Datasets:

maomlab
/

HLM_RLM

+ID,SMILES,Y
+CHEMBL4289783,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0
+CHEMBL595011,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1,1
+CHEMBL2431534,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F,0
+CHEMBL3189092,Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1,1
+CHEMBL3764095,COc1ncc(-c2ccc3nccc(C#CCN(C)CCO)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1
+CHEMBL1829768,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,0
+CHEMBL2349546,Cc1cccc(NC(=O)c2nn(C)c(C3CCCCC3)c2C)n1,1
+CHEMBL1778190,Cc1c2c(n3c1CCCN[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
+CHEMBL393422,O=C(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,1
+CHEMBL560537,O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1,1
+CHEMBL1684061,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21,1
+CHEMBL2349553,Cc1ccnc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)c1,0
+CHEMBL3112909,COc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1,1
+CHEMBL2431545,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1F,1
+CHEMBL475771,Cc1cc(C(NC(=O)COc2ccccc2)c2ccccc2Cl)c(O)c2ncccc12,1
+CHEMBL4079324,Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1,1
+CHEMBL4164015,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12,0
+CHEMBL3601377,COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1,0
+CHEMBL564897,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)O,0
+CHEMBL3235780,Cc1ccc2c(c1)n(C)c(=N)n2CCOc1ccc(Cl)cc1,1
+CHEMBL4473070,COC(=O)N1N=C(c2cccc(C)c2)CC1c1cc(OC)c(OC)c(OC)c1,0
+CHEMBL4167605,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
+CHEMBL4214511,C[C@H](O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21,0
+CHEMBL2135885,COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0
+CHEMBL2017291,COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(O)n([C@H](C)c3ccccn3)c12,0
+CHEMBL1650427,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O,0
+CHEMBL3326829,COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1C,1
+CHEMBL4172422,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2ccccc2c1,1
+CHEMBL4471516,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1,1
+CHEMBL3103001,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1,1
+CHEMBL1222240,CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,1
+CHEMBL2018282,NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)nc4)ccc3n2)cc1,0
+CHEMBL4170699,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)OCO2,1
+CHEMBL1760338,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
+CHEMBL480567,O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O,1
+CHEMBL3398174,COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
+CHEMBL2349541,Cc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1,1
+CHEMBL245356,COc1ccc(-c2cnc(N3CC(N)C(c4ccc(Cl)cc4Cl)C3)nc2)cc1,0
+CHEMBL3357897,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OCc1ccccc1,0
+CHEMBL1169996,CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C,1
+CHEMBL2035813,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,1
+CHEMBL393191,C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,1
+CHEMBL1684069,C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1,0
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+CHEMBL4217348,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,1
+CHEMBL3400445,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC,0
+CHEMBL577512,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccc(C)cc2n1,1
+CHEMBL1083500,Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N,0
+CHEMBL232961,CC(C)(N)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,0
+CHEMBL577075,CCN(CC)N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O,0
+CHEMBL572205,O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1,1
+CHEMBL1650436,Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
+CHEMBL3622205,C[C@@H](Oc1nc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1,0
+CHEMBL1094980,CCn1nc(-c2cccc(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2,0
+CHEMBL4205429,Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1,1
+CHEMBL2346711,Cc1c(C(=O)Nc2cccc(Cl)n2)nn(C)c1-c1ccc(F)cc1,0
+CHEMBL523034,COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
+CHEMBL3400949,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
+CHEMBL3746984,N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,1
+CHEMBL593471,CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1,0
+CHEMBL464384,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1,1
+CHEMBL232963,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)CN,0
+CHEMBL1615184,CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O,1
+CHEMBL395688,CCN(C)C(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
+CHEMBL4162783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(C3CCCCC3)nc2c1,1
+CHEMBL1084312,CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O,1
+CHEMBL493958,COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
+CHEMBL3814501,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1,0
+CHEMBL4453657,Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1,1
+CHEMBL1097181,COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1,1
+CHEMBL4203276,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12,0
+CHEMBL1089428,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1,1
+CHEMBL405908,COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1,1
+CHEMBL591483,O=C(O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
+CHEMBL3356516,Cc1cnc(-c2ccccc2C2COC2)nc1NCc1ccc(-n2ccnn2)cc1,0
+CHEMBL475435,O=C(CNCc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O,1
+CHEMBL4640285,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)Nc1ccc2nccn2c1,0
+CHEMBL6966,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0
+CHEMBL2013053,O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
+CHEMBL2181777,Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(C=CC(=O)O)cc5)CCC4)cc3n2C)nc1,1
+CHEMBL2012901,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1,0
+CHEMBL1829750,CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3)c2)C(=O)O1,1
+CHEMBL4161783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2ccccc2c1,1
+CHEMBL1760204,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1(C)C,0
+CHEMBL3741648,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc(OC)n1,1
+CHEMBL3794498,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N\OCC(=O)O)C[C@H]1C,0
+CHEMBL4442321,O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccsc2)cc1,0
+CHEMBL1783758,CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccn(C)n2)c(=O)c1,1
+CHEMBL1829782,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O,0
+CHEMBL3416650,COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1,1
+CHEMBL263137,COCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,1
+CHEMBL4204207,COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC(=O)CC3)c2c1,1
+CHEMBL3354944,CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
+CHEMBL567110,O=C(NCc1ccccc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1,1
+CHEMBL1767255,NC(=O)c1ccsc1NC(=O)Cc1ccccc1Cl,1
+CHEMBL3600815,CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
+CHEMBL464415,O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,1
+CHEMBL3753938,Cc1nc(-c2cc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O,0
+CHEMBL3357904,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCCC1,0
+CHEMBL1098831,CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
+CHEMBL3421983,O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1,0
+CHEMBL2312646,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1,0
+CHEMBL4437341,N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1,0
+CHEMBL1098832,CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,0
+CHEMBL1170596,CC(=O)n1cc(C(=O)O)c(Nc2ccc(I)cc2F)c1C,1
+CHEMBL4162355,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(ccn2C)c1,1
+CHEMBL563272,N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F,0
+CHEMBL3740471,COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)n3)S(=O)(=O)c3ccccc32)c(F)c1,1
+CHEMBL3261265,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1,1
+CHEMBL2431657,CN1CCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1,0
+CHEMBL4279135,CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1,1
+CHEMBL592506,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1,1
+CHEMBL3600818,CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1,1
+CHEMBL1778749,Cn1c(-c2cccc(N)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
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+CHEMBL1096477,COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1,1
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+CHEMBL493565,CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C,0
+CHEMBL395208,NC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1Cl,0
+CHEMBL4207953,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
+CHEMBL4637480,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ccnc-2c1,1
+CHEMBL594050,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
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+CHEMBL4465208,C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0
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+CHEMBL595045,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1,1
+CHEMBL1224381,CNCCC(c1ccc(Cl)c(Cl)c1)n1ncnn1,0
+CHEMBL4551868,Cc1ccc2c(C(CC3CC3)CC(F)(F)F)c(-c3ccccc3)[nH]c2c1,1
+CHEMBL3416644,COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O,1
+CHEMBL1835131,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,1
+CHEMBL4467078,CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O,0
+CHEMBL3400435,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC,1
+CHEMBL4164676,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4ccsc4n3)c(F)c2)o1)C(C)C,1
+CHEMBL1835219,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O,1
+CHEMBL2346734,Cc1nc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)ccc1F,0
+CHEMBL4639313,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F,1
+CHEMBL3676290,N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
+CHEMBL4213440,CC1(C)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
+CHEMBL1170455,CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,1
+CHEMBL4584196,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1OC)OC(C)(CC)C=C2Cl,0
+CHEMBL2312643,COc1ccccc1CNc1ncc(C(=O)NCCc2nn[nH]n2)c(NC2CCCC2)n1,1
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RLM/RLM_train.csv ADDED Viewed

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