Upload Fexofenadine_MPO/negative.csv

Fexofenadine_MPO/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1,0.3184332930854582
+COc1cc(CC(C)N)c(OC)cc1F,0.0132370368196163
+C[C@H](c1cccc(F)c1)N1CCN(C(=O)C[C@H]2CCOc3ccccc32)CC1,0.0030457402584556
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0109348720530445
+CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1,0.0013539719758103
+CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCI)C3CCC12,0.0092790063112975
+CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.0032050629169783
+O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1,0.3495047890390177
+COCCOCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C,0.2795460818113949
+CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1,0.0657206864065267
+Fc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2,0.0110260019649055
+COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1,0.0739520902430072
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+CCc1c(CCO)nn(-c2ccccc2)c1-c1ccccc1,0.0070040282542035
+CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.1868859310484235
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+CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)OC,0.4955749891726097
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+CN1C2(C)c3ccccc3C1(C)C1CCCCC12,2.093322128584829e-06
+COc1ccc(C(=O)N(CC2=CC=C[C@@H]3N=CC=C23)C2CC2)cc1,0.0135736924768309
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+CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO,0.4902828216823137
+CCc1nnc(NC(=O)c2ccccc2N)s1,0.3879168436011456
+O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-],0.4198848375830742
+CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(C)=O,0.3123530761877626
+CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1,0.2058371205019348
+CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCCl)C3CCC12,0.0095732851511446
+COc1cc(C)c(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1OC,0.0446528257476643
+COc1ccc(F)cc1NC(=O)N1CCO[C@H](c2ccc(C)o2)C1,0.1769725075742394
+CC1(C)CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1,0.0858951119891903
+COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)NCC2,0.0004877364227548
+CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1,0.0006077321275394
+CCCn1nnnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O,0.473648472011916
+CCC(C)NC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1,0.4666880651959953
+CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21,0.4547538979405917
+Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1,0.0143788192624719
+COc1cc(CNC(=O)c2occc2Br)ccn1,0.1563609283684575
+Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1,0.0004244223290162
+CC(C)(CCn1cnc2c(O)ncnc21)CCP(=O)(O)O,0.4909788592067281
+CCCN(CCC)[C@H]1CCc2c(O)cccc2C1,0.0003808102067121
+COc1ccc(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1,0.2444755620263094
+CC(C)n1cnnc1SCC(=O)Nc1ccc2c(c1)nc(C1CC1)n2C,0.4080823226303554
+Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,0.0053120469144891
+Cc1ccc(C)c([C@@](C)(O)[C@@H]2CCCc3cccnc32)c1,0.0028272073052975
+O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.1675836743049645
+Cc1cc(-c2c(F)cc3c(=O)c(Cc4cc(O)ccc4O)cn(C4CC4)c3c2F)cc(C)n1,0.3149645913673575
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0200170493174511
+CC(=O)N(C)CC#CCN1CCCC1,0.0002805860352117
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1,0.1543243361528814
+CCCCC(C)(C)C(O)c1cccc(OCc2cccc(C(=O)OC)c2)c1,0.0714127446750124
+C[C@H]([NH2+]CC(=O)N(C)C)c1ccc(Cl)s1,0.0037328439603869
+C[C@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O,0.3672308492631597
+CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)C[C@H](C)C(=O)O)C(=O)Nc1ccccc1,0.3120094473054099
+Cc1cc(O[C@@H]2CCNC2)cnc1Cl,0.0024591154210345
+CNC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,0.1335253639930469
+NC1=NC(CC2CCCCC2)CCC1,0.0053984543274146
+COc1ccc(-n2nc(C)c3c2C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1,0.3129786862021375
+C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.0055062441701703
+CCOC(=O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3nc(O)n2n1,0.4890402766070248
+Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NC3CC3)n2n1,0.1122963298112695
+O=C1c2ccc(OCc3cccnc3)cc2CCC1CCN1CCC(c2ccccc2)CC1,0.0111015556703173
+CCCCCC(=O)c1cccc(OCc2cccc(C#N)c2)c1,0.0381771498834227
+CCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](CO)[C@@H]1OC(C)=O,0.3363745968529551
+O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1,0.2297071042554712
+CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(F)(F)F)c2)oc1=O,0.0173040175611402
+O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3cc(F)ccc32)CC1,0.0013126652552284
+Cc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1,0.0391099925443846
+CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(C)(=O)=O)[C@H]2O1,0.2962939766391837
+CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)F)ccc2O1,0.1962744290220854
+C/C=C/C(=O)Nc1ccc(Oc2cccc(OC)c2)cc1,0.0278831876287715
+CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0.0031169510155096
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(F)c3)n2)cc1,0.1857650211635872
+CCN(c1nc(C)cc(-c2ccccn2)n1)c1c(Br)cc(OC)cc1OC,0.1026512573240789
+CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1,0.0960018977085554
+CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,0.2915143784380365
+CC[C@H](C)Sc1nncn1-c1ccccc1C,0.0013697937664605
+CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(O)c1,0.4975023836774602
+C/C=C(\NC(=O)CC(C)CCCC(C)C)C(=O)O,0.2044307559325887
+Oc1cc2c(cc1Sc1ccccn1)OCC2,0.0120525763691122
+CC1(C)Cc2occc2[C@@H]([NH2+]Cc2ccc(COC3CCOCC3)cc2)C1,0.0334865607554076
+O=C(O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.125802691969992
+O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0.0612388879209649
+CS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2S(C)(=O)=O)c1,0.4927086043041963
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCC(=O)NCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0574435872012479
+Cc1onc(O)c1C[C@H](N)C(=O)O,0.3453316716372252
+CC1(C)CC1C(=O)N/C(=C\CCCCCCCBr)C(=O)O,0.2343033491465084
+CC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O,0.3636436519484136
+CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CN3CCC(C)(C)C3=O)c1)C(=O)CCCC2,0.1945161194935193
+CCN(CCCN1CCCCC1)c1ccnc2ccccc12,0.0001707816614295
+C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1C,0.2828542406078569
+CC[C@H](C(=O)Nc1cc(Cl)cc(Br)c1O)N1CCCC1=O,0.2754708453174351
+CN(C)c1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1,0.2462881626596023
+Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1,0.371086722123971
+N#CN1CC(CNC(=O)C2CCCCC2)C1,0.0658903696909171
+CCCC(=O)Nc1ccc(Oc2cccc3c2OCCO3)cc1,0.09815521230974
+Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1,0.263514735040425
+CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c3ccccc32)nc2ccccc21,0.4618643354627838
+CCc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1,0.0248071749682708
+Cc1csc2c1C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2,0.0016554630224388
+C/C=C(\NC(=O)CSCC)C(=O)O,0.1515472755576
+Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1,0.0064033768535911
+COCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1,0.0909583108546288
+CN(C)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.2783455313061875
+CC(=O)SCC1CCN(CC(=O)O)C1=O,0.2861489088919808
+Nc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1,0.3924106125786307
+Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1,0.4
+CC(C)C=C(c1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccc(OCCN(C(C)C)C(C)C)cc1,5.04334241400925e-05
+O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)C2,0.1828551170811998
+Cn1[nH]c(=O)c2ccccc21,0.0044389436351632
+NC(=O)CI,0.0035534825122981
+COC(C)=O,0.0002323142252071
+Cc1ccccc1OC(C)C1=NCCN1,0.0024292592648432
+COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,0.0197235463174337
+CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1,0.1232604013047906
+CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1,0.0023933684030599
+COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1,0.2852559746987428
+Cc1cccc(NC(=O)C[C@@H]2CCCCO2)c1C(=O)[O-],0.4979539831881199
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+COc1ccc(OC)c(C(O)C(C)N)c1,0.1632893726058995
+CC1(C)Cc2ccccc2C(N)=N1,0.0050740487215332
+CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1,0.0024456832719089
+CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21,0.0837944193462085
+CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1,0.3076907924579428
+COc1ccc(CCNCC(O)C(=O)Oc2ccccc2)cc1OC,0.4562931356375513