Rename smiles column to SMILES

HLM/HLM_external.csv

@@ -0,0 +1,112 @@
+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

HLM/HLM_test.csv

@@ -0,0 +1,1132 @@
+ID,SMILES,Y
+CHEMBL1780101,Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1,1
+CHEMBL392432,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl,0
+CHEMBL3598104,CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1,0
+CHEMBL1673016,CC(C)N1C(=O)C(=O)N=C1NC(=NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0
+CHEMBL4172804,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)(C)O,0
+CHEMBL272114,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21,0
+CHEMBL3633360,COc1cc(-c2nccc3[nH]c(-c4cccc5[nH]ccc45)nc23)cc(OC)c1OC,0
+CHEMBL4445911,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,0
+CHEMBL2385104,COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1,0
+CHEMBL3408940,CN1CCN(c2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1,1
+CHEMBL179621,Cc1ccsc1-c1ccc(F)nc1,0
+CHEMBL1922128,COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1,1
+CHEMBL3287179,CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21,1
+CHEMBL257409,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O,0
+CHEMBL2181300,COc1ccc(-c2cc(-c3ccc4nccn4c3)cnc2N)cn1,0
+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,0
+CHEMBL3759378,CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,1
+CHEMBL514038,Cc1cc(Nc2cccc(F)c2)n2ncnc2n1,0
+CHEMBL1650439,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O,0
+CHEMBL1630772,CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,1
+CHEMBL3752066,COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1,1
+CHEMBL3577868,CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,0
+CHEMBL3753740,O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1,0
+CHEMBL1778483,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCCC3)cc21,0
+CHEMBL4638463,CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0
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