ID
stringlengths 8
13
| SMILES
stringlengths 14
227
| Y
class label 2
classes |
|---|---|---|
CHEMBL1780101 | Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1 | 11
|
CHEMBL392432 | NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl | 0no label
|
CHEMBL3598104 | CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1 | 0no label
|
CHEMBL1673016 | CC(C)N1C(=O)C(=O)N=C1NC(=NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 | 0no label
|
CHEMBL4172804 | CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)(C)O | 0no label
|
CHEMBL272114 | Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21 | 0no label
|
CHEMBL3633360 | COc1cc(-c2nccc3[nH]c(-c4cccc5[nH]ccc45)nc23)cc(OC)c1OC | 0no label
|
CHEMBL4445911 | CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O | 0no label
|
CHEMBL2385104 | COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1 | 0no label
|
CHEMBL3408940 | CN1CCN(c2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1 | 11
|
CHEMBL179621 | Cc1ccsc1-c1ccc(F)nc1 | 0no label
|
CHEMBL1922128 | COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1 | 11
|
CHEMBL3287179 | CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21 | 11
|
CHEMBL257409 | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O | 0no label
|
CHEMBL2181300 | COc1ccc(-c2cc(-c3ccc4nccn4c3)cnc2N)cn1 | 0no label
|
CHEMBL1774632 | 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(CCNC(=S)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O | 0no label
|
CHEMBL3759378 | CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3 | 11
|
CHEMBL514038 | Cc1cc(Nc2cccc(F)c2)n2ncnc2n1 | 0no label
|
CHEMBL1650439 | Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O | 0no label
|
CHEMBL1630772 | CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 | 11
|
CHEMBL3752066 | COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1 | 11
|
CHEMBL3577868 | CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1 | 0no label
|
CHEMBL3753740 | O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1 | 0no label
|
CHEMBL1778483 | Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCCC3)cc21 | 0no label
|
CHEMBL4638463 | CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | 0no label
|
CHEMBL4638463 | C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1 | 11
|
CHEMBL4448442 | NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1 | 0no label
|
CHEMBL4473864 | CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 | 11
|
CHEMBL482351 | COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC)CO2 | 11
|
CHEMBL2313117 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1O | 0no label
|
CHEMBL4205613 | Oc1c(CN2CCCC2)cc(Cn2ccc3cc(F)ccc32)c2cccnc12 | 0no label
|
CHEMBL464384 | O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1 | 11
|
CHEMBL252399 | NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)=N2 | 11
|
CHEMBL4287425 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O | 0no label
|
CHEMBL3353881 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 | 0no label
|
CHEMBL4279732 | CCCCCOC(=O)[C@H](CC(C)C)NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1 | 11
|
CHEMBL607090 | COc1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O | 0no label
|
CHEMBL3126927 | COc1ccc2c(c1)N(C)C(=O)CN2c1nc(C)nc2ccccc12 | 11
|
CHEMBL4632610 | COc1cc2nc3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3c(O)c2cc1F | 0no label
|
CHEMBL389156 | N#CCCCn1c(Cn2c(=O)n(CC3CC3)c3ccncc32)nc2ccccc21 | 11
|
CHEMBL4099754 | CS(=N)(=O)c1ccc(C(F)(F)F)cc1 | 0no label
|
CHEMBL4241842 | COc1ccc(COC(=O)[C@@H]2CCC3=Nc4ccccc4CN32)cc1 | 11
|
CHEMBL4473491 | FC(F)(F)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 | 0no label
|
CHEMBL4591440 | COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1 | 11
|
CHEMBL3215861 | CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC | 0no label
|
CHEMBL4634571 | C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F | 0no label
|
CHEMBL1778603 | Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CCC3)cc21 | 11
|
CHEMBL1834422 | Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1 | 0no label
|
CHEMBL4163870 | Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2 | 0no label
|
CHEMBL3828065 | CC(O)(CS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0no label
|
CHEMBL4483554 | COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1 | 11
|
CHEMBL2346737 | Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1 | 0no label
|
CHEMBL518254 | O=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1 | 11
|
CHEMBL2147093 | O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)cc3)C2)o1 | 0no label
|
CHEMBL2349545 | Cc1cccc(NC(=O)c2nn(C)c(-c3ccncc3)c2C)n1 | 0no label
|
CHEMBL566048 | CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1 | 0no label
|
CHEMBL583465 | COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(Cl)cc2)cc1 | 11
|
CHEMBL4638504 | O=P1(c2ccc(C(F)(F)F)cc2)OCCCO1 | 0no label
|
CHEMBL1084309 | Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1 | 0no label
|
CHEMBL175767 | O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1 | 11
|
CHEMBL4574111 | Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1 | 0no label
|
CHEMBL4205429 | Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1 | 11
|
CHEMBL477374 | CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1 | 0no label
|
CHEMBL535 | CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C | 0no label
|
CHEMBL574694 | Cc1nn(CCO)c(C)c1Cc1cc(Cl)cc(Cl)c1 | 0no label
|
CHEMBL4572794 | COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)[C@H](C)C2)cc1 | 11
|
CHEMBL4476813 | Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccc(Cl)cc3)[nH]c2c1 | 11
|
CHEMBL3354545 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CC2CCOCC2)no1 | 0no label
|
CHEMBL2035651 | O=C(NCCN1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1 | 0no label
|
CHEMBL494207 | CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C | 11
|
CHEMBL4646062 | Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2[C@H]1C[C@H](F)C1 | 11
|
CHEMBL3580759 | CN1CCN(C(=O)C[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(Cl)c(-c3ccc4nc(O)cc(O)c4c3)[nH]2)CC1 | 0no label
|
CHEMBL2325500 | CS(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2Cl)nc1 | 11
|
CHEMBL1683887 | CNCC1(c2cccc(Cl)c2)CCCCC1 | 0no label
|
CHEMBL4636934 | N#Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1 | 0no label
|
CHEMBL3799598 | O=C(NCCc1nc(-c2ccccc2)cs1)N1CCCC1 | 11
|
CHEMBL4287294 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CO)CC4)cc3)c(F)c2)C(=O)O1 | 0no label
|
CHEMBL214784 | SCc1ccc(-c2cccnc2)o1 | 0no label
|
CHEMBL3126760 | COc1ccc2c(c1)CCCCN2c1nc(C)nc2ccccc12 | 11
|
CHEMBL4647401 | CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1 | 0no label
|
CHEMBL451887 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | 11
|
CHEMBL560538 | O=C(NCCCc1ccccc1)c1cccnc1 | 0no label
|
CHEMBL3421829 | CC(=NCCCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12 | 0no label
|
CHEMBL4288803 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12 | 0no label
|
CHEMBL3759763 | CC(CNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12 | 0no label
|
CHEMBL2385149 | CCN1C(=O)C(c2cc(-c3cnn(C)c3)ccc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 | 0no label
|
CHEMBL3421830 | CC(=NCCCN1CCOCC1)Nc1ccnc2cc(Cl)ccc12 | 11
|
CHEMBL520103 | COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1 | 11
|
CHEMBL2179485 | CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1 | 11
|
CHEMBL1780085 | COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1 | 11
|
CHEMBL385008 | NCc1cc(-c2cccnc2)[nH]n1 | 0no label
|
CHEMBL214990 | CSCc1ccc(-c2cccnc2)o1 | 0no label
|
CHEMBL2179509 | Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3ccc(F)c(F)c3)CCCC2)n1 | 11
|
CHEMBL566829 | N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F | 0no label
|
CHEMBL4634018 | Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@H](O)CC1 | 0no label
|
CHEMBL2069642 | CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)c(Cl)c1 | 0no label
|
CHEMBL2152424 | COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1 | 0no label
|
CHEMBL1289626 | Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O | 11
|
CHEMBL1630791 | C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 0no label
|
CHEMBL2035812 | C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(F)c2)n1 | 11
|