ID
stringlengths 8
13
| SMILES
stringlengths 14
227
| Y
int64 0
1
|
|---|---|---|
CHEMBL4551060 | C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1 | 0 |
CHEMBL4174861 | C=CC[C@](C)(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | 0 |
CHEMBL3298438 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(C(F)(F)F)CC2)cc1 | 1 |
CHEMBL1673015 | CC(C)N1C(=O)C(=O)N=C1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 | 0 |
CHEMBL1630779 | COC1CCCCC1N(C)c1ncnc2[nH]ccc12 | 1 |
CHEMBL4466620 | C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)NN=Cc4ccc(O)cc4)CC3)cc2)O1 | 1 |
CHEMBL2031487 | Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1 | 0 |
CHEMBL4469488 | O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1 | 0 |
CHEMBL434 | CC(C)NCC(O)c1ccc(O)c(O)c1 | 1 |
CHEMBL3752772 | O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1 | 0 |
CHEMBL4292630 | CCCCCOC(=O)C[C@H](NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC | 1 |
CHEMBL3408526 | CCOC1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O | 0 |
CHEMBL4245882 | CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1 | 0 |
CHEMBL4472219 | O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2c1SCC2 | 0 |
CHEMBL568404 | CCC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O | 0 |
CHEMBL3785095 | Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2 | 1 |
CHEMBL1208801 | C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O | 1 |
CHEMBL2322460 | O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(F)cc2)cc1Cl | 1 |
CHEMBL3120287 | CNc1nc(NCCCN(C)C)c2sc(-c3ccc(N4CCOCC4)cc3)cc2n1 | 1 |
CHEMBL4166879 | CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(C)nc2c1 | 0 |
CHEMBL2312658 | COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1 | 1 |
CHEMBL2431642 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1 | 1 |
CHEMBL4075720 | CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4sccc34)cc2)CC1 | 0 |
CHEMBL3422286 | COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN(C)C)C(C)C)c2n1 | 0 |
CHEMBL1091922 | O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | 0 |
CHEMBL251797 | CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O | 1 |
CHEMBL601030 | CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1 | 0 |
CHEMBL231541 | CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl | 1 |
CHEMBL2392493 | CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1 | 0 |
CHEMBL4460235 | C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)CO1 | 0 |
CHEMBL258028 | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CCCCC3)c1=O)=N2 | 0 |