O)oc2c1 |
CHEMBL1530993 | Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1 |
CHEMBL4297277 | CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.CC(/C=C1\SC(=S)N(CC(=O)[O-])C1=O)=C\c1ccccc1.C[N+](C)(C)CCO |
CHEMBL11504 | O=C(OCCOCn1cc(F)c(=O)[nH]c1=O)c1ccccc1 |
CHEMBL68105 | Cc1sc(-c2cccc(F)c2)nc1O |
CHEMBL3907196 | Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2Cl)n1 |
CHEMBL3642174 | CN(C(=O)c1ccc(Br)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 |
CHEMBL2022343 | [N-]=[N+]=NC1=C(Cl)C(=O)c2ccccc2C1=O |
Subsets and Splits