ID,Smiles,Y
CHEMBL126493,Cc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(C)c1,1
CHEMBL302075,Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1,1
CHEMBL341489,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCSCC1,1
CHEMBL125431,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC(F)(F)C1,1
CHEMBL333648,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC(=O)CC1,1
CHEMBL127731,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1,1
CHEMBL125717,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCCOC,1
CHEMBL125721,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC,1
CHEMBL341239,COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCCC1,1
CHEMBL124089,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1,1
CHEMBL340157,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6c5CCN6)cc4)CC3)c2cc1OCCOC,1
CHEMBL125277,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC,1
CHEMBL341258,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC,1
CHEMBL125811,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ncccc56)cc4)CC3)c2cc1OCCOC,1
CHEMBL340137,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)CC3)c2cc1OCCOC,1
CHEMBL125761,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCOCC1,1
CHEMBL123928,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC,1
CHEMBL125028,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1,1
CHEMBL125805,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(Br)cc5)cc4)CC3)c2cc1OCCOC,1
CHEMBL340284,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OCCOC,1
CHEMBL124949,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)c2cc1OC,1
CHEMBL125898,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1,1
CHEMBL126699,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C,1
CHEMBL59532,Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C,1
CHEMBL127476,Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCCC2,1
CHEMBL61547,Nc1sc2c(c1C(=O)c1ccc(-c3ccccc3)cc1)CCCC2,1
CHEMBL240538,Cc1c(O)c2ccc3c(c2oc1=O)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3,1
CHEMBL469457,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc32)=C(O)[C@@H]1C(C)(C)C,1
CHEMBL3113361,CNc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL291339,CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2,0
CHEMBL124439,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1CCCCC1,0
CHEMBL339403,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CCC(C)C,0
CHEMBL59735,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C,0
CHEMBL121829,COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)ncnc2c1,0
CHEMBL339685,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC,0
CHEMBL124487,COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1,0
CHEMBL340235,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCCC1,0
CHEMBL340431,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC2(CC1)OCCO2,0
CHEMBL124895,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCOCC1,0
CHEMBL340439,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1,0
CHEMBL125171,CCCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC,0
CHEMBL124243,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCOC,0
CHEMBL125994,COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1,0
CHEMBL445636,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1,0
CHEMBL127748,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC,0
CHEMBL127753,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1,0
CHEMBL444064,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1,0
CHEMBL125451,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCOC,0
CHEMBL125445,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCN(C)CC1,0
CHEMBL107599,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C,0
CHEMBL125367,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCCCC1,0
CHEMBL330863,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1,0
CHEMBL124035,COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC,0
CHEMBL338597,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,0
CHEMBL127786,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1,0
CHEMBL122572,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1,0
CHEMBL340144,CCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC,0
CHEMBL124660,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,0
CHEMBL338330,COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCC1,0
CHEMBL124369,CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC,0
CHEMBL340234,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN(C)C,0
CHEMBL127429,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1,0
CHEMBL124073,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1,0
CHEMBL126173,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1ccnn1,0
CHEMBL123667,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC1,0
CHEMBL124827,COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCC1,0
CHEMBL311395,O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O,0
CHEMBL129542,c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,0
CHEMBL1788221,CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2,0
CHEMBL360230,CC(=O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21,0
CHEMBL177395,CCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21,0
CHEMBL440375,O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCO)C1=O,0
CHEMBL1788220,CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2,0
CHEMBL177454,CCCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21,0
CHEMBL175589,O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCO)C1=O,0
CHEMBL172793,O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCF)C1=O,0
CHEMBL355586,O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCF)C1=O,0
CHEMBL177755,C/C(CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21)=N\O,0
CHEMBL174639,COCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21,0
CHEMBL191423,Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F,0
CHEMBL371909,C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O,0
CHEMBL190225,Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1,0
CHEMBL519748,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(OCc4ncon4)cccc32)=C(O)[C@@H]1C(C)(C)C,0
CHEMBL1162982,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)=C(O)[C@@H]1C(C)(C)C,0
CHEMBL518647,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1,0
CHEMBL487446,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C,0
CHEMBL521057,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C,0
CHEMBL487683,CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL528770,CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O,0
CHEMBL469881,CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL511620,CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL512483,CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL469687,CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL470489,CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O,0
CHEMBL470295,CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2cccc(Cl)c2)C1=O,0
CHEMBL512356,CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O,0
CHEMBL471361,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL471360,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC(=O)N4CCOCC4)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL512660,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL459652,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL459448,CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL516772,CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)C)N(Cc2ccccc2)C1=O,0
CHEMBL577075,CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O,0
CHEMBL570042,CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1,0
CHEMBL585928,CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1,0
CHEMBL1779710,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,0
CHEMBL2043144,O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O,0
CHEMBL600928,CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O,0
CHEMBL2335990,CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)C1=O,0
CHEMBL1257967,CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)Br)CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1,0
CHEMBL3139464,Cn1cc(CCN)c2c1C(=O)C1=C(C2=O)S(=O)(=O)C=CN1,0