ID
stringlengths 8
13
| SMILES
stringlengths 14
227
| Y
int64 0
1
|
|---|---|---|
CHEMBL214957 | COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1 | 0 |
CHEMBL3109797 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 | 0 |
CHEMBL4523011 | CC(O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 0 |
CHEMBL2012906 | C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1 | 0 |
CHEMBL4159740 | C=C(C)[C@@H]1CC[C@]2(NC(=O)C(C(C)C)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | 0 |
CHEMBL4470992 | COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1 | 0 |
CHEMBL603099 | CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21 | 1 |
CHEMBL521194 | CCN(CC)CCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 | 0 |
CHEMBL4644181 | CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3)oc2c1 | 0 |
CHEMBL4552147 | O=C(NCC1CCC(F)(F)CC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 | 1 |
CHEMBL3298905 | CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1 | 0 |
CHEMBL2098226 | CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12 | 0 |
CHEMBL403553 | CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21 | 0 |
CHEMBL3798764 | O=C(NCCc1nc(-c2ccccc2F)cs1)c1ccccc1 | 0 |
CHEMBL1171837 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 0 |
CHEMBL4633235 | CCP(=O)(OC)c1ccc2oc(/C=C/c3ccccc3)nc2c1 | 0 |
CHEMBL4635988 | c1ccc2cc(-c3nnc(N4CCCCC4)cc3-c3ccncc3)ccc2c1 | 1 |
CHEMBL1922045 | COc1cccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1 | 1 |
CHEMBL4208325 | O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1 | 0 |
CHEMBL1773834 | CCS(=O)(=O)c1ccc2oc(-c3ccc4sccc4c3)nc2c1 | 0 |
CHEMBL1778609 | Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCN(C)CC3)cc12 | 0 |
CHEMBL1778590 | Cn1c(-c2cccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21 | 0 |
CHEMBL255901 | CC(C)CCn1nc(-c2cncs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | 0 |
CHEMBL562695 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)CC2)cc1Cl | 0 |
CHEMBL4161935 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O | 0 |
CHEMBL1830210 | COc1cc(/C(=N/O)c2csc(-c3ccccc3)n2)cc(OC)c1OC | 0 |
CHEMBL4436639 | COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(OC)c2)cc1 | 0 |
CHEMBL1859000 | ON=C(NC1CCCCC1)c1cccnc1Oc1ccccc1F | 0 |
CHEMBL227670 | COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1 | 0 |
CHEMBL2018925 | COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1 | 1 |
CHEMBL448345 | C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 | 1 |
CHEMBL2206288 | c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1 | 0 |
CHEMBL366919 | COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C | 0 |
CHEMBL4538498 | O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4Cl)cn3n2)c1)N1CCC(F)(F)C1 | 0 |
CHEMBL4473070 | COC(=O)N1N=C(c2cccc(C)c2)CC1c1cc(OC)c(OC)c(OC)c1 | 0 |
CHEMBL4523032 | Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1 | 0 |
CHEMBL4276673 | COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 | 1 |
CHEMBL3758770 | COc1cc(C(=O)NCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1 | 0 |
CHEMBL402743 | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O | 1 |
CHEMBL2387021 | CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O | 1 |
CHEMBL3108858 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 | 0 |
CHEMBL519227 | CN(Cc1cccc2c1S(=O)(=O)C=C2C1=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O)S(C)(=O)=O | 0 |
CHEMBL2403896 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2nc(-c3ccccc3)cs2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | 0 |
CHEMBL1098134 | COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1 | 1 |
CHEMBL4226881 | CCCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1 | 0 |
CHEMBL551453 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN[C@@H](C)C2)cc1Cl | 0 |
CHEMBL1800631 | N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCCC2)n2c1nc1ccccc12 | 0 |
CHEMBL251988 | CC(C)CCn1nc(-c2nccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O | 0 |
CHEMBL4453319 | O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1 | 1 |
CHEMBL4517791 | OCCCSc1nncc(-c2cnnc(SCCCO)n2)n1 | 0 |
CHEMBL2048287 | N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1 | 0 |
CHEMBL424872 | CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N | 0 |
CHEMBL3120414 | C/C=C/[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)[C@@H](CC(C)C)C(=O)N1 | 1 |
CHEMBL605360 | COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC | 0 |
CHEMBL1778757 | Cn1c(-c2cncnc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21 | 1 |
CHEMBL553184 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O | 0 |
CHEMBL2431648 | O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 | 1 |
CHEMBL2047188 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C | 0 |
CHEMBL294962 | Cc1c(-c2ccc(OCCCN3CCCCC3)cc2)cc2ccccn12 | 0 |
CHEMBL1084577 | Fc1cccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)c1 | 0 |
CHEMBL2152412 | CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 | 0 |
CHEMBL4129301 | Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2cccc(Cl)c2)cc1Cl | 0 |
CHEMBL4646227 | Oc1c2ccc(-c3ccc(Cl)cc3)cc2nc2cc(F)cc(F)c12 | 0 |
CHEMBL3421921 | CN(C)CCCN=C(Nc1ccnc2cc(Cl)ccc12)c1ccccc1 | 0 |
CHEMBL1949759 | O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21 | 0 |
CHEMBL259335 | CC(C)CCn1nc(CC2CCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | 1 |
CHEMBL1858111 | CCc1ccccc1Oc1ncccc1C(=NC1CCCCC1)NO | 0 |
CHEMBL4556693 | CC1CCN(Cc2ccc3nc(NC(=O)NN=C(c4ccccn4)c4ccccn4)sc3c2)CC1 | 0 |
CHEMBL469457 | CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3ccccc32)C(=O)[C@@H]1C(C)(C)C | 1 |
CHEMBL2431548 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2F)cc1F | 1 |
CHEMBL1684707 | CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F | 0 |
CHEMBL4451170 | O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-n2cccn2)c1 | 0 |
CHEMBL3120276 | CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)nc3)cc2n1 | 0 |
CHEMBL4555822 | O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1 | 0 |
CHEMBL1829472 | C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1 | 0 |
CHEMBL4638810 | O=C(CCCCOc1ccccc1)N[C@H]1CC[C@H](O)CC1 | 0 |
CHEMBL1673022 | CCN(CC)CCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 | 1 |
CHEMBL234027 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ncccc21 | 1 |
CHEMBL2315342 | O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12 | 0 |
CHEMBL3397046 | COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12 | 0 |
CHEMBL4648957 | Cc1ccc(NC(=O)c2ccc(P(=O)(O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 0 |
CHEMBL2237225 | CCCN1CCN(C(=O)c2ccc3nc(O)c4c(c3c2)CCSC4)CC1 | 0 |
CHEMBL4129694 | CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1cccc(C(F)(F)F)c1 | 1 |
CHEMBL1650436 | Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O | 0 |
CHEMBL477948 | CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCC21 | 1 |
CHEMBL3754215 | CCOC(C(=O)Nc1ccnc2ccccc12)c1ccc(Cl)c(Cl)c1 | 1 |
CHEMBL593814 | CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(Cl)cccc43)c2)c1 | 1 |
CHEMBL3354539 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)no1 | 0 |
CHEMBL4454106 | O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1 | 0 |
CHEMBL2387423 | COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C | 0 |
CHEMBL3220812 | NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21 | 0 |
CHEMBL498271 | C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1 | 0 |
CHEMBL596593 | Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1 | 1 |
CHEMBL551187 | CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O | 0 |
CHEMBL4537690 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)nc3)c(F)c2)C(=O)O1 | 1 |
CHEMBL1949758 | O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3 | 0 |
CHEMBL3354976 | CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21 | 0 |
CHEMBL4549638 | CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O | 0 |
CHEMBL179154 | O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1 | 1 |
CHEMBL3357890 | CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCOc1ccccc1 | 0 |