SMILES,Molecule Name,Target Name,Type,label,LF_score,GN_score,DD_score, RMSD_Energy
Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl,CHEMBL1210558_active,CP3A4,Active,1,-7.39282,-7.09,-3.97,-6.37863475073135
CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl,CHEMBL1222883_active,CP3A4,Active,1,-6.3742,-8.11,-3.74,-6.673236416613796
Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL520419_active,CP3A4,Active,1,-11.6609,-11.49,-1.62,-11.841767552989308
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL401930_active,CP3A4,Active,1,-9.97533,-11.97,-3.14,-9.539039891789514
Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL480966_active,CP3A4,Active,1,-10.499,-11.6,-3.53,-9.59551110120502
Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL482101_active,CP3A4,Active,1,-9.69519,15.49,-1.74,2.457947082808739
O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1,CHEMBL260636_active,CP3A4,Active,1,-9.4974,-10.11,-2.01,-10.106088125134631
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL539650_active,CP3A4,Active,1,-13.2987,-9.15,-3.98,-12.306343894123309
Cc1cc(N2CCC(N3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL451331_active,CP3A4,Active,1,-11.558,-1.62,-2.51,-4.717058390024206
Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL502092_active,CP3A4,Active,1,-11.6854,7.59,-2.93,-1.5899580059895675
COC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1,CHEMBL179825_active,CP3A4,Active,1,-10.4467,-8.44,-2.57,-8.520192285588193
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CHEMBL75_active,CP3A4,Active,1,-11.3944,-9.42,-2.06,-9.146114823367594
Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL480965_active,CP3A4,Active,1,-11.9931,8.21,-2.98,-1.453676861759884
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL538632_active,CP3A4,Active,1,-12.4839,-8.39,-4.63,-10.307380629753323
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,CHEMBL16596_active,CP3A4,Active,1,-12.0155,-11.46,-1.33,-10.468839537638592
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21,CHEMBL364572_active,CP3A4,Active,1,-9.56405,-10.62,-3.3,-9.786569917198817
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL38958_active,CP3A4,Active,1,-12.0133,-10.31,-4.18,-11.46334905971928
Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL594933_active,CP3A4,Active,1,-9.30559,-9.69,-4.13,-8.838778451377873
Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL231306_active,CP3A4,Active,1,-9.55548,-9.67,-3.18,-7.245974536104171
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,CHEMBL104_active,CP3A4,Active,1,-7.58279,-8.21,-3.35,-7.000730124444833
Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1,CHEMBL70611_active,CP3A4,Active,1,-8.95101,-8.96,-4.17,-7.719116554200225
COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2,CHEMBL1089299_active,CP3A4,Active,1,-11.1533,-10.17,-4.01,-10.79445842062923
CC[C@@H]1CCC[C@H](C2(Cc3ncco3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL403999_active,CP3A4,Active,1,-7.89359,-8.13,-2.65,-7.138049722905237
COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5ccnc5)cc4)CC3)C2=O)c1,CHEMBL230080_active,CP3A4,Active,1,-10.6964,-10.36,-1.85,-9.201046112503397
O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1ccnc1)c1ccccc1,CHEMBL557263_active,CP3A4,Active,1,-10.1964,-11.85,-2.63,-9.322963945646697
COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,CHEMBL258502_active,CP3A4,Active,1,-7.52067,-8.46,-2.64,-6.367475047275546
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL1471_active,CP3A4,Active,1,-8.46291,-10.43,-3.09,-9.446355891171072
N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1,CHEMBL508435_active,CP3A4,Active,1,-11.0525,-10.86,-2.45,-9.739118880944105
N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O,CHEMBL310586_active,CP3A4,Active,1,-10.1161,22.67,-1.55,2.397999146693217
Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL593490_active,CP3A4,Active,1,-10.1352,12.3,-2.81,0.9309319851877248
FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1,CHEMBL1224524_active,CP3A4,Active,1,-5.84676,-7.53,-1.93,-4.883494602448107
Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12,CHEMBL1087758_active,CP3A4,Active,1,-6.37807,-9.17,-3.73,-5.653290409221497
O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1,CHEMBL239629_active,CP3A4,Active,1,-11.4909,-10.15,-2.67,-9.931260437674467
Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,CHEMBL270902_active,CP3A4,Active,1,-9.18197,-7.48,-4.28,-6.953484153318842
CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O,CHEMBL1209553_active,CP3A4,Active,1,-8.4463,-8.0,-2.87,-6.817320357217164
CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O,CHEMBL1209623_active,CP3A4,Active,1,-8.43377,-7.74,-1.38,-6.269590610606775
C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O,CHEMBL1209628_active,CP3A4,Active,1,-6.46839,-8.67,-3.06,-5.90133799882683
C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O,CHEMBL1208801_active,CP3A4,Active,1,-7.58412,-9.13,-3.48,-6.497113761035859
C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O,CHEMBL1209696_active,CP3A4,Active,1,-7.85567,-9.4,-5.15,-7.07211344681181
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21,CHEMBL207100_active,CP3A4,Active,1,-9.86104,-11.09,-2.85,-8.860200988063815
Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccncc3)n2)nc1,CHEMBL271121_active,CP3A4,Active,1,-8.46254,-9.83,-1.91,-7.40902336495885
Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,CHEMBL397666_active,CP3A4,Active,1,-7.87647,-8.93,-1.8,-7.02521387084177
O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,CHEMBL515252_active,CP3A4,Active,1,-11.1877,-8.52,-2.42,-7.796675388290718
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O,CHEMBL390529_active,CP3A4,Active,1,-9.15076,-8.93,-2.8,-7.73765316172387
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccncc3)cc2C2=CCCCC2)n1,CHEMBL1172346_active,CP3A4,Active,1,-8.8261,-9.45,-1.98,-8.583229593354865
CCN(CC(CC(=O)OC)NC(=O)OCc1cncs1)CC(CC(=O)OC)NC(=O)OCc1nccs1,CHEMBL1081514_active,CP3A4,Active,1,-10.7162,-6.86,-3.06,-8.909075154038554
O=C(N[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1,CHEMBL1079896_active,CP3A4,Active,1,-13.3683,-9.46,-4.21,-11.500473470981497
CCC(c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1,CHEMBL541941_active,CP3A4,Active,1,-8.11625,-7.85,-1.2,-6.093284248505541
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1,CHEMBL408443_active,CP3A4,Active,1,-9.44053,-9.67,-2.57,-8.77628881031207
COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccncc5)cccc4c3)c2cc1OC,CHEMBL272693_active,CP3A4,Active,1,-9.05873,-9.89,-3.25,-7.575665014226514
COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,CHEMBL434936_active,CP3A4,Active,1,-9.14705,45.0,-3.11,14.110369458790949
Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL596073_active,CP3A4,Active,1,-10.6471,-9.34,-4.39,-8.422838349216734
O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F,CHEMBL375955_active,CP3A4,Active,1,-7.46881,-7.96,-2.15,-6.882694766987124
O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1,CHEMBL1078207_active,CP3A4,Active,1,-10.182,-10.27,-1.8,-9.489086398052804
C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209674_active,CP3A4,Active,1,-8.33247,-9.34,-2.5,-7.6046062842072
CCCCNc1nccc2[nH]c3ccccc3c12,CHEMBL497171_active,CP3A4,Active,1,-6.02325,-8.58,-4.22,-5.95236889974523
CCCCOc1ccc(-n2cncc2C)cc1,CHEMBL358880_active,CP3A4,Active,1,-6.09663,-6.3,-2.45,-5.521092443802733
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2,CHEMBL393363_active,CP3A4,Active,1,-8.7934,-11.11,-3.78,-9.226055735624875
CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1,CHEMBL391914_active,CP3A4,Active,1,-11.0794,-9.51,-1.82,-9.620622987563038
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,CHEMBL45816_active,CP3A4,Active,1,-10.5545,-8.83,-3.41,-8.749004132351217
CCCCCCCC1O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1,CHEMBL1078189_active,CP3A4,Active,1,-10.1493,-9.21,-1.94,-8.578181723297766
Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,CHEMBL271579_active,CP3A4,Active,1,-8.05762,-7.29,-2.79,-6.694699289646164
CC(=O)O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]23)OCO4,CHEMBL564408_active,CP3A4,Active,1,-8.82209,-10.65,-1.62,-7.851115172572562
Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1,CHEMBL498662_active,CP3A4,Active,1,-5.73991,-9.04,-0.88,-5.733843952155391
NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1,CHEMBL392609_active,CP3A4,Active,1,-9.1065,-8.87,-1.79,-7.46269438160483
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,CHEMBL91_active,CP3A4,Active,1,-8.97739,-7.96,-2.32,-7.167689458078798
O=c1ccc(Cc2cc(Cc3cccc(Cl)c3)c3occc3c2)n[nH]1,CHEMBL504522_active,CP3A4,Active,1,-7.95886,-8.85,-2.73,-6.253588002147335
NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1,CHEMBL283255_active,CP3A4,Active,1,-11.4303,-10.32,-4.45,-10.243850257044318
COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1,CHEMBL501315_active,CP3A4,Active,1,-10.8203,-10.45,-4.39,-10.5370491602037
Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL596072_active,CP3A4,Active,1,-9.84945,-9.73,-3.69,-7.838260013903098
COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl,CHEMBL1215552_active,CP3A4,Active,1,-7.94573,-7.9,-3.61,-7.183840877480415
CC(C)c1c(-c2nnc(N3CCN(C)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12,CHEMBL429845_active,CP3A4,Active,1,-10.5232,-9.36,-2.29,-8.362673722958933
C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209016_active,CP3A4,Active,1,-12.5445,-9.71,-3.42,-11.354374423895733
C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209842_active,CP3A4,Active,1,-10.1275,-4.11,-4.16,-5.8853607866962
COc1cccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)c1,CHEMBL1223002_active,CP3A4,Active,1,-11.0167,-10.88,-4.75,-10.598624555148543
Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1,CHEMBL287400_active,CP3A4,Active,1,-10.5476,-9.36,-2.6,-9.469045225227264
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CHEMBL270271_active,CP3A4,Active,1,-8.2298,-7.07,-1.98,-7.461535561775995
CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C,CHEMBL180805_active,CP3A4,Active,1,-7.98856,-7.98,-3.56,-7.237269582126244
Clc1ccc(Cn2cc(-c3ccncc3)cn2)c(Cl)c1,CHEMBL271580_active,CP3A4,Active,1,-7.58374,-7.23,-4.23,-5.524828369270904
COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2,CHEMBL1089300_active,CP3A4,Active,1,-10.062,-9.34,-3.06,-10.5946450410324
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1,CHEMBL427267_active,CP3A4,Active,1,-8.74678,6.26,-3.9,-0.9137741105604068
NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1,CHEMBL240645_active,CP3A4,Active,1,-8.14886,-9.55,-1.81,-7.900237719014997
c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1,CHEMBL115876_active,CP3A4,Active,1,-5.94559,-7.5,-3.73,-5.634914697660986
c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1,CHEMBL212084_active,CP3A4,Active,1,-7.74934,-7.42,-2.03,-5.662459630160905
Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21,CHEMBL26678_active,CP3A4,Active,1,-10.4312,3.64,-2.4,-2.335884125165676
CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O,CHEMBL467187_active,CP3A4,Active,1,-9.42219,-8.4,-1.68,-8.362178503971236
COc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)c1,CHEMBL1097507_active,CP3A4,Active,1,-8.29998,-7.17,-2.1,-6.808657712196538
CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncco1,CHEMBL1081693_active,CP3A4,Active,1,-9.77859,-9.49,-3.45,-9.656346801368436
COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C,CHEMBL1097187_active,CP3A4,Active,1,-8.75499,-10.24,-3.52,-8.16623407921035
COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccncc5)cc4)CC3)C2=O)c1,CHEMBL266738_active,CP3A4,Active,1,-11.1769,-10.75,-3.79,-9.216540370679706
CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL248880_active,CP3A4,Active,1,-11.6022,-9.39,-2.65,-9.296198950308325
O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1,CHEMBL401122_active,CP3A4,Active,1,-10.2874,-8.89,-3.1,-8.36377198686359
O=S(=O)(c1ccc(Cl)cc1)N1[C@H](C2CC2)CCC[C@@H]1C1(Cc2nc(CN3CCCC3)no2)CC1,CHEMBL254080_active,CP3A4,Active,1,-10.7919,-9.17,-2.68,-9.082818643890867
CN(Cc1noc(CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)n1)C(C)(C)CO,CHEMBL252404_active,CP3A4,Active,1,-11.016,-8.76,-4.41,-9.54086267977726
CC[C@@H]1CCC[C@H](C2(Cc3nc(CN(C)C(C)(C)CO)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252001_active,CP3A4,Active,1,-11.3609,-8.75,-2.41,-9.821307348370022
CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252211_active,CP3A4,Active,1,-9.10169,-8.88,-1.76,-8.690271372694294
Cc1cc2cc(N/C(=N\C(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL567904_active,CP3A4,Active,1,-9.72592,-11.3,-1.62,-9.032895893071338
O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,CHEMBL230964_active,CP3A4,Active,1,-10.839,-8.72,-2.02,-10.11724633438747
CC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12,CHEMBL271864_active,CP3A4,Active,1,-11.0328,-11.06,-3.92,-9.445952090024557
Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1,CHEMBL549534_active,CP3A4,Active,1,-10.7612,12.25,-2.81,0.4990457684280861
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)N=Nc1c(O)[nH]c2ccccc12,CHEMBL371708_active,CP3A4,Active,1,-13.0506,-10.26,-2.43,-10.220173518322676
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CHEMBL17157_active,CP3A4,Active,1,-11.6522,-9.88,-2.61,-11.820691839622445
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F,CHEMBL480016_active,CP3A4,Active,1,-8.56792,-9.25,-1.35,-7.686087223858968
CC(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,CHEMBL549930_active,CP3A4,Active,1,-8.82456,-9.21,-3.0,-7.225895838959321
c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1,CHEMBL113227_active,CP3A4,Active,1,-6.17416,-7.66,-3.13,-5.6555827938534415
CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncc[nH]1,CHEMBL1079712_active,CP3A4,Active,1,-9.83968,-9.36,-4.53,-9.759006603551498
CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1,CHEMBL519680_active,CP3A4,Active,1,-9.00006,-10.07,-2.92,-8.001298294954198
Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O,CHEMBL526081_active,CP3A4,Active,1,-9.44948,-9.38,-2.02,-6.722191871154503
Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1,CHEMBL231620_active,CP3A4,Active,1,-9.52143,13.83,-3.48,1.808170995705336
COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1,CHEMBL487569_active,CP3A4,Active,1,-7.66184,-8.44,-3.37,-7.716515637613472
CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,CHEMBL393941_active,CP3A4,Active,1,-10.9139,-9.95,-1.54,-9.773939388568069
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL240070_active,CP3A4,Active,1,-10.822,-8.98,-1.64,-9.60789796408689
FC(F)(F)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1,CHEMBL595154_active,CP3A4,Active,1,-7.49106,-8.55,-0.84,-6.616551702472624
Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL596290_active,CP3A4,Active,1,-9.75589,-9.76,-2.92,-9.493143451910292
CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1,CHEMBL407708_active,CP3A4,Active,1,-10.4339,-9.01,-2.42,-8.055826615410387
O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1,CHEMBL376487_active,CP3A4,Active,1,-11.2529,-9.52,-3.55,-8.888137465465796
O=c1ccc(Cc2cc(Oc3cccc(Cl)c3)c3occc3c2)n[nH]1,CHEMBL513868_active,CP3A4,Active,1,-7.64327,-11.47,-3.42,-7.366746885441844
c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1,CHEMBL262968_active,CP3A4,Active,1,-6.31655,-7.92,-1.43,-5.999320259210013
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,CHEMBL1484_active,CP3A4,Active,1,-8.80705,-9.22,-2.84,-8.602166163609262
O=S(=O)(Nc1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1,CHEMBL1169994_active,CP3A4,Active,1,-10.7913,-8.7,-3.69,-7.940004858496131
C[C@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1,CHEMBL522964_active,CP3A4,Active,1,-9.66903,-8.89,-4.03,-7.6959109447387695
CCOc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc2c1OCO2,CHEMBL480295_active,CP3A4,Active,1,-7.50223,-8.22,-1.78,-6.661607789641246
C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C1CCCCC1,CHEMBL207411_active,CP3A4,Active,1,-8.70558,-9.94,-2.52,-8.355316468160225
Cc1cc(N2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL1094458_active,CP3A4,Active,1,-12.0593,-9.84,-4.58,-10.400316599843867
Nn1nnc2ccccc21,CHEMBL101168_active,CP3A4,Active,1,-4.46398,-6.27,-2.22,-2.2133087449578803
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1,CHEMBL372416_active,CP3A4,Active,1,-12.3761,-9.53,-3.54,-10.38884470364125
CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1,CHEMBL1172847_active,CP3A4,Active,1,-8.45251,-8.58,-1.21,-6.705418618339389
CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1,CHEMBL1098230_active,CP3A4,Active,1,-7.2515,-7.41,-2.09,-5.288659263426174
COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1,CHEMBL402813_active,CP3A4,Active,1,-11.7048,-10.16,-1.32,-10.832301867990855
Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,CHEMBL464245_active,CP3A4,Active,1,-7.81289,-9.28,-3.67,-7.923837621793036
C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1,CHEMBL479418_active,CP3A4,Active,1,-9.52403,-2.74,-3.21,-5.542565762243891
Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O,CHEMBL570596_active,CP3A4,Active,1,-7.95951,-7.93,-2.89,-5.714241131330684
O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4c(c3)OCO4)n2)s1,CHEMBL217716_active,CP3A4,Active,1,-8.45911,-8.93,-1.72,-7.532702156593789
Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1,CHEMBL1172882_active,CP3A4,Active,1,-7.30905,-8.43,-6.31,-5.821376649743726
Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL1159655_active,CP3A4,Active,1,-12.6215,-10.81,-3.68,-11.098544037414513
Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc3ccccc13)cc(=O)n2C,CHEMBL470996_active,CP3A4,Active,1,-10.5286,-12.56,-3.28,-9.48007541198439
O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cncn1)c1ccccc1,CHEMBL557262_active,CP3A4,Active,1,-9.87225,-11.54,-3.81,-9.35103680060489
CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC,CHEMBL1096789_active,CP3A4,Active,1,-8.25675,-8.08,-3.17,-7.653746045847366
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O,CHEMBL80702_active,CP3A4,Active,1,-9.09578,11.03,-3.4,0.3847859226953844
O=C(c1cccc(Cl)c1)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12,CHEMBL446793_active,CP3A4,Active,1,-8.306,-9.39,-3.02,-7.07982407198053
c1ccc(COc2ccc(-n3ccnc3)cc2)nc1,CHEMBL112592_active,CP3A4,Active,1,-6.13829,-6.2,-2.71,-4.8203895309113785
O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,CHEMBL98745_active,CP3A4,Active,1,-7.94991,-9.09,-3.06,-4.129658392376957
Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O,CHEMBL522228_active,CP3A4,Active,1,-9.05127,-9.23,-3.0,-6.629807653732672
O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1,CHEMBL255460_active,CP3A4,Active,1,-10.1314,-3.46,-2.69,-4.329103513897811
NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1,CHEMBL246970_active,CP3A4,Active,1,-9.12834,-9.12,-3.29,-8.267934418467503
CC[C@@H]1CCC[C@H](C2(Cc3nc(CN4CCCC4)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252200_active,CP3A4,Active,1,-10.6611,-9.29,-4.27,-8.146564151528409
Cc1nc2c3c(c(-n4cncn4)cn2c1C)CC[C@@H](c1ccccc1)N3,CHEMBL498252_active,CP3A4,Active,1,-7.2801,-7.97,-3.65,-5.638890500677207
Cc1cc2c(F)c(Oc3ncnn4cc(OCCC5CCN(C)CC5)c(C)c34)ccc2[nH]1,CHEMBL206145_active,CP3A4,Active,1,-9.14347,-8.82,-2.39,-7.881702118210736
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL266564_active,CP3A4,Active,1,-11.1166,-13.41,-3.87,-10.96156275014531
Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO,CHEMBL500157_active,CP3A4,Active,1,-10.0194,-9.27,-2.34,-7.573457868030661
Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL230309_active,CP3A4,Active,1,-7.88506,-10.19,-3.3,-7.926025752046772
O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1,CHEMBL402520_active,CP3A4,Active,1,-10.641,-10.17,-2.63,-9.222844480568147
CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1,CHEMBL1080603_active,CP3A4,Active,1,-11.7565,-9.88,-2.7,-11.228791878928757
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O,CHEMBL227356_active,CP3A4,Active,1,-10.5321,-9.27,-2.92,-8.423503621372948
Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1,CHEMBL539475_active,CP3A4,Active,1,-9.61822,-10.39,-2.56,-9.731534568690938
COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl,CHEMBL1215621_active,CP3A4,Active,1,-7.78168,-8.7,-1.87,-7.177121283233425
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc21,CHEMBL192850_active,CP3A4,Active,1,-8.36323,-9.13,-2.77,-7.430405162432847
CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1,CHEMBL207304_active,CP3A4,Active,1,-9.23978,-8.61,-1.94,-7.323382240146016
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC,CHEMBL469916_active,CP3A4,Active,1,-10.2756,-9.03,-2.55,-9.185729946612106
Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1,CHEMBL456379_active,CP3A4,Active,1,-7.82482,-7.42,-1.45,-5.544603147750037
CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1,CHEMBL1080046_active,CP3A4,Active,1,-9.99834,-9.66,-2.9,-7.913269023336248
CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1,CHEMBL252240_active,CP3A4,Active,1,-10.2673,-10.0,-3.54,-9.379770380745365
COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1,CHEMBL271240_active,CP3A4,Active,1,-10.3377,-10.59,-2.5,-9.564535054980064
CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21,CHEMBL253883_active,CP3A4,Active,1,-9.56214,-9.41,-2.89,-9.596523764340786
CCCCOc1ccc(-c2c[nH]cn2)cc1,CHEMBL151170_active,CP3A4,Active,1,-5.86726,-6.23,-3.48,-4.6017535425731175
CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1,CHEMBL465289_active,CP3A4,Active,1,-9.5081,-10.32,-2.04,-8.847817244190344
Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL565383_active,CP3A4,Active,1,-9.50419,-10.22,-2.14,-9.07656304757754
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,CHEMBL274189_active,CP3A4,Active,1,-7.18199,-7.23,-1.17,-7.661696082419002
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1,CHEMBL254497_active,CP3A4,Active,1,-10.109,-10.54,-2.15,-9.38746130552042
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F,CHEMBL252632_active,CP3A4,Active,1,-9.02562,-9.34,-4.1,-8.569894846292184
O=c1[nH]nc(-c2ccccc2)c(=S)n1-c1ccc(F)c(Cl)c1,C03846921_decoy,CP3A4,Decoy,0,-7.49405,-9.3,-2.72,-6.275464976047244
CC1CCC(=NNC(=O)c2ccc(Br)o2)CC1,C00368525_decoy,CP3A4,Decoy,0,-7.32572,-7.03,-3.21,-4.852416075458322
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(F)c(F)c1,C04384876_decoy,CP3A4,Decoy,0,-6.3266,-7.78,-2.64,-5.407576357359512
C/C(=N\NC(=O)c1ccco1)c1ccc(Br)cc1,C04996204_decoy,CP3A4,Decoy,0,-6.6457,-7.22,-2.15,-5.199649119481856
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@H](O)C[C@H]4[C@@H]3CC[C@@]21C,C05227511_decoy,CP3A4,Decoy,0,-9.24514,-9.04,-1.61,-6.662758131304569
O=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCCO2,C05556938_decoy,CP3A4,Decoy,0,-6.88805,-8.46,-4.08,-6.120617621679174
Cc1c(Br)c(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)nn1C,C06526729_decoy,CP3A4,Decoy,0,-7.83271,-6.88,-2.55,-5.754843218306602
C[C@@H]1CCc2sc(C(=O)N/N=C/c3ccncc3)cc2C1,C03389185_decoy,CP3A4,Decoy,0,-7.97381,-7.33,-1.51,-5.385111304402195
O=C(Nc1ncnc2c1CCC2)c1cccc(Br)c1,C09202440_decoy,CP3A4,Decoy,0,-6.92972,-7.86,-1.93,-5.80383742359516
O=C1C[C@H](c2ccccc2O)Cc2c1cnn2-c1ccccc1,C10156797_decoy,CP3A4,Decoy,0,-6.53746,-8.94,-2.35,-5.71883762197332
Cc1cnc(NC(=O)c2c3c(nc4ccccc24)CCC3)s1,C14662393_decoy,CP3A4,Decoy,0,-8.6393,-8.72,-2.12,-6.191594329892533
N#Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1,C16129061_decoy,CP3A4,Decoy,0,-7.0021,-7.85,-2.33,-5.776061212347183
Cc1cc(-c2csc3[nH]c([C@H](C)Cl)nc(=O)c23)c(C)o1,C20594227_decoy,CP3A4,Decoy,0,-7.9613,-6.56,-2.03,-5.286268556327086
C[C@H]1[C@@H](NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)CCC[C@@H]1C,C26686723_decoy,CP3A4,Decoy,0,-7.35449,-8.48,-1.39,-6.091418954739462
Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)[nH]c2c1C(=O)CCC2,C31110592_decoy,CP3A4,Decoy,0,-7.29091,-10.4,-1.85,-6.818508530652169
Cc1ccc(NC(=O)c2nn(C)cc2Cl)c(Br)c1,C32610441_decoy,CP3A4,Decoy,0,-8.32358,-6.13,-4.94,-5.124508202494462
O=C1O[C@H](C(=O)N[C@@H]2CCc3ccccc32)Cc2ccccc21,C32843561_decoy,CP3A4,Decoy,0,-7.43565,-8.67,-2.65,-7.91041172963283
O=C1COc2cc(C(=O)c3cccs3)c(Br)cc2N1,C35369646_decoy,CP3A4,Decoy,0,-8.25748,-6.31,-0.68,-4.805097554314575
N#Cc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1,C36922437_decoy,CP3A4,Decoy,0,-6.24049,-7.25,-3.89,-4.962880898322994
N#Cc1ccc(-n2nc(C(F)(F)F)c(CO)c2Cl)cc1,C37065047_decoy,CP3A4,Decoy,0,-6.72917,-6.32,-3.49,-4.848426592510674
Cc1ccc(NC(=O)c2ccc(Cl)nn2)c(Br)c1,C37651079_decoy,CP3A4,Decoy,0,-7.3356,-7.2,-2.03,-4.614912059253095
Cn1ncc(Br)c1C(=O)NC1C2CC3CC(C2)CC1C3,C00376123_decoy,CP3A4,Decoy,0,-8.12352,-7.14,-1.2,-6.242181249424629
Cc1nc(C)c(C(=O)Nc2nc3c(F)cc(F)cc3s2)s1,C36695610_decoy,CP3A4,Decoy,0,-8.40459,-7.94,-4.77,-5.594284833951724
CC1(C)[C@]2(C(=O)Nc3ccc(Cl)cn3)CC[C@@]1(C)C(=O)C2,C02549033_decoy,CP3A4,Decoy,0,-7.38906,-7.2,-5.04,-5.297127580880487
CC1(C)[C@@]2(C(=O)Nc3ccc(Cl)cn3)CC[C@]1(C)C(=O)C2,C00308339_decoy,CP3A4,Decoy,0,-6.90388,-8.43,-2.0,-5.892165493077286
CC(C)S(=O)(=O)[C@H]1CCC[C@]2(CCC[C@H](Cl)N2O)C1,C39523245_decoy,CP3A4,Decoy,0,-8.06674,-7.59,-2.11,-5.527698862239473
CCc1cccc2c1=[NH+]CC=2/C=C1\N=C([S-])N(CC)C1=O,C39556501_decoy,CP3A4,Decoy,0,-6.3272,-7.2,-1.81,-5.918609848296749
O=C(Nc1ccc(Br)cc1F)c1cnns1,C47410375_decoy,CP3A4,Decoy,0,-7.18148,-5.98,-1.99,-4.539188095291158
CN(Cc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)C2=O,C48880296_decoy,CP3A4,Decoy,0,-7.46356,-7.15,-1.82,-5.504826053155413
CC(C)(C)c1ncc(NC(=O)[C@]2(C)CC2(Cl)Cl)cn1,C49140619_decoy,CP3A4,Decoy,0,-6.92011,-5.71,-2.1,-4.028353925725691
O=c1[nH]c2ccccc2c(=O)n1CCc1ccc(Cl)s1,C49357273_decoy,CP3A4,Decoy,0,-7.21965,-7.99,-2.16,-5.146959838349396
COc1ccc(Cl)cc1-c1csc2c(=O)[nH]c(C)nc12,C49916894_decoy,CP3A4,Decoy,0,-7.61505,-8.29,-0.99,-6.0388752009112885
CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)CCN2,C50010259_decoy,CP3A4,Decoy,0,-6.94652,-8.63,-2.89,-6.046519989470937
Cc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(C)c1,C50227465_decoy,CP3A4,Decoy,0,-7.14472,-7.29,-4.09,-5.221824762652641
CN(C)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2,C19119246_decoy,CP3A4,Decoy,0,-7.83513,-8.68,-3.87,-6.016881447970359
CN(C)c1ccc([C@H]2Nc3cc(Cl)ccc3C(=O)N2C)cc1,C54440429_decoy,CP3A4,Decoy,0,-7.26949,-7.95,-1.55,-6.450280616388482
CCc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)cc1,C02783794_decoy,CP3A4,Decoy,0,-6.29846,-9.71,-3.84,-6.255020528799313
Cc1nc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cs1,C55491448_decoy,CP3A4,Decoy,0,-9.04986,-7.63,-2.99,-5.417108628266935
COC(=O)N/N=C/c1ccccc1I,C03574849_decoy,CP3A4,Decoy,0,-6.25334,-4.99,-2.19,-4.197195794713186
C[C@H](Cn1c([O-])c2ccccc2nc1=S)[NH+]1CCCCC1,C44351697_decoy,CP3A4,Decoy,0,-7.39657,-7.87,-2.07,-6.043015654713964
C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2ccc(O)cc2)S1,C59474371_decoy,CP3A4,Decoy,0,-8.45288,-7.64,-1.79,-5.876328533194484
O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2n1,C60515743_decoy,CP3A4,Decoy,0,-7.53447,-7.85,-2.07,-5.285580692731809
OCC#Cc1ccc(CSc2nnc3ccccn23)s1,C61407670_decoy,CP3A4,Decoy,0,-8.56052,-7.3,-2.63,-5.6234287886169225
OC1=Nc2c(ncn2-c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1,C36359267_decoy,CP3A4,Decoy,0,-8.00717,-10.27,-4.78,-5.945632719456013
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1,C42403520_decoy,CP3A4,Decoy,0,-7.51863,-7.66,-2.41,-6.938708431773115
O=C1C[C@@H](/C=C/C=C/c2ccc(Cl)cc2)C2=CN=N[C@@H]2N1,C65384088_decoy,CP3A4,Decoy,0,-8.13809,-7.3,-3.8,-6.375079018305488
Cc1cc(C)c([C@@H]2CC(=O)NCc3nc(N(C)C)sc32)cc1C,C65508766_decoy,CP3A4,Decoy,0,-8.67059,-7.81,-3.82,-5.882914017428296
CC(=O)NC1(C(=O)N(C)c2ccc(C)cc2C)CCCCC1,C65658091_decoy,CP3A4,Decoy,0,-6.75275,-7.39,-1.62,-6.388627891215201
O=C1C[C@@H](C(F)(F)F)c2cnn(-c3ccccc3Cl)c2N1,C66089609_decoy,CP3A4,Decoy,0,-6.26812,-7.87,-2.21,-5.436090840477226
C[C@H]1CCC[C@@]2(C1)Nc1ccccc1C(=O)N2C[C@@H]1CCCO1,C66131802_decoy,CP3A4,Decoy,0,-7.57679,-9.96,-0.83,-6.1978684115135545
N#CC(C#N)=C1C=C2C=C([NH+]3CCN(c4ccccc4)CC3)CC[C@@H]2CC1,C03185008_decoy,CP3A4,Decoy,0,-9.12414,-10.08,-0.45,-7.267293506959895
C[N+]1(C)CCC2(CC1)Oc1ccccc1[C@@H]1C=C(c3ccc4ccccc4c3)NN12,C01836326_decoy,CP3A4,Decoy,0,-8.73361,-11.68,-0.85,-7.198000728567829
Cc1sc2c(c1C)C[NH+](C1CCC(C)CC1)CN2C(=O)c1ccco1,C07002442_decoy,CP3A4,Decoy,0,-8.22472,-8.72,-2.29,-6.3016292729920815
O=C1C[C@H]([NH+]2CCCCC2)C(=O)N1c1ccc(I)cc1,C00811209_decoy,CP3A4,Decoy,0,-7.56352,-6.94,-0.75,-4.897572735675942
N#C[C@H]1C(S)=N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1ccc(F)cc1,C16477903_decoy,CP3A4,Decoy,0,-10.0748,-10.65,-2.53,-8.83926419391018
Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1,C17079382_decoy,CP3A4,Decoy,0,-9.20889,-9.15,-1.6,-7.095850994446483
O=S(=O)(c1cc(F)ccc1F)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1,C17081056_decoy,CP3A4,Decoy,0,-8.91174,-9.84,-1.37,-7.517099469617495
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C5CCCCC5)CC4)[C@H]3C[C@H]12,C20756208_decoy,CP3A4,Decoy,0,-9.57404,-9.83,-2.6,-8.173312145617444
CCC[C@]12CN3C[C@](CC)(C[NH+](C1)[C@@H]3c1c(C)n(C)c3ccccc13)C2=O,C27517135_decoy,CP3A4,Decoy,0,-8.79986,-8.23,-1.66,-7.724130403555332
Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC[NH+]3CCCCC3)n12,C32535280_decoy,CP3A4,Decoy,0,-8.05881,-8.88,-2.97,-6.8312068698436255
Cc1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(C(C)C)cc1Br,C32602031_decoy,CP3A4,Decoy,0,-8.1834,-7.61,-1.65,-6.084210810129462
CC(=O)[C@H]1[C@H](c2cccc(I)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=C[NH+]21,C00850142_decoy,CP3A4,Decoy,0,-8.79525,-10.37,-0.9,-7.454379039134333
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2[C@@H]2CCC[NH+]2C)s1,C33811584_decoy,CP3A4,Decoy,0,-8.66627,-9.13,-4.3,-6.699974793420026
C=C(C)C[NH+]1CCN(c2nc(SC)nc3sc4c(c23)CCC4)CC1,C34756998_decoy,CP3A4,Decoy,0,-9.52098,-7.08,-2.26,-6.602921599963141
CCn1cc(Br)cc1C(=O)N(C)C1CC[NH+](C(C)C)CC1,C37845081_decoy,CP3A4,Decoy,0,-7.44337,-6.32,-3.26,-6.014741033632122
O=C1C[C@H]([NH+]2CCSCC2)C(=O)N1c1cccc(Br)c1,C00705750_decoy,CP3A4,Decoy,0,-8.19136,-6.35,-1.19,-5.213108280799348
C[C@@H]1CCC[NH+](Cc2cn3c(-c4cccc(Br)c4)nnc3s2)C1,C04107094_decoy,CP3A4,Decoy,0,-8.8952,-9.17,-0.93,-6.863093728210575
N#CNc1snc(-c2ccccc2)[n+]1-c1ccc(Br)cc1,C37867870_decoy,CP3A4,Decoy,0,-8.3524,-7.33,-1.59,-7.382569578036885
S=C1N=[NH+][C@@H](c2ccccc2)N1/N=C/c1cccc(Br)c1,C38903318_decoy,CP3A4,Decoy,0,-8.74923,-7.27,-2.01,-6.838499865795666
CC(C)(C)c1ccc([C@H]2[NH+]=NC(=S)N2/N=C/c2ccccc2F)cc1,C38904149_decoy,CP3A4,Decoy,0,-8.23594,-9.23,-3.22,-7.198259960038724
Cc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C(=O)C(C)C)c1cccc(C)c1C)C=2,C38958832_decoy,CP3A4,Decoy,0,-7.45564,-9.14,-3.82,-8.508951773601177
Cc1ccc2c(c1)=[NH+]C(=O)[C@H](CN(C(=O)C(C)C)c1cccc(C)c1C)C=2,C38958833_decoy,CP3A4,Decoy,0,-7.66022,-8.87,-1.74,-8.033976801393132
Cc1ccccc1[C@@H]1[NH+]=NC(=S)N1/N=C/c1ccc(Cl)c(Cl)c1,C39000254_decoy,CP3A4,Decoy,0,-9.35023,-7.45,-3.13,-7.401699593185054
Cc1ccc2c(c1)=C[C@@H](CN(C(=O)C(C)(C)C)C1CCCCC1)C(=O)[NH+]=2,C39011857_decoy,CP3A4,Decoy,0,-7.6583,-8.69,-1.67,-6.771314439095475
CC(/C=N/N1C(=S)N=[NH+][C@H]1c1ccccc1Cl)=C\c1ccccc1,C39012714_decoy,CP3A4,Decoy,0,-10.1829,-9.0,-2.05,-9.368257961894887
Cc1ccc(CSC2=N[C@@H]3[NH+]=c4ccc(Br)cc4=C3N=N2)cc1,C39327581_decoy,CP3A4,Decoy,0,-8.65822,-8.83,-1.56,-5.474615396480114
C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\C1=c2ccccc2=[NH+]C1,C39923294_decoy,CP3A4,Decoy,0,-9.09644,-9.64,-2.54,-7.880653121697981
Cc1nc2cc(N3C(=O)[C@H]4C[C@@H]3C[NH+]4Cc3ccsc3)ccc2s1,C43609933_decoy,CP3A4,Decoy,0,-10.1183,-7.15,-3.37,-7.168559009355469
O=C(/C=C/c1ccc(I)o1)N1CC[NH+](C2CC2)CC1,C49388557_decoy,CP3A4,Decoy,0,-7.63784,-6.04,-2.48,-5.189090233632902
CCC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cccs3)=NN12,C51329954_decoy,CP3A4,Decoy,0,-8.20018,-9.59,-1.88,-7.228639016191792
O=S(=O)(c1ccc(Br)s1)N1CC[C@@H]([NH+]2CCCCC2)C1,C62983964_decoy,CP3A4,Decoy,0,-8.01086,-6.69,-1.12,-5.721473073439486
O=S(=O)(c1cccs1)N1CC[C@H]2[NH+]=c3ccc(Cl)cc3=C2C1,C63339518_decoy,CP3A4,Decoy,0,-7.87094,-7.32,-2.51,-5.758224261527328
CC(/C=N/N1C(=S)[NH+]=N[C@H]1c1ccc(Cl)cc1)=C\c1ccccc1,C38905927_decoy,CP3A4,Decoy,0,-9.34544,-8.74,-2.44,-6.183428331199473
Cc1ccc([C@H]2N=[NH+]C(=S)N2/N=C/c2ccc(Br)cc2)cc1,C38906176_decoy,CP3A4,Decoy,0,-7.98246,-6.88,-1.37,-5.80276216048542
Cc1ccc2c(c1)=C1S[C@H](C(=O)N3C[C@@H](C)C[C@H](C)C3)C=C1C(=O)[NH+]=2,C63490541_decoy,CP3A4,Decoy,0,-7.65838,-9.93,-0.98,-6.099732964696655
Cc1ccc2c(c1)=C1S[C@@H](C(=O)N(C)c3cccc(C(F)(F)F)c3)C=C1C(=O)[NH+]=2,C63494211_decoy,CP3A4,Decoy,0,-7.84256,-10.3,-4.36,-7.955162581935418
CCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1cc(C)ccc1C,C63494284_decoy,CP3A4,Decoy,0,-8.19922,-9.17,-2.32,-7.033251025086367
CCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1ccccc1,C63494349_decoy,CP3A4,Decoy,0,-8.08812,-8.63,-2.96,-7.070984993444231
Cc1cccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(Cl)cc2Cl)c1,C38936411_decoy,CP3A4,Decoy,0,-7.4737,-8.21,-2.76,-5.746746215017001
Cc1ccc(C)c(NC(=O)Cn2cc(-c3ccc(F)cc3)[n+]3c2CCC3)c1,C13758492_decoy,CP3A4,Decoy,0,-8.23425,-9.95,-3.32,-8.46004007875697
C[C@@H]1[C@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N12,C63980065_decoy,CP3A4,Decoy,0,-8.72891,-8.8,-2.87,-6.428072848194065
Cc1ccsc1/C=N/N1C(=S)[NH+]=N[C@H]1c1ccc(C(C)(C)C)cc1,C38994859_decoy,CP3A4,Decoy,0,-7.94633,-7.56,-1.37,-6.717492846302531
O=C(c1ccccn1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1c(F)cccc1Cl,C64061275_decoy,CP3A4,Decoy,0,-7.786,-9.77,-2.87,-6.983951472786696
Cc1ccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2cc(Br)ccc2F)cc1,C39007675_decoy,CP3A4,Decoy,0,-8.58646,-7.56,-4.38,-6.00362278666013
Fc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccc(C(F)(F)F)cc1,C39011910_decoy,CP3A4,Decoy,0,-7.57042,-7.96,-4.32,-6.2010766849281005
S=C1[NH+]=N[C@@H](c2cccc(Cl)c2)N1/N=C/c1ccccc1Br,C39012271_decoy,CP3A4,Decoy,0,-9.32206,-7.28,-2.1,-7.257190104600661
S=C1[NH+]=N[C@@H](c2ccc(Cl)cc2)N1/N=C/c1ccc(Br)s1,C39012589_decoy,CP3A4,Decoy,0,-9.34858,-7.04,-1.7,-6.630038223160638
CCc1cc(C(=O)N2CC=C(C3=c4cccnc4=[NH+]C3)CC2)sc1C,C64186035_decoy,CP3A4,Decoy,0,-6.19498,-9.69,-3.06,-5.967523361847478
CC1=c2ccccc2=[NH+][C@H]1c1c(-c2ccccc2)ncn1[C@H]1CCCOC1,C65398608_decoy,CP3A4,Decoy,0,-6.8957,-10.22,-2.62,-6.915949533455703
O=c1ccc(-c2ccccc2F)nn1C[NH+]1CC2C[C@@H]3CC1C[C@H](C2)C3,C66793255_decoy,CP3A4,Decoy,0,-7.69649,-10.16,-2.63,-6.838282924465091
CC1(C)O[C@H](N2N=C(Br)[C@@H]3C(=O)NC=[NH+][C@@H]32)C(C)(C)C(C)(C)C1(C)C,C03852670_decoy,CP3A4,Decoy,0,-8.92685,-8.42,-0.99,-6.529330344817269
CC1CCN(c2nnnc3c2sc2[nH+]c(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1,C04489244_decoy,CP3A4,Decoy,0,-10.2528,-9.78,-0.84,-7.239974398329517
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[NH+]4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@H]3C2=O)cc1,C02111929_decoy,CP3A4,Decoy,0,-8.92521,-11.16,-3.31,-6.604366743145822
COc1c(Br)cc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc1Br,C08429897_decoy,CP3A4,Decoy,0,-9.78372,-8.07,-3.1,-7.6100944420562975
Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[NH+]3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@]23C(=O)Nc2ccccc23)cc1,C08790522_decoy,CP3A4,Decoy,0,-8.85022,-12.12,-2.67,-7.681173575704492
Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[NH+]3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@]23C(=O)Nc2ccccc23)cc1,C08876707_decoy,CP3A4,Decoy,0,-9.34579,-11.48,-2.49,-7.929583994104307
Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1,C08971866_decoy,CP3A4,Decoy,0,-9.53466,-13.28,-1.24,-8.718277108971924
Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1,C08995004_decoy,CP3A4,Decoy,0,-9.18328,-12.2,-1.38,-9.515281506865144
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[NH+]21,C09013591_decoy,CP3A4,Decoy,0,-8.82698,-10.39,-1.77,-7.761049783037821
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,C09235489_decoy,CP3A4,Decoy,0,-8.63682,-10.77,-3.09,-7.011572942657696
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(Cl)cc(C)cc42)[NH+]2CCC[C@@H]32)cc1,C09242827_decoy,CP3A4,Decoy,0,-9.25909,-10.52,-1.53,-6.817869253371772
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[NH+]21,C09350771_decoy,CP3A4,Decoy,0,-7.96961,-10.3,-3.01,-7.056905398818365
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,C09498161_decoy,CP3A4,Decoy,0,-8.94337,-10.51,-1.23,-8.089065629789411
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,C09308316_decoy,CP3A4,Decoy,0,-8.4688,-11.27,-1.32,-6.965951660679044
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21,C09479035_decoy,CP3A4,Decoy,0,-8.44968,-9.99,-2.13,-6.845402710318985
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Cl)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21,C09357510_decoy,CP3A4,Decoy,0,-9.26538,-10.47,-1.39,-6.369353315090573
O=C1[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1,C09012098_decoy,CP3A4,Decoy,0,-8.57681,-11.53,-1.05,-7.286902496395449
CCC[C@@]12CN3C[C@@](C)(C[NH+](C1)[C@@]31C(=O)Nc3ccc(Br)cc31)C2=O,C19323307_decoy,CP3A4,Decoy,0,-8.33116,-8.34,-2.41,-6.753141060919134
Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,C16009639_decoy,CP3A4,Decoy,0,-8.80799,-10.03,-2.41,-6.799675940362629
Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,C16009846_decoy,CP3A4,Decoy,0,-8.55197,-10.71,-3.01,-7.6243495343133665
Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)C[NH+]([C@@H]1CCS(=O)(=O)C1)CO2,C32501375_decoy,CP3A4,Decoy,0,-8.20469,-10.91,-3.89,-6.621434961985869
CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CC[NH+](C)C[C@@H]12,C36056326_decoy,CP3A4,Decoy,0,-9.18924,-10.05,-1.58,-6.527286440573685
Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCc5[nH]c[nH+]c5C4)c(C)c3cc2c1C,C08765217_decoy,CP3A4,Decoy,0,-9.74227,-10.2,-3.89,-8.080270398348992
Cn1cc(Br)c(C(=O)/[NH+]=c2/ccc3c(C(F)(F)F)cc(O)oc-3c2)n1,C37858830_decoy,CP3A4,Decoy,0,-7.9575,-8.61,-3.01,-7.886445267357141
O=C1[NH+]=c2ccccc2=C1C=C1Nc2ccccc2C(=O)N1c1ccc(Br)cc1,C09046340_decoy,CP3A4,Decoy,0,-8.65035,-10.69,-2.77,-7.520815022758881
Brc1ccc([C@H]2C[C@H](c3ccc(I)cc3)[NH+]=C3N=NNN32)cc1,C02918628_decoy,CP3A4,Decoy,0,-9.51405,-8.31,-1.78,-6.962402803001274
CN1C(=O)NC(=O)[C@@]2(Cc3cc4ccccc4[nH+]c3N3[C@@H]4CC(C)(C)C[C@@](C)(C4)[C@H]32)C1=O,C36369717_decoy,CP3A4,Decoy,0,-9.19156,-12.95,-0.91,-5.813403765147269
CC(C)[C@]12CC[NH+]3C[C@](C)(CN(C1)[C@]31C(=O)Nc3ccc(Br)cc31)C2=O,C39951371_decoy,CP3A4,Decoy,0,-8.23715,-8.87,-0.51,-6.380729489725432
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCC[NH+]21,C35377221_decoy,CP3A4,Decoy,0,-9.77006,-10.72,-0.75,-6.912826798320275
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[NH+]4[C@@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c(Br)c1,C02450112_decoy,CP3A4,Decoy,0,-9.78908,-10.63,-1.08,-6.498852175872067
COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O,C35843306_decoy,CP3A4,Decoy,0,-9.99508,-3.94,-1.24,-4.759021507728671
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[NH+]21,C35843317_decoy,CP3A4,Decoy,0,-8.09151,-11.01,-1.49,-6.542371333073995
C[C@]12C[C@H](N3CCOCC3)[C@H](O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)[C@@H]([NH+]3CCCC3)C[C@@H]12,C56956133_decoy,CP3A4,Decoy,0,-11.5917,-3.76,-1.21,-1.9058996082949944
O=C1Nc2ccccc2[C@]12N/C(=N\C1=NC3=c4ccccc4=NC3=[NH+]1)N2c1ccccc1,C17091029_decoy,CP3A4,Decoy,0,-9.315,-11.28,-3.98,-8.184402518902324
Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1,C63137274_decoy,CP3A4,Decoy,0,-9.99361,-10.99,-4.31,-7.903483928470388
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCC1,C63138587_decoy,CP3A4,Decoy,0,-10.3635,-10.78,-3.29,-7.541653286535431
Cc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(C3CCCC3)CC(=O)N21,C63140868_decoy,CP3A4,Decoy,0,-8.57583,-10.48,-1.92,-7.293051362792018
CN1C(=O)/C(=C\[C@@H]2C=c3cc4c(cc3=[NH+]C2=O)OCO4)S/C1=N\c1nccs1,C39953174_decoy,CP3A4,Decoy,0,-7.56107,-8.52,-2.32,-5.25494045978319
CCOc1cc2c3c(c1)[C@@]1(NCCC4=c5ccccc5=[NH+][C@H]41)C(=O)N3C(C)(C)C=C2C,C63308215_decoy,CP3A4,Decoy,0,-10.1172,-8.22,-2.43,-5.375378471307276
Cc1ccc(/C=N/N2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4C3(C)C)C2=O)cc1,C63351570_decoy,CP3A4,Decoy,0,-8.08789,-10.68,-3.2,-7.144061641036567
Cc1ccc(N2CCN(C(=O)[C@@H]3C=C4C(=O)[NH+]=c5ccccc5=C4S3)C[C@@H]2C)cc1,C63479055_decoy,CP3A4,Decoy,0,-9.69733,-9.46,-2.01,-8.756874084081446
CN1C(=O)[C@@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@H](O)N(c2ccc(Cl)cc2)C1=O,C63479629_decoy,CP3A4,Decoy,0,-8.7801,-9.94,-3.48,-7.491726933584171
CC1CCC2(CC1)NC(=O)N([C@H]1C(=O)[NH+]=c3ccccc3=C1c1ccccc1)C2=O,C63820740_decoy,CP3A4,Decoy,0,-8.8383,-10.38,-3.92,-7.339741405847572
O=C(c1cn2ccsc2n1)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1C1CCCCC1,C64014820_decoy,CP3A4,Decoy,0,-8.79927,-9.99,-4.95,-7.537840277672361
Cc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)[C@@H]1C=CC(=O)N(C)N1,C64024235_decoy,CP3A4,Decoy,0,-8.29569,-9.46,-2.2,-8.296307581019464
Cc1ccc2nc(C(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c3ccccn3)cn2c1,C64040553_decoy,CP3A4,Decoy,0,-8.13148,-10.92,-2.27,-8.16162901435853
Cc1ccc2nc(C(=O)N3CCC4=c5ccccc5=[NH+][C@H]4[C@@H]3c3ccccn3)cn2c1,C64040555_decoy,CP3A4,Decoy,0,-8.73048,-10.2,-3.87,-8.423035067029833
O=C(c1cnc2ccccn2c1=O)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@H]1C1CCCCC1,C64053619_decoy,CP3A4,Decoy,0,-9.12358,24.74,-2.93,5.126134803005294
Cc1cccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cnc3ccccn3c2=O)c1,C64074250_decoy,CP3A4,Decoy,0,-9.02886,-10.59,-3.07,-8.943434098019948
CC1(C)CC(=O)C=C(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2F)O1,C64131542_decoy,CP3A4,Decoy,0,-8.29949,-9.33,-1.41,-6.946317830697433
CC1([C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)OCCO6)OCCO1,C04039597_decoy,CP3A4,Decoy,0,-9.65437,-9.76,-3.29,-6.474331836067854
O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,C04423776_decoy,CP3A4,Decoy,0,-9.33335,-9.99,-3.52,-7.112758301121433
O=CNc1c(Br)cc2c(c1Br)Cc1cc([N+](=O)[O-])ccc1-2,C01569596_decoy,CP3A4,Decoy,0,-7.6768,-7.05,-4.62,-5.773245162215716
O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ncc([N+](=O)[O-])s1,C04775813_decoy,CP3A4,Decoy,0,-8.9767,-7.1,-2.32,-6.232594546608939
Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br,C00710686_decoy,CP3A4,Decoy,0,-8.3832,13.91,-3.43,1.9481241515523648
O=C(c1ccco1)N1CCSC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2,C06705582_decoy,CP3A4,Decoy,0,-9.48476,-9.36,-1.87,-8.701229039222076
Brc1ccc(-c2nn3c([C@@H]4COc5ccccc5O4)nnc3s2)cc1,C01016521_decoy,CP3A4,Decoy,0,-9.35842,-8.98,-2.58,-5.545227011129537
Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)sc1C,C01119608_decoy,CP3A4,Decoy,0,-8.55659,-10.32,-2.3,-6.763578749432587
c1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1,C09109293_decoy,CP3A4,Decoy,0,-9.29207,-11.41,-3.43,-8.572813047361873
Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)c1,C09159929_decoy,CP3A4,Decoy,0,-8.71669,-11.07,-2.57,-7.032109060304126
Cn1c(=O)c2c(-c3ccc(Br)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccco1)OCC3,C09530839_decoy,CP3A4,Decoy,0,-9.29069,-9.07,-1.94,-6.962127067745136
Cc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1,C11614344_decoy,CP3A4,Decoy,0,-8.67952,3.22,-4.36,-1.6965546526980706
Brc1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)o1,C02453505_decoy,CP3A4,Decoy,0,-8.46786,-8.87,-2.63,-5.370778059206978
CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc2c(c1)OCCO2,C12618442_decoy,CP3A4,Decoy,0,-9.79586,-10.82,-2.69,-7.03593117054545
O=c1/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)sc2nc3cc(Br)cnc3n12,C13080840_decoy,CP3A4,Decoy,0,-6.22729,-8.05,-1.98,-4.99642578571233
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC1(OCCO1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1,C13408341_decoy,CP3A4,Decoy,0,-9.9873,-10.1,-0.91,-7.099566382439021
O=c1c2c3c(sc2ncn1Cc1nc2c4c5c(sc4ncn2n1)CCC5)CCCC3,C02788826_decoy,CP3A4,Decoy,0,-11.2524,-9.94,-3.52,-9.042909753854817
Cn1ncc(Br)c1-c1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4,C02798122_decoy,CP3A4,Decoy,0,-10.3866,-8.87,-3.03,-7.209348840740419
Cc1ccc(C2=NN=C(c3ccc(Br)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1,C15106181_decoy,CP3A4,Decoy,0,-8.73292,-9.69,-3.59,-11.381875514341251
CC[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]2C(=O)Oc3ccc(Br)cc3[C@H]21,C15305220_decoy,CP3A4,Decoy,0,-8.52457,-8.26,-4.47,-7.542926074677526
Cc1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)cc1C,C03206796_decoy,CP3A4,Decoy,0,-7.6183,-8.88,-2.14,-7.352595643181536
O=C(c1cc2ccccc2o1)n1c(=S)[nH]c2ccc(I)cc2c1=O,C20533937_decoy,CP3A4,Decoy,0,-6.937,-7.81,-5.9,-5.671627056584902
Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Br)cc2)cc1,C26507162_decoy,CP3A4,Decoy,0,-8.17855,-10.98,-3.16,-6.650147249517173
CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@H]3O[C@@H](C)C(=O)[C@]2(Cl)[C@@H]31,C31162438_decoy,CP3A4,Decoy,0,-10.278,-11.15,-1.93,-5.307156612573957
O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1ncccn1,C02345473_decoy,CP3A4,Decoy,0,-8.44055,-10.31,-2.36,-7.392927542834921
O=C1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@@H]2c3ccccc3CCN12,C36108733_decoy,CP3A4,Decoy,0,-8.67668,-8.2,-3.87,-6.360692024766244
CCO[C@@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@H]4C(=O)C[C@@]32C)O1,C04612038_decoy,CP3A4,Decoy,0,-8.95729,-10.72,-3.21,-7.029156060764568
CC[C@]12CCCN3CCc4c(n(c5ccc(Br)cc45)C(=O)/C(=N/O)C1)[C@@H]32,C17174974_decoy,CP3A4,Decoy,0,-10.535,-8.74,-1.93,-5.934685267477035
Cc1ccc([C@@H]2SC3=NC(=O)S[C@@H]3[C@@H]3c4cc(Br)ccc4OC(=O)[C@H]32)o1,C39352344_decoy,CP3A4,Decoy,0,-9.11104,-9.25,-2.68,-5.905598190040879
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5SC6=NC(=O)S[C@@H]6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1,C39357665_decoy,CP3A4,Decoy,0,-10.3195,-11.45,-2.39,-8.144658823772616
Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H]2[C@@H]4SC3=NC(=O)S[C@@H]3[C@H]2c2cccs2)cc1,C39361301_decoy,CP3A4,Decoy,0,-11.4657,8.22,-3.96,-1.3082094725397446
CS[C@@H]1CC(=O)c2c(c3ncc(Br)cc3c(=O)n2I)N1,C39450065_decoy,CP3A4,Decoy,0,-8.69746,-7.29,-2.58,-5.558496839077512
CSn1c2c(c3ncc(I)cc3c1=O)N[C@@H](Cl)CC2=O,C39450981_decoy,CP3A4,Decoy,0,-8.61096,-6.98,-4.02,-5.015983332906875
O=C1C[C@@H](I)Nc2c1n(Br)c(=O)c1cc(Br)cnc21,C39451634_decoy,CP3A4,Decoy,0,-9.30892,-6.75,-2.58,-4.315831912678624
CS[C@H]1CC(=O)c2c(c3nc4cccc(I)c4cc3c(=O)n2F)N1,C39453165_decoy,CP3A4,Decoy,0,-7.77883,-8.57,-0.81,-5.741544184592582
O=C1C[C@H](Br)Nc2c1n(Br)c(=O)c1cc3c(Br)cccc3nc21,C39454208_decoy,CP3A4,Decoy,0,-9.19834,-8.06,-2.08,-4.823886595422334
CN1c2ncnc(Cl)c2/N=C(\Br)Cc2cc(Br)cc(O)c21,C39480261_decoy,CP3A4,Decoy,0,-9.26044,-8.46,-3.53,-4.291112106147018
CSc1cc(I)cc2c1N(C)c1ncnc(Cl)c1/N=C(\O)C2,C39480323_decoy,CP3A4,Decoy,0,-9.83513,-7.33,-3.46,-6.212581810236969
Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1cc(C)on1)C3=O,C40014996_decoy,CP3A4,Decoy,0,-8.63399,-9.73,-2.24,-6.731835794852626
Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(Br)c1,C40057337_decoy,CP3A4,Decoy,0,-8.69526,14.02,-4.04,1.695698305052645
Cc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@H]42)cc1,C43729470_decoy,CP3A4,Decoy,0,-10.0243,-10.26,-2.8,-8.673183139608753
O=C1C[C@]2(CC(c3cccc(Br)n3)=NO2)C(=O)N1c1ccc2ccccc2c1,C44903508_decoy,CP3A4,Decoy,0,-9.62967,-10.11,-2.11,-6.62172286072486
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)[C@@H]21,C47145226_decoy,CP3A4,Decoy,0,-9.53107,25.69,-2.47,5.746414025760984
Clc1ccccc1[C@@H]1Oc2ccccc2C2=Nc3ncnn3[C@H](c3cccnc3)[C@@H]21,C49937442_decoy,CP3A4,Decoy,0,-8.06007,-11.06,-3.6,-7.443387496952216
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1,C17748052_decoy,CP3A4,Decoy,0,-7.89715,-3.05,-3.73,-3.774815433986204
Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1,C16292824_decoy,CP3A4,Decoy,0,-9.02947,-10.57,-2.43,-7.910224022457087
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1,C07718480_decoy,CP3A4,Decoy,0,-9.63236,-12.94,-1.57,-14.3642519341629
Cn1c(=O)c2c(nc(Cl)n2Cc2cn3cc(Cl)cc(Cl)c3n2)n(C)c1=O,C60333896_decoy,CP3A4,Decoy,0,-9.38455,-8.43,-2.77,-6.540517178228103
Cc1c2c(cc3c1O/C(=C\c1ccccc1Br)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2,C41587648_decoy,CP3A4,Decoy,0,-9.50749,-10.8,-1.75,-7.384198014311976
Cc1cc2c(c3c1C(=O)/C(=C/c1cccc(Br)c1)O3)CN([C@H]1CCS(=O)(=O)C1)CO2,C41647529_decoy,CP3A4,Decoy,0,-9.57037,-10.18,-3.0,-7.286592868074434
O=c1c2ccccc2nc2n1CC/C2=C\[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1,C04817227_decoy,CP3A4,Decoy,0,-7.85491,-8.58,-2.46,-6.107290645381365
Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3Sc4ccc([N+](=O)[O-])cc4[C@@H]2[NH+]3C)cc1,C01445624_decoy,CP3A4,Decoy,0,-9.17889,-11.07,-3.23,-7.438133534887627
S=c1n(C[NH+]2CCC(c3nc4ccccc4s3)CC2)nc2n1CCCCC2,C07141956_decoy,CP3A4,Decoy,0,-9.31363,-8.96,-1.61,-7.311411476769748
C[NH+]1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc1O2,C08375743_decoy,CP3A4,Decoy,0,-9.2182,-11.67,-1.72,-8.568866521751099
Cc1ccc(-n2cnc3c(sc4[nH+]c(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1,C09216445_decoy,CP3A4,Decoy,0,-10.0824,-9.9,-4.43,-7.243556780602043
O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12,C09281823_decoy,CP3A4,Decoy,0,-8.83384,-11.03,-2.86,-8.370820402754424
N#Cc1c(Cl)[nH+]c(N2CCOCCOCCOCCOCC2)c(Cl)c1Cl,C09660156_decoy,CP3A4,Decoy,0,-7.89061,-7.83,-2.94,-5.175037487847025
CC1=NN(CC[NH+]2C[C@@H](C)C[C@H](C)C2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C,C10108914_decoy,CP3A4,Decoy,0,-8.60447,-8.6,-2.11,-6.507446059015338
Cc1c(C)c2c(OCC(=O)N3CC[NH+](C)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,C12898422_decoy,CP3A4,Decoy,0,-8.53451,-9.59,-2.56,-6.684907169378014
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH+]1CCC3(C=Cc4ccccc43)CC1)C2,C14538344_decoy,CP3A4,Decoy,0,-10.2773,-12.87,-2.1,-13.230522955724563
O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,C16400410_decoy,CP3A4,Decoy,0,-9.8359,0.86,-4.29,-3.0487339639125794
C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)CC1,C20754363_decoy,CP3A4,Decoy,0,-9.38224,-10.25,-1.84,-7.874385647804801
O=[N+]([O-])c1ccc2c(c1)[N+]1=C(c3ccccc3)C[C@H](c3ccccc3)[C@H]3CCCC[C@]31N2,C20791177_decoy,CP3A4,Decoy,0,-7.0871,-11.56,-3.09,-7.129033614270298
O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[NH+]12,C15990064_decoy,CP3A4,Decoy,0,-8.60011,-10.0,-2.57,-8.748224789666299
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](C)CC3)nc12,C01464559_decoy,CP3A4,Decoy,0,-9.68824,-7.85,-1.79,-7.170368933330895
O=C1C[C@H]([NH+]2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2)C(=O)N1c1cccc(F)c1,C30874389_decoy,CP3A4,Decoy,0,-9.80587,-10.12,-3.44,-8.597370945423505
C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4cccc[nH+]4)C[C@H]23)C[C@@H](C)O1,C35894602_decoy,CP3A4,Decoy,0,-8.62143,-10.1,-2.33,-8.257557200297768
CN1CCN(/C=[NH+]/C2=C(C#N)[C@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1,C13137058_decoy,CP3A4,Decoy,0,-9.13249,-9.37,-3.51,-7.873373296832235
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CC[NH+](C3CCCCC3)CC1)C2=O,C19367646_decoy,CP3A4,Decoy,0,-9.50164,-9.68,-0.96,-7.365076461382093
COc1cc2c(cc1OC)[C@H]([C@@H]1C=c3ccc(C)c(C)c3=[NH+]C1=O)N(C(=O)N1CCOCC1)CC2,C40010901_decoy,CP3A4,Decoy,0,-9.1408,-10.12,-2.83,-9.015826402459975
COc1cc2c(cc1OC)[C@@H]([C@H]1C=c3cc(C)c(C)cc3=[NH+]C1=O)N(C(=O)N1CCOCC1)CC2,C40010902_decoy,CP3A4,Decoy,0,-8.80469,-10.53,-1.56,-8.093284351143598
C[C@@H]1CCc2c(c(S)s/c(=[NH+]\S(=O)(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1,C41017585_decoy,CP3A4,Decoy,0,-10.9777,-9.0,-3.6,-8.278803841240222
COc1cc2c(cc1O)CC[NH+](C[C@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]31)[C@@H]2C,C43735801_decoy,CP3A4,Decoy,0,-9.25756,-10.14,-3.15,-7.593666325713712
Cc1ccn(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)/c(=[NH+]/C2CCCCC2)c1,C45766493_decoy,CP3A4,Decoy,0,-8.38705,-8.67,-2.84,-6.974727513937933
Fc1ccc([C@@H]2C3=C(N=C4[NH+]=CNN42)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1,C00635830_decoy,CP3A4,Decoy,0,-9.67774,-11.43,-3.61,-8.612396457797981
Cc1ccc(N2C(=O)C[C@@H](N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)C2=O)cc1,C19889697_decoy,CP3A4,Decoy,0,-9.0553,-9.99,-3.05,-8.30332573258038
CC[C@@H](C)N1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)C1=O,C63141133_decoy,CP3A4,Decoy,0,-8.01437,-11.14,-1.93,-7.387809607008807
COc1ccc2c(c1)=C1CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)C[C@H]1[NH+]=2,C63340007_decoy,CP3A4,Decoy,0,-8.84945,-9.19,-1.72,-7.1132300759321785
Cc1ccccc1/C=N/N1CC(=O)N2[C@H](c3ccccc3)[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O,C63351421_decoy,CP3A4,Decoy,0,-8.95742,-11.54,-3.23,-8.308113852412315
C=CCN1CC(=O)N2C[C@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O,C63362813_decoy,CP3A4,Decoy,0,-8.98916,-10.08,-1.93,-7.396484764248634
C[C@]12C(=O)N(C3CC3)CC(=O)N1C[C@@H](c1ccccc1Cl)C1=c3ccccc3=[NH+][C@H]12,C63362958_decoy,CP3A4,Decoy,0,-8.428,-10.19,-2.68,-7.3894004245675555
C[C@]12C(=O)N(C3CC3)CC(=O)N1C[C@H](c1ccccc1Cl)C1=c3ccccc3=[NH+][C@@H]12,C63362959_decoy,CP3A4,Decoy,0,-9.39998,-9.12,-2.15,-7.370256795979375
N#C[C@@H]1C=C2[NH+]=c3ccccc3=C2N(c2ccc([N+](=O)[O-])cc2)/C1=N/c1ccccc1,C63426941_decoy,CP3A4,Decoy,0,-7.95208,-10.1,-2.43,-7.241885904458867
Cc1cccc(N2CCN(C(=O)[C@@H]3C=C4C(=O)[NH+]=c5ccc(C)cc5=C4S3)C[C@@H]2C)c1,C63494318_decoy,CP3A4,Decoy,0,-8.89542,-10.49,-1.63,-10.589103490737756
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccccc1,C63503372_decoy,CP3A4,Decoy,0,-7.70715,-9.66,-3.36,-7.417531918146398
O=[N+]([O-])c1cccc([C@H]2NC[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@@H]32)c1,C63780577_decoy,CP3A4,Decoy,0,-7.75492,-11.43,-4.07,-7.068709800391339
O=[N+]([O-])c1cccc([C@H]2NC[C@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@@H]32)c1,C63780579_decoy,CP3A4,Decoy,0,-8.77411,-9.85,-1.5,-8.176776450964985
C[C@]12CN3C[C@](C)(C[NH+](C1)[C@H]3c1ccc3c(c1)OCO3)C2/N=C/C1=C[C@H]2N=CC=C2C=C1,C63781572_decoy,CP3A4,Decoy,0,-10.2922,-9.51,-3.12,-7.183638202531437
C[C@]12CN3C[C@](C)(C[NH+](C1)[C@H]3c1ccc3c(c1)OCO3)C2/N=C/C1=CC=C[C@@H]2N=CC=C12,C63785050_decoy,CP3A4,Decoy,0,-9.96649,-9.83,-2.46,-7.287485043230573
Oc1ccc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1ccccc1Br,C38984858_decoy,CP3A4,Decoy,0,-9.16327,-10.37,-2.36,-7.171687816299943
O=C(c1ccc2cccc(F)c2n1)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1ccccn1,C64015407_decoy,CP3A4,Decoy,0,-9.37415,-11.74,-2.11,-10.118460972490285
CC(C)(O)C#Cc1cccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccccn2)c1,C64053256_decoy,CP3A4,Decoy,0,-9.60212,-9.24,-3.55,-6.906625226205517
O=C([C@H]1CCCN(C(=O)[C@H]2CC=CS2)C1)N1CCC(C2=c3ccccc3=[NH+]C2)CC1,C64057917_decoy,CP3A4,Decoy,0,-9.30964,11.07,-1.81,0.7329897175291202
COc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1cc2ccccc2oc1=O,C64074484_decoy,CP3A4,Decoy,0,-8.63824,-11.63,-3.58,-9.62040803179008
CC1=CC=CN2CC(CN3CCN(C(=O)[C@H]4[NH+]=c5ccc(Cl)cc5=C4C)CCC3=O)=N[C@@H]12,C64131674_decoy,CP3A4,Decoy,0,-8.69445,-9.55,-2.96,-7.443569985749426
CC1=c2ccccc2=[NH+][C@H]1C(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1,C64541525_decoy,CP3A4,Decoy,0,-8.44957,-9.3,-2.08,-7.653570476322798
O=C(c1ccccc1-n1cccn1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccccn1,C64622442_decoy,CP3A4,Decoy,0,-8.6328,-10.98,-2.83,-8.079374647075603
COc1ccccc1NC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccccc1F,C64622792_decoy,CP3A4,Decoy,0,-7.97654,-9.76,-3.7,-7.809285038508753
COc1ccccc1NC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1ccccc1F,C64622793_decoy,CP3A4,Decoy,0,-8.1778,-9.9,-3.36,-7.802281590382505
Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2cccc(Cl)c2F)n1,C67296788_decoy,CP3A4,Decoy,0,-8.406,-11.07,-3.18,-7.612885890857346
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4C[C@H]([NH+]5CCCCC5)C(=O)[C@@]4(C)CC[C@@H]32)C1,C04029151_decoy,CP3A4,Decoy,0,-10.0685,-9.49,-1.15,-7.672345480544541
O=C1[C@@H]([NH+]2CCOCC2)[C@@H](Cl)C(=O)C(Cl)(Cl)C1(Cl)Cl,C03331621_decoy,CP3A4,Decoy,0,-8.75293,-6.31,-2.44,-5.10849735356967
C[C@H]1CCCC[NH+]1Cc1cn2c(-c3cccc(Br)c3)nnc2s1,C02467001_decoy,CP3A4,Decoy,0,-9.09328,-9.1,-2.08,-6.861274810017149
CC(C)[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12,C04899179_decoy,CP3A4,Decoy,0,-9.22399,-9.7,-4.86,-7.063322673714922
C[NH+]1CCN(P2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CC1,C03235335_decoy,CP3A4,Decoy,0,-6.68331,9.07,-2.14,0.7872200221457228
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@H]12,C03999578_decoy,CP3A4,Decoy,0,-10.0458,-10.13,-1.77,-7.804622701958495
Cc1ccccc1C[NH+](C)Cn1nc2c(Cl)cc(Cl)cn2c1=S,C03387579_decoy,CP3A4,Decoy,0,-8.39632,-7.92,-2.94,-6.656972730622339
CCn1c(-c2ccccc2)nn(C[NH+]2CCc3sccc3[C@H]2C)c1=S,C08187236_decoy,CP3A4,Decoy,0,-8.5189,-7.93,-4.46,-6.487276742786531
O=c1cc(C[NH+]2CCc3sccc3[C@@H]2c2ccccc2)nc2sccn12,C08323792_decoy,CP3A4,Decoy,0,-7.96931,-8.14,-2.47,-5.7160355882785545
O=C1C[C@@H]([NH+]2CCc3ccccc3C2)C(=O)N1c1ccc(Br)cc1,C00847580_decoy,CP3A4,Decoy,0,-8.50283,-7.73,-1.29,-6.359328916239292
C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12,C00934778_decoy,CP3A4,Decoy,0,-8.44852,-10.36,-1.4,-7.171216405781296
CN1CCc2c1[nH+]c1ccccc1c2/N=C1\CCCN1c1cccc(Cl)c1,C00980170_decoy,CP3A4,Decoy,0,-8.98662,-8.54,-2.19,-7.214517162722807
Cc1csc2nc(C[NH+](C)Cc3ccccc3Br)cc(=O)n12,C09155265_decoy,CP3A4,Decoy,0,-8.95034,-8.37,-2.32,-6.737465196363973
O=c1cc(C[NH+]2CCc3sccc3[C@H]2c2cccs2)nc2ccc(Br)cn12,C09712245_decoy,CP3A4,Decoy,0,-10.5847,-9.49,-3.36,-7.593081860744005
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCC[C@@H]4c4cccnc4)[C@H]3C[C@@H]12,C12656045_decoy,CP3A4,Decoy,0,-10.1815,-9.23,-2.74,-9.449462095384716
C[C@@H]1CC[C@H]2[C@@H](C[NH+]3CCc4ccccc4C3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31,C12862226_decoy,CP3A4,Decoy,0,-9.58769,-9.28,-1.83,-7.062272819639074
O=S(=O)(c1cccs1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1,C17075341_decoy,CP3A4,Decoy,0,-9.04898,-7.59,-1.03,-7.186897278851212
Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CC[NH+](C(C)C)CC2)cc1,C20777905_decoy,CP3A4,Decoy,0,-9.53103,-10.93,-3.48,-7.942064702906221
N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@H](N3CCCCC3)/C2=[NH+]\C23CC4CC(CC(C4)C2)C3)cc1,C15861783_decoy,CP3A4,Decoy,0,-9.67315,-10.73,-1.51,-10.65784477793506
C[NH+]1CCc2ccccc2[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1,C33811367_decoy,CP3A4,Decoy,0,-9.20112,-9.38,-2.73,-6.875338563857468
Cc1ccc(-c2csc(Nc3ccccc3C)[n+]2N2CCOCC2)cc1,C35099289_decoy,CP3A4,Decoy,0,-9.20174,-8.0,-0.78,-7.5130111237323876
CCOc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(C)cc2)cc1,C01909469_decoy,CP3A4,Decoy,0,-8.38314,-9.39,-1.86,-7.55418980372147
CN(C1CC[NH+](C)CC1)S(=O)(=O)c1c(F)cc(F)cc1Br,C37383123_decoy,CP3A4,Decoy,0,-7.77638,-7.35,-2.71,-5.5644785033050805
C[NH+](C)C1CCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1,C37575320_decoy,CP3A4,Decoy,0,-8.47431,-6.32,-3.55,-5.621928103039889
COc1ccc(Br)cc1[C@H]1N2C[C@@]3(C)C[NH+]1C[C@@](C)(C2)C3=O,C19320817_decoy,CP3A4,Decoy,0,-8.3353,-8.72,-1.82,-6.030915638579792
C[NH+]1CCN(CC#C[C@@]2(C)CC[C@@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1,C19370346_decoy,CP3A4,Decoy,0,-8.83304,-9.3,-2.81,-5.845714713283006
O=C(/C=C/c1cccc2ccccc12)N1CC=C(C2=c3cccnc3=[NH+]C2)CC1,C38793173_decoy,CP3A4,Decoy,0,-8.4615,-10.77,-3.3,-7.431023665576304
Fc1ccccc1[C@H]1[NH+]=NC(=S)N1/N=C/c1ccc(Cl)c(Cl)c1,C38995097_decoy,CP3A4,Decoy,0,-8.96014,-7.43,-3.34,-6.838497388762296
Fc1ccc([C@H]2[NH+]=NC(=S)N2/N=C/c2cccc(Br)c2)cc1,C39011978_decoy,CP3A4,Decoy,0,-7.74488,-7.98,-1.47,-5.752421486627227
Cc1ccc(C)c(N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)C(C)(C)C)c1,C39024617_decoy,CP3A4,Decoy,0,-8.46759,-9.41,-1.99,-8.546143638352236
CC(C)(C)c1ccc(C(=O)/N=C2/N=[NH+][C@@H](c3ccc(Cl)c(Cl)c3)S2)cc1,C39034893_decoy,CP3A4,Decoy,0,-9.23822,-10.07,-2.89,-7.283380991057939
Cc1cc(N(C)[C@@H]2CCS(=O)(=O)C2)c2cccc(Br)c2[nH+]1,C41478945_decoy,CP3A4,Decoy,0,-8.38347,-7.77,-1.57,-5.775408975963923
Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@H]3CCCc4ccccc43)CC2)cc1,C51329974_decoy,CP3A4,Decoy,0,-9.48728,-9.8,-2.35,-7.043152693504207
Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@@H]3CCCc4ccccc43)CC2)cc1,C51329975_decoy,CP3A4,Decoy,0,-10.4427,-11.8,-4.65,-9.995302945385257
Cn1c2c(c3ccccc31)C(=O)[C@H](CN1CC=C(C3=c4cc(F)ccc4=[NH+]C3)CC1)CC2,C52618095_decoy,CP3A4,Decoy,0,-9.48519,-10.76,-1.58,-7.647795950197324
Cn1c(C2CC2)nn(C[NH+]2CCC[C@@H]2c2cccc(Br)c2)c1=S,C54566588_decoy,CP3A4,Decoy,0,-8.4264,-8.48,-2.06,-6.745746619855285
CC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,C55084887_decoy,CP3A4,Decoy,0,-7.5898,-6.07,-0.71,-5.586982796533161
S=C1[NH+]=N[C@@H](c2ccc(Cl)cc2)N1/N=C/c1ccccc1Br,C38905774_decoy,CP3A4,Decoy,0,-8.7474,-7.61,-1.59,-6.252317097840575
Brc1ccccc1CSC1=N[C@H]2[NH+]=c3ccccc3=C2N=N1,C63340105_decoy,CP3A4,Decoy,0,-8.46912,-8.21,-2.21,-5.542450145711364
S=C1[NH+]=N[C@@H](c2ccc(Cl)cc2Cl)N1/N=C/c1cccc(Br)c1,C38905838_decoy,CP3A4,Decoy,0,-8.61928,-8.45,-0.88,-5.343106643878656
Fc1ccc([C@H]2N=[NH+]C(=S)N2/N=C/c2ccc(Br)cc2)cc1,C39006651_decoy,CP3A4,Decoy,0,-7.35535,-9.58,-3.35,-6.747282993753308
C/C(=C\c1ccco1)CN1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1cccc(C)n1,C64066836_decoy,CP3A4,Decoy,0,-8.08277,-9.92,-2.13,-7.831140489148373
Cc1ccc([C@H]2C=NN=C2[C@@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1,C64067026_decoy,CP3A4,Decoy,0,-7.73697,-9.99,-3.19,-7.308261913288583
Cc1ccc([C@H]2C=NN=C2[C@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1,C64067028_decoy,CP3A4,Decoy,0,-8.50108,-10.98,-1.98,-8.357861325276442
Fc1ccccc1[C@H]1N=[NH+]C(=S)N1/N=C/c1ccccc1Br,C39012865_decoy,CP3A4,Decoy,0,-8.02716,-8.62,-1.96,-6.76481642252021
CSc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2cnn(C)c2)cc1,C64131711_decoy,CP3A4,Decoy,0,-8.09408,-10.16,-2.11,-7.2335959856848495
Cc1ccc2[nH+]c(CN(C)Cc3csc(Br)c3)cc(=O)n2c1,C64994207_decoy,CP3A4,Decoy,0,-7.84762,-8.49,-1.5,-6.103046206340802
S=C1[NH+]=N[C@H](c2ccccc2Br)N1/N=C/c1c2ccccc2cc2ccccc12,C65356291_decoy,CP3A4,Decoy,0,-10.3209,-10.58,-3.26,-14.918665870907963
Cc1ccccc1-c1nc(C(=O)N2C[C@@H]([NH+](C)C)Cc3ccccc32)cs1,C67206681_decoy,CP3A4,Decoy,0,-8.69814,-10.9,-4.25,-7.310674372989962
c1csc(-c2cnc(C[NH+]3CCC[C@@H]3c3nc4ccccc4s3)o2)c1,C67374780_decoy,CP3A4,Decoy,0,-9.10438,-10.14,-2.97,-7.22715754250031
C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@@H](C)[C@@H]2[C@H]1O,C04222102_decoy,CP3A4,Decoy,0,-11.4652,-9.33,-1.97,-10.486941448121152
C[C@]1(CO)[C@H]2Cc3sc(NCc4ccccc4)nc3[C@@H](CC(=O)NCC[NH+]3CCOCC3)[C@]2(C)CC[C@H]1O,C04222510_decoy,CP3A4,Decoy,0,-12.1284,-9.93,-2.79,-10.596342112534588
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC,C06014903_decoy,CP3A4,Decoy,0,-9.77226,22.55,-1.98,4.797109296962561
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCN(c4ccccc4F)CC3)cc2c1,C06135360_decoy,CP3A4,Decoy,0,-11.0671,-9.9,-4.03,-9.780499609393074
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1,C08809744_decoy,CP3A4,Decoy,0,-8.63694,-9.94,-4.66,-8.691420954266471
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[NH+](CCC)C3)cc1,C08881042_decoy,CP3A4,Decoy,0,-10.0416,-7.26,-3.97,-7.500690949485169
CCC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)OC)C1,C08881085_decoy,CP3A4,Decoy,0,-9.78889,-9.6,-1.72,-8.604759132225626
CCC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)OCC)C1,C08881167_decoy,CP3A4,Decoy,0,-11.0876,-8.89,-2.31,-8.689003951313618
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)[NH2+]C3(C)C)cc1,C09391495_decoy,CP3A4,Decoy,0,-10.8975,6.82,-4.41,-1.733351430304003
C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1,C09725087_decoy,CP3A4,Decoy,0,-10.1142,-9.24,-3.32,-9.90361965484126
Cc1cccc2cc([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCN(c4ccccc4F)CC3)c(=O)[nH]c12,C12637502_decoy,CP3A4,Decoy,0,-12.1435,-11.68,-3.45,-11.05571646649556
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1,C06193779_decoy,CP3A4,Decoy,0,-9.66431,-8.23,-5.59,-8.568988111483685
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)[NH+]1CCN(c2cc(C)ccc2C)CC1,C06195884_decoy,CP3A4,Decoy,0,-10.125,-10.94,-2.54,-10.65073898356357
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+](Cc3ccccc3)Cc3ccco3)cc2c1,C06300680_decoy,CP3A4,Decoy,0,-10.5803,-11.11,-3.83,-10.312332258643622
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCC(Cc2ccccc2)CC1)OCO3,C06446398_decoy,CP3A4,Decoy,0,-10.3271,-9.89,-3.1,-11.215444490393514
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3ccccc3)Cc3cccnc3)c(=O)[nH]c2c1,C06282115_decoy,CP3A4,Decoy,0,-10.8396,-10.2,-2.64,-9.871078955088494
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)(C)C)cc1,C09046727_decoy,CP3A4,Decoy,0,-10.8811,-7.25,-5.26,-8.289832627746788
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CC[NH+](CC)CC)ccc1O,C09354297_decoy,CP3A4,Decoy,0,-10.3133,-9.43,-3.57,-9.45142256772097
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2cc1OC,C20080648_decoy,CP3A4,Decoy,0,-10.6769,-9.08,-3.81,-9.680313334648414
CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1,C20115108_decoy,CP3A4,Decoy,0,-8.51145,-8.78,-3.54,-8.118666055242015
COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1C[NH+]1CCc2cc(OC)c(OC)cc2[C@@H]1C,C02946107_decoy,CP3A4,Decoy,0,-10.4257,-9.59,-3.48,-8.741686274113544
CCOC(=O)c1cccc(/[NH+]=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(OC)cc2OC)c1,C20617399_decoy,CP3A4,Decoy,0,-11.0346,-9.89,-2.92,-9.729681199432155
O=C1c2cccc3cccc(c23)C(=O)N1CC[NH+]1CCN(C[C@H](O)COC[C@H]2COc3ccccc3O2)CC1,C22914712_decoy,CP3A4,Decoy,0,-9.02812,-10.74,-2.72,-10.502139777951331
CN(C)S(=O)(=O)c1ccc(CCCCc2ccc(N3C(N)=NC(N)=[NH+]C3(C)C)cc2Cl)c(Cl)c1,C17127912_decoy,CP3A4,Decoy,0,-11.8142,-9.31,-1.79,-8.83595061224316
Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CC[NH+](C(C)C)C(C)C)oc(C)c12,C32745267_decoy,CP3A4,Decoy,0,-9.26968,-9.95,-3.36,-9.229451258629974
COc1ccc(C[NH+]2CCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cn3)CC2)c(OC)c1OC,C34681473_decoy,CP3A4,Decoy,0,-9.3572,6.26,-1.94,-1.1623822921074043
CCOc1ccc(NC(=O)N2CC[NH+](CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)C(=O)NC(C)(C)C)CC2)cc1,C00744162_decoy,CP3A4,Decoy,0,-11.3253,-9.85,-1.96,-9.723258784801416
COC(=O)c1c(NC(=O)C[NH+]2CC[C@@]3(O)CCCC[C@@H]3[C@H]2c2ccc(O)c(OC)c2)sc2c1CCCC2,C35828021_decoy,CP3A4,Decoy,0,-12.042,-9.86,-2.77,-10.124673707654004
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CC[NH+](C)C)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)cc1,C36066464_decoy,CP3A4,Decoy,0,-11.0565,-10.15,-3.66,-10.26928716180426
CCn1cc(C(=O)NCCC[NH+]2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,C08596777_decoy,CP3A4,Decoy,0,-10.942,-9.67,-2.05,-7.99240779588728
COc1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1C,C02946209_decoy,CP3A4,Decoy,0,-10.2946,-9.27,-2.99,-9.149218498285542
CN1CCCc2cc([C@H](CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)N3CC[NH+](C)CC3)ccc21,C38673057_decoy,CP3A4,Decoy,0,-10.3363,-10.05,-2.73,-8.415512231216322
CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1,C38904563_decoy,CP3A4,Decoy,0,-9.92793,-10.09,-2.6,-9.531507440609534
CCOC(=O)[C@@H]1S[C@H](NC(=O)CS[C@H]2N=NC(N/N=C/c3ccc(OCC)cc3)=[NH+]2)[C@H](C#N)[C@@H]1C,C39404327_decoy,CP3A4,Decoy,0,-8.82527,-8.84,-2.95,-6.86098117958451
CCC[NH2+]Cc1cn(C[C@@H](c2ccccc2O)S(=O)(=O)Oc2ccccc2)c2ccc(C(=O)OC)cc12,C39491751_decoy,CP3A4,Decoy,0,-9.69187,-9.67,-4.82,-8.409755565087485
CCC[NH2+]Cc1cn(C[C@H](c2ccccc2O)S(=O)(=O)Oc2ccccc2)c2ccc(C(=O)OC)cc12,C39491752_decoy,CP3A4,Decoy,0,-8.82243,-10.46,-4.01,-9.915019394449434
COc1ccc2[nH]cc(CCNC(=O)[C@H]3CN(C(=O)[C@H]4CC(C)=NN4C(C)(C)C)CC34CC[NH2+]CC4)c2c1,C39599316_decoy,CP3A4,Decoy,0,-10.065,-10.0,-3.47,-10.489147908835143
Cc1cccc(CCNC(=O)[C@@H]2CN(C(=O)COc3cccc4c(C)cc(=O)oc34)CC23CC[NH2+]CC3)c1,C39689482_decoy,CP3A4,Decoy,0,-10.5985,-11.39,-3.26,-10.724248617184433
Cc1cccc(CCNC(=O)[C@H]2CN(C(=O)COc3cccc4c(C)cc(=O)oc34)CC23CC[NH2+]CC3)c1,C39689483_decoy,CP3A4,Decoy,0,-9.96811,-10.74,-3.93,-9.502259164700767
COc1cc(C(=O)N2[C@@H](C(=O)NCC[NH+]3CCCC3)CS[C@@H]2c2ccc(F)cc2)cc(OC)c1OC,C40362288_decoy,CP3A4,Decoy,0,-9.78324,-8.03,-4.13,-9.509863327269567
CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@H](c3ccc4c(c3)CCN4C)[NH+]3CCCCC3)cc21,C49508785_decoy,CP3A4,Decoy,0,-10.8207,-10.89,-2.8,-13.387923898111795
CCOc1cc(/C=C2/C(=[NH2+])N3N=C(CC(C)C)SC3=NC2=O)ccc1OCCOc1c(C)cccc1C,C27549828_decoy,CP3A4,Decoy,0,-10.6681,-9.72,-3.51,-9.204839231441024
Cc1ccc(OCCCn2cc(/C=C3/C(=[NH2+])N4C(=NC3=O)SN=C4S(C)(=O)=O)c3ccccc32)cc1,C20206032_decoy,CP3A4,Decoy,0,-10.1257,7.9,-1.91,-0.9696356172444176
CCN(CC)c1ccc2cc(C(=O)Nc3ccc(F)cc3)/c(=[NH+]/NS(=O)(=O)c3ccc(C)cc3)oc2c1,C59170683_decoy,CP3A4,Decoy,0,-10.2164,-11.56,-1.59,-9.834111589518994
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(N2CC[NH+](C3CCCCC3)CC2)cc1,C59212468_decoy,CP3A4,Decoy,0,-9.89758,-8.43,-2.7,-6.526903544162783
O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1N1CC[NH+](C2CCCCC2)CC1,C34687292_decoy,CP3A4,Decoy,0,-9.75142,-10.66,-2.75,-9.013756706061937
CC1=C2C(=C(NC(=O)CSc3nc4ccccc4c(=O)n3CC[NH+](C(C)C)C(C)C)O[C@@H]2C)C(=O)N=N1,C39780282_decoy,CP3A4,Decoy,0,-10.0722,-10.66,-3.76,-9.042476068256002
O=C(CN1C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,C63240768_decoy,CP3A4,Decoy,0,-8.91936,9.36,-1.57,0.1533500742481549
COc1ccc2c(c1)=C1CCN3C(=O)N([C@@H](C)C(=O)NCCc4ccc(OC)c(OC)c4)C(=O)[C@]3(C)[C@H]1[NH+]=2,C63363045_decoy,CP3A4,Decoy,0,-9.90957,-9.75,-3.14,-8.72998670940233
COCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccc(C)cc3)N2C1=O,C63375613_decoy,CP3A4,Decoy,0,-9.48079,4.04,-3.33,-2.33144470814264
O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Br)cc1Br,C03387112_decoy,CP3A4,Decoy,0,-8.81035,-7.83,-1.9,-7.343933736181009
CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)n1,C08868290_decoy,CP3A4,Decoy,0,-11.915,-8.94,-2.36,-9.676067863296732
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)cc(C)c4)s3)CC2=O)cc1,C08906230_decoy,CP3A4,Decoy,0,-11.0314,-9.54,-3.92,-7.425610133104421
O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)Nc1ccc(F)cc1F,C08908656_decoy,CP3A4,Decoy,0,-11.5187,-9.19,-3.39,-9.078027928453068
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(F)cc4)s3)CC2=O)cc1C,C08909064_decoy,CP3A4,Decoy,0,-11.5443,-10.22,-3.37,-8.040935252101773
Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(F)cc4F)s3)CC2=O)cc1C,C08909065_decoy,CP3A4,Decoy,0,-11.5812,-11.31,-1.68,-8.447143073564988
CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,C09579460_decoy,CP3A4,Decoy,0,-9.90355,-9.4,-4.3,-9.873699830325084
CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3nc4ccc(C)cc4s3)C(C)C)ccc21,C09692150_decoy,CP3A4,Decoy,0,-9.80881,-10.56,-3.97,-8.864168834134466
COc1cc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC,C00714784_decoy,CP3A4,Decoy,0,-12.051,-9.97,-3.76,-10.237593844996084
CCc1cccc(C)c1NC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O,C09974284_decoy,CP3A4,Decoy,0,-9.41053,-9.3,-2.1,-8.565211430345357
CC1(C)CC(=O)c2sc(NC(=O)c3ccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)cc3)nc2C1,C10462792_decoy,CP3A4,Decoy,0,-11.0435,-4.38,-2.84,-6.766318148395182
CS(=O)(=O)c1ccc2nc(NC(=O)CCc3csc(NC(=O)c4cccs4)n3)sc2c1,C11834964_decoy,CP3A4,Decoy,0,-11.436,-9.66,-3.26,-8.40936060394002
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)sc2c1CCCCC2,C12064337_decoy,CP3A4,Decoy,0,-10.4686,-9.61,-3.79,-8.6731968010791
CC(C)(C)NC(=O)CN(C(=O)C[S@+]([O-])CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2,C12472812_decoy,CP3A4,Decoy,0,-9.97484,-9.73,-3.74,-9.307993150349134
CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O,C13102339_decoy,CP3A4,Decoy,0,-8.57042,-9.63,-1.78,-7.812671078909244
Cc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)o2)cc1C,C09946917_decoy,CP3A4,Decoy,0,-11.6162,-10.09,-2.93,-8.483943848600605
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1,C14110835_decoy,CP3A4,Decoy,0,-8.63386,-8.97,-2.94,-8.056915846684712
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2F)c1,C14237696_decoy,CP3A4,Decoy,0,-9.32923,-10.13,-3.89,-8.883939302590013
O=C(CSc1ccc(Br)cc1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,C15948138_decoy,CP3A4,Decoy,0,-9.56062,-9.82,-2.55,-11.866060435896964
CCOc1cc(/C=N/N2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)ccc1O,C15953616_decoy,CP3A4,Decoy,0,-10.1322,-10.22,-4.02,-8.684609482818455
O=C(COC(=O)c1ccc(F)cc1Br)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1,C17837052_decoy,CP3A4,Decoy,0,-9.42526,-8.88,-2.58,-9.822380403963152
Cc1cc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1Br,C20284231_decoy,CP3A4,Decoy,0,-9.41598,-9.22,-3.15,-9.198949586103824
CC(=O)Nc1cccc(NC(=O)CSc2cn(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c3ccccc23)c1,C20922904_decoy,CP3A4,Decoy,0,-9.26094,-10.59,-1.83,-8.49397635181273
Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCO2,C21499171_decoy,CP3A4,Decoy,0,-9.19678,-8.89,-2.26,-7.823462656685949
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12,C21630787_decoy,CP3A4,Decoy,0,-9.5942,25.66,-4.48,7.066370077618205
CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NC1CCCCCC1)N(C[C@H]1CCCO1)C2=O,C21866698_decoy,CP3A4,Decoy,0,-10.4622,-9.9,-3.04,-12.125656871147523
C[C@H]1CCc2c(sc3nc(SCC(=O)NC(=O)NC(C)(C)C)n(C[C@@H]4CCCO4)c(=O)c23)C1,C22203058_decoy,CP3A4,Decoy,0,-11.327,-10.02,-1.61,-10.18008582727436
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)NCC(F)(F)F,C22860688_decoy,CP3A4,Decoy,0,-9.22738,-8.02,-2.91,-8.736011250453677
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(C3SCCCS3)cc2)c1,C22870454_decoy,CP3A4,Decoy,0,-9.85216,-9.35,-3.34,-8.479203547279246
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1,C24095366_decoy,CP3A4,Decoy,0,-9.67506,-11.19,-3.89,-8.868912430982913
CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@](C)(C(=O)NC1CCCC1)N(CCC1=CCCCC1)C2=O,C33249237_decoy,CP3A4,Decoy,0,-8.6567,-10.53,-2.43,-9.242757134109477
CC(=O)N[C@H]1[C@@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O,C35056656_decoy,CP3A4,Decoy,0,-8.27993,-10.76,-2.44,-9.76920802452109
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1,C33939858_decoy,CP3A4,Decoy,0,-9.76173,-11.63,-2.19,-9.473834640359357
COc1cc([C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)N(C)C(=O)C#Cc2ccccc2)ccc1O,C36530616_decoy,CP3A4,Decoy,0,-10.1592,-11.07,-3.21,-9.816902101334438
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(S[C@H]3N=C4C=CC=C[C@@H]4N3)o2)C1=O,C39287259_decoy,CP3A4,Decoy,0,-11.5073,-10.41,-2.97,-9.508536718397588
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(S[C@@H]4N=C5C=CC=C[C@@H]5N4)o3)C2=O)cc1,C39352940_decoy,CP3A4,Decoy,0,-10.863,-10.75,-3.29,-10.21625834371896
CSC1=C2Nc3ccccc3C[NH+]2[C@@H](C(=O)N(c2ccccc2)S(=O)(=O)Oc2ccccc2)C1,C39545365_decoy,CP3A4,Decoy,0,-10.6305,-9.77,-2.56,-10.381393996186215
CC[C@@H](C(=O)N(C)[C@H](C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O,C03143094_decoy,CP3A4,Decoy,0,-9.63256,-10.53,-2.1,-10.085429071600844
C=CCOc1ccc([C@@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1,C38702037_decoy,CP3A4,Decoy,0,-10.3923,13.54,-3.42,1.06545302834059
COc1ccc([C@@H]2[NH2+][C@](CC3CCCCC3)(C(=O)[O-])[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]32)c(OC)c1C,C33575092_decoy,CP3A4,Decoy,0,-9.45309,-9.9,-0.65,-8.680853817048472
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H]1CCCCNC1=O,C43740112_decoy,CP3A4,Decoy,0,-11.2368,-11.35,-1.39,-12.806299369638907
CC(=O)c1ccc(NC[C@H](O)Cn2cc(/C=C3\C(=O)N(c4ccccc4)N=C3C)c3ccccc32)cc1,C13574269_decoy,CP3A4,Decoy,0,-8.79296,9.17,-2.09,0.1437296840785142
CCN1C(=O)[C@]2(C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OC)c2cc(Br)ccc21,C59293434_decoy,CP3A4,Decoy,0,-8.46509,-8.95,-1.3,-7.865414250695773
C=CCn1c(CCc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NNC(C)=O,C59877694_decoy,CP3A4,Decoy,0,-9.06162,-8.45,-3.77,-8.091487789239702
CCOc1c(Br)cc(C(=O)NN[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC,C12539046_decoy,CP3A4,Decoy,0,-9.40759,-8.25,-3.12,-9.680412383151609
CCOc1ccc(C2=NN=C3OC(N)=C(C#N)[C@H](c4cc(OC)c(OC)cc4Br)[C@@H]32)cc1,C09282140_decoy,CP3A4,Decoy,0,-9.28402,-8.51,-2.56,-7.707352636528474
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC2=NC(=O)NC(=O)[C@@H]2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC,C63637709_decoy,CP3A4,Decoy,0,-10.0342,-11.68,-2.42,-10.375714716789991
CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cc(F)ccc4F)C3)c(C)cc2NC1=O,C35379229_decoy,CP3A4,Decoy,0,-9.38459,-10.14,-2.04,-8.750575585045942
CCCN1C(=O)c2c(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)ncn2C[C@]1(C)C(=O)NC1CCCC1,C64953656_decoy,CP3A4,Decoy,0,-10.1023,-9.46,-2.96,-8.820057018784311
Cc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCCCC1)S2,C65021963_decoy,CP3A4,Decoy,0,-11.1005,-10.56,-1.86,-8.947681848517206
C[C@H]1C[C@H](O)N(C)C(=S)N1,C01456647_decoy,CP3A4,Decoy,0,-5.08091,-4.62,-2.41,-1.703310878896328
CC[C@@]1(C)NC(=O)NC1=O,C00160461_decoy,CP3A4,Decoy,0,-4.46859,-4.33,-1.24,-2.291911760118757
Cc1noc(C)c1N,C00158485_decoy,CP3A4,Decoy,0,-3.73758,-4.33,-1.93,-1.855141001102648
Cc1nc(N)n(C)c(=O)c1C,C00170933_decoy,CP3A4,Decoy,0,-4.57102,-4.55,-2.41,-1.941518734148373
Cc1c(N)no[n+]1[O-],C01082447_decoy,CP3A4,Decoy,0,-4.5215,-3.98,-0.76,-1.6241893440971735
CC1(C)NNC(=O)O1,C01621714_decoy,CP3A4,Decoy,0,-4.08356,-4.7,-0.81,-1.821328613599768
Cc1c(O)ccc(=O)n1O,C01681305_decoy,CP3A4,Decoy,0,-4.35946,-4.91,-1.07,-1.8482457318462464
Cc1nn(C)cc1N,C02388744_decoy,CP3A4,Decoy,0,-3.84469,-3.49,-1.23,-1.5882899065620577
Cc1c(Cl)c(N)nn1C,C02537815_decoy,CP3A4,Decoy,0,-5.03449,-4.3,-4.03,-2.1449217903627646
Nc1nc(C(F)(F)F)co1,C04198753_decoy,CP3A4,Decoy,0,-3.58525,-5.68,-0.74,-2.6509930010491742
Nc1ncc2c(n1)CCCC2,C04428669_decoy,CP3A4,Decoy,0,-4.84044,-6.19,-1.6,-2.47858701779112
CC1(C)C[C@@H](C(N)=O)CCO1,C16887871_decoy,CP3A4,Decoy,0,-5.28239,-4.97,-1.34,-3.2036378749351604
Nc1nc(S)nc(S)n1,C01586431_decoy,CP3A4,Decoy,0,-8.27089,-4.66,-1.76,-3.057745588513754
CC(C)c1nonc1N,C20370979_decoy,CP3A4,Decoy,0,-4.50587,-3.93,-2.18,-2.1355526341142377
S=C1NCN(C2CC2)CN1,C20375849_decoy,CP3A4,Decoy,0,-5.68716,-3.72,-1.41,-2.4128104936099124
Cc1ncnc(N)c1C,C25494518_decoy,CP3A4,Decoy,0,-4.38736,-4.76,-1.13,-1.953670533686216
NS(=O)(=O)C1CCCCC1,C17173225_decoy,CP3A4,Decoy,0,-6.07266,-5.74,-1.79,-3.0373299070066184
CC1(C)NC(=S)NC1=O,C05459816_decoy,CP3A4,Decoy,0,-5.62978,-4.09,-1.35,-1.6280985231989982
Cn1nc2c(c1[O-])CC[NH2+]C2,C13859302_decoy,CP3A4,Decoy,0,-4.65765,-4.84,-1.39,-1.7649744722087894
O=C1C=CC=CC1=C1NCCN1,C33838913_decoy,CP3A4,Decoy,0,-5.70632,-5.21,-1.61,-2.690830921225156
O[C@@H]1[C@H]2NOC[C@H]2C[C@@H]1F,C34617692_decoy,CP3A4,Decoy,0,-4.78111,-4.17,-2.57,-1.7561029226870868
N#CC1(N)CCOCC1,C36305008_decoy,CP3A4,Decoy,0,-4.75072,-4.28,-1.38,-1.8354009914771592
N#Cc1ccc(N)o1,C36455670_decoy,CP3A4,Decoy,0,-3.56489,-4.76,-4.41,-1.7796941946160585
Nc1nnc2c(n1)CCC2,C18531266_decoy,CP3A4,Decoy,0,-5.06603,-5.83,-1.01,-2.546109519260332
CC(C)NC(=O)NCC#N,C37714339_decoy,CP3A4,Decoy,0,-4.58626,-3.87,-2.47,-2.955769093557892
CCSc1nnc(N)s1,C17744349_decoy,CP3A4,Decoy,0,-6.10163,-4.36,-3.29,-3.330014510623107
Nc1nc(F)nc(F)c1F,C39053785_decoy,CP3A4,Decoy,0,-4.4049,-5.1,-0.97,-2.1375512703036983
[H]/N=C1/C=C(/O)C(=O)CCCC1,C39059468_decoy,CP3A4,Decoy,0,-4.0291,-5.86,-1.84,-2.2522302635009663
OCC[C@H]1OCCCC[C@@H]1O,C39060368_decoy,CP3A4,Decoy,0,-6.32958,-5.83,-0.66,-3.969532838450412
Nc1sc(C=O)cc1C=O,C39062836_decoy,CP3A4,Decoy,0,-5.03196,-4.0,-1.31,-2.307651544313728
C=CC1=NN(C(N)=O)CC1,C39063822_decoy,CP3A4,Decoy,0,-4.46791,-5.35,-1.96,-3.65897252013799
CC1=CSC2=NNCN2N1,C39091025_decoy,CP3A4,Decoy,0,-6.2053,-5.11,-1.29,-2.267487434600251
CC(C)N1CC(N)=C(C#N)C1,C39103091_decoy,CP3A4,Decoy,0,-5.84508,-4.33,-1.05,-3.736522533611855
CC(C)[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1C,C39103689_decoy,CP3A4,Decoy,0,-3.80674,-5.44,-1.9,-2.8337152348147234
Nc1ccc(C=O)o1,C39118448_decoy,CP3A4,Decoy,0,-3.94634,-5.18,-2.07,-2.0453335937949
CC(C)(C)c1noc(N)n1,C39118721_decoy,CP3A4,Decoy,0,-4.55839,-4.52,-2.16,-2.6294217276383027
C1NSNC[C@H]2O[C@H]12,C39132121_decoy,CP3A4,Decoy,0,-5.00238,-3.91,-1.83,-1.6918293997222176
C/C=C1\SC(N)=NC1=O,C39134871_decoy,CP3A4,Decoy,0,-5.49957,-4.83,-0.32,-2.236442318211996
C/C(=N/N)c1nc(C)cs1,C39136667_decoy,CP3A4,Decoy,0,-6.68472,-5.17,-2.0,-2.917956607188084
CC[C@H]1N=NC(=S)N1N,C39985946_decoy,CP3A4,Decoy,0,-4.32075,-5.21,-0.79,-2.9150189661992685
O=C1Cc2[nH]c(=O)ccc2N1,C44712869_decoy,CP3A4,Decoy,0,-4.5433,-5.66,-0.84,-2.896836279246493
O=C([O-])c1c[nH+]cc2[nH]ccc12,C44713258_decoy,CP3A4,Decoy,0,-3.95384,-5.76,-2.18,-3.3616366033455467
CC(C)c1c[nH]c(=O)[nH]1,C45802996_decoy,CP3A4,Decoy,0,-4.27785,-4.23,-0.69,-2.303368622382828
C[C@H]1SCc2[nH]c(=O)[nH]c21,C39132638_decoy,CP3A4,Decoy,0,-5.96029,-4.72,-2.24,-2.1440562403591352
N#CCN[C@@H]1CCCC[C@H]1O,C52013013_decoy,CP3A4,Decoy,0,-5.21955,-5.04,-2.97,-3.2511416408885534
CC(C)(C)n1ncnc1N,C54404521_decoy,CP3A4,Decoy,0,-4.3249,-3.97,-0.34,-2.420689613040677
O/N=C1/CCC/C(=N/O)C1,C17128609_decoy,CP3A4,Decoy,0,-5.36447,-5.31,-4.6,-2.6272445149086106
CC(=O)/N=C(\N)SC(C)C,C06668719_decoy,CP3A4,Decoy,0,-5.16567,-4.16,-1.24,-3.103977248444756
C[C@H]1CC(N)(C#N)C[C@H](C)N1C,C57354450_decoy,CP3A4,Decoy,0,-5.51056,-5.5,-3.97,-2.2179515017918514
Nc1ncnc2c1N=CC2,C01575342_decoy,CP3A4,Decoy,0,-4.79617,-5.26,-1.08,-2.3715530910900497
S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCCC1,C04012165_decoy,CP3A4,Decoy,0,-8.01428,-6.59,-1.83,-5.362261642122675
C=C1C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O,C06780097_decoy,CP3A4,Decoy,0,-8.21949,-7.51,-1.35,-6.481424915192256
Cc1ccc(C(=O)Nc2cccc(Br)c2C)cc1,C00396006_decoy,CP3A4,Decoy,0,-7.00639,-7.11,-4.39,-5.341214282087661
[H]/N=c1\scc(-c2ccc(CC)cc2)n1-c1ccccc1,C05569381_decoy,CP3A4,Decoy,0,-7.33399,-8.36,-1.99,-6.872604767702212
COc1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)cc1,C13634740_decoy,CP3A4,Decoy,0,-7.74361,-8.09,-3.91,-6.057419155232096
Cc1ccc(NC(=O)[C@@H]2CC=CCC2)c(Br)c1,C15316017_decoy,CP3A4,Decoy,0,-7.42056,-7.8,-3.05,-5.899900559011379
Cc1ccc(NC(=O)c2ccc(C)c(F)c2)c(Cl)c1,C15424434_decoy,CP3A4,Decoy,0,-6.95319,-8.04,-2.0,-5.977818890653509
O=C1SC(c2ccccc2)=C/C1=C\c1ccccc1O,C17058488_decoy,CP3A4,Decoy,0,-7.58331,-8.8,-1.04,-5.4533416950774685
Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1F,C17964063_decoy,CP3A4,Decoy,0,-5.93052,-7.42,-2.59,-5.666583736949712
Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1F,C17964065_decoy,CP3A4,Decoy,0,-6.58356,-7.54,-4.82,-5.435279216203069
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2,C18173661_decoy,CP3A4,Decoy,0,-8.15834,-9.01,-4.86,-6.700086555295239
O=Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(F)cc12,C03675290_decoy,CP3A4,Decoy,0,-5.36657,-7.94,-4.45,-4.488529088736404
COc1ccccc1[C@H]1Nc2c(ccc(C)c2C)[C@@H]2C=CC[C@@H]12,C19888916_decoy,CP3A4,Decoy,0,-7.47723,-7.82,-1.09,-5.786624910700954
Cc1ccc(CNc2ccc(Br)cc2C)o1,C19905576_decoy,CP3A4,Decoy,0,-6.71842,-6.97,-4.06,-6.031904624628912
Cc1cc(N[C@@H](C)c2ccco2)ccc1Br,C19908116_decoy,CP3A4,Decoy,0,-7.60026,-6.61,-1.76,-5.118066814134392
CN(C)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]23)cc1,C20685864_decoy,CP3A4,Decoy,0,-8.17004,-7.4,-3.08,-5.76675628898668
CN/C(=N\c1ccccc1Cl)c1ccc(Cl)cc1,C22632887_decoy,CP3A4,Decoy,0,-7.00362,-7.59,-3.66,-5.40749952679782
Cc1cc(C)cc(/N=C2\NC[C@@H](c3ccccc3)S2)c1,C35082584_decoy,CP3A4,Decoy,0,-8.02056,-7.53,-2.25,-5.815443645881084
C[C@H]1CN/C(=N\c2ccccc2Cc2ccccc2)S1,C35294767_decoy,CP3A4,Decoy,0,-7.11156,-7.34,-1.6,-5.611425859461695
Fc1ccc(/N=C2\NC[C@H](c3ccccc3)S2)c(Cl)c1,C35295249_decoy,CP3A4,Decoy,0,-8.26422,-7.53,-2.28,-4.990611776200375
CNc1ncc(Cc2ccc(Br)cc2)s1,C36219873_decoy,CP3A4,Decoy,0,-7.24634,-6.13,-2.83,-5.316509312722871
c1ccc2c(NCc3ccc4c(c3)CCO4)cccc2c1,C37362383_decoy,CP3A4,Decoy,0,-7.27892,-7.82,-3.46,-5.872385823021543
Cc1ccc(C)c([C@@H](O)c2ccc(Br)o2)c1,C40248423_decoy,CP3A4,Decoy,0,-6.46295,-6.49,-2.6,-4.481321481825738
Cc1cc(C)c([C@H](O)c2ccc3c(c2)C[C@@H](C)O3)c(C)c1,C40261767_decoy,CP3A4,Decoy,0,-7.43609,-7.59,-3.32,-5.273154547452489
C[C@H]1Cc2cc([C@@H](O)c3cc4c(s3)CCCC4)ccc2O1,C40262052_decoy,CP3A4,Decoy,0,-8.1079,-8.01,-0.72,-7.223212799913314
Cc1ccc(C)c([C@@H](Cl)c2ccc3c(c2)CC(=O)N3)c1,C40271538_decoy,CP3A4,Decoy,0,-7.34139,-9.3,-3.52,-5.7147847200530935
OCC#Cc1ccc(COc2ccc(Cl)cc2)s1,C43682512_decoy,CP3A4,Decoy,0,-8.31233,-6.95,-0.71,-6.293075188635614
Cc1ccc(C)c(O[C@@H]2CCc3ccccc3[C@H]2O)c1,C44197981_decoy,CP3A4,Decoy,0,-6.93427,-8.24,-2.4,-5.8800485699663545
Cc1ccc(O[C@@H]2CCc3ccccc3[C@@H]2O)cc1C,C44198265_decoy,CP3A4,Decoy,0,-7.66936,-8.76,-4.38,-5.2685099648421305
CC(C)c1ccccc1O[C@@H]1CCc2ccccc2[C@H]1O,C44214811_decoy,CP3A4,Decoy,0,-7.3818,-8.15,-1.96,-5.986134849636125
Cc1ccc2c(c1)S[C@H](C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)C2,C46632847_decoy,CP3A4,Decoy,0,-8.35287,-8.7,-0.68,-7.385878561340963
Cc1cc(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)sc1C,C48442956_decoy,CP3A4,Decoy,0,-8.49189,-6.82,-1.26,-5.594838368686177
Cc1ccc(CC(=O)Nc2cccc3ccccc23)s1,C48963962_decoy,CP3A4,Decoy,0,-6.68647,-7.39,-3.59,-5.680482260918735
Cc1ccc(OCc2cc(C)ccc2C)c(C#CCO)c1,C49258486_decoy,CP3A4,Decoy,0,-6.95956,-8.66,-2.36,-6.216992609240135
Cc1ccc(N(C)C[C@@H]2NCCc3ccccc32)c(C)c1,C49990982_decoy,CP3A4,Decoy,0,-7.02332,-8.38,-2.98,-6.20644610838993
Cc1ccc(N[C@H](C)c2ccsc2)c2cccnc12,C50342607_decoy,CP3A4,Decoy,0,-7.61781,-7.41,-1.56,-5.670806074635751
Cc1ccc(C#N)cc1N[C@H]1CSCc2ccccc21,C50430001_decoy,CP3A4,Decoy,0,-7.84448,-7.33,-2.77,-6.483889975257593
CCC1(CC)CS/C(=N\c2ccc(F)cc2F)N1,C53046029_decoy,CP3A4,Decoy,0,-6.37076,-7.07,-0.86,-4.936232059760463
Cc1ccc([C@@H](C)Nc2ccc3ncccc3c2)s1,C54107788_decoy,CP3A4,Decoy,0,-7.14128,-6.95,-1.83,-6.047688106222324
N#C[C@H]1CCC[C@@H]1Nc1ccc(F)cc1Br,C54824586_decoy,CP3A4,Decoy,0,-6.86975,-6.98,-2.92,-4.772434310069599
[H]/N=C1/S[C@@H](C)C(C(C)C)=C1c1nc2ccccc2s1,C37935175_decoy,CP3A4,Decoy,0,-8.38466,-6.7,-1.67,-5.579318050862971
Cc1ccc(C#N)c(N[C@@H](C)c2cc(C)sc2C)c1,C51579962_decoy,CP3A4,Decoy,0,-8.02943,-7.45,-1.68,-7.170780041717428
Cc1cc(C#N)ccc1N[C@@H]1CCCc2sccc21,C61364072_decoy,CP3A4,Decoy,0,-7.49632,-7.9,-2.7,-5.584504307499355
OCc1ccc(-c2cc(Br)ccc2Cl)o1,C61692369_decoy,CP3A4,Decoy,0,-6.52059,-7.08,-2.02,-4.273884613138043
N#C[C@H]1CCC[C@H]1NC1c2ccccc2-c2ccccc21,C61891322_decoy,CP3A4,Decoy,0,-7.55362,-9.09,-1.28,-7.300718795121364
N#C[C@@H]1CCC[C@@H]1NCc1cc(Cl)cc(Cl)c1,C61892541_decoy,CP3A4,Decoy,0,-7.66148,-6.2,-1.59,-5.465342964751864
Cc1ccc2oc([C@@H](O)Cc3ccc(F)cc3)cc2c1,C62140492_decoy,CP3A4,Decoy,0,-6.4174,-8.17,-3.88,-5.203586125809155
Cc1ccc([C@@H](C)Nc2ccc(C#N)cc2Cl)s1,C62791069_decoy,CP3A4,Decoy,0,-7.1324,-6.67,-1.62,-5.175276506807903
Cc1cc(Br)ccc1O[C@@H]1CCCC[C@H]1O,C63061543_decoy,CP3A4,Decoy,0,-7.06109,-6.72,-1.23,-4.867590609249566
CNc1nc2c(Br)cccc2cc1C(C)C,C63117192_decoy,CP3A4,Decoy,0,-6.66414,-6.82,-2.05,-5.513575866271312
CC(C)=CC[NH+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C,C01699600_decoy,CP3A4,Decoy,0,-7.36214,-8.76,-1.03,-6.197748052382052
C[C@@H]1[C@H](C)CCC[C@H]1[NH2+][C@@H](C)c1nc2ccccc2s1,C21516455_decoy,CP3A4,Decoy,0,-7.66519,-7.05,-3.26,-5.999042176333774
C[C@@H]1CCC[C@@H]([NH2+]CCc2nc3ccccc3s2)C1,C21516997_decoy,CP3A4,Decoy,0,-7.73567,-7.15,-1.36,-6.381712833188417
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH2+]C1CCN(C2CC2)CC1,C35054449_decoy,CP3A4,Decoy,0,-8.2554,-5.98,-0.84,-5.47920685990344
C[NH2+][C@H](c1ccc(Br)o1)c1ccc(C)cc1C,C35468025_decoy,CP3A4,Decoy,0,-6.84786,-6.38,-3.14,-5.534279429554541
CC[NH2+][C@H](c1ccc(C)s1)[C@@H]1Cc2ccccc2O1,C35510150_decoy,CP3A4,Decoy,0,-7.69971,-6.67,-1.92,-5.979661242846318
CC[NH2+][C@H](c1ccc(C)o1)c1csc2ccccc12,C35554856_decoy,CP3A4,Decoy,0,-7.66852,-8.43,-2.76,-6.867318367779231
Cc1ccc(C(C)(C)C)c2c1[C@@H]([NH2+]C(C)C)CCCO2,C35653183_decoy,CP3A4,Decoy,0,-6.62167,-8.25,-3.41,-5.642537514162079
CC[NH2+][C@H]1c2cc(Cl)cc(Br)c2OC[C@@H]1C,C35755020_decoy,CP3A4,Decoy,0,-7.6446,-6.14,-1.8,-4.962396148184208
Cc1nc([C@@H](C)[NH2+][C@H]2C[C@H](C)CC[C@@H]2C(C)C)cs1,C37033970_decoy,CP3A4,Decoy,0,-8.99752,-6.48,-3.33,-6.530713181047378
Cc1cc(C)c([C@@H](C)Nc2ccc(F)c(F)c2)c(C)[nH+]1,C37201752_decoy,CP3A4,Decoy,0,-5.91773,-8.07,-2.85,-5.679392220082428
C[C@@H](Nc1ccccc1Br)C1CC[NH+](C)CC1,C37209915_decoy,CP3A4,Decoy,0,-7.33017,-6.07,-1.69,-4.977058885349395
Cc1cc(C)c([C@@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)c(C)n1,C37215017_decoy,CP3A4,Decoy,0,-7.50581,-7.27,-1.57,-6.337044194368826
CCN[C@@H]1CC[NH+]([C@@H](C)C23CC4CC(CC(C4)C2)C3)C1,C37241179_decoy,CP3A4,Decoy,0,-8.0124,-7.78,-1.88,-6.365369389613004
CO[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1,C37318803_decoy,CP3A4,Decoy,0,-6.40595,-8.25,-1.76,-5.6520724420396045
Cc1c([C@H](C)[NH2+]C[C@H]2CCOC2)sc2ccccc12,C37738893_decoy,CP3A4,Decoy,0,-7.48256,-6.13,-4.54,-5.186237809391274
Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2cc(C)oc2C)c(C)c1,C37772238_decoy,CP3A4,Decoy,0,-6.56048,-7.8,-3.02,-6.194945058227099
C[NH2+][C@@H](c1ccc(F)c(F)c1)c1ccc2c(c1)CCCO2,C38058067_decoy,CP3A4,Decoy,0,-6.44926,-7.36,-1.85,-5.315180097266048
CC1(C)[C@H]2CC[C@]1(C)[C@H]([NH2+]Cc1cccc(C#N)c1)C2,C35041371_decoy,CP3A4,Decoy,0,-7.79766,-8.56,-2.07,-6.751116256099401
Cc1cc(C)c([C@H](C)[NH2+]C2=CC3=CC=N[C@@H]3C=C2)cc1C,C39559926_decoy,CP3A4,Decoy,0,-7.59424,-7.81,-3.09,-6.514708114463301
C[NH2+][C@H](C)c1sc(-c2c(C)cc(C)cc2C)nc1C,C40995403_decoy,CP3A4,Decoy,0,-7.02422,-6.47,-1.6,-5.146219696132454
C[NH2+][C@@H](C)c1sc(-c2c(C)cc(C)cc2C)nc1C,C40995405_decoy,CP3A4,Decoy,0,-7.54101,-6.36,-3.34,-5.260748965651987
c1ccc2c(-c3nc(C[NH2+]C4CC4)cs3)cccc2c1,C41010181_decoy,CP3A4,Decoy,0,-8.26038,-7.57,-2.13,-6.082608481797601
C[NH2+][C@@]1(c2nc(C)c(C)s2)CCC(C)(C)c2ccccc21,C41185367_decoy,CP3A4,Decoy,0,-8.21691,-7.04,-2.12,-5.761882037221328
C[NH2+][C@]1(c2nc(C)c(C)s2)C[C@@H](C)CC[C@@H]1C(C)C,C41185532_decoy,CP3A4,Decoy,0,-7.0836,-6.31,-0.95,-6.24416323112438
C[NH2+][C@H](c1nc2c(s1)CCC2)c1c(C)cc(C)cc1C,C41187649_decoy,CP3A4,Decoy,0,-6.7495,-8.38,-0.81,-6.09991872404322
C[NH2+][C@@]1(c2nc3c(s2)CCC3)C[C@H](C)CC(C)(C)C1,C41188000_decoy,CP3A4,Decoy,0,-7.99788,-7.31,-3.28,-5.389367486387137
C[NH2+][C@]1(c2nc3c(s2)CCC3)C[C@H](C)CC(C)(C)C1,C41188005_decoy,CP3A4,Decoy,0,-7.491,-7.16,-1.29,-5.233710028421851
Cc1nc([C@@]2([NH2+]C(C)C)CCCc3ccccc32)sc1C,C41196857_decoy,CP3A4,Decoy,0,-7.41198,-6.9,-2.75,-5.847117227200129
C1CCC([C@H]([NH2+]C2CC2)c2nc3c(s2)CCC3)CC1,C41201021_decoy,CP3A4,Decoy,0,-8.33957,-6.65,-1.64,-6.486903402129674
CC[C@H]1CC[NH+](C(C)(C)CC(C)(C)C)CC[C@H](C)N1,C43437137_decoy,CP3A4,Decoy,0,-6.95205,-6.6,-2.31,-5.919532312158161
CC[NH2+][C@H](c1ccc(C)o1)c1cc2c(s1)CCCC2,C43610752_decoy,CP3A4,Decoy,0,-7.81575,-6.55,-5.14,-6.29826590566104
C[NH2+][C@H]1c2ccccc2C[C@@H]1Oc1ccccc1C(C)C,C44058136_decoy,CP3A4,Decoy,0,-7.15094,-7.81,-3.73,-5.912923758384256
CC[NH2+][C@@H]1c2ccccc2C[C@H]1O[C@@H]1CCC[C@H](C)C1,C44099791_decoy,CP3A4,Decoy,0,-7.57591,-6.99,-1.93,-6.102617980827898
CC[NH+](C1CCCCC1)[C@@H]1CCc2ccccc2[C@@H]1O,C44113454_decoy,CP3A4,Decoy,0,-7.59531,-6.72,-1.68,-5.540669403943385
Cc1ccc([C@H]2NC=CC=[NH+][C@H]2c2ccc(C)cc2)cc1,C44477950_decoy,CP3A4,Decoy,0,-7.03305,-8.32,-1.79,-5.7765611585975805
C[NH2+][C@@H](c1nc2c(s1)CCCC2)c1cc(C)ccc1C,C49671002_decoy,CP3A4,Decoy,0,-7.86735,-8.1,-2.49,-6.266064457579937
CCc1cc(NC)c2cc(Br)cc(C)c2[nH+]1,C50868888_decoy,CP3A4,Decoy,0,-7.00598,-6.0,-1.97,-5.079229852156282
C[NH2+]Cc1ccc(CN2CCCc3cc(C)ccc32)cc1,C52423107_decoy,CP3A4,Decoy,0,-7.47847,-8.99,-2.35,-6.411899086885882
C[NH2+][C@H](c1ccc2c(c1)CCCO2)c1cc(C)ccc1F,C52982625_decoy,CP3A4,Decoy,0,-7.03723,-7.76,-2.07,-6.366555333651581
CCc1cccc(C)c1NC1=[NH+]C2(CCCC2)CS1,C53045066_decoy,CP3A4,Decoy,0,-7.25504,-7.05,-1.7,-5.828134080982667
C[NH2+][C@@H](C)c1sc(Cc2cc(C)cc(C)c2)nc1C,C53749769_decoy,CP3A4,Decoy,0,-7.76739,-7.98,-4.25,-5.770022476404844
Brc1cn(CC[C@H]2CCCC[NH2+]2)c2ccccc12,C55310476_decoy,CP3A4,Decoy,0,-7.65034,-6.87,-1.56,-4.807974082749075
CC(C)N1CCC([NH2+][C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1,C34995683_decoy,CP3A4,Decoy,0,-7.4715,-6.96,-1.52,-5.916223900809602
Cc1cc(C)c([C@@H](C)NC[C@@H]2CCC[NH+](C)C2)cc1C,C44534197_decoy,CP3A4,Decoy,0,-6.75969,-8.07,-3.49,-6.0143855794847685
CCC1(CC)CC[NH+]([C@@H]2CCc3ccccc3[C@H]2O)CC1,C62955692_decoy,CP3A4,Decoy,0,-7.90854,-7.59,-3.53,-6.451952889180871
C[C@@H](CNc1ccccc1)[NH+]1CCC2(CCCC2)CC1,C62958987_decoy,CP3A4,Decoy,0,-7.41192,-7.62,-0.75,-6.36178998614583
C[C@H]1[C@@H](NC2=[NH+][C@H](c3ccccc3)CS2)CCC[C@@H]1C,C63001370_decoy,CP3A4,Decoy,0,-7.61969,-7.56,-3.34,-5.784459469834742
CC[NH2+][C@H](C)c1oc2c(C)cc(Br)cc2c1C,C63061494_decoy,CP3A4,Decoy,0,-7.38357,-7.1,-2.39,-5.49023462103495
C[C@H](/[NH+]=C/c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2,C16134303_decoy,CP3A4,Decoy,0,-8.20649,-8.08,-0.91,-6.50426837789461
O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1,C00754819_decoy,CP3A4,Decoy,0,-9.55311,-9.51,-2.39,-10.498067735319104
C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(-c2ccccc2)cc1,C08624415_decoy,CP3A4,Decoy,0,-9.7377,-11.39,-2.51,-9.315614577385409
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccccc1Sc1ccc(Cl)cc1,C09491957_decoy,CP3A4,Decoy,0,-10.4702,-11.18,-4.28,-9.561388746854576
CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc(-c3ccccc3)cn2N)cs1,C09647072_decoy,CP3A4,Decoy,0,-10.9714,-10.76,-2.96,-9.430349798072369
CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(Br)o1,C10039949_decoy,CP3A4,Decoy,0,-8.7025,-7.57,-2.59,-7.093208930864829
C[C@H]1Oc2ccccc2N(CC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)C1=O,C10699947_decoy,CP3A4,Decoy,0,-8.83857,-11.44,-3.49,-8.93930965891273
COc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1OCC(=O)Nc1ccccc1Cl,C11336035_decoy,CP3A4,Decoy,0,-9.35629,4.44,-1.79,-1.7691811289320996
O=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NC12CC3CC(CC(C3)C1)C2,C11481443_decoy,CP3A4,Decoy,0,-10.3012,-8.72,-1.38,-8.579956191800346
C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccc2ccccc12,C12569779_decoy,CP3A4,Decoy,0,-10.1829,-9.55,-3.01,-11.619666943942894
O=C(CNc1cccc(OC2CCCC2)c1)Nc1cc2c(cc1Br)OCCO2,C12537139_decoy,CP3A4,Decoy,0,-9.54704,-9.81,-2.51,-8.58424615322809
CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)cc1,C01375673_decoy,CP3A4,Decoy,0,-11.3216,-10.29,-4.21,-10.081522764404951
CCC(=O)Nc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)ccc1C,C01326311_decoy,CP3A4,Decoy,0,-11.1435,-9.76,-3.05,-8.978443131037785
CCCn1c(SCc2nc(N)c3c(C)c(C)sc3n2)nc2sc3c(c2c1=O)CCC3,C10396025_decoy,CP3A4,Decoy,0,-11.9698,-8.64,-4.07,-8.599697389951462
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1cccc2c(Br)cccc12,C01180664_decoy,CP3A4,Decoy,0,-9.11208,-8.11,-1.58,-7.907708008965449
Cc1ccc(Cn2nc(C)c(C(=O)NNC(=O)CC34CC5CC(CC(C5)C3)C4)c2Cl)cc1,C14844982_decoy,CP3A4,Decoy,0,-10.1288,-10.19,-1.87,-9.495232094690026
CNC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1,C16613859_decoy,CP3A4,Decoy,0,-10.5613,-10.85,-2.44,-10.135405075201009
Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3cc(F)ccc3F)nc21,C17143750_decoy,CP3A4,Decoy,0,-10.1141,-10.83,-4.49,-9.871935502552828
COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NNC(=O)c5cccc(N(C)C)c5)(C4)C2)C3)cc1,C17252516_decoy,CP3A4,Decoy,0,-10.7993,-9.43,-2.47,-8.424023126067324
C=CCn1c(SCc2nc(N)c3ccccc3n2)nc2sc3c(c2c1=O)CC[C@H](C)C3,C18257015_decoy,CP3A4,Decoy,0,-10.9114,-9.76,-2.23,-8.707255981970263
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1,C18284262_decoy,CP3A4,Decoy,0,-9.88745,-9.13,-5.35,-7.823449296818636
O=C1/C(=C\NCCc2ccc(O)cc2)C(c2ccccc2)=NN1c1nc2ccccc2s1,C19631907_decoy,CP3A4,Decoy,0,-8.3353,-10.66,-1.05,-8.66778793417556
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc(Br)c1O,C01454485_decoy,CP3A4,Decoy,0,-9.10664,-7.84,-2.52,-7.129872085424554
CCNC(=O)NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12,C09741774_decoy,CP3A4,Decoy,0,-9.5531,-9.3,-1.02,-9.074464117761943
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC,C21250611_decoy,CP3A4,Decoy,0,-8.8397,14.19,-4.02,2.3519717694617537
CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1,C21722871_decoy,CP3A4,Decoy,0,-9.38476,-9.42,-4.16,-9.417974893848791
O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1C[C@@H](O)COc1ccc(-c2ccccc2)cc1,C24950566_decoy,CP3A4,Decoy,0,-9.80242,-10.92,-3.16,-8.242531488417448
COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,C26685984_decoy,CP3A4,Decoy,0,-8.53411,32.79,-5.12,9.316047669332644
COc1ccc(-c2nc3c(s2)C[NH+]([C@@H](C(=O)[O-])c2c[nH]c4cc(Cl)ccc24)CC3)cc1,C31814317_decoy,CP3A4,Decoy,0,-9.42696,-8.45,-1.55,-7.502438023395122
CC(C)OC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(C(F)(F)F)cc1,C33780881_decoy,CP3A4,Decoy,0,-8.13479,-4.53,-4.35,-3.8875282698083815
Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)c(C)c2cc1C,C34988868_decoy,CP3A4,Decoy,0,-10.8015,-9.83,-4.75,-10.275340514392378
C[C@H](Sc1nnc(NC2CCCCC2)s1)C(=O)/C(C#N)=C1\Nc2ccccc2S1,C23893520_decoy,CP3A4,Decoy,0,-10.0262,-8.81,-1.95,-8.323035265350851
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1OC,C14479139_decoy,CP3A4,Decoy,0,-9.88148,-10.06,-4.1,-8.805296921544938
CCCCN1C(=O)[C@@H](C(=O)Nc2nc3ccc(Br)cc3s2)[C@@H](O)c2ccccc21,C38904332_decoy,CP3A4,Decoy,0,-10.3148,-9.0,-3.47,-7.99262066875198
CC(/C=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)=C/c1ccccc1,C39843463_decoy,CP3A4,Decoy,0,-7.87599,-10.3,-2.72,-7.730910314117913
CCC[C@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)COc1ccc(Cl)cc1,C39920453_decoy,CP3A4,Decoy,0,-9.20828,-10.02,-3.37,-8.631502820011452
CCOC(=O)c1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccccc1,C39967498_decoy,CP3A4,Decoy,0,-9.07183,-9.0,-4.48,-10.20158542669507
CCOc1cc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)ccc1O,C40337820_decoy,CP3A4,Decoy,0,-9.74377,-10.9,-3.03,-9.994775557745117
CSc1ccc([C@@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1,C39898805_decoy,CP3A4,Decoy,0,-8.51433,-9.29,-4.93,-7.663650234772296
COCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(Br)c1,C38704719_decoy,CP3A4,Decoy,0,-8.5507,-8.61,-4.99,-7.429510437696213
COCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(Br)cc1,C38704803_decoy,CP3A4,Decoy,0,-8.62008,-8.33,-2.7,-7.510442651316375
CC(C)c1ccc(-c2nc(C(=O)N(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cs2)cc1,C45527674_decoy,CP3A4,Decoy,0,-10.8973,-9.73,-4.09,-8.408276568611031
Cc1ccc(C(C)C)c(OCC(=O)N/N=C2/C(=O)Nc3cc(Br)c(C)cc32)c1,C12040251_decoy,CP3A4,Decoy,0,-8.95621,-9.14,-3.27,-7.960145518937037
CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2O)cc1,C01464826_decoy,CP3A4,Decoy,0,-9.69677,21.86,-3.26,5.043748655567662
COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2OC)N3)cc1,C58848475_decoy,CP3A4,Decoy,0,-10.357,-9.29,-1.79,-9.760986006085972
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1,C58912652_decoy,CP3A4,Decoy,0,-9.84479,6.51,-3.83,-1.2302287324016845
Cc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c(C)n1-c1ccccc1Cl,C58913710_decoy,CP3A4,Decoy,0,-9.67172,-9.29,-3.24,-8.08362357247022
O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1cccc(Cl)c1Cl,C59042005_decoy,CP3A4,Decoy,0,-8.91601,-7.47,-3.17,-6.820110141822327
O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1nc2ccc(Br)cc2s1,C59774546_decoy,CP3A4,Decoy,0,-9.47549,-10.32,-2.67,-7.592319734697677
CC[C@]1(c2ccc(NC(=O)Cc3coc4cc(C)c(C(C)C)cc34)cc2)CCC(=O)NC1=O,C59989487_decoy,CP3A4,Decoy,0,-10.048,-11.13,-2.24,-9.206305722439025
Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c(C)c1,C23643934_decoy,CP3A4,Decoy,0,-9.7529,-9.68,-3.51,-8.263089820449917
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c2n1,C06786909_decoy,CP3A4,Decoy,0,-8.77026,-8.52,-3.82,-7.363585393202632
C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)oc2c1,C08765150_decoy,CP3A4,Decoy,0,-10.023,-9.49,-4.28,-8.389435815748884
C[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1,C09008384_decoy,CP3A4,Decoy,0,-10.959,-11.51,-2.91,-10.061530858706051
CC[NH+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2Br)C1,C09151115_decoy,CP3A4,Decoy,0,-9.05285,-7.77,-3.78,-7.320813580740507
COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1Br,C09155990_decoy,CP3A4,Decoy,0,-9.0144,-7.32,-2.69,-7.472647720082481
Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1,C09165253_decoy,CP3A4,Decoy,0,-9.49227,-10.7,-2.56,-9.205975825147098
COC(=O)c1ccc([C@H]2N=C(c3ccc(Br)cc3)C[C@H](c3ccccc3O)[NH2+]2)cc1,C09542027_decoy,CP3A4,Decoy,0,-7.46664,-9.95,-4.48,-7.043551623072645
CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)s2)sc2c1CC(C)(C)[NH2+]C2(C)C,C10061552_decoy,CP3A4,Decoy,0,-9.49956,-8.63,-1.43,-8.265073511013009
Cc1cccc2sc(NC(=O)C(=O)NC[C@H](c3cccc4ccccc34)[NH+](C)C)nc12,C10085696_decoy,CP3A4,Decoy,0,-8.80652,-9.67,-3.94,-9.185001184458429
Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1,C12005151_decoy,CP3A4,Decoy,0,-9.38523,-10.5,-4.5,-9.008939368761997
CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[NH+]1Cc1cc2ccccc2[nH]c1=O,C12072510_decoy,CP3A4,Decoy,0,-9.76916,-10.27,-1.19,-8.831173394974027
O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@H]([NH2+]C1CCCC1)CC3,C12161956_decoy,CP3A4,Decoy,0,-10.589,-10.18,-2.4,-9.69652392432769
CCOC(=O)C[NH+]1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(O)cc1,C12311761_decoy,CP3A4,Decoy,0,-8.99343,-8.26,-2.92,-7.6515732938651535
Oc1cccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2ccc(Oc3ncccn3)cc2)c1,C12571453_decoy,CP3A4,Decoy,0,-10.1442,-9.94,-2.83,-8.282552278920623
Cc1cc(Br)ccc1NC(=O)C[NH+](C)[C@H](C)C(=O)Nc1cccc2ccccc12,C12695459_decoy,CP3A4,Decoy,0,-8.5254,-9.17,-4.33,-8.528898088645109
COc1ccc([C@@H]2C[C@@H](OC(=O)CCc3ccc(O)cc3)C[C@@H]3CCCC[NH+]32)cc1O,C13407230_decoy,CP3A4,Decoy,0,-8.88302,-10.31,-4.38,-7.4581102708279
O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CC[NH+](Cc1ccc3nsnc3c1)CC2,C15001397_decoy,CP3A4,Decoy,0,-9.18201,3.02,-4.0,-2.239126609221912
Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3ccc(OC4CCCC4)cc3)c(O)c2n1,C15015895_decoy,CP3A4,Decoy,0,-10.1967,-0.19,-5.08,-4.292085521007864
CC1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCCC3)CC1,C15946527_decoy,CP3A4,Decoy,0,-10.3817,-9.01,-4.57,-9.501637560660043
NC(=O)[C@H]1CCCC[NH+]1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2,C16047073_decoy,CP3A4,Decoy,0,-9.54677,-10.13,-1.36,-8.629836360213416
CC[NH+]1CCc2c(sc(-n3cccc3)c2[C@H](C)NC(=O)NC23CC4CC(CC(C4)C2)C3)C1,C20532252_decoy,CP3A4,Decoy,0,-10.2582,-9.38,-1.73,-8.813069518201257
CCc1ccc(/[NH+]=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C)c(C)c2)cc1,C20617405_decoy,CP3A4,Decoy,0,-10.343,-10.07,-3.23,-9.880212172175014
CC(C)(C)c1cc(/C=N/N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O,C09482275_decoy,CP3A4,Decoy,0,-9.03012,-8.63,-3.35,-7.272366594056523
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)Cc1ccc(OC(F)F)cc1,C20687746_decoy,CP3A4,Decoy,0,-8.79957,-10.05,-3.93,-8.342794154275142
O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCCC[NH+]1CCCC1,C20988263_decoy,CP3A4,Decoy,0,-8.68494,-10.03,-1.95,-8.06978507957428
C[C@H](C(=O)Nc1ccc(Br)cc1F)[NH+](C)CC(=O)Nc1ccccc1Br,C23038652_decoy,CP3A4,Decoy,0,-8.64319,-7.78,-3.05,-8.456496664071743
Cc1c(C#N)c(NC(=O)C[NH+]2CC=C(c3ccc(O)cc3)CC2)n(C2CCCCC2)c1C,C25680456_decoy,CP3A4,Decoy,0,-9.6579,-10.37,-2.31,-8.22906387763222
Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c(Br)c1,C29148946_decoy,CP3A4,Decoy,0,-8.21185,-10.23,-2.16,-8.112950199544017
Cc1ccc(NC(=O)NC(=O)[C@@H](C)[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1,C29235917_decoy,CP3A4,Decoy,0,-8.64929,-10.54,-3.44,-8.93338601642704
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](C/C=C/c2ccccc2)CC1,C24071542_decoy,CP3A4,Decoy,0,-10.464,-10.3,-3.62,-10.927345167736473
Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N[C@H]3CCC[C@H](C)[C@@H]3C)cc12,C36075009_decoy,CP3A4,Decoy,0,-10.5452,-9.35,-1.8,-9.651765503891475
C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1,C00970742_decoy,CP3A4,Decoy,0,-9.80351,-9.96,-2.92,-8.282939183872417
COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1,C08385082_decoy,CP3A4,Decoy,0,-8.7347,-8.67,-4.89,-7.816245745542055
CCOc1ccccc1NC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1,C38517674_decoy,CP3A4,Decoy,0,-9.18703,-9.1,-3.39,-7.586709316574039
Cc1cccc(N[C@@H](c2ccc(Cl)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)[nH+]1,C38547559_decoy,CP3A4,Decoy,0,-9.24816,-10.05,-4.85,-9.23964648783466
O=C(CS[C@H]1Nc2ccccc2N1Cc1ccccc1)N/N=C/C1=c2ccccc2=[NH+]C1,C38937219_decoy,CP3A4,Decoy,0,-9.70457,-10.07,-4.13,-8.675583495607388
O=C(NC1CCCCCC1)[C@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2,C39633764_decoy,CP3A4,Decoy,0,-10.0699,-10.56,-3.66,-9.141434311455164
CC1(C)C[C@@H]2C[C@@](C)(CN2c2nc[nH+]c(N(Cc3ccccc3)c3ccccn3)c2N)C1,C40735296_decoy,CP3A4,Decoy,0,-8.61726,-10.83,-3.0,-7.975540412727084
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1)C(=O)NC1CCCC1,C44658317_decoy,CP3A4,Decoy,0,-10.0408,-9.01,-3.16,-7.977053657162736
COc1ccccc1-c1nc(COC(=O)c2sc3[nH+]c(C)cc(C)c3c2N)cs1,C46586099_decoy,CP3A4,Decoy,0,-7.28806,-8.57,-3.31,-6.733005568187157
Cc1cc(C)cc(/[NH+]=c2/oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2F)c1,C02953194_decoy,CP3A4,Decoy,0,-9.45549,9.35,-5.34,-0.0455595199933404
CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1,C15947159_decoy,CP3A4,Decoy,0,-10.8502,-8.49,-3.74,-7.829989613666091
Cc1c(O)ccc2c1OC(=O)[C@@H](CCC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)[C@H]2C,C63486021_decoy,CP3A4,Decoy,0,-9.21479,-9.71,-2.42,-8.070940054556617
O=C(/N=C(/NCCC1=c2ccccc2=[NH+]C1)Nc1ccccc1)c1ccc(Br)cc1,C63588685_decoy,CP3A4,Decoy,0,-9.12807,-10.45,-4.01,-8.720407943680346
COc1ccc(NC(=O)[C@@H](NC(=O)CC2=c3ccccc3=[NH+]C2)c2ccc(C)cc2)cc1,C63617059_decoy,CP3A4,Decoy,0,-8.71142,-9.31,-2.22,-7.918922126385328
CCOc1ccccc1CNC(=O)[C@@H]1[NH+]=c2ccccc2=C1NC(=O)c1ccc(C)cc1,C63752464_decoy,CP3A4,Decoy,0,-8.94194,-10.55,-4.37,-9.469559138639562
O=C(NC[C@@H]1COc2ccccc2O1)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1,C64175259_decoy,CP3A4,Decoy,0,-9.02774,-10.66,-1.93,-8.338167040863526
CCCNC(=O)C1CCN(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)[C@H]2CC=CS2)CC1,C64202776_decoy,CP3A4,Decoy,0,-10.3505,-8.95,-4.55,-8.040073877134475
O=C(N/N=C/c1ccc(O)cc1)[C@H]1[NH+]=c2ccc(Br)cc2=C1c1ccccc1,C64277651_decoy,CP3A4,Decoy,0,-8.78661,-11.68,-0.99,-8.997418513878578
CC1=C(S(=O)(=O)NC[C@@H](C2=c3ccccc3=[NH+]C2)c2ccccc2Cl)[C@@H](C)ON1,C64713479_decoy,CP3A4,Decoy,0,-7.8595,-8.57,-3.78,-7.120685939832227
Cc1cn2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1,C08708329_decoy,CP3A4,Decoy,0,-8.9064,-8.54,-3.17,-7.171791070316792
Cc1sc2nc(CSc3ccccc3)nc(N3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c2c1C,C09536460_decoy,CP3A4,Decoy,0,-10.6868,-9.65,-3.9,-7.884708711197434
Cc1c(C)n2c3c(=O)n(CCC[NH+](C)Cc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1,C10108279_decoy,CP3A4,Decoy,0,-7.35353,-9.66,-2.8,-7.403485401864249
Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)C[NH+]2CCCCC2)cc1,C10435185_decoy,CP3A4,Decoy,0,-9.93463,-12.02,-3.16,-11.547829030699344
COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCC[NH+](Cc1cn(C)nc1C)C2,C11912905_decoy,CP3A4,Decoy,0,-10.5875,-9.77,-3.37,-9.786271327276296
CC[NH+](CC)CCn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12,C10103752_decoy,CP3A4,Decoy,0,-9.22078,-8.7,-2.26,-7.72348620823032
Cc1csc2nc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)cc(=O)n12,C09139955_decoy,CP3A4,Decoy,0,-10.5255,-9.72,-4.32,-8.724641705709333
COP(=Nc1ccc([N+](=O)[O-])cc1)(OC)C1=C([NH+]2CCOCC2)C(=Cc2ccccc2)CCC1,C13305363_decoy,CP3A4,Decoy,0,-8.30526,-9.71,-2.56,-8.03949202299258
C[NH+](C)CCCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc3c(c2c1=O)CCCC3,C22215354_decoy,CP3A4,Decoy,0,-10.6717,-8.42,-2.78,-8.686367108234787
Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1,C17012851_decoy,CP3A4,Decoy,0,-11.2393,-7.83,-4.1,-8.032415932798019
C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)CC1,C23849344_decoy,CP3A4,Decoy,0,-10.4996,-9.15,-1.85,-7.386028260109478
CCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)[nH+]c3cccnc32)cc1,C33139362_decoy,CP3A4,Decoy,0,-9.58345,-10.64,-3.84,-9.30926330399371
Cc1cccc(-n2c(CN3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)[nH+]c3cccnc32)c1,C33139397_decoy,CP3A4,Decoy,0,-9.33422,-11.99,-2.63,-9.088173981133028
Cc1cc(C)c(S(=O)(=O)N2CCc3nc(-c4ccccc4)nc(N4CC[NH+](C)CC4)c3C2)c(C)c1,C33599144_decoy,CP3A4,Decoy,0,-9.10678,-10.45,-3.54,-7.297931652741102
CC1(C)Cc2c(sc3nc(-c4ccccc4)nc(N4CC[NH+](CC(=O)N5CCCC5)CC4)c23)CO1,C34749863_decoy,CP3A4,Decoy,0,-10.7008,6.35,-3.85,-1.6896631737741477
Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)c3c(F)cccc3F)C4)CC2)cc1,C34756363_decoy,CP3A4,Decoy,0,-11.013,17.71,-3.87,2.4350090680908845
C=C(C)C[NH+]1CCN(c2nc(SCC(=O)N3CCOCC3)nc3sc4c(c23)CCCC4)CC1,C34756662_decoy,CP3A4,Decoy,0,-10.9758,-9.18,-2.67,-9.049454159990058
C[NH+](C)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1,C35486920_decoy,CP3A4,Decoy,0,-7.84219,-8.03,-2.25,-7.266877904720549
Cc1ccc(-n2c(SCc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)nnc2-c2cccs2)cc1,C35590232_decoy,CP3A4,Decoy,0,-9.99989,19.77,-4.06,3.958809727821316
C[NH+]1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2ccccc2)CC3)CC1,C35920087_decoy,CP3A4,Decoy,0,-8.72413,-10.25,-4.05,-8.210294736657511
C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)n1,C36045190_decoy,CP3A4,Decoy,0,-10.2326,-10.64,-3.69,-11.221692408246508
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(N3CC[NH+](C/C=C/c4ccccc4)CC3)c([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2C1,C36213636_decoy,CP3A4,Decoy,0,-9.91491,-8.84,-1.97,-7.846967559034684
CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)c1cccc(F)c1)CC2,C34676594_decoy,CP3A4,Decoy,0,-10.2331,18.0,-1.52,2.8066772232894404
COc1cc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC,C38712863_decoy,CP3A4,Decoy,0,-8.94993,-9.38,-3.81,-8.265823794733231
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCC[NH+](C)C)[C@@H]3c1cccc(Br)c1,C38726894_decoy,CP3A4,Decoy,0,-9.31701,-8.98,-3.83,-7.861669572133799
Cc1ccc(Cl)c2sc(N(CCC[NH+](C)C)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12,C36644855_decoy,CP3A4,Decoy,0,-10.7569,-8.55,-2.34,-8.736026450091186
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@@H]1C1=NN(C(=O)[C@@H]2CCCO2)[C@@H](c2ccco2)C1,C39964706_decoy,CP3A4,Decoy,0,-10.1143,-10.88,-1.93,-9.069355790188416
COc1ccc2c(c1)=[NH+]C(=O)[C@@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)c1cccc(F)c1)C=2,C40010194_decoy,CP3A4,Decoy,0,-9.41335,-10.62,-4.16,-9.476396392974216
COc1ccc2c(c1)=[NH+]C(=O)[C@@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)c1ccccc1F)C=2,C40010731_decoy,CP3A4,Decoy,0,-9.16179,-9.21,-4.56,-8.688988306094247
O=C(C[NH+]1CCCC[C@@H]1c1nc(-c2ccccc2)no1)N1N=C(c2cccs2)C[C@H]1c1ccco1,C62613468_decoy,CP3A4,Decoy,0,-9.98971,-11.38,-2.0,-9.967058160953414
CC(C)c1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N23)cc1,C63136857_decoy,CP3A4,Decoy,0,-10.4454,18.28,-3.51,2.3991812271286306
CC(C)c1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1,C63136859_decoy,CP3A4,Decoy,0,-10.244,-3.09,-3.26,-4.192982880415155
COc1ccc(OC)c([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N23)c1,C63137688_decoy,CP3A4,Decoy,0,-9.97537,-11.61,-2.0,-9.281905846949872
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1,C63139652_decoy,CP3A4,Decoy,0,-8.51212,-12.09,-1.83,-10.169191289239604
CCOc1ccccc1[C@@H]1[C@@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12,C63140578_decoy,CP3A4,Decoy,0,-7.44105,-11.26,-0.5,-10.321763875620302
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc2c(c1)OCO2,C63141127_decoy,CP3A4,Decoy,0,-10.1504,-11.45,-3.15,-7.963916221993823
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccccc1F,C63141625_decoy,CP3A4,Decoy,0,-9.01946,-13.24,-2.5,-8.591375602009895
COC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2CN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,C63350916_decoy,CP3A4,Decoy,0,-10.4892,26.54,-2.67,6.037445258574431
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccccc3)N2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl,C63351455_decoy,CP3A4,Decoy,0,-10.2624,-10.34,-2.39,-8.536931442498211
CCc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1,C63372546_decoy,CP3A4,Decoy,0,-10.098,-9.67,-3.63,-7.967857106155733
CCc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C23)cc1,C63372550_decoy,CP3A4,Decoy,0,-9.98326,-5.01,-2.76,-4.576136744365689
CCCOc1ccc([C@H]2CN3C(=O)CN([C@@H](C)CC)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1OC,C63372697_decoy,CP3A4,Decoy,0,-9.75577,-9.42,-3.47,-10.582723907112497
CCCOc1ccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OC,C63374470_decoy,CP3A4,Decoy,0,-9.84126,-10.97,-1.92,-8.879435311470836
CCCOc1ccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C23)cc1OC,C63374473_decoy,CP3A4,Decoy,0,-9.71171,-9.35,-3.51,-8.749770204698436
CCOc1ccc([C@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@H]3[C@H]3[NH+]=c4ccccc4=C23)cc1OC,C63375322_decoy,CP3A4,Decoy,0,-9.40574,-9.01,-1.8,-10.605129978595002
COc1cccc(C(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1,C63526813_decoy,CP3A4,Decoy,0,-9.97479,-9.49,-3.72,-9.011563745161148
COc1cc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(SC)cc2)cc(OC)c1OC,C63697591_decoy,CP3A4,Decoy,0,-11.5123,-7.37,-2.24,-8.237113408662422
O=C1[C@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccccc1F,C63761096_decoy,CP3A4,Decoy,0,-9.34292,-8.91,-4.59,-7.526548768483499
COC(=O)c1sc2nc(C)nc(S[C@H](C(=O)C3=c4ccccc4=[NH+]C3)c3ccccc3)c2c1C,C40051788_decoy,CP3A4,Decoy,0,-10.7759,-10.51,-1.54,-10.518235871895817
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C4=c5ccccc5=[NH+]C4)CC3)cc2)cc1,C63908545_decoy,CP3A4,Decoy,0,-10.1037,-11.25,-3.04,-8.66313924923119
Cc1coc2cc3oc(=O)c(CC(=O)N4CC[NH+](C/C=C/c5ccccc5)CC4)c(C)c3cc12,C08764907_decoy,CP3A4,Decoy,0,-9.37968,-7.77,-4.21,-7.289078177635074
O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12,C09158449_decoy,CP3A4,Decoy,0,-9.1589,-11.66,-4.74,-9.465302100936915
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[NH+]2[C@@H]3C(=O)c2cccs2)c(C)c1,C09307408_decoy,CP3A4,Decoy,0,-9.83484,-10.47,-4.19,-8.919767080359673
Cc1cc(C)nc(Sc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)n1,C09365076_decoy,CP3A4,Decoy,0,-9.8872,-8.52,-3.27,-7.942673706631659
CCS(=O)(=O)c1cccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)c1,C09385302_decoy,CP3A4,Decoy,0,-9.36964,-7.95,-3.65,-7.865741876058216
C=CCc1cccc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12,C09446148_decoy,CP3A4,Decoy,0,-9.4316,-10.7,-2.43,-9.56998781332856
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[NH+]1[C@@H]2C(=O)C(C)(C)C,C09499066_decoy,CP3A4,Decoy,0,-8.94542,-9.55,-3.98,-7.811243378049796
Cc1ccc2nc(-c3ccccc3)c(C[NH+]3CCN(S(=O)(=O)c4cccs4)CC3)n2c1,C09595405_decoy,CP3A4,Decoy,0,-9.36427,-9.79,-2.42,-8.899123662550332
Cc1ccn([C@H](C(=O)c2ccccc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)c1,C09601248_decoy,CP3A4,Decoy,0,-8.73542,-11.23,-4.21,-8.539067720931566
Cc1cc(=O)c(C(=O)N2CC[NH+](C(C)C)CC2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2,C11872268_decoy,CP3A4,Decoy,0,-11.1719,-10.29,-2.1,-8.761457783569652
O=C([C@H]1CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)N1CCN(c2cccc[nH+]2)CC1,C12003674_decoy,CP3A4,Decoy,0,-10.5783,-10.63,-2.33,-12.331378408939637
COc1ccc(C[NH+]2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC,C12028046_decoy,CP3A4,Decoy,0,-9.15748,-8.13,-4.42,-8.514040234548045
O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@H](c1ccco1)[NH+]1CCCC1,C12062782_decoy,CP3A4,Decoy,0,-9.07032,-9.72,-3.48,-9.227159567814184
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1,C12573092_decoy,CP3A4,Decoy,0,-9.81288,-7.83,-2.2,-6.573479041578155
Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1,C12642245_decoy,CP3A4,Decoy,0,-9.36962,-9.64,-0.74,-10.229506368989997
C[NH+](CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1,C13020613_decoy,CP3A4,Decoy,0,-9.94853,-9.29,-2.6,-8.351027989601404
CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH+]1CCC3(C=Cc4ccccc43)CC1)CC2,C14543264_decoy,CP3A4,Decoy,0,-10.0662,-10.92,-3.88,-12.495519795701622
C[NH+](C)[C@@H](C/N=C/C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21)c1cccs1,C12546347_decoy,CP3A4,Decoy,0,-8.26716,-9.89,-4.01,-7.8897133152168815
C[NH+](CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C[C@H]1COc2ccccc2O1,C16378682_decoy,CP3A4,Decoy,0,-9.96786,-10.31,-2.93,-8.492894052469838
CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](N1CCC([NH+]3CCCCC3)CC1)CC2,C14539803_decoy,CP3A4,Decoy,0,-10.0626,-10.33,-2.86,-8.800493387599625
CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](N1CCC([NH+]3CCCCC3)CC1)CC2,C14539804_decoy,CP3A4,Decoy,0,-9.98717,-9.94,-3.81,-8.560379904848922
Brc1ccc(CN2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)cc1,C15779619_decoy,CP3A4,Decoy,0,-11.2381,-8.73,-1.1,-7.746685135661529
C[NH+]1CCN(Cn2nc(-c3sc4ccccc4c3Cl)n(-c3ccccc3)c2=S)CC1,C22036786_decoy,CP3A4,Decoy,0,-8.98293,-9.17,-3.35,-7.664438336426126
O=C(C[NH+]1CCN(c2nc(-c3ccccc3)nc3sc4c(c23)CCC4)CC1)N1CCCCC1,C34756918_decoy,CP3A4,Decoy,0,-9.88769,-4.18,-2.3,-4.272648729273001
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)C(C)(C)C)[C@H](C)C1,C34829790_decoy,CP3A4,Decoy,0,-8.51833,-10.04,-4.87,-7.7937824786606305
Cc1ccccc1[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)C(C)(C)C)[C@H](C)C1,C34829791_decoy,CP3A4,Decoy,0,-8.06357,-10.13,-2.27,-7.939745253980178
Cc1ccccc1[C@H]1c2ccsc2CC[NH+]1[C@@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1,C34830323_decoy,CP3A4,Decoy,0,-9.9461,-9.36,-1.85,-8.471584359792335
C[NH+](CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@H]1COc2ccccc2O1,C34871991_decoy,CP3A4,Decoy,0,-10.0395,23.61,-4.27,5.401901181996794
CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Br)c1,C35486346_decoy,CP3A4,Decoy,0,-8.42818,-8.83,-3.33,-7.830310020992628
COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1,C35486653_decoy,CP3A4,Decoy,0,-8.44987,-7.53,-2.56,-6.708235999598633
CCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)n1,C36028359_decoy,CP3A4,Decoy,0,-10.4821,-10.33,-2.33,-11.588730483476636
CC(=O)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@H]1c1ccccc1F,C38600639_decoy,CP3A4,Decoy,0,-11.1455,-11.52,-3.22,-11.307581255349412
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1C1=NN(C(=O)CCl)[C@H]([C@@H]2CC=CO2)C1,C38799076_decoy,CP3A4,Decoy,0,-10.517,-9.66,-1.91,-9.188323627968224
Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2,C23353570_decoy,CP3A4,Decoy,0,-10.4444,-10.43,-4.75,-8.228472147158016
Cc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)C=2,C39709268_decoy,CP3A4,Decoy,0,-8.8988,-10.99,-3.02,-8.223862835488386
CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH+](C)CC13CC4CC(CC(C4)C1)C3)C2,C14536403_decoy,CP3A4,Decoy,0,-9.99514,-9.01,-3.0,-10.848140329970926
C[C@@H]1[C@H](C)CCC[C@H]1[NH+](CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)Cc1c(F)cccc1Cl,C58210269_decoy,CP3A4,Decoy,0,-9.18115,-9.11,-2.5,-8.169293056296109
CC(=O)N1N=C([C@H]2C(=O)[NH+]=c3ccccc3=C2c2ccccc2)C[C@H]1c1ccc2ccccc2n1,C39780254_decoy,CP3A4,Decoy,0,-10.0561,-11.7,-3.49,-8.799581639892779
COc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1,C63137461_decoy,CP3A4,Decoy,0,-9.99522,-10.61,-3.03,-8.039576641684421
CC(C)c1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1,C63138931_decoy,CP3A4,Decoy,0,-9.20352,-11.07,-3.31,-8.448882249581372
COc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N23)cc1,C63139485_decoy,CP3A4,Decoy,0,-9.27296,-11.37,-4.34,-8.911513148953107
COc1ccc(CCN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@H]4[C@@H]3c3ccccc3)C2=O)cc1,C63139644_decoy,CP3A4,Decoy,0,-9.4186,-10.77,-1.07,-9.117004087330422
Cc1ccccc1[C@H]1[C@@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21,C63140782_decoy,CP3A4,Decoy,0,-8.6928,-12.47,-3.89,-8.771025634196606
COc1cccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C4CCCCCC4)CC(=O)N23)c1,C63140897_decoy,CP3A4,Decoy,0,-8.97259,-11.08,-2.14,-7.903631716224702
CC(C)CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(Br)cc2)C1=O,C63142157_decoy,CP3A4,Decoy,0,-9.35167,-10.2,-3.96,-7.608235142903648
CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2cccc(Br)c2)C1=O,C63142381_decoy,CP3A4,Decoy,0,-8.75591,-9.45,-3.17,-8.0604964930046
O=S(=O)(c1ccc(C2=NO[C@H](C(F)(F)F)C2)s1)N1CCC2=c3cc(F)ccc3=[NH+][C@@H]2C1,C63151205_decoy,CP3A4,Decoy,0,-9.29413,-9.24,-1.43,-9.187741892727002
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)CS[C@H](C)C1=NC(=O)C2=C(c3cccs3)CSC2=N1,C39943386_decoy,CP3A4,Decoy,0,-10.4851,1.03,-1.33,-3.3185412458132904
COc1ccc(-c2nc(CC(=O)N3CC[C@H]4[NH+]=c5ccc(F)cc5=C4C3)cs2)cc1OC,C63328840_decoy,CP3A4,Decoy,0,-9.77005,12.85,-2.79,1.1719447427341758
COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3C)C(=O)[C@]2(C)[C@H]2[NH+]=c3ccccc3=C12,C63372558_decoy,CP3A4,Decoy,0,-8.74451,-10.12,-1.58,-7.122523227487049
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1c[nH]c2ccccc12,C03600927_decoy,CP3A4,Decoy,0,-8.98234,-9.98,-1.61,-8.398563697110783
CCSc1nnc2c(n1)O[C@@H](c1ccc(O)cc1)Nc1ccccc1-2,C01190818_decoy,CP3A4,Decoy,0,-8.97489,-8.18,-2.79,-7.153051348384343
Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O,C01200470_decoy,CP3A4,Decoy,0,-7.83669,-10.39,-2.92,-8.52723231056223
COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc(Cl)c1O,C04872943_decoy,CP3A4,Decoy,0,-9.38126,-10.49,-3.22,-9.822715675350992
COc1ccc(Cl)c2sc(NNC(=O)c3ccc(C#N)cc3)nc12,C05256664_decoy,CP3A4,Decoy,0,-8.05526,-8.51,-1.9,-7.878636309776147
Cc1cccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)c1C,C01049458_decoy,CP3A4,Decoy,0,-9.00824,-9.22,-1.38,-6.600304509861708
O=C1NCCOc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc21,C08961814_decoy,CP3A4,Decoy,0,-7.93683,-10.22,-2.09,-6.5545291194539015
Cc1n[nH]c(-c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)c1C,C09686773_decoy,CP3A4,Decoy,0,-8.62945,-7.66,-4.15,-6.428089913685638
Cc1ccc(NC2=NNC(=C3C=CC(=NS(C)(=O)=O)C=C3)CS2)cc1,C09379029_decoy,CP3A4,Decoy,0,-8.06436,-8.66,-3.82,-5.565635363110904
Cc1ccc(NC(=O)[C@@H]2[C@H](C)Nc3ncnn3[C@@H]2c2ccccc2F)c(C)c1,C11694864_decoy,CP3A4,Decoy,0,-7.40118,-9.41,-2.09,-7.244099014298797
Cc1ccc(NC(=O)[C@H]2[C@@H](c3cccs3)n3ncnc3N[C@@H]2C)c(C)c1,C11694941_decoy,CP3A4,Decoy,0,-7.74528,-8.3,-2.88,-6.972154015653535
CC1(C)O[C@H](C(=O)NC2CCCCC2)[C@H](C(=O)NC2CCCCC2)O1,C17723907_decoy,CP3A4,Decoy,0,-7.84814,-9.42,-1.55,-7.846881539197571
Cc1ccc(-c2cc(C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)no2)cc1,C19665375_decoy,CP3A4,Decoy,0,-8.27121,-9.55,-2.36,-7.490033678329167
C/N=c1\scc(-c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)n1C,C25665737_decoy,CP3A4,Decoy,0,-7.24905,-7.23,-3.32,-5.0456490602061095
O=C(NNC(=O)c1occc1-c1ccccc1)c1ccc2ccccc2n1,C28619377_decoy,CP3A4,Decoy,0,-7.87626,-10.97,-3.13,-8.018763975612858
C[C@@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1,C30874954_decoy,CP3A4,Decoy,0,-8.32421,-7.57,-3.64,-6.276251925569725
C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1,C28871730_decoy,CP3A4,Decoy,0,-8.17719,-9.86,-2.28,-6.272272855328044
C[C@H]1CN(CC(=O)/N=c2/[nH]c(-c3c[nH]c4ccccc34)cs2)C[C@H](C)O1,C12974814_decoy,CP3A4,Decoy,0,-9.51314,-9.0,-2.99,-7.608190235752116
CC(C)NC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)CC1,C32913101_decoy,CP3A4,Decoy,0,-9.25501,6.17,-3.04,-1.1238550824005968
Cc1ccc(NC(=O)Cn2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1,C34727067_decoy,CP3A4,Decoy,0,-8.93176,-10.01,-4.43,-7.949645706065941
C[C@@H]1Nc2ncnn2[C@@H](c2cccs2)[C@H]1C(=O)Nc1ccc(Cl)cc1,C36701731_decoy,CP3A4,Decoy,0,-8.87445,-8.25,-1.46,-8.35032572543947
Cc1cc(C)cc(C(=O)Nc2nn(C)c3c2[C@@H](c2cccs2)CC(=O)N3)c1,C38520149_decoy,CP3A4,Decoy,0,-9.01328,-8.82,-3.88,-6.784146335739951
Cc1ccccc1C1=NN2[C@H](NN[C@@H]2[C@@H]2C=C(c3ccccc3)N=N2)SC1,C38966365_decoy,CP3A4,Decoy,0,-8.99079,-9.24,-3.99,-6.891201639645689
CC1=C[C@H]([C@@H]2NN[C@H](S)N2/N=C/c2cccc(Cl)c2Cl)N=N1,C38979398_decoy,CP3A4,Decoy,0,-10.9682,-7.95,-3.17,-6.993144920213172
CC1=C[C@@H]([C@H]2NN[C@H](S)N2/N=C/c2ccc(Cl)cc2Cl)N=N1,C38980561_decoy,CP3A4,Decoy,0,-8.92626,-8.53,-1.84,-6.91405760808797
S[C@H]1NN[C@H]([C@H]2C=C(c3ccccc3)N=N2)N1/N=C/c1cccs1,C38984027_decoy,CP3A4,Decoy,0,-9.64664,-10.18,-0.75,-7.807922934765624
CCOCc1c(C)cc(C)c([C@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C23)c1C,C39370968_decoy,CP3A4,Decoy,0,-8.79084,-7.67,-3.51,-7.4450642367368305
COc1ccccc1[C@H]1C(C#N)=C(N)OC2=NN=C(c3ccc(C)cc3)[C@@H]21,C20033313_decoy,CP3A4,Decoy,0,-8.70651,-8.26,-3.66,-7.181560510998505
Cc1ccc(C(=O)Nc2nn(C)c3c2[C@H](c2cccs2)CC(=O)N3)cc1C,C44388812_decoy,CP3A4,Decoy,0,-8.29608,-9.46,-3.41,-7.4585348252523325
CC(C)[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1nc2ccccc2[nH]1,C45673942_decoy,CP3A4,Decoy,0,-8.08545,-10.22,-2.47,-7.813304570342739
CC(C)NC(=O)N1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1,C46669368_decoy,CP3A4,Decoy,0,-8.92912,-8.43,-2.29,-7.357317563662436
C[C@@H]1CN(c2ccccc2NC(=O)N[C@@H](C)c2ccccn2)C[C@@H](C)O1,C47807563_decoy,CP3A4,Decoy,0,-7.6287,-8.59,-2.39,-7.304618193040539
O=C1NCCCC[C@H]1Nc1ccc([N+](=O)[O-])c(I)c1,C49980302_decoy,CP3A4,Decoy,0,-7.4846,-6.82,-0.47,-5.359868608455117
O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)Nc2cccc3c2CCCC3)C1,C56543493_decoy,CP3A4,Decoy,0,-8.02663,-9.28,-2.92,-6.768034276624868
Cc1ccc(F)c(NC(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)c1,C56546735_decoy,CP3A4,Decoy,0,-8.70309,-9.16,-2.93,-7.444121749874908
Cc1csc(NC(=O)C2CCN(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)n1,C56782998_decoy,CP3A4,Decoy,0,-8.22715,-9.6,-1.89,-7.605217061726862
O=C(Nc1cc(N2CCCS2(=O)=O)ccc1O)c1cc2ccccc2s1,C47277456_decoy,CP3A4,Decoy,0,-8.82482,-9.12,-3.8,-7.0958066025053474
Cc1ccc(S(=O)(=O)NNC(=O)c2oc3ccc(C)cc3c2C)cc1,C59400035_decoy,CP3A4,Decoy,0,-8.31359,-8.74,-2.49,-7.522723067743188
O=C(Nc1ccccc1F)[C@@H]1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21,C20737414_decoy,CP3A4,Decoy,0,-8.61165,-9.08,-2.02,-7.046793147685709
CCOc1ccccc1[C@H]1C(C#N)=C(N)OC2=NN=C(c3ccccc3)[C@@H]21,C05044917_decoy,CP3A4,Decoy,0,-8.59795,-9.4,-3.91,-7.516244961072848
CCOc1ccccc1[C@@H]1C(C#N)=C(N)OC2=NN=C(c3ccccc3)[C@@H]21,C05044918_decoy,CP3A4,Decoy,0,-8.42252,-8.77,-1.76,-7.259745678494576
COc1cc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2Cl)ccc1O,C36366837_decoy,CP3A4,Decoy,0,-8.55093,-9.65,-1.08,-6.968496038673454
CN(C)c1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1,C06027038_decoy,CP3A4,Decoy,0,-7.34237,-8.74,-2.16,-5.946084960335855
O=C(/C=C/c1cc(Br)ccc1F)/N=c1/[nH]nc(-c2ccccn2)[nH]1,C64372478_decoy,CP3A4,Decoy,0,-7.52607,-9.16,-5.07,-6.51417132700626
CCCn1c(=O)[nH]c2cc(C3=NO[C@H](c4ccccc4Cl)N3)ccc21,C64891277_decoy,CP3A4,Decoy,0,-8.498,-8.96,-1.96,-6.851270410323632
CC(=O)Nc1ccc(S(=O)(=O)/N=c2\[nH]c3c(s2)C[C@H](C)CC3)cc1,C14221975_decoy,CP3A4,Decoy,0,-8.78322,-8.17,-4.37,-7.102032562252969
Cc1nc2c3ccccc3nc(NC[C@]3(O)CCCc4ccccc43)n2n1,C66859917_decoy,CP3A4,Decoy,0,-7.71732,-10.99,-3.82,-6.915665344640346
C[C@H]1c2cccn2CCN1CC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,C15416844_decoy,CP3A4,Decoy,0,-8.78569,-8.61,-2.76,-9.623062147572504
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C(=O)Nc1ccc(-c2csnn2)cc1,C67319284_decoy,CP3A4,Decoy,0,-8.96905,-7.9,-3.78,-7.105463978104688
COc1nc2ccccc2cc1-c1cc(-c2ccccn2)nc(N)c1C#N,C67642327_decoy,CP3A4,Decoy,0,-7.46762,-10.83,-3.03,-6.1826738097025125
C[C@H]1C(c2ccccc2)=C[C@@H](c2ccccc2)[NH+](C)[C@@H]1c1ccccc1,C04016129_decoy,CP3A4,Decoy,0,-7.60733,-9.37,-1.88,-7.318256467619479
C[NH+]1CCC(=C(c2ccccc2)c2ccc(Br)cc2)CC1,C04128618_decoy,CP3A4,Decoy,0,-7.57064,-7.72,-0.94,-6.409067035460278
Clc1cc2c(c3ncccc13)OC[NH+](CCC1=CCCCC1)C2,C04123454_decoy,CP3A4,Decoy,0,-9.00312,-8.94,-0.96,-9.1636148257443
C1CCCCCC2(CCCCC1)OC[C@@H](C[NH+]1CCCCC1)O2,C00286761_decoy,CP3A4,Decoy,0,-7.3675,-8.58,-3.62,-6.191339385350767
Cc1ccc(C(=O)CN(C2=[NH+]CCCC2)c2ccccc2C)cc1,C08411457_decoy,CP3A4,Decoy,0,-6.94804,-9.98,-2.45,-7.545582638414231
C[NH+](C)CCC1=Cc2cc(Cl)ccc2Sc2ccccc21,C00347697_decoy,CP3A4,Decoy,0,-8.53241,-6.96,-0.78,-6.894943622834272
O=C(c1cc2c(s1)CCCC2)N1CC[NH+](C/C=C/c2ccccc2)CC1,C10030547_decoy,CP3A4,Decoy,0,-9.02849,16.1,-1.79,2.6737568174552724
CN1CCC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1,C19634085_decoy,CP3A4,Decoy,0,-8.22645,-9.47,-2.46,-6.187402157009014
CCc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccc(F)cc1S2,C19802292_decoy,CP3A4,Decoy,0,-9.24435,-8.49,-1.63,-6.914140134295313
O=C1CC[C@@H]2C[NH+](C3CCCCC3)CC[C@@H]2N1CC1CCCCC1,C20534297_decoy,CP3A4,Decoy,0,-8.2327,-10.22,-4.25,-7.529054666403992
Cc1ccc(C(=O)CN(C2=[NH+]CCCS2)c2cc(C)ccc2C)cc1,C27027199_decoy,CP3A4,Decoy,0,-7.64755,-9.87,-3.58,-7.421410898600783
Cc1ccc(N(CC(=O)c2ccc(Cl)cc2)C2=[NH+]CCCS2)c(C)c1,C27027243_decoy,CP3A4,Decoy,0,-9.18564,-8.31,-3.75,-7.13985971242484
Cc1ccc(N(CC(=O)c2cccc(C)c2C)C2=[NH+]CCCS2)cc1,C28527690_decoy,CP3A4,Decoy,0,-8.53103,-8.5,-3.05,-7.587940906711348
CCOc1ccccc1C[NH+]1CCCCC[C@@H]1c1ccc(C)s1,C33087270_decoy,CP3A4,Decoy,0,-7.94291,-8.29,-2.48,-6.660998904182546
[N-]=[N+]=[NH+][C@H](c1ccccc1)[C@H](I)c1ccccc1,C04946494_decoy,CP3A4,Decoy,0,-6.75479,-8.13,-4.03,-5.624448929975785
CN(C)/C=[NH+]\C(=S)c1sccc1CSc1ccc(Cl)cc1,C35581593_decoy,CP3A4,Decoy,0,-9.60944,-6.71,-1.86,-5.919035890149108
Cc1ccccc1C[NH+]1CCCn2cccc2[C@H]1c1cc(F)ccc1F,C35792104_decoy,CP3A4,Decoy,0,-8.17385,-10.2,-2.31,-6.969115156789912
Cc1cc(C)cc(C[NH+]2CCCn3cccc3[C@@H]2c2cccc(C)c2)c1,C35809686_decoy,CP3A4,Decoy,0,-7.80481,-9.67,-1.46,-7.17155190023567
CCc1ccccc1C[NH+]1CCCn2cccc2[C@H]1c1ccc(C)cc1,C36347265_decoy,CP3A4,Decoy,0,-8.34474,-9.27,-1.79,-7.048488203696479
CCOc1ccc([C@@H]2c3cccn3CCC[NH+]2Cc2ccccc2C)cc1,C36347755_decoy,CP3A4,Decoy,0,-7.30437,-9.28,-2.57,-6.796886413458118
CCc1ccc(C[NH+]2CCCn3cccc3[C@@H]2c2cc(C)ccc2C)cc1,C36348135_decoy,CP3A4,Decoy,0,-7.63603,-9.36,-3.78,-7.538134004565973
CCc1ccc(C[NH+]2CCCn3cccc3[C@@H]2c2cccc(C)c2)cc1,C36348399_decoy,CP3A4,Decoy,0,-7.94907,-10.98,-2.24,-7.835240550066158
CCc1ccc(C[NH+]2CCCn3cccc3[C@H]2c2cccc(C)c2)cc1,C36348400_decoy,CP3A4,Decoy,0,-8.13408,-9.54,-4.22,-7.014235214376098
Cc1ccc([C@H]2c3cccn3CCC[NH+]2Cc2cccc(F)c2)c(C)c1,C36348475_decoy,CP3A4,Decoy,0,-7.79434,-9.74,-2.65,-7.162744571117337
CCc1ccccc1C[NH+]1CCCn2cccc2[C@@H]1c1ccccc1CC,C36348580_decoy,CP3A4,Decoy,0,-7.72552,-8.46,-2.7,-7.791195302323631
Cc1ccc([C@H]2c3cccn3CCC[NH+]2Cc2ccsc2)cc1C,C37523154_decoy,CP3A4,Decoy,0,-7.0715,-8.69,-3.57,-5.947345260821735
C[NH+](C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,C00002264_decoy,CP3A4,Decoy,0,-8.2364,-7.95,-3.82,-6.586752835600704
CCC[NH+]1CCn2c3c(c4cc(Br)ccc42)CCC[C@H]31,C00448437_decoy,CP3A4,Decoy,0,-8.0725,-8.32,-1.34,-5.6909570252285375
Cc1c([NH+]2CCCC2)cc2c(c1-n1cccc1)C(C)(C)CC2(C)C,C01048268_decoy,CP3A4,Decoy,0,-6.95438,-7.04,-2.37,-5.272528007568963
C[NH+]=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1,C04521520_decoy,CP3A4,Decoy,0,-8.69727,17.68,-2.1,3.495832520473168
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C[NH+](C)C,C39289459_decoy,CP3A4,Decoy,0,-8.59458,-7.68,-1.81,-6.707441940831684
Brc1cccc(C2=C[C@H](c3cccc(Br)c3)[NH+]=N2)c1,C39299614_decoy,CP3A4,Decoy,0,-7.88353,-7.5,-1.02,-5.917721069395804
Cc1ccc(N2CCN(c3ccc(C)cc3)C2[C@@H]2C=CC=[NH+]2)cc1,C39409840_decoy,CP3A4,Decoy,0,-7.46216,-10.05,-2.92,-6.692499808301363
Cl[C@@H]1C[NH+](Cc2ccccc2)[C@]2(CC[C@H](Cc3ccccc3)C2)C1,C39503107_decoy,CP3A4,Decoy,0,-7.94785,-9.37,-3.07,-7.087788855874334
CCO[C@H]1C[NH+](Cc2ccccc2)[C@@]2(CC[C@H](Cc3ccccc3)C2)C1,C39503204_decoy,CP3A4,Decoy,0,-7.62563,-7.86,-2.04,-6.442457083456772
F[C@H]1CC[C@@]2(C1)[C@H](Cc1ccccc1)CCC[NH+]2Cc1ccccc1,C39512124_decoy,CP3A4,Decoy,0,-7.60272,-8.15,-1.51,-6.731411430370388
CO[C@@H]1CCC[C@@]2(CCC[C@H](Cc3ccccc3)[NH+]2Cc2ccccc2)C1,C39520630_decoy,CP3A4,Decoy,0,-8.20085,-9.32,-1.93,-7.339119798552584
CS[C@H]1CCC[C@@]2(CCC[C@H](Cl)[NH+]2Cc2ccccc2)C1,C39520890_decoy,CP3A4,Decoy,0,-8.84122,-7.94,-2.12,-6.859043494670779
CCO[C@H]1CCC[C@@]2(CCC[C@H](Cl)C2)[NH+]1Cc1ccccc1,C39520990_decoy,CP3A4,Decoy,0,-7.40919,-7.71,-0.96,-6.123433934181002
CCO[C@@H]1CCC[C@@]2(CCC[C@H](Br)C2)[NH+]1Cc1ccccc1,C39520997_decoy,CP3A4,Decoy,0,-8.16574,-8.81,-1.18,-6.856277017821139
CCO[C@H]1CCC[C@@]2(CCC[C@H](Br)C2)[NH+]1Cc1ccccc1,C39520998_decoy,CP3A4,Decoy,0,-8.20003,-7.65,-1.43,-6.5577414882687215
c1ccc(C2=c3cc4ccccc4cc3=[NH+][C@@H]2c2ccccc2)cc1,C39580630_decoy,CP3A4,Decoy,0,-6.9853,-10.45,-4.05,-6.465315321062858
Cc1ccc(C[NH+]2CCCn3cccc3[C@@H]2c2cc(F)ccc2F)c(C)c1,C40410308_decoy,CP3A4,Decoy,0,-8.1763,-8.7,-2.56,-7.01311721797166
CC(C)c1ccc(-c2cnc(C[NH+]3C[C@H](C)C[C@H](C)C3)o2)cc1,C41362978_decoy,CP3A4,Decoy,0,-7.6206,-7.57,-5.92,-5.389790406584428
CC1=C(CC[NH+]2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)C(C)(C)CCC1,C22587896_decoy,CP3A4,Decoy,0,-9.11783,-8.5,-0.53,-7.497197155162082
Clc1cccc(Cl)c1CN(Cc1ccccc1)C1=[NH+]CCCS1,C17075026_decoy,CP3A4,Decoy,0,-8.15889,-8.99,-3.18,-7.196623471315146
COc1cc(C)c([C@H](Cl)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1,C62348171_decoy,CP3A4,Decoy,0,-7.7586,-7.25,-2.82,-6.461228734746032
N#C/C(=C\C1=c2ccccc2=[NH+]C1)[C@H]1N=C(c2ccc(Cl)cc2)CS1,C39949658_decoy,CP3A4,Decoy,0,-8.44884,-8.46,-4.09,-7.831786124193649
FC(F)(F)c1cccc(/C=[NH+]/Cc2ccc(-c3cccs3)s2)c1,C01039560_decoy,CP3A4,Decoy,0,-8.50744,-7.83,-1.57,-6.044279529436956
Brc1ccc(CSC2=c3ccccc3=[NH+]C2)cc1,C63642913_decoy,CP3A4,Decoy,0,-7.6938,-8.21,-1.8,-6.602712587627144
CCOc1ccc(C2=N[C@@H](c3ccc(OC)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1,C04729400_decoy,CP3A4,Decoy,0,-8.50426,-9.63,-2.34,-7.933928844722823
CCOc1ccc(C2=N[C@@H](c3ccccc3OC)[NH2+][C@@H](c3ccccc3O)C2)cc1,C04729421_decoy,CP3A4,Decoy,0,-8.15466,-10.51,-4.01,-7.975185086039355
C[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21,C07547036_decoy,CP3A4,Decoy,0,-8.32569,-11.1,-1.8,-8.447519872147293
FC(F)Sc1ccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1,C03339362_decoy,CP3A4,Decoy,0,-8.56373,-8.01,-2.05,-7.4990973946098975
O=C(NCC[NH+]1CCCC1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,C08848207_decoy,CP3A4,Decoy,0,-9.38212,-9.78,-4.51,-7.637080523281581
CC(=O)c1oc2ccccc2c1NC(=O)C[NH2+][C@H](C)c1ccc(Br)cc1,C09500274_decoy,CP3A4,Decoy,0,-8.57947,-8.76,-2.89,-8.222015845616598
CCCOc1ccc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1C(C)C,C11565847_decoy,CP3A4,Decoy,0,-8.81396,-8.63,-1.89,-7.67315253093656
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2,C14466795_decoy,CP3A4,Decoy,0,-9.86809,-9.73,-3.16,-7.645045214074283
Cc1ccc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2ccc(Br)cc2C)c(C)c1,C14922181_decoy,CP3A4,Decoy,0,-8.69752,-8.45,-2.43,-7.710321987621601
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]CC(C)(C)CO)C4)cc1,C20203544_decoy,CP3A4,Decoy,0,-10.7238,-8.96,-1.89,-8.353799267938307
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2,C20754945_decoy,CP3A4,Decoy,0,-9.52479,-8.5,-2.53,-7.949276977921393
C[C@@H](NC(=S)Nc1cccc(Br)c1)[C@H](c1ccccc1)N1CC[NH+](C)CC1,C22031417_decoy,CP3A4,Decoy,0,-10.3386,-8.76,-2.18,-8.156400774025684
Cc1ccc(-c2csc3nc(C[NH+](CC(C)(C)O)C4CC4)[nH]c(=O)c23)c(C)c1,C35746414_decoy,CP3A4,Decoy,0,-8.82413,-8.57,-2.63,-7.213845290930794
CC(C)[NH2+]CCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl,C36299743_decoy,CP3A4,Decoy,0,-9.0214,-6.38,-2.9,-6.33062296210604
CCC[NH2+]C[C@H](O)COc1c(I)cc(Cl)c2cccnc12,C36330752_decoy,CP3A4,Decoy,0,-8.17285,-5.82,-2.86,-6.381138362953461
CC[C@H](C)NC(=O)CC[NH2+]Cc1cc(Br)cc(Br)c1OC,C37997144_decoy,CP3A4,Decoy,0,-8.4256,-6.06,-1.96,-6.366048286675023
CN1CCCc2cc([C@@H](CNC(=O)NCCc3ccccc3)[NH+]3CCCC3)ccc21,C38517595_decoy,CP3A4,Decoy,0,-10.1552,-9.4,-3.12,-8.712477479285356
COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=S)NCc1ccccc1,C38984684_decoy,CP3A4,Decoy,0,-8.56308,-7.79,-2.33,-7.447296401284432
CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/C1=c2ccccc2=[NH+]C1,C39412485_decoy,CP3A4,Decoy,0,-6.45824,-7.72,-1.58,-5.826461298348309
CCCCCNC(=O)[C@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2,C39623339_decoy,CP3A4,Decoy,0,-9.31844,-9.2,-2.34,-8.610355370932695
C[C@@H]([NH2+]C[C@H](c1c[nH]c2ccccc12)[C@@H]1CC=CS1)C(=O)N1CCc2ccccc21,C39990848_decoy,CP3A4,Decoy,0,-9.19194,8.35,-1.78,-0.3527473079591775
CC(C)C[NH+](Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)C[C@@H](C)O,C40404912_decoy,CP3A4,Decoy,0,-9.28342,-7.3,-2.13,-7.401355022189502
OCCOCC[NH2+]Cc1c(OCc2ccc(F)cc2Cl)ccc2ccccc12,C40735556_decoy,CP3A4,Decoy,0,-8.95726,-7.84,-2.05,-9.436188774015209
CCOc1cc(C[NH2+]CCCO)cc(Br)c1OCc1cccc(C)c1,C40743801_decoy,CP3A4,Decoy,0,-8.84022,-6.5,-3.47,-6.391435606237477
CNC(=O)[C@@H]1C[C@H](NCc2ccc(C(C)C)cc2)C[NH+]1Cc1ccc(Cl)cc1,C23158594_decoy,CP3A4,Decoy,0,-8.37935,-10.47,-3.03,-7.203133287128379
C=CCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@H]1[C@@H]2C,C43548229_decoy,CP3A4,Decoy,0,-10.1119,-7.69,-1.08,-9.056277381481234
CCCCCc1ccc([C@@H]2C[S@+]([O-])C[C@@H](C(=O)NCCc3ccccc3F)[NH2+]2)cc1,C44170775_decoy,CP3A4,Decoy,0,-10.0225,-9.72,-1.87,-8.752895906988856
C[C@@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)NCC(=O)Nc1ccccc1Br,C45773971_decoy,CP3A4,Decoy,0,-8.34908,-8.39,-3.67,-8.11976986799971
C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1,C46615719_decoy,CP3A4,Decoy,0,-9.42235,-10.77,-5.25,-11.37361360412701
CC(C)C(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)cc1,C46816315_decoy,CP3A4,Decoy,0,-9.71262,-9.85,-4.59,-9.248779032117058
Cc1ccc(C(=O)NCC(=O)NCc2ccc(C[NH+]3CCCC[C@H]3C)cc2)cc1C,C46839553_decoy,CP3A4,Decoy,0,-8.6752,-10.84,-4.47,-8.165216345317797
O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)C(=O)Nc1cccc2c1CCCC2,C48853828_decoy,CP3A4,Decoy,0,-8.27666,-8.4,-2.51,-7.541732918895796
CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1,C03049140_decoy,CP3A4,Decoy,0,-9.5831,-8.83,-4.04,-8.284442901205297
CNC(=O)[C@@H]1C[C@H]([NH2+]CCC2=C(C)CCCC2(C)C)CN1C1Cc2ccccc2C1,C23361972_decoy,CP3A4,Decoy,0,-10.2717,-9.72,-1.64,-8.574270327934505
CCOc1ccccc1NC(=S)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,C35289088_decoy,CP3A4,Decoy,0,-10.3356,-8.23,-3.86,-8.137553290364346
CC(=O)Nc1ccc(CN(Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1,C19216516_decoy,CP3A4,Decoy,0,-8.50251,-9.25,-2.78,-7.799185485624529
Cc1cc(C)c(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2ccccc2C(C)C)c(C)c1,C27537075_decoy,CP3A4,Decoy,0,-8.2996,-8.67,-1.52,-7.286750979874092
O=C(NCCc1ccc(Br)s1)NC[C@@H]1CC[NH+](CC(F)(F)F)C1,C45393826_decoy,CP3A4,Decoy,0,-8.79597,-7.71,-2.84,-7.467242382209755
COc1ccccc1[C@H](CNC(=O)Nc1ccccc1Br)[NH+]1CCCC1,C43133616_decoy,CP3A4,Decoy,0,-8.14379,-7.29,-2.15,-6.940318435705538
C[C@@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)C1,C59990102_decoy,CP3A4,Decoy,0,-9.03693,-9.65,-2.71,-9.921218879019431
c1cc(C[NH2+]Cc2c[nH]nc2-c2cccs2)cc(Cn2cnc3ccccc32)c1,C62255559_decoy,CP3A4,Decoy,0,-8.66277,-9.13,-1.98,-6.870002973296025
Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCC2=c3ccccc3=[NH+]C2)cc1,C63270208_decoy,CP3A4,Decoy,0,-8.51338,-9.87,-2.61,-8.511826114745327
COc1ccc2c(c1)=C(CCNC(=O)/C=C1/CS[C@H](c3ccc(F)cc3)N1)C[NH+]=2,C63281535_decoy,CP3A4,Decoy,0,-8.72122,-10.61,-1.87,-7.373364901692861
COc1cccc(F)c1[C@@H]1N[C@H](C)[C@@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)S1,C63295494_decoy,CP3A4,Decoy,0,-8.54185,-9.46,-3.38,-7.939518979042337
O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1,C63296213_decoy,CP3A4,Decoy,0,-9.73911,-8.16,-2.41,-7.237666967432784
O=C(CCN1CNc2ccccc21)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1cccs1,C64144053_decoy,CP3A4,Decoy,0,-8.64567,-9.34,-3.28,-8.529583895873847
O=C(CS[C@H]1Nc2ccccc2O1)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1cccs1,C64212906_decoy,CP3A4,Decoy,0,-9.92117,-9.45,-2.66,-8.15822260576201
Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@H](c2ccccc2)N2CC[NH+](C)CC2)c1,C22928355_decoy,CP3A4,Decoy,0,-9.863,-8.75,-2.67,-8.29844928943586
O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1Sc1ccccc1,C14671964_decoy,CP3A4,Decoy,0,-8.7203,-10.07,-1.97,-8.04370797933498
Cc1ccc([C@H](CNC(=O)Nc2ccccc2S[C@H](C)CC#N)[NH+](C)C)cc1,C66954747_decoy,CP3A4,Decoy,0,-9.21183,-9.26,-3.59,-8.256942845140982
CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[NH+](C)C3)c1O,C02240801_decoy,CP3A4,Decoy,0,-10.8495,-7.66,-5.08,-8.288164113775297
COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)[NH+](C)C,C09127384_decoy,CP3A4,Decoy,0,-9.42171,-10.63,-2.35,-8.823107726336012
CC[C@H](C(=O)NCCC[NH+](Cc1ccccc1)C(C)C)n1nc(C)c2sc3ccccc3c2c1=O,C09289417_decoy,CP3A4,Decoy,0,-9.67503,-8.93,-3.52,-9.028049211892446
COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1,C09382679_decoy,CP3A4,Decoy,0,-9.63234,-8.42,-3.25,-7.422782457010718
COC(=O)c1c(NC(=O)CCCSc2ccc(F)cc2)sc2c1CC[NH+](Cc1ccccc1)C2,C09474768_decoy,CP3A4,Decoy,0,-10.0738,-8.81,-2.91,-8.550932523417224
COCC[NH+](CC(=O)Nc1cccc(C)c1C)CC(=O)N1CCc2sccc2[C@H]1c1cccs1,C11468800_decoy,CP3A4,Decoy,0,-9.46438,-9.46,-3.68,-8.96095662090313
CC[C@]1(C2CC[NH+](C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O,C12038095_decoy,CP3A4,Decoy,0,-10.3034,-11.32,-4.06,-8.43218007795248
COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[NH+](Cc3c(F)cccc3F)C2)cc1,C12330988_decoy,CP3A4,Decoy,0,-9.51948,-9.21,-2.66,-8.364135461861906
CCOC(=O)[C@]1(c2ccccc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21,C12497405_decoy,CP3A4,Decoy,0,-9.25933,-1.93,-4.65,-5.082937951672319
CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)CC1,C12742663_decoy,CP3A4,Decoy,0,-11.5048,-9.38,-1.54,-9.7695763823633
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1,C13065113_decoy,CP3A4,Decoy,0,-9.6874,-10.22,-4.45,-10.224687494544938
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1,C09008510_decoy,CP3A4,Decoy,0,-10.9661,-8.62,-1.79,-10.49893016628381
CC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,C13494566_decoy,CP3A4,Decoy,0,-9.33687,-10.61,-4.85,-9.839154077298172
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1,C09462579_decoy,CP3A4,Decoy,0,-10.0331,-7.55,-3.22,-8.71090902520916
CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4CCC[NH+](C)C)cc3N2)cc1,C02791368_decoy,CP3A4,Decoy,0,-9.85448,-10.26,-2.57,-9.267637826655784
C[NH+](CCS(=O)(=O)c1ccc(Br)cc1)CC(=O)Nc1ccccc1Br,C16633344_decoy,CP3A4,Decoy,0,-8.53649,-7.72,-1.92,-6.761064193590855
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1,C09331722_decoy,CP3A4,Decoy,0,-9.9887,-9.59,-4.1,-8.424276745163734
CCOc1ccc(C[NH2+][C@@H](c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1OC,C21366995_decoy,CP3A4,Decoy,0,-9.1962,-9.61,-3.82,-8.312887460594277
CCOc1c(C)cc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1C,C21777068_decoy,CP3A4,Decoy,0,-10.3127,-8.73,-0.97,-8.682354097815196
CCOc1c(C)cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1C,C21777073_decoy,CP3A4,Decoy,0,-10.2562,-8.04,-3.66,-7.82654694154215
C[C@@H]1C[C@H](C)C[NH+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCCC2)C1,C21863317_decoy,CP3A4,Decoy,0,-9.98039,-10.15,-2.6,-9.161401220215048
C[NH+](C)CCCn1c(SCC(=O)NCCCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,C22029286_decoy,CP3A4,Decoy,0,-10.3126,-8.94,-4.9,-9.173001827616536
C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O,C25757055_decoy,CP3A4,Decoy,0,-9.14615,-9.1,-2.28,-8.062174561694228
CC[NH+]1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCC(C)C)CC[C@H](C)C4)CC1,C27364787_decoy,CP3A4,Decoy,0,-11.8786,-9.37,-3.23,-10.938055127332298
Cc1cccc(C)c1NC(=O)COc1nc(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c12,C28616774_decoy,CP3A4,Decoy,0,-10.4583,-9.8,-1.77,-8.996903474941455
O=C(NCCSCc1c(Cl)cccc1Cl)[C@@H]1CCC[NH+](Cc2nc(-c3cccs3)no2)C1,C31056632_decoy,CP3A4,Decoy,0,-12.0686,-8.58,-2.18,-8.723781751579388
O=C(NCCSCc1c(Cl)cccc1Cl)[C@H]1CCC[NH+](Cc2nc(-c3cccs3)no2)C1,C31056634_decoy,CP3A4,Decoy,0,-11.0114,-8.78,-3.57,-8.820282243284908
CCc1ccc([C@@H](CNC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)[NH+](C)C)cc1,C32734802_decoy,CP3A4,Decoy,0,-8.60325,-10.0,-3.29,-8.85660408691488
C[C@H]1CCCC[NH+]1CCCNC(=O)[C@@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1cccc(F)c1,C35212498_decoy,CP3A4,Decoy,0,-9.67758,-9.82,-3.13,-8.488982532944531
C[C@H]1CCCCN1c1onc(-c2ccccc2)c1C[NH+](C[C@H](O)Cc1ccccc1)C[C@@H]1CCCO1,C35780884_decoy,CP3A4,Decoy,0,-10.118,-8.77,-3.24,-9.581511930549096
CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C,C34686447_decoy,CP3A4,Decoy,0,-10.2631,-9.2,-4.1,-8.883342475652446
C[C@H](NS(=O)(=O)Cc1ccc(F)cc1)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1,C38596098_decoy,CP3A4,Decoy,0,-9.68646,-9.81,-3.21,-8.909666460952286
C[NH+](C)[C@@H](CNC(=O)CSCC1=NC(=O)C2=C3CCC[C@H]3SC2=N1)c1c(F)cccc1Cl,C38792871_decoy,CP3A4,Decoy,0,-10.9169,-9.15,-2.9,-11.193821871541385
C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@@H]3CCC[NH+](Cc4nc(-c5ccccc5)no4)C3)cc2)C1,C38885899_decoy,CP3A4,Decoy,0,-10.6307,-10.82,-1.7,-9.565627591183036
Cc1ccccc1-c1noc(C[NH+]2CCC[C@@H](C(=O)NCc3ccc(N4CCC[C@H](C)C4)cc3)C2)n1,C38887477_decoy,CP3A4,Decoy,0,-10.6294,-11.33,-3.47,-9.935145203515123
O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)C1,C38905541_decoy,CP3A4,Decoy,0,-11.3562,-10.83,-3.24,-9.287410154334632
CC(C)[NH+](CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccccc2c1=O)C(C)C,C22715928_decoy,CP3A4,Decoy,0,-8.96341,-9.85,-4.01,-8.979041189927777
O=S1(=O)CC[C@@H]([NH+](Cc2cccc(Br)c2)C[C@@H](O)COc2ccccc2Cl)C1,C40314132_decoy,CP3A4,Decoy,0,-9.7451,-8.62,-1.94,-8.354713398498497
CC(C)[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O,C63372400_decoy,CP3A4,Decoy,0,-9.02238,-11.53,-2.4,-9.772165630943745
CC(C)C[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O,C63373382_decoy,CP3A4,Decoy,0,-9.77436,-10.55,-1.36,-9.658592563090702
COc1ccc2c(c1)=C(CCNC(=O)CC[C@H]1C(=O)Oc3cc4oc5c(c4cc3[C@H]1C)CCCC5)C[NH+]=2,C63486249_decoy,CP3A4,Decoy,0,-10.7614,-10.54,-3.38,-10.645589533903388
COc1ccc2c(c1)=C(CCNC(=O)CC[C@H]1C(=O)Oc3cc4oc5c(c4cc3[C@@H]1C)CCCC5)C[NH+]=2,C63486254_decoy,CP3A4,Decoy,0,-10.9813,-11.38,-1.14,-10.12758463305329
COc1ccc2c(c1)=C(CCNC(=O)CC[C@@H]1C(=O)Oc3cc4oc5c(c4cc3[C@@H]1C)CCCC5)C[NH+]=2,C63486261_decoy,CP3A4,Decoy,0,-11.4502,-10.73,-5.03,-9.22853343723847
C[C@H]1[NH+]=c2ccc(Br)cc2=C1CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O,C63513835_decoy,CP3A4,Decoy,0,-9.30324,-8.67,-4.41,-8.824078303743454
COc1cc(CN(CCC2=c3cc(F)ccc3=[NH+][C@@H]2C)C(=S)NC(C)(C)C)cc(OC)c1OC,C63655202_decoy,CP3A4,Decoy,0,-10.3073,-8.2,-4.37,-9.006520264864417
COc1cc(CN(CCC2=c3cc(F)ccc3=[NH+][C@H]2C)C(=S)NC(C)(C)C)cc(OC)c1OC,C63655203_decoy,CP3A4,Decoy,0,-10.9643,-9.18,-4.0,-10.124189129233327
CC(=O)c1cccc(NC(=O)CSc2nnc(C3=c4ccccc4=[NH+]C3)n2-c2ccc(Cl)cc2)c1,C63926259_decoy,CP3A4,Decoy,0,-11.3233,-10.08,-2.98,-9.622533233179109
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl,C64002660_decoy,CP3A4,Decoy,0,-10.8193,-10.52,-2.92,-9.303602841852628
COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]2[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)CN1Cc1ccccc1C,C64137359_decoy,CP3A4,Decoy,0,-10.4634,-11.06,-2.88,-10.449852848534166
COc1ccc(Br)cc1S(=O)(=O)NC[C@H](C1=c2ccccc2=[NH+]C1)c1cccs1,C64713758_decoy,CP3A4,Decoy,0,-10.0743,-9.65,-2.39,-8.018200696992603
O=C1c2ccccc2C(=O)c2c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cccc21,C04178599_decoy,CP3A4,Decoy,0,-8.16116,-9.51,-3.35,-7.529901699315035
CC(C)(C)c1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1,C00032033_decoy,CP3A4,Decoy,0,-8.78802,-8.59,-1.89,-8.925323510615245
COc1ccccc1[C@H]1Nc2ccc(C)cc2[C@H](OC(C)=O)C1(C)C,C00806062_decoy,CP3A4,Decoy,0,-7.69581,-7.94,-2.93,-6.529892169381195
Cc1c(Cl)cccc1Nc1c(-c2ccsc2)nc2ncccn12,C04734033_decoy,CP3A4,Decoy,0,-8.01576,-7.98,-2.21,-6.255255012153308
CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1,C00539617_decoy,CP3A4,Decoy,0,-8.06335,-8.41,-1.8,-6.89894779766752
O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cc(Br)ccc1O,C05328232_decoy,CP3A4,Decoy,0,-8.75233,-10.06,-1.34,-6.791904596610139
C/C(=N\NC(=O)c1csc2c1CCCC2)c1cc2ccccc2o1,C05517024_decoy,CP3A4,Decoy,0,-7.02699,-7.56,-1.36,-5.888525010619141
C[C@H]1CCCCC1=NNC(=O)c1cc(-c2cccs2)nc2ccccc12,C05601725_decoy,CP3A4,Decoy,0,-9.88977,-8.89,-1.53,-7.163497103162138
COc1ccc(C)cc1NS(=O)(=O)c1c(C)c(C)cc(C)c1C,C02888504_decoy,CP3A4,Decoy,0,-6.81521,-8.29,-2.98,-6.39067468537754
Cc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C,C05891916_decoy,CP3A4,Decoy,0,-8.66705,-8.23,-2.29,-6.90278611793174
Cc1cc(C)c2nc(NS(=O)(=O)c3ccc(Cl)s3)sc2c1,C07055260_decoy,CP3A4,Decoy,0,-10.0322,-7.38,-0.6,-6.305226927818232
COc1cc(/C=C2/C(=O)c3ccccc3O[C@H]2c2ccccc2)ccc1O,C01042027_decoy,CP3A4,Decoy,0,-9.22197,-9.55,-3.54,-6.99869769378977
O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cc(Cl)cc(Cl)c1O,C08642178_decoy,CP3A4,Decoy,0,-8.52912,-9.11,-2.4,-6.920329184798986
Cc1ccc(C)c2sc(NS(=O)(=O)c3ccc(Cl)s3)nc12,C08864779_decoy,CP3A4,Decoy,0,-9.42823,-8.51,-2.42,-6.859740511995015
CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1Nc1cccc(Cl)c1C,C06797089_decoy,CP3A4,Decoy,0,-8.2789,-8.4,-1.82,-6.93138327726062
Cc1c(-c2ccccc2)oc2c(C(=O)NCC(C)C)cccc2c1=O,C09340634_decoy,CP3A4,Decoy,0,-7.19509,-8.59,-5.05,-6.861950751221042
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)cc12,C10137849_decoy,CP3A4,Decoy,0,-8.51168,-9.53,-4.11,-5.935011906874409
O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1ccccc1,C00283786_decoy,CP3A4,Decoy,0,-7.38545,-9.52,-3.54,-7.567956132001301
CSc1ccc([C@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1,C14551879_decoy,CP3A4,Decoy,0,-8.41182,-7.76,-1.15,-5.84696031603904
CSc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc1,C14551881_decoy,CP3A4,Decoy,0,-7.48649,-7.47,-2.18,-5.705899924308294
C/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N(C)C)cc1,C16136823_decoy,CP3A4,Decoy,0,-7.94949,-8.15,-4.66,-6.017581833120655
CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccc(O)cc1,C16904362_decoy,CP3A4,Decoy,0,-7.54731,-8.24,-4.33,-6.170862209256775
COc1ccc(/C=N/Nc2nc3ccc4ccccc4c3s2)cc1,C17124675_decoy,CP3A4,Decoy,0,-7.2244,-8.62,-3.46,-5.882059255140222
Cc1cccc(Nc2nn(-c3ccccc3)c3c2C(=O)CCC3)c1C,C20671865_decoy,CP3A4,Decoy,0,-7.7734,-9.3,-2.1,-7.130716230304561
Cc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2ccc(F)cc2C)cc1,C21107953_decoy,CP3A4,Decoy,0,-7.31375,-9.33,-3.83,-6.273447871026868
CC(=O)N/N=c1/scc(-c2c(C)cc(C)cc2C)n1-c1ccccc1,C26507147_decoy,CP3A4,Decoy,0,-7.87195,-8.45,-2.96,-6.686037171768955
Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)c1,C26580452_decoy,CP3A4,Decoy,0,-8.1143,-9.22,-3.56,-7.587060617450493
Cc1sc(-c2ccco2)nc1C(=O)NC12CC3CC(CC(C3)C1)C2,C32772202_decoy,CP3A4,Decoy,0,-8.31863,-8.22,-1.85,-8.128192737450373
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc1,C02284475_decoy,CP3A4,Decoy,0,-8.91202,-8.71,-2.01,-7.006396537951352
C/C(=C\c1ccccc1)c1nc2ncccn2c1NC1CCCCC1,C35170982_decoy,CP3A4,Decoy,0,-7.56029,-9.02,-3.9,-6.280119106133488
CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N[C@H]1CCC[C@H](C)[C@@H]1C,C36127431_decoy,CP3A4,Decoy,0,-8.70246,-8.85,-5.37,-6.735655382819513
COc1ccc(-c2csc3nc(Cl)nc(NC4CC4)c23)cc1,C36278553_decoy,CP3A4,Decoy,0,-8.67946,-6.98,-3.28,-6.271338262859919
O=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Cl)c(Cl)c2)c1,C37059955_decoy,CP3A4,Decoy,0,-8.00927,-7.03,-1.72,-5.098715546693813
Cc1ccc(Br)cc1N[C@H](C)c1ccc([N+](=O)[O-])cc1,C37091077_decoy,CP3A4,Decoy,0,-7.23579,-8.16,-2.61,-6.172260307308566
Cc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1C,C37516315_decoy,CP3A4,Decoy,0,-7.70613,-7.68,-1.5,-7.647329267696998
O=C1N=C([N-]c2cccc(Cl)c2)S/C1=C\C1=c2ccccc2=[NH+]C1,C38612485_decoy,CP3A4,Decoy,0,-9.02148,-8.92,-1.48,-5.998631542698525
O=[N+]([O-])c1ccccc1N[C@H]1CCc2cc(Br)ccc21,C40227134_decoy,CP3A4,Decoy,0,-7.08144,-7.86,-2.03,-5.717638699001761
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CCCCC[C@@H]2CC3)cc1,C43761772_decoy,CP3A4,Decoy,0,-7.96976,-9.27,-4.08,-6.375972727071343
CC(C)c1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2)cc1,C02919405_decoy,CP3A4,Decoy,0,-7.72796,-8.75,-4.59,-7.074215835582392
COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(C)ccc1C,C07428441_decoy,CP3A4,Decoy,0,-7.61426,-8.7,-3.81,-6.337991550618651
Oc1cc2ccccc2cc1-c1nnc(SCc2ccccc2)o1,C00411410_decoy,CP3A4,Decoy,0,-9.37134,-9.91,-4.11,-7.773337526040248
c1ccc(-c2ccc([C@H]3C[C@H](c4cccs4)n4ncnc4N3)cc2)cc1,C02500009_decoy,CP3A4,Decoy,0,-10.4291,-9.75,-3.43,-8.346398428175975
CCOc1ccccc1[C@H]1Nc2c(C)cc(C)cc2-c2cc(C)nn21,C06026723_decoy,CP3A4,Decoy,0,-7.52098,-9.95,-1.25,-6.511440070149953
CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(F)cc1,C59352934_decoy,CP3A4,Decoy,0,-8.60359,-8.42,-1.36,-6.299028905436719
Cc1c(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1C,C59678853_decoy,CP3A4,Decoy,0,-8.26029,-7.89,-2.34,-6.949537196902238
Brc1ccc(-c2cs/c(=N\N=C\c3cccnc3)[nH]2)cc1,C18254977_decoy,CP3A4,Decoy,0,-9.30275,-7.83,-4.83,-6.72282950820212
Cc1cccc(N2C(=O)/C(=C/Nc3ccccc3)c3ccccc3C2=O)c1,C12616050_decoy,CP3A4,Decoy,0,-8.33894,-8.99,-1.98,-7.08332154853159
O=C(CCc1ccccc1O)N1CCC[C@]2(C=Cc3ccccc3O2)CC1,C65421106_decoy,CP3A4,Decoy,0,-8.29739,-10.26,-3.72,-7.396999380115429
CN(C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc2ccccc12,C67257071_decoy,CP3A4,Decoy,0,-8.26475,-9.4,-2.95,-7.915119172121866
CC(C)c1ccccc1NC(=O)N1C[C@@H](c2ccccc2)O[C@@H](C)C1,C67556941_decoy,CP3A4,Decoy,0,-7.23253,-9.14,-4.9,-6.981325661763452
C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO,C04096746_decoy,CP3A4,Decoy,0,-10.3363,-9.82,-1.43,-8.787434368399431
C[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@H]1O,C04534170_decoy,CP3A4,Decoy,0,-7.1889,-8.13,-2.31,-5.3148164955896045
CC(C)[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)NC(N)=O,C05743317_decoy,CP3A4,Decoy,0,-7.58019,-7.13,-3.03,-6.40495600838635
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1c(F)cccc1F)NS2(=O)=O,C04933085_decoy,CP3A4,Decoy,0,-9.74777,-9.27,-1.65,-6.775380119514132
NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1,C02859170_decoy,CP3A4,Decoy,0,-8.55051,-8.89,-2.03,-7.018321252182147
CC1(C)Cc2c(sc(NC(=O)NC[C@@H]3CCCO3)c2C(N)=O)CO1,C06661437_decoy,CP3A4,Decoy,0,-7.93009,-7.1,-2.34,-5.877364355393037
C[C@@]1(Oc2cccc3cccnc23)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O,C09915805_decoy,CP3A4,Decoy,0,-6.69131,-8.59,-3.18,-6.112683794880387
C[C@@H](OC(=O)c1cc(Br)cc(Br)c1N)C(N)=O,C12536732_decoy,CP3A4,Decoy,0,-8.52199,-6.9,-2.41,-7.858835481485152
C[C@@H]1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@]12CC[C@@](CO)(CCO)O2,C14983108_decoy,CP3A4,Decoy,0,-9.49954,-8.74,-1.69,-8.544390677926351
C#CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21,C08636393_decoy,CP3A4,Decoy,0,-8.90673,-9.43,-2.9,-7.762673254142108
Cc1ccc(NC(=S)NNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,C15869546_decoy,CP3A4,Decoy,0,-8.30714,-8.15,-3.63,-7.1805385061918425
NC(=O)c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1CC=C[C@H]21,C14475745_decoy,CP3A4,Decoy,0,-8.13761,-8.5,-3.16,-7.149224799761528
C[C@H]1CC(=O)c2c(cc(O)c(O)c2C(=O)c2cccc(O)c2C=O)[C@@H]1O,C31166934_decoy,CP3A4,Decoy,0,-8.43637,-9.32,-3.34,-7.079248806081135
Cc1ccccc1[C@@H](C#N)/C(=N/NC(N)=S)C(=O)Nc1c(C)cccc1C,C17195662_decoy,CP3A4,Decoy,0,-8.07236,-9.17,-5.02,-7.739269479093247
[H]/N=C1\N=C(N[C@H](O)C(Cl)(Cl)Cl)N[C@@H](C(Cl)(Cl)Cl)O1,C35145045_decoy,CP3A4,Decoy,0,-8.41933,-5.73,-2.09,-5.310144508641346
NC(=O)c1cccc2c1N[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1CC=C[C@H]21,C14475744_decoy,CP3A4,Decoy,0,-7.92482,-9.2,-3.78,-6.738123800479436
Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)c(Br)c1,C37053107_decoy,CP3A4,Decoy,0,-8.20989,-8.22,-3.15,-6.276124804622232
C[C@H]1CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](CO)(CCO)O2,C02944053_decoy,CP3A4,Decoy,0,-8.67747,-7.88,-1.32,-7.155635710951707
N#C[C@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1,C39395737_decoy,CP3A4,Decoy,0,-9.2042,-8.14,-1.43,-7.0739925615455705
N#Cc1c(N)nc2sc(C(=O)N3CCCCC3)c(N)c2c1-c1ccco1,C39426815_decoy,CP3A4,Decoy,0,-7.35374,-8.2,-4.8,-5.863348604043953
CCCn1c(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)nc2ccccc21,C39915816_decoy,CP3A4,Decoy,0,-6.34239,-8.47,-2.31,-6.004121471198594
C[C@]1(NC(=O)Nc2ccc(Oc3ccc(N)cc3)cc2)CCS(=O)(=O)C1,C40166590_decoy,CP3A4,Decoy,0,-8.93123,-8.07,-3.8,-6.7592766841865854
N/C(=N/O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,C40376006_decoy,CP3A4,Decoy,0,-9.3097,-6.75,-3.84,-7.396842168544738
CCC[C@H](NS(=O)(=O)c1cccc(Br)c1)/C(N)=N/O,C40376890_decoy,CP3A4,Decoy,0,-8.37165,-6.94,-3.38,-7.339343976035704
Cc1cc(C)c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,C43150224_decoy,CP3A4,Decoy,0,-8.44618,-8.31,-2.17,-6.646179929589087
C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO,C44559593_decoy,CP3A4,Decoy,0,-10.4992,-9.65,-1.64,-7.0614582000182855
C[C@H]1C[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO,C44699610_decoy,CP3A4,Decoy,0,-8.97517,-10.45,-1.68,-6.83450618189271
NC(=O)CSc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CS2,C45530480_decoy,CP3A4,Decoy,0,-8.86947,-7.22,-2.3,-7.312041311404948
NC(=O)Cc1ccccc1NC(=O)NCc1cc(Br)cs1,C45764482_decoy,CP3A4,Decoy,0,-7.67125,-7.59,-3.25,-6.550885493785933
Cc1ccc(N2C[C@H](C(=O)N[C@H](C)c3ccc(NC(N)=O)cc3)CC2=O)cc1,C45834666_decoy,CP3A4,Decoy,0,-8.76609,-9.41,-3.26,-7.857191353818184
Cc1ccccc1NC(=O)NNC(=O)C[C@H]1Sc2ccccc2NC1=O,C45884186_decoy,CP3A4,Decoy,0,-8.8892,-8.64,-2.74,-9.916381253486549
CN(Cc1cccc(Br)c1)c1ccc(S(N)(=O)=O)cc1N,C48891429_decoy,CP3A4,Decoy,0,-8.62457,-7.25,-4.93,-6.786063825387744
C[C@H](NS(=O)(=O)c1ccnc(NN)c1)c1cccc(Br)c1,C49570776_decoy,CP3A4,Decoy,0,-7.62926,-8.34,-1.96,-6.463983065730972
CC(=O)Nc1cccc([C@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1,C50038695_decoy,CP3A4,Decoy,0,-6.48437,-8.56,-3.3,-6.1204790620811504
CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1,C50038697_decoy,CP3A4,Decoy,0,-7.05581,-10.02,-4.22,-7.02772471859867
Cc1cc(C)c(NC(=O)c2cc(Br)cnc2NN)c(C)c1,C51089072_decoy,CP3A4,Decoy,0,-7.99105,-8.08,-4.2,-7.080751109038029
Cc1ccc(NCC(=O)NN/C=C2/C(=O)NC(=O)c3ccccc32)c(C)c1,C16721447_decoy,CP3A4,Decoy,0,-7.88757,-10.69,-1.87,-6.947191398480733
CC[C@H](C/C(N)=N/O)NC(=O)c1ccc(I)cc1,C54163028_decoy,CP3A4,Decoy,0,-7.8904,-7.14,-2.14,-6.750369157852445
[H]/N=C1/NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(O)cc3)cc2)S1,C15056618_decoy,CP3A4,Decoy,0,-9.01057,-8.37,-1.69,-9.806987266916549
NS(=O)(=O)c1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1,C10100718_decoy,CP3A4,Decoy,0,-9.352,-8.59,-5.55,-7.730491335470108
C=C(NNC(=O)c1nn(C)cc1I)c1cc(O)ccc1O,C05612664_decoy,CP3A4,Decoy,0,-8.36663,-7.16,-2.01,-6.928124139373668
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1,C59460847_decoy,CP3A4,Decoy,0,-7.04294,-9.52,-4.56,-6.838404819734362
Cc1ccc(C(=O)NCC(=O)Nc2cc(F)cc(S(N)(=O)=O)c2)s1,C60409993_decoy,CP3A4,Decoy,0,-9.34987,-7.98,-3.25,-6.916075455040907
NNc1ncc(Br)cc1C(=O)N[C@@H]1CCCc2sccc21,C61374247_decoy,CP3A4,Decoy,0,-8.27101,-7.96,-1.29,-6.494837739401273
C[C@H](S[C@@H]1NC(=O)C=C(N)N1c1ccccc1)c1nc2ccccc2c(=O)[nH]1,C39441240_decoy,CP3A4,Decoy,0,-8.1887,-10.2,-0.97,-6.840266323581875
NC(=O)[C@H]1C2=C(CCC2)S[C@H]1NC(=O)CSc1ncc(-c2ccccc2)[nH]1,C39792066_decoy,CP3A4,Decoy,0,-9.78757,-9.45,-2.47,-8.52292116611526
Cc1c(F)cc(C(N)=O)cc1NC(=O)c1[nH]nc(C2CC2)c1Br,C65107738_decoy,CP3A4,Decoy,0,-8.64974,-7.98,-2.42,-6.882774153968846
O=C1CSc2ccc(NC(=O)NCc3ccc(C(=O)NC4CC4)cc3)cc2N1,C66358220_decoy,CP3A4,Decoy,0,-9.11406,-9.87,-4.36,-7.5340637456723805
CCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1S(N)(=O)=O,C67328805_decoy,CP3A4,Decoy,0,-8.46507,-9.22,-4.24,-8.332071591439387
CCc1ccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)cc1S(N)(=O)=O,C67328823_decoy,CP3A4,Decoy,0,-7.87866,-8.25,-2.14,-6.982597122019018
CCC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(C)ccc3C)=NN12,C04363532_decoy,CP3A4,Decoy,0,-8.77194,-9.55,-2.33,-7.443017108696147
C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12,C04661256_decoy,CP3A4,Decoy,0,-9.06139,-11.23,-2.58,-10.359114499819585
Cc1cccc(N2C(=O)c3ccccc3[C@]2(c2ccccc2)[NH+]2CCCCC2)c1,C04758821_decoy,CP3A4,Decoy,0,-7.89328,-9.92,-2.52,-7.535174699021169
Cc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(C)c(C)ccc3s2)cc1,C05122522_decoy,CP3A4,Decoy,0,-8.13041,-8.76,-4.59,-7.730913279151467
COc1ccc(CSc2nc(SC)nc3sc4c(c23)CC[NH+](C)C4)cc1,C05156802_decoy,CP3A4,Decoy,0,-9.72609,-7.66,-3.41,-7.504637953053462
CSc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)ccc(Cl)c3s2)cc1,C05242697_decoy,CP3A4,Decoy,0,-9.67523,-7.59,-4.13,-7.875901653211418
CN1C(=C[P@](=S)(c2ccccc2)N2CC[NH+](C)CC2)C(C)(C)c2ccccc21,C03170130_decoy,CP3A4,Decoy,0,-8.28093,-8.51,-3.32,-7.016561128411001
C[C@H]1[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)C[NH+](C)[C@@H]1c1ccccc1,C06183790_decoy,CP3A4,Decoy,0,-8.28658,-9.92,-4.98,-8.069007100822663
C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc2ccccc12,C01837145_decoy,CP3A4,Decoy,0,-9.58078,-10.78,-2.76,-8.249270377141064
Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OC[NH+](CCCc1ccccc1)C3,C06940423_decoy,CP3A4,Decoy,0,-7.85361,-10.44,-4.71,-7.783182343028657
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2c3cccc4cccc(c34)[C@@]12[NH+]1CCCC1,C02184609_decoy,CP3A4,Decoy,0,-7.95579,-9.97,-2.5,-7.197172663458324
CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,C01282705_decoy,CP3A4,Decoy,0,-8.56298,-7.66,-2.29,-7.666964830017636
C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccc(-c2ccccc2)cc1,C02324828_decoy,CP3A4,Decoy,0,-9.98224,-10.46,-2.76,-8.348005465395447
Cc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc1C,C09323333_decoy,CP3A4,Decoy,0,-8.43721,-8.33,-6.03,-7.345473518930083
CCc1ccc2nc(N(CC[NH+](C)C)C(=O)Cc3ccc(C)cc3C)sc2c1,C09504314_decoy,CP3A4,Decoy,0,-8.91418,-8.96,-4.77,-8.451967932376828
Cc1cc(C)c2nc(N(CCC[NH+](C)C)C(=O)Cc3ccc(Cl)s3)sc2c1,C10061603_decoy,CP3A4,Decoy,0,-9.42144,-9.23,-4.04,-7.514520063134716
Cc1cc(C)c(CC(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)c(C)c1,C10699744_decoy,CP3A4,Decoy,0,-8.50839,-8.36,-3.33,-8.416237415424188
CSc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)CCCC4)nc12,C10812549_decoy,CP3A4,Decoy,0,-10.0045,-9.47,-2.57,-8.140653243791194
O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](/C=C/c3ccccc3)[NH+]3CCC[C@@]123,C12202992_decoy,CP3A4,Decoy,0,-8.83338,-10.32,-1.71,-7.284102975924817
c1ccc2c(-c3cn4c5ccccc5nc4n3CC[NH+]3CCCCC3)cccc2c1,C05286553_decoy,CP3A4,Decoy,0,-8.82355,-10.25,-4.53,-8.301490201359938
c1ccc(N2CCN(Cc3ccc4ccc5cccc6ccc3c4c56)CC2)[nH+]c1,C19632624_decoy,CP3A4,Decoy,0,-9.66786,-9.92,-3.78,-6.856297855382495
c1ccc(N2CCN([C@@H]3CCC[NH+](C4C5CC6CC(C5)CC4C6)C3)CC2)cc1,C20231871_decoy,CP3A4,Decoy,0,-8.97329,34.21,-1.41,9.76616734371617
C[C@H](c1nnc(S[C@H](C)c2ccccc2Cl)n1-c1ccc(Cl)cc1)[NH+](C)C,C23871761_decoy,CP3A4,Decoy,0,-9.51971,-7.51,-2.85,-7.6118151090118
O=C(/C=C\C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1,C33376567_decoy,CP3A4,Decoy,0,-8.38566,-9.24,-2.15,-7.327462433765469
C=C(C)C[NH+]1CCN(c2nc(SC)nc3sc4c(c23)CCCC4)CC1,C34755848_decoy,CP3A4,Decoy,0,-9.78781,-8.05,-2.19,-6.661087913601566
C=CC[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCC4)CC1,C34757362_decoy,CP3A4,Decoy,0,-10.217,-9.05,-1.41,-8.57009499662858
Cc1ccc(C[NH+]2CCCn3cccc3[C@H]2c2cc(C)c(C)cc2C)c(C)c1,C35809814_decoy,CP3A4,Decoy,0,-8.4277,-10.55,-3.58,-7.409680566090261
Cc1ccc([C@@H]2c3cccn3CCC[NH+]2Cc2ccc(F)c(Cl)c2)cc1C,C37522287_decoy,CP3A4,Decoy,0,-8.22992,-9.58,-4.43,-7.182497260341455
C[NH+](CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1,C38549948_decoy,CP3A4,Decoy,0,-8.10594,-8.93,-3.23,-6.529301700253222
CSc1ccc2nc(N(CC[NH+](C)C)C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1,C38845686_decoy,CP3A4,Decoy,0,-9.33791,-8.03,-5.39,-8.404160857731362
Cc1ccc(N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2ccccc2)cc1,C38889910_decoy,CP3A4,Decoy,0,-7.47206,-10.18,-5.44,-7.736212130814541
Cc1ccc2c(c1)=C[C@@H](CN(C(=O)c1cccs1)c1cccc(C)c1C)C(=O)[NH+]=2,C38906385_decoy,CP3A4,Decoy,0,-9.50169,-9.7,-1.81,-7.800530471989713
S=C1N=[NH+][C@@H](c2ccc(Cl)cc2)N1/N=C/c1ccc(Cl)cc1Cl,C38914686_decoy,CP3A4,Decoy,0,-9.64222,-7.31,-2.16,-6.776237060901953
Cc1ccc(N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2cccc(C)c2)cc1,C38925791_decoy,CP3A4,Decoy,0,-8.54963,-9.64,-2.61,-8.085066327019756
Cc1ccc(N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2ccccc2C)c(C)c1,C38964267_decoy,CP3A4,Decoy,0,-8.43059,-10.86,-3.07,-8.060375947606806
S=C1N=[NH+][C@H](c2ccccc2Br)N1/N=C/c1cccc(Cl)c1Cl,C38999827_decoy,CP3A4,Decoy,0,-8.85555,-8.52,-1.62,-7.19147103000841
CCO[C@@H]1CCC[C@]2(CCC[C@H](Cc3ccccc3)C2)[NH+]1Cc1ccccc1,C39520965_decoy,CP3A4,Decoy,0,-8.6122,-9.78,-2.56,-8.156776184309159
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H]4C=c5ccccc5=[NH+]4)=CC[C@@H]32)C1,C39568782_decoy,CP3A4,Decoy,0,-10.3649,-11.18,-2.11,-8.327417602494707
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H]4C=c5ccccc5=[NH+]4)=CC[C@@H]32)C1,C39568783_decoy,CP3A4,Decoy,0,-10.3402,-11.43,-2.64,-10.968901022692018
CC[C@@H]1CCCCN1c1ccc2cccc(OCc3cc(C)ccc3C)c2[nH+]1,C36648188_decoy,CP3A4,Decoy,0,-7.81719,-8.93,-1.59,-7.206142340565599
Cc1cccc(OCCCn2c([C@@H](C)[NH+]3CCCCCC3)nc3ccccc32)c1C,C39917407_decoy,CP3A4,Decoy,0,-8.38214,-9.45,-4.57,-7.710191020728048
Cc1ccc2c(c1)=C(c1ccccc1)[C@H](C(=O)/C=C/c1sccc1C)C(=O)[NH+]=2,C05988536_decoy,CP3A4,Decoy,0,-8.70825,-9.76,-2.7,-7.527563890290096
O=C(/C=C\c1ccc(SC(F)(F)F)cc1)N1CCN(c2cc[nH+]cc2)CC1,C54918321_decoy,CP3A4,Decoy,0,-7.10325,-9.27,-1.62,-7.3707981108159695
C(=[NH+]/Cc1ccccc1)\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1,C59946541_decoy,CP3A4,Decoy,0,-9.8331,-11.05,-3.94,-10.907899447421515
O=C(C1=c2ccccc2=[NH+]C1)[C@H](Sc1ccc(Br)cc1)c1ccccc1,C39943531_decoy,CP3A4,Decoy,0,-9.00403,-8.55,-1.8,-7.827775556774815
S=C1[NH+]=N[C@@H](c2ccc(Cl)cc2Cl)N1/N=C/C(Cl)=C/c1ccccc1,C38906335_decoy,CP3A4,Decoy,0,-10.22,-7.55,-1.94,-9.560977485637473
CC(C)(C)c1ccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2ccccc2Cl)cc1,C63395600_decoy,CP3A4,Decoy,0,-8.60069,-8.41,-2.8,-6.8373642101559655
CC(C)(C)c1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2ccc(Cl)cc2Cl)cc1,C38935641_decoy,CP3A4,Decoy,0,-9.06059,-8.33,-2.14,-7.516360971117132
CSc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccc(C)cc2)cc1,C63697582_decoy,CP3A4,Decoy,0,-9.85869,-9.89,-2.67,-8.912285186271339
Cc1cccn2c(=O)cc(C[NH+](Cc3ccc(C(C)C)cc3)CC(C)C)nc12,C35502649_decoy,CP3A4,Decoy,0,-7.74645,-8.13,-3.21,-6.975765697884835
CCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(-c3ccccc3)cc2)cs1,C04020313_decoy,CP3A4,Decoy,0,-9.85897,-9.99,-3.27,-9.798916184793024
Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cccc(F)c2F)cc1,C04358337_decoy,CP3A4,Decoy,0,-9.42726,-10.55,-5.21,-8.766210135405764
Cc1ccc(C)c(CSc2nc3c(c(=O)n2CCc2ccccc2)SCC3)c1,C04358808_decoy,CP3A4,Decoy,0,-9.58902,-9.25,-4.8,-8.659686973981273
CC(C)(C)C(=O)COC(=O)CSc1ccc(Br)c2cccc(Cl)c12,C03275972_decoy,CP3A4,Decoy,0,-8.88338,-7.71,-3.72,-7.24192565976975
Cc1nnc(SCc2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1,C02550092_decoy,CP3A4,Decoy,0,-9.93509,-8.06,-5.76,-6.616773239796364
COC(=O)N1CC[C@@H](Sc2ccccc2)[C@@]2(CCSc3ccccc3)CCC=C12,C01623117_decoy,CP3A4,Decoy,0,-9.12765,-9.13,-2.92,-8.627388405741822
Cc1cccc(Cc2c(C)nc(SCc3cccc(C(F)(F)F)c3)n(C)c2=O)c1,C04760575_decoy,CP3A4,Decoy,0,-8.21558,-9.82,-4.37,-8.093976402718035
CCOc1cc(C=O)cc(Br)c1OCc1c(Cl)cccc1Cl,C01144726_decoy,CP3A4,Decoy,0,-8.76511,-7.72,-3.87,-7.074658700982602
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1,C04007408_decoy,CP3A4,Decoy,0,-10.5128,7.94,-2.43,-0.9101185498753904
Fc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1C1CC1,C05333396_decoy,CP3A4,Decoy,0,-8.57952,-7.76,-3.09,-7.301457969107888
FC(F)(F)c1cnc(Sc2nccc(/C=C/c3cccs3)n2)c(Cl)c1,C05344547_decoy,CP3A4,Decoy,0,-9.14173,-8.03,-2.36,-6.496476118153492
Cc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1,C01213939_decoy,CP3A4,Decoy,0,-8.55999,-8.71,-3.16,-7.655647527022179
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)SC1=S,C02966124_decoy,CP3A4,Decoy,0,-9.39436,-8.67,-3.14,-11.029433077476098
O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCc2ccccc21,C03370872_decoy,CP3A4,Decoy,0,-8.2149,-9.04,-3.34,-7.490671577744514
Cc1ccc(CSCc2nnc(S)n2-c2cc(Cl)cc(Cl)c2)cc1,C06400739_decoy,CP3A4,Decoy,0,-11.7918,-8.43,-2.36,-9.550968909066563
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc2ccccc12,C07777877_decoy,CP3A4,Decoy,0,-9.33235,-10.35,-4.24,-8.30458436933461
C[C@@H]1Cc2nc(SC/C=C/c3ccccc3)n(CCc3ccccc3)c(=O)c2S1,C08241884_decoy,CP3A4,Decoy,0,-9.82506,-10.07,-4.15,-8.201360856529375
CCc1ccc(N(CC(=O)c2ccc(Br)cc2)C2=NCCCS2)cc1,C06870945_decoy,CP3A4,Decoy,0,-9.73398,-9.31,-3.9,-8.554896038176638
Cc1ccc(OC(=O)[C@H](C)Oc2ccc(Br)cc2Br)c(C)c1,C02061904_decoy,CP3A4,Decoy,0,-8.04415,-7.41,-1.55,-6.87751676833181
O=C(COC(=O)c1ccccc1Sc1ccccc1)c1ccc(Br)cc1,C03127004_decoy,CP3A4,Decoy,0,-8.81666,-8.6,-1.82,-7.294511837226195
C/C(Cl)=C\CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3,C09067896_decoy,CP3A4,Decoy,0,-11.0308,-9.26,-3.47,-8.511361255985925
CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1,C03768840_decoy,CP3A4,Decoy,0,-9.44332,-8.12,-2.9,-8.148359020694675
Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c(c2=O)SCC3)cc1,C02719785_decoy,CP3A4,Decoy,0,-9.39129,-9.69,-2.07,-8.703330342504563
CSCCn1/c(=N/C(=O)CCSc2ccc(F)cc2)sc2cc(F)ccc21,C09563500_decoy,CP3A4,Decoy,0,-11.2701,-7.84,-3.52,-7.994979290834631
CSCCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(F)ccc21,C09563504_decoy,CP3A4,Decoy,0,-10.2758,-7.78,-4.94,-8.429347801617808
CSCCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(C)c(C)cc21,C09564678_decoy,CP3A4,Decoy,0,-11.1378,-7.56,-2.07,-8.86472088850426
Brc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1,C09805772_decoy,CP3A4,Decoy,0,-8.56431,-9.28,-2.93,-7.784970288664332
CSc1ccc2nc(N(CCc3cccs3)C(=O)c3cccc(F)c3)sc2c1,C10097695_decoy,CP3A4,Decoy,0,-10.9025,-5.68,-2.24,-7.209841418819082
CC(=O)N(c1ccccc1)c1nc(CSc2c(C)c(C)cc(C)c2C)cs1,C10560385_decoy,CP3A4,Decoy,0,-8.63743,-8.73,-3.59,-7.502686090125559
CSCCn1/c(=N\C(=O)CSCc2ccccc2)sc2c(C)cc(C)cc21,C10611552_decoy,CP3A4,Decoy,0,-11.0421,-7.75,-2.42,-10.130360061457022
C=CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2cccc(Cl)c2)C1=O,C12343906_decoy,CP3A4,Decoy,0,-10.2322,-9.07,-3.55,-7.895279728926797
CCCSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1,C16757931_decoy,CP3A4,Decoy,0,-6.60727,-8.32,-1.66,-6.105762173862007
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,C16890012_decoy,CP3A4,Decoy,0,-10.6088,-10.71,-3.23,-8.864955150393673
Fc1ccc(CSCc2nnc(S)n2-c2cccc(Cl)c2Cl)c(Cl)c1,C17099204_decoy,CP3A4,Decoy,0,-10.9579,-8.96,-3.85,-8.446739923433347
FC(F)(F)c1cnc(-c2ccc(/C=N/OCc3ccccc3Cl)cc2)c(Cl)c1,C22996423_decoy,CP3A4,Decoy,0,-9.23655,-9.19,-3.3,-7.509841204621471
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C,C27646672_decoy,CP3A4,Decoy,0,-10.515,-9.62,-1.52,-8.159895303734297
Cc1ccc(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1C,C18117693_decoy,CP3A4,Decoy,0,-9.59276,-9.45,-4.0,-6.918250032585852
CC(=O)CCCSc1ccc2c3c4c(sc3nc(SC(C)C)n12)CCCC4,C34788156_decoy,CP3A4,Decoy,0,-11.0379,-7.37,-3.49,-9.369168562693586
CSCCn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2ccccc21,C39735587_decoy,CP3A4,Decoy,0,-9.97498,-7.1,-2.22,-7.523018269116632
CC(C)n1c(Cc2ccccc2)nnc1SCc1ccc(Br)cc1,C39762329_decoy,CP3A4,Decoy,0,-8.54345,-8.0,-2.43,-6.861584721376595
C=CCn1c(SCc2ccc(C)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2,C40032134_decoy,CP3A4,Decoy,0,-10.0875,-11.14,-2.58,-10.234229110148323
CCCCCCc1ccc(C(=O)N2CCCn3cccc3[C@H]2c2ccsc2)cc1,C40361975_decoy,CP3A4,Decoy,0,-9.91825,-9.15,-1.66,-8.525555075744041
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C=C[C@@H]1C,C43763371_decoy,CP3A4,Decoy,0,-8.53738,-9.74,-3.33,-9.60624769656224
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@H]43)[C@H]1CC[C@@H]2OC(=O)CCC1CCCC1,C43769516_decoy,CP3A4,Decoy,0,-9.98351,-10.64,-0.37,-8.385706258346135
Cc1ccc(C)c(CN(Cc2ccc(N3CCCC3=O)cc2)Cc2cc(C)ccc2C)c1,C12800163_decoy,CP3A4,Decoy,0,-8.97131,-10.41,-2.22,-8.545167769200924
Clc1ccccc1CSc1nnc(CCc2ccccc2)n1-c1ccccc1,C59047281_decoy,CP3A4,Decoy,0,-9.50245,-9.4,-2.82,-8.416223802917122
O=C(CCSC(=S)N1CCCCC1)N(C1CCCCC1)C1CCCCC1,C06644877_decoy,CP3A4,Decoy,0,-9.46385,-7.79,-3.26,-7.885805945523811
C#CCOc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1Br,C59160230_decoy,CP3A4,Decoy,0,-8.41403,-9.3,-2.86,-7.786620011507017
Cc1ccc(S(=O)(=O)/N=[S@@](/C[C@@H]2CC2(Cl)Cl)c2ccccc2)cc1,C04145225_decoy,CP3A4,Decoy,0,-9.19257,-9.57,-3.52,-9.66260921072754
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,C03881613_decoy,CP3A4,Decoy,0,-9.66581,-10.66,-1.75,-8.344002954531009
CCc1cccc2c(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)c[nH]c12,C00980689_decoy,CP3A4,Decoy,0,-8.96396,-10.06,-3.42,-7.576144784285085
O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C\c1ccccc1O,C00818016_decoy,CP3A4,Decoy,0,-8.943,-8.94,-3.72,-7.354617924263872
C[C@@H]1CCCN(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1,C01367987_decoy,CP3A4,Decoy,0,-10.0081,-8.0,-3.62,-7.331691098390766
O=C(Nc1nncs1)c1cc(-c2ccccc2Cl)nc2ccccc12,C00997402_decoy,CP3A4,Decoy,0,-7.95039,-9.5,-2.53,-7.160097507290932
Cc1cc(I)ccc1NC(=O)c1ccccc1[N+](=O)[O-],C01230749_decoy,CP3A4,Decoy,0,-6.55301,-6.49,-1.57,-5.0221247040061465
Cc1c(NC(=O)c2cccc(I)c2)cccc1[N+](=O)[O-],C01218670_decoy,CP3A4,Decoy,0,-7.16673,-7.0,-1.78,-5.742491347020817
Cc1ccc(C)c(C(=O)[C@H](C)N2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1,C03377042_decoy,CP3A4,Decoy,0,-8.56194,-10.68,-3.99,-8.886595473480785
Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC(C)(C)C,C05060302_decoy,CP3A4,Decoy,0,-7.37469,-8.92,-2.05,-6.500095411613305
Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4O)S3)CC2)cc1,C05851654_decoy,CP3A4,Decoy,0,-8.54757,-9.24,-2.36,-6.842710078595172
N#Cc1ccccc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1,C06476568_decoy,CP3A4,Decoy,0,-8.25161,-11.49,-2.44,-7.857641333131322
Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1,C01187386_decoy,CP3A4,Decoy,0,-7.80412,-9.78,-4.98,-7.395072591448051
Cc1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)c(C)c1,C06472572_decoy,CP3A4,Decoy,0,-8.46713,-10.74,-2.87,-7.194833395434248
Brc1ccc(-c2noc(-c3cc(-c4cccs4)n[nH]3)n2)cc1,C09002131_decoy,CP3A4,Decoy,0,-7.97663,-8.43,-4.46,-6.364860126911863
O=c1ccc2cc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ccc2o1,C12747106_decoy,CP3A4,Decoy,0,-8.89347,-8.38,-4.03,-6.844092945096246
N#Cc1ccccc1S(=O)(=O)Nc1c2c(nc3ccccc13)CCCC2,C12630263_decoy,CP3A4,Decoy,0,-8.39005,-8.54,-1.71,-6.727762868745536
Cn1c2ccccc2c2c(C(=O)NC3CC3)cn(C3CCCC3)c(=O)c21,C00428806_decoy,CP3A4,Decoy,0,-7.79162,-10.27,-1.02,-7.177530468727826
COc1ccc([C@@]2(C(F)(F)F)Cc3nc4ccccc4n3C(=O)N2)cc1,C05265520_decoy,CP3A4,Decoy,0,-6.40649,-7.86,-4.29,-5.675359193428408
O[C@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1,C04916300_decoy,CP3A4,Decoy,0,-9.78987,-8.73,-2.25,-6.881743817420183
Cc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)c(C)c1,C16841898_decoy,CP3A4,Decoy,0,-8.80054,-9.77,-2.58,-9.345660154488648
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1,C17076678_decoy,CP3A4,Decoy,0,-7.74854,-8.13,-2.06,-6.46691486523855
Cc1ccc(NC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)cc1[N+](=O)[O-],C12781468_decoy,CP3A4,Decoy,0,-7.59065,-7.73,-2.23,-6.159679327986559
O=C(Nc1nc([C@H]2COc3ccccc3O2)cs1)c1ccc(Cl)cc1,C27240960_decoy,CP3A4,Decoy,0,-9.13383,-8.76,-4.09,-7.486969117421131
CCSc1ncc(Cl)c(C(=O)/[NH+]=c2\cccc3[n-]c(C)ccc2-3)n1,C27666261_decoy,CP3A4,Decoy,0,-9.28399,-7.99,-1.76,-6.110223471004269
CC1CCC2(CC1)OC[C@@H](C(=O)NC1CCCCC1)N2C(=O)C1CCCC1,C34920168_decoy,CP3A4,Decoy,0,-8.2728,-8.96,-1.9,-7.823201240149538
C[C@H]1CCCC[C@H]1N/C=C1\C(=O)N(c2ccccn2)C(=O)c2ccccc21,C20815798_decoy,CP3A4,Decoy,0,-8.38856,-8.43,-2.9,-6.8986159428316265
C[C@@H]1CN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cn2)C[C@H](C)O1,C30017926_decoy,CP3A4,Decoy,0,-8.97311,-9.13,-2.13,-7.584002207883135
CCOC(=O)c1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2,C11363994_decoy,CP3A4,Decoy,0,-8.2427,-9.29,-3.66,-6.490767327152766
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CNc1ccc3c(c1)oc1ccccc13)C2=O,C04600926_decoy,CP3A4,Decoy,0,-8.414,-9.8,-4.93,-7.681203515788273
CSc1ncc(Cl)c(C(=O)Nc2ncc(Cl)cc2Cl)n1,C40803722_decoy,CP3A4,Decoy,0,-9.07563,-6.21,-4.1,-5.513735477042174
C[C@@H]1Oc2ccc(NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2N(C)C1=O,C41014403_decoy,CP3A4,Decoy,0,-8.50254,-8.9,-3.5,-8.565081536491912
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)c(F)c1,C43579664_decoy,CP3A4,Decoy,0,-6.22109,-6.91,-2.79,-5.407680464112918
Cc1ccc2c(NC(=O)c3c(-c4ccccc4Cl)noc3C)cccc2n1,C44442310_decoy,CP3A4,Decoy,0,-8.27451,-9.55,-2.99,-7.445440916531906
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](/C=C/c1ccccc1)n1ncnc1N2,C05390574_decoy,CP3A4,Decoy,0,-8.13581,-11.54,-2.66,-7.395206754621417
Cc1ccccc1C(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1,C17045512_decoy,CP3A4,Decoy,0,-8.18997,-10.45,-3.11,-7.581618170653723
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C=C1CCCCC1)CC3,C55992387_decoy,CP3A4,Decoy,0,-7.67358,-9.35,-2.23,-7.09154075500038
O=C(Nc1cc(N2CCOC2=O)ccc1F)c1cc(Cl)sc1Cl,C56210212_decoy,CP3A4,Decoy,0,-9.15729,-7.01,-2.27,-6.692978286945417
C(=N/c1ccc(-c2nnc3n2CCCCC3)cc1)\c1c[nH]c2ccccc12,C03240068_decoy,CP3A4,Decoy,0,-8.61596,-11.09,-1.47,-8.014293939924618
C/C(=N/Nc1nc(C)nc2sc3c(c12)CCCC3)c1ccc(C#N)cc1,C57420075_decoy,CP3A4,Decoy,0,-7.97081,-9.87,-3.55,-6.655080182318383
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)C1C2CC3CC(C2)CC1C3,C58148499_decoy,CP3A4,Decoy,0,-8.67809,-9.19,-3.73,-8.062004993330108
CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1,C58429490_decoy,CP3A4,Decoy,0,-7.64627,-9.56,-1.72,-7.854794948560625
CC(C)c1ccc2c(c1)CCCN2C(=O)c1ccc(-c2ccco2)[nH]c1=O,C60163297_decoy,CP3A4,Decoy,0,-7.22907,-8.42,-1.6,-6.082633149692668
Cc1ccc(-c2nnco2)cc1NC(=O)c1ccc(F)cc1Br,C60774738_decoy,CP3A4,Decoy,0,-8.55611,-9.22,-3.3,-7.0516692204208375
O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cc(F)c(Cl)cc1Cl,C61038691_decoy,CP3A4,Decoy,0,-7.3146,-8.19,-2.77,-5.806440152529531
COc1ccc([C@H]2CC(=O)NC3=NN=C(c4ccc(Cl)cc4)[C@@H]32)cc1,C09012751_decoy,CP3A4,Decoy,0,-7.82948,-7.98,-4.52,-6.051503812996748
CCCS(=O)(=O)N1CCC2(CC1)Nc1ccc(C)c(C)c1-n1cccc12,C64848128_decoy,CP3A4,Decoy,0,-8.77221,-8.85,-2.8,-6.875159447418756
Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c(C)c1,C32607005_decoy,CP3A4,Decoy,0,-8.89535,-9.43,-2.6,-7.725286882356717
CCc1[nH]/c(=N/S(=O)(=O)c2ccc(Cl)nc2Cl)sc1C,C66254080_decoy,CP3A4,Decoy,0,-8.10601,-7.7,-2.13,-6.286042969861804
CC(C)N(C(=O)c1cccc2c1OCC(=O)N2)c1ccc(Cl)cc1,C67020712_decoy,CP3A4,Decoy,0,-7.79156,-9.13,-4.57,-8.164275700825517
CC(C)(C)C(=O)N1CCCN(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)CC1,C67387664_decoy,CP3A4,Decoy,0,-7.2891,-8.18,-3.47,-6.418916416827198
C[C@@H]1CN(C(=O)NC[C@H]2COc3ccccc3C2)C[C@H](c2ccccc2)O1,C67590443_decoy,CP3A4,Decoy,0,-7.81611,-10.11,-2.27,-8.125501287536279
COc1ccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-],C04320906_decoy,CP3A4,Decoy,0,-7.76408,-8.29,-1.95,-6.828528366427676
O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl,C04380030_decoy,CP3A4,Decoy,0,-8.20959,-8.6,-3.72,-6.758486458557335
CC[C@H](C)N1CC2=C(C1=O)[C@@H](c1ccc(C(C)C)cc1)NC(=O)N2C,C04923386_decoy,CP3A4,Decoy,0,-7.06864,-8.35,-2.96,-6.551194893044879
COc1ccc(C)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21,C04959504_decoy,CP3A4,Decoy,0,-7.3335,-8.35,-2.46,-6.85749251447283
COc1cccc2c1N[C@@H](c1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC=C[C@H]21,C04959529_decoy,CP3A4,Decoy,0,-7.98857,-8.09,-1.96,-6.078558616596336
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)ccc1Cl,C05045882_decoy,CP3A4,Decoy,0,-7.31637,-7.63,-1.76,-5.721305472812304
CC(=O)Nc1c(-c2cc(=O)oc3ccc(C(C)C)cc23)oc2ccccc12,C06624211_decoy,CP3A4,Decoy,0,-7.76381,-10.16,-1.96,-7.326501921011995
COc1cc(Cl)c(C)cc1NC(=O)C1=C(C)C(=O)OC12CCCCC2,C06772407_decoy,CP3A4,Decoy,0,-7.88141,-9.39,-2.03,-7.727971813728259
Cc1cc(C)c(C(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)c1,C02635115_decoy,CP3A4,Decoy,0,-7.57509,-9.04,-4.84,-6.830820724280311
CCc1ccccc1NC(=O)c1nnn(-c2ccc(C)c(C)c2)c1C,C08021777_decoy,CP3A4,Decoy,0,-7.79865,-9.07,-5.02,-7.3362113094585695
Cc1ccc(C)c(NC(=O)c2nnn(-c3cc(C)ccc3Cl)c2C)c1,C08022443_decoy,CP3A4,Decoy,0,-8.12904,-10.47,-2.39,-7.762446774754983
COc1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccccc1Cl)[C@H]1CC=C[C@H]21,C06953028_decoy,CP3A4,Decoy,0,-7.71601,-8.68,-3.07,-5.966165764157842
CC(C)n1ncc2cc(NC(=O)c3cc4c(s3)CCCCC4)cnc21,C08127821_decoy,CP3A4,Decoy,0,-8.35407,-8.66,-4.03,-6.573883449738295
Cc1ccc(-n2ncc3c(N[C@@H]4C[C@@H](C)CC(C)(C)C4)ncnc32)cc1,C10386763_decoy,CP3A4,Decoy,0,-8.64785,-8.78,-4.47,-6.4072458124850895
N#Cc1c(NC(=O)c2ccco2)oc(-c2ccccc2)c1-c1ccccc1,C11859862_decoy,CP3A4,Decoy,0,-7.22157,-9.87,-2.92,-7.40794448668032
Cc1c(C(=O)Nc2nc(-c3cccs3)ns2)oc2ccccc12,C11914369_decoy,CP3A4,Decoy,0,-8.93844,-7.37,-2.02,-6.601534708242475
CCS(=O)(=O)c1ccc2oc(Nc3ccc4ccccc4c3)nc2c1,C12540709_decoy,CP3A4,Decoy,0,-7.67204,-8.88,-4.95,-6.24860358606205
COc1ccc([C@@H]2Nc3c(C)ccc(Cl)c3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-],C13389425_decoy,CP3A4,Decoy,0,-7.96932,-8.23,-1.33,-6.3251552578893495
COc1ccc([C@H]2Nc3c(C)ccc(Cl)c3[C@@H]3C=CC[C@@H]23)cc1[N+](=O)[O-],C13389427_decoy,CP3A4,Decoy,0,-7.79157,-8.86,-1.91,-6.781091033251871
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21,C13615436_decoy,CP3A4,Decoy,0,-7.23902,-9.12,-1.29,-7.726924016476515
COc1ccc([N+](=O)[O-])c2c1N[C@@H](c1sccc1C)[C@@H]1CC=C[C@H]21,C13645765_decoy,CP3A4,Decoy,0,-7.70562,-7.95,-1.54,-6.196407029922711
CCn1ccc(C(=O)Nc2nc3c(s2)-c2cccc4cccc-3c24)n1,C13702461_decoy,CP3A4,Decoy,0,-7.70486,-8.64,-4.1,-7.087841361993094
CC(C)Oc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21,C14472252_decoy,CP3A4,Decoy,0,-7.34341,-8.77,-3.77,-6.943111965132144
CC(C)Oc1cccc2c1N[C@@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21,C14478324_decoy,CP3A4,Decoy,0,-7.30815,-9.04,-2.1,-7.931986280592412
CC(C)Oc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21,C14551039_decoy,CP3A4,Decoy,0,-7.61608,-8.23,-2.35,-6.200828840046002
COc1ccc(C)c2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21,C20058195_decoy,CP3A4,Decoy,0,-7.76638,-8.92,-1.43,-6.565357552772218
COc1ccc(C)c2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21,C20058196_decoy,CP3A4,Decoy,0,-7.01887,-9.1,-1.9,-6.132761509562075
COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21,C20699399_decoy,CP3A4,Decoy,0,-7.99528,-8.19,-1.78,-6.003832165124379
COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2,C20704050_decoy,CP3A4,Decoy,0,-7.96711,-8.01,-3.86,-6.0819751102656365
CC(C)Oc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21,C20705505_decoy,CP3A4,Decoy,0,-7.71399,-9.11,-1.65,-6.869792974935732
CC(C)COc1ccc(C(=O)/N=c2/[nH]c3c(s2)CN(C)CC3)cc1,C23607721_decoy,CP3A4,Decoy,0,-8.74881,-7.19,-4.01,-5.798834940874795
Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc3c(c2)C[C@H](C)O3)on1,C28287019_decoy,CP3A4,Decoy,0,-8.50436,-9.01,-4.37,-7.613451919158712
Oc1ccccc1-c1nc(/C=C/c2ccccc2)nc(-n2cccc2)n1,C30947663_decoy,CP3A4,Decoy,0,-6.90511,-9.95,-1.92,-8.925188690986547
COc1ccccc1Nc1ncnc2c1c(C)c(C)n2-c1ccccc1,C32960429_decoy,CP3A4,Decoy,0,-7.99413,-7.81,-4.24,-6.464826362298988
CCn1c(=O)c(C(=O)Nc2cccc(C)c2C)nc2cc(C)c(C)cc21,C33269601_decoy,CP3A4,Decoy,0,-7.79402,-8.1,-4.31,-6.2863221311460125
COc1ccc(/N=C2\S/C(=C/c3ccc(O)cc3)C(=O)N2C)cc1,C03983380_decoy,CP3A4,Decoy,0,-6.84885,-9.15,-1.61,-5.599936818238246
CC[C@H](C)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)c(Cl)c1)NC(=O)N2C,C35493021_decoy,CP3A4,Decoy,0,-8.01116,-8.89,-3.94,-6.598508631632567
Clc1ccc(-n2nnnc2C2(Nc3ccccc3)CCCC2)cc1,C35622229_decoy,CP3A4,Decoy,0,-8.01985,-7.93,-1.02,-6.710245829362527
O=[N+]([O-])c1cccc(N[C@@H]2CCOc3ccc(Br)cc32)c1,C37298376_decoy,CP3A4,Decoy,0,-7.71183,-6.87,-1.77,-5.978760176442065
COc1ccc(Cl)cc1Nc1nc(C)nc2c1oc1ccccc12,C17249556_decoy,CP3A4,Decoy,0,-7.43301,-9.03,-4.08,-6.614974216373192
Cc1cn(C)nc1C(=O)Nc1ccccc1-c1nc2ccccc2s1,C36701847_decoy,CP3A4,Decoy,0,-8.24629,-9.12,-6.01,-7.068190893665058
O=C(N/N=C/c1cccc2ccccc12)[C@H]1N=NC2=C1CCc1ccccc12,C38814756_decoy,CP3A4,Decoy,0,-8.9096,-11.52,-2.56,-8.057183800556619
CCc1cc2c(CSc3ncc4ccccn34)cc(=O)oc2cc1O,C36666380_decoy,CP3A4,Decoy,0,-8.02283,-8.78,-2.59,-7.095899160545951
C/C(=N\NC(=O)[C@@H]1C=C(C(C)(C)C)N=N1)C12CC3CC(CC(C3)C1)C2,C39702764_decoy,CP3A4,Decoy,0,-8.35661,-8.17,-1.59,-7.066926332059205
O=[N+]([O-])c1cc(Br)ccc1Nc1nc2c(s1)CCC2,C49549531_decoy,CP3A4,Decoy,0,-7.22998,-6.64,-2.18,-5.235124080743829
O=C(Nc1ccc(-c2csnn2)cc1)N1CCC[C@H]1C1CCCC1,C56788894_decoy,CP3A4,Decoy,0,-9.06426,-10.27,-0.84,-8.224725330259995
Cc1ccc(-c2cs/c(=N\S(=O)(=O)c3ccc(C#N)cc3)[nH]2)cc1,C57720042_decoy,CP3A4,Decoy,0,-8.58119,-8.46,-3.05,-6.767068271754588
Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2ccccc2)o1,C59055036_decoy,CP3A4,Decoy,0,-8.10925,-9.87,-3.93,-6.552173135741422
CC(C)(C)[C@@H](O)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12,C63038827_decoy,CP3A4,Decoy,0,-5.82397,-6.98,-3.79,-5.402578911948802
CC(=O)c1ccc(S(=O)(=O)/N=c2\[nH]c3c(s2)C[C@@H](C)CC3)cc1,C66249562_decoy,CP3A4,Decoy,0,-8.58969,-7.82,-3.5,-6.273516576521399
CC[NH+](CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2c(OC)cccc2s1,C05121978_decoy,CP3A4,Decoy,0,-8.00842,-6.88,-1.83,-6.69115661838368
O=[N+]([O-])c1ccc2c(cnn2C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1,C03338171_decoy,CP3A4,Decoy,0,-8.22262,-4.61,-1.93,-3.830128834404354
CC(C)n1ncc2c(C(=O)N3CC[NH+](Cc4cc(=O)n5ccsc5n4)CC3)cc(C3CC3)nc21,C08724406_decoy,CP3A4,Decoy,0,-10.3702,-10.93,-2.71,-9.490324536523092
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cc(-c2ccco2)on1,C08883379_decoy,CP3A4,Decoy,0,-8.27973,-7.94,-2.91,-6.953436967629668
CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1,C09380085_decoy,CP3A4,Decoy,0,-9.84559,-7.72,-4.49,-8.21334550677456
CCCn1nnnc1Cn1c(C[NH+]2CCOCC2)nc2scc(-c3cccs3)c2c1=O,C09481240_decoy,CP3A4,Decoy,0,-10.6693,-8.82,-2.02,-8.92330342891566
COC(=O)c1sc(S(=O)(=O)N2CC[NH+](CC(F)(F)F)CC2)c(C(=O)OC)c1C,C09883236_decoy,CP3A4,Decoy,0,-7.82879,-6.86,-4.7,-6.630608275793013
COc1ccc(S(=O)(=O)CC(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1,C10023772_decoy,CP3A4,Decoy,0,-8.86524,-7.37,-5.32,-7.702358879510922
Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CC[NH+](C)C,C10233400_decoy,CP3A4,Decoy,0,-7.95544,-7.34,-4.36,-6.148854383747021
C[NH+](C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(S(C)(=O)=O)cccc2s1,C10814613_decoy,CP3A4,Decoy,0,-9.32027,-8.04,-3.04,-7.930476846050408
CCS(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1,C10814724_decoy,CP3A4,Decoy,0,-9.28942,-7.61,-2.94,-8.325807003050416
C[NH+](C)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc(S(C)(=O)=O)cc2s1,C10818436_decoy,CP3A4,Decoy,0,-9.26631,-7.29,-3.88,-8.176398055181915
C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1,C11615407_decoy,CP3A4,Decoy,0,-7.30556,-8.91,-3.0,-7.252926252574979
COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12,C12342340_decoy,CP3A4,Decoy,0,-8.8568,-7.54,-3.79,-7.876254857634652
Cc1noc(C)c1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sccn23)CC1,C09201893_decoy,CP3A4,Decoy,0,-9.07785,-0.66,-3.18,-4.074872832359771
Cc1cc(C[NH+](C)Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@@H]2CCCO2)on1,C12305402_decoy,CP3A4,Decoy,0,-8.82058,-8.22,-2.16,-7.920458860505219
CCn1c(SCC[NH+]2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,C13565182_decoy,CP3A4,Decoy,0,-9.24446,-8.72,-3.13,-9.452773686478444
C[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1,C15022521_decoy,CP3A4,Decoy,0,-7.60598,-9.05,-3.08,-6.64938002680044
COc1cc(/C=C2/Sc3scc(-c4cccc([N+](=O)[O-])c4)[n+]3C2=O)cc(OC)c1OC,C17222287_decoy,CP3A4,Decoy,0,-8.55759,-8.59,-2.76,-7.73881095208707
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3)CC2)cc1,C06211249_decoy,CP3A4,Decoy,0,-9.4517,-10.84,-3.4,-9.243675334567422
CS(=O)(=O)c1snnc1C1CC[NH+](Cc2ccnc(N3CCCC3)n2)CC1,C19573289_decoy,CP3A4,Decoy,0,-9.14889,-7.77,-2.14,-6.864290221859633
CCN(CCn1cccn1)Cc1c(C(=O)N2CCC[NH+](C)CC2)nc2sccn12,C20119125_decoy,CP3A4,Decoy,0,-9.65476,-7.27,-1.65,-7.404078797201396
CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2,C13609983_decoy,CP3A4,Decoy,0,-9.36344,-10.06,-1.86,-11.388874125176637
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CC[NH+](CCC(C)C)CC1,C20816435_decoy,CP3A4,Decoy,0,-9.34373,-8.5,-2.8,-6.973875021322519
Cc1ccccc1OCC[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,C21672820_decoy,CP3A4,Decoy,0,-9.24194,-8.86,-3.54,-7.969155875592513
CCN(CC)C(=O)C[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,C22190613_decoy,CP3A4,Decoy,0,-8.83971,-7.97,-2.43,-8.20229959251165
Cc1nc2ccccn2c1CN1CC[NH+](CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1,C22799864_decoy,CP3A4,Decoy,0,-8.31779,-9.14,-1.6,-7.411885371248119
CCN(CC)C(=O)C[NH+]1CCN(C(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)CC1,C22872794_decoy,CP3A4,Decoy,0,-8.29973,-7.43,-2.0,-6.896961037090666
COc1ccc(-c2noc(CN3CC[NH+](Cn4nc5ccccn5c4=S)CC3)n2)cc1,C23269900_decoy,CP3A4,Decoy,0,-7.4483,-9.16,-3.32,-6.5895810697758845
CCOc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](CC)CC1,C32537523_decoy,CP3A4,Decoy,0,-9.25777,-7.66,-4.09,-7.7748090943631825
O=C(CSc1nnc(C[NH+]2CCCC2)o1)N1N=C(c2ccco2)C[C@H]1c1ccco1,C32671762_decoy,CP3A4,Decoy,0,-8.81918,-9.9,-2.21,-8.392901133687758
COc1ccccc1-n1cnn(C[NH+]2CCN(S(=O)(=O)c3ccn(C)c3)CC2)c1=S,C32935402_decoy,CP3A4,Decoy,0,-8.73301,-8.11,-3.76,-7.578582957671293
COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)n3)CC2)cc1C,C33318529_decoy,CP3A4,Decoy,0,-10.368,-8.7,-1.76,-8.034200157357358
CCCn1c(N2CC[NH+](CC(=O)N(C)C)CC2)nc2sc3c(c2c1=O)CC(C)(C)OC3,C34734991_decoy,CP3A4,Decoy,0,-9.09655,1.46,-2.18,-3.0662651402655405
CCN(CC)C(=O)Cn1c(N2CC[NH+](CC(=O)N3CC3)CC2)nc2sc(C)c(C)c2c1=O,C34748693_decoy,CP3A4,Decoy,0,-9.79105,-7.53,-2.85,-8.445038671834496
COc1cc(C(=O)N(Cc2cccnc2)C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)cc(OC)c1OC,C39001298_decoy,CP3A4,Decoy,0,-9.49115,-9.42,-2.39,-8.95893637383939
COc1ccc2c(c1)=[NH+]C(=O)[C@@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)c1ccncc1)C=2,C40010693_decoy,CP3A4,Decoy,0,-9.72797,18.69,-4.04,3.782358205131176
COc1ccc2c(c1)=C[C@@H]([C@H]1c3cc(OC)c(OC)cc3CCN1S(C)(=O)=O)C(=O)[NH+]=2,C40010816_decoy,CP3A4,Decoy,0,-8.87848,-8.9,-2.74,-7.222817005113277
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1,C48253233_decoy,CP3A4,Decoy,0,-7.92304,-9.03,-3.03,-7.351693418639825
O=[N+]([O-])c1ccc(CSc2nc3nn(-c4ccccc4)c(O)c3c3[n+]2CCCCC3)cc1,C49785841_decoy,CP3A4,Decoy,0,-8.77524,-10.61,-4.54,-7.138958972868668
CCCCc1noc([C@@H](C)Sc2nc3nn(-c4ccccc4)c(O)c3c3[n+]2CCCCC3)n1,C58656546_decoy,CP3A4,Decoy,0,-10.7856,-10.93,-1.48,-8.999319643857895
CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CCN4CCOCC4)CC3)C2=O)cc1,C19890135_decoy,CP3A4,Decoy,0,-10.6003,-9.29,-3.61,-8.782060968000653
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1,C22914014_decoy,CP3A4,Decoy,0,-10.8517,-9.47,-1.66,-7.535910646941919
COCCCN1CC(=O)N2[C@H](c3ccc(OC)c(OC)c3)[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O,C63137354_decoy,CP3A4,Decoy,0,-10.3342,-9.18,-3.91,-8.481403209189716
COc1cc(/C=N/N2CC(=O)N3C[C@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc(OC)c1OC,C63350913_decoy,CP3A4,Decoy,0,-9.33124,-8.71,-2.61,-7.598548019372242
COCCN1CC(=O)N2[C@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O,C63932545_decoy,CP3A4,Decoy,0,-8.68277,-12.0,-4.31,-8.831033044641229
COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)C2=c3cccnc3=[NH+]C2)cc1,C63987231_decoy,CP3A4,Decoy,0,-8.56377,-8.25,-2.62,-6.672054932117088
CC(C)N(CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1ccc([N+](=O)[O-])cc1,C64350038_decoy,CP3A4,Decoy,0,-7.53482,-8.82,-1.98,-7.30079035785933
CC(C)c1nc(-c2cccnc2SCC(=O)N2CCN(C3CC[NH+](C)CC3)CC2)no1,C65211378_decoy,CP3A4,Decoy,0,-9.7361,-9.14,-4.22,-7.566606807900781
CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCN(c2cc(C)[nH+]c(C)n2)CC1,C67404553_decoy,CP3A4,Decoy,0,-8.24027,-8.27,-2.7,-6.575007300481519
O=C([O-])CN1C(=O)/C(=C\c2ccc(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)SC1=S,C08434827_decoy,CP3A4,Decoy,0,-7.92783,-8.31,-2.5,-6.890170051772057
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(CCC(=O)[O-])C(=O)[C@H]45)[C@@H]23)cc1,C12579480_decoy,CP3A4,Decoy,0,-9.55306,-10.06,-1.65,-8.35927142053146
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C,C12658396_decoy,CP3A4,Decoy,0,-11.1773,-11.22,-1.52,-12.666040311690963
Cc1cccc(-c2nnc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)n2CCC(=O)[O-])c1,C13035731_decoy,CP3A4,Decoy,0,-9.30648,-10.38,-3.07,-8.354087235341353
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)c1OC,C13076868_decoy,CP3A4,Decoy,0,-9.48916,-9.8,-2.09,-8.85816945305184
O=C([O-])/C=C/c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1,C13089197_decoy,CP3A4,Decoy,0,-11.1014,2.29,-3.75,-3.351627561138564
COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(C(=O)c1cc(Cl)c(OC(C)C)c(OC)c1)CC2,C13183597_decoy,CP3A4,Decoy,0,-7.99174,-7.97,-3.49,-7.250493251104373
Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C)C)cc3C(=O)[O-])CC2)c1,C13190819_decoy,CP3A4,Decoy,0,-8.88228,-8.63,-2.59,-10.235937199502033
Cc1nc2nc(SCC(=O)c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)nn2c(C)c1CC(=O)[O-],C13222333_decoy,CP3A4,Decoy,0,-9.21434,-9.41,-2.75,-9.700013315151995
CSc1ccc(/C=C2\SC(=O)N(CCNS(=O)(=O)c3ccc(C(=O)[O-])cc3)C2=O)cc1,C13247062_decoy,CP3A4,Decoy,0,-9.26506,-8.38,-3.26,-9.085589333141854
O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1C(F)(F)F,C13262695_decoy,CP3A4,Decoy,0,-7.90661,-8.66,-2.35,-7.1559920258441645
CC(=O)c1cccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)[O-])c1,C13262702_decoy,CP3A4,Decoy,0,-8.85615,-8.15,-2.62,-7.454691733828541
O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OS(=O)(=O)c1ccc2c(c1)CCC2,C13267510_decoy,CP3A4,Decoy,0,-9.01033,-9.91,-4.34,-9.621815410619508
COc1ccccc1[C@H](NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1)c1nccn1C,C13268872_decoy,CP3A4,Decoy,0,-8.68567,-9.07,-2.98,-7.711319851667819
Cn1c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(=O)[O-])CC2)nnc1C1CC1,C13273177_decoy,CP3A4,Decoy,0,-9.46073,-8.66,-5.5,-8.456603651358673
COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,C13343484_decoy,CP3A4,Decoy,0,-9.26897,-8.54,-3.13,-9.230666022407942
Cc1cc(C(=O)[O-])ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,C13390936_decoy,CP3A4,Decoy,0,-10.1615,-8.43,-3.04,-8.079240020325372
O=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1,C13396080_decoy,CP3A4,Decoy,0,-10.2152,20.32,-2.43,4.496441058874282
O=C([O-])[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3,C13397220_decoy,CP3A4,Decoy,0,-10.4695,-9.45,-3.57,-9.631982877254446
O=C([O-])[C@H]1CCCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)C1,C13397258_decoy,CP3A4,Decoy,0,-11.0034,-9.33,-2.5,-8.515756268112288
O=C([O-])c1csc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCO4)CC2)c1,C13400833_decoy,CP3A4,Decoy,0,-11.0818,-10.38,-1.89,-11.16640946746647
O=C([O-])c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1,C13400890_decoy,CP3A4,Decoy,0,-8.57516,-3.41,-4.0,-4.907390487916145
O=C([O-])Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nc2ccccc2c1=O,C13404794_decoy,CP3A4,Decoy,0,-8.58828,-10.32,-5.11,-8.22681034530465
CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc(CC(=O)[O-])cs2)c1,C13405295_decoy,CP3A4,Decoy,0,-9.56003,-7.5,-3.42,-8.188029008353144
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nc(CC(=O)[O-])cs3)CC2)c1C,C13416706_decoy,CP3A4,Decoy,0,-10.4071,-9.35,-2.21,-8.431779647726998
Cc1ccc(C2=NN(C(=O)Cn3cnc4sc(C(=O)[O-])c(C)c4c3=O)[C@H](c3cccs3)C2)o1,C13418283_decoy,CP3A4,Decoy,0,-10.6509,-9.03,-4.78,-9.111611216207056
Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1,C13447392_decoy,CP3A4,Decoy,0,-11.3466,-9.21,-3.53,-9.16767410368044
COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)[O-])cc3)CC2)c1OC(F)F,C13447446_decoy,CP3A4,Decoy,0,-9.31474,-8.49,-3.27,-10.687878622976443
CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(CC(=O)[O-])C(=O)c4ccccc43)o2)cc1,C13458166_decoy,CP3A4,Decoy,0,-9.17442,-10.89,-4.37,-8.20034815553406
Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C\c3cccc(O[C@@H](C)C(=O)[O-])c3)SC2=S)cc1,C16909213_decoy,CP3A4,Decoy,0,-10.6745,-8.66,-1.82,-8.82614761239752
Cc1c([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cccc1[N+](=O)[O-],C20762370_decoy,CP3A4,Decoy,0,-8.04092,-10.22,-2.95,-7.627200303365108
O=C([O-])CCNC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccs2)=NC1=O,C28158127_decoy,CP3A4,Decoy,0,-10.0615,-9.45,-3.35,-9.374102939740087
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1,C32639576_decoy,CP3A4,Decoy,0,-9.42848,-8.1,-3.9,-7.427166883492292
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1,C32639577_decoy,CP3A4,Decoy,0,-8.9949,-8.12,-2.6,-7.22790431719732
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Sc4nc([O-])sc4[C@@H]3C(=O)OC(C)C)C2=O)cc1,C32594702_decoy,CP3A4,Decoy,0,-10.8726,-8.77,-3.14,-9.066076874896709
CCCOc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C([O-])C(=O)N1c1nnc(C)s1,C35566251_decoy,CP3A4,Decoy,0,-9.14792,-9.18,-4.83,-9.034123621258397
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1,C13518951_decoy,CP3A4,Decoy,0,-10.9676,-9.1,-4.99,-9.974976322047672
COS(=O)(=O)[N-]c1ccc(S(=O)(=O)C(C)C)cc1N1CCN[C@@H](I)C1,C39483027_decoy,CP3A4,Decoy,0,-9.46042,-7.87,-3.1,-7.951404861788097
C[C@H]1OC2=NC(CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)=NC(=O)C2=C1C(=O)[O-],C39690005_decoy,CP3A4,Decoy,0,-9.92482,-9.84,-1.92,-8.393348655589696
C=CCn1c(SCC2=CC(=O)N=C3S[C@@H](C(=O)[O-])C(C)=C23)nnc1[C@@H]1COc2ccccc2O1,C39691806_decoy,CP3A4,Decoy,0,-9.08485,-9.42,-2.48,-7.881936813337417
Cc1ccc(-c2nnc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2CC(=O)[O-])cc1,C13209505_decoy,CP3A4,Decoy,0,-8.29309,-10.45,-3.17,-11.009017313794844
CCCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)c(C#N)c1=O,C39770524_decoy,CP3A4,Decoy,0,-9.91996,-7.58,-1.5,-9.015488513019395
O=C(C[C@H]1S/C(=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)NC1=O)c1ccccc1,C39843158_decoy,CP3A4,Decoy,0,-10.852,-9.22,-4.2,-7.986271188688201
Cc1c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N,C39851587_decoy,CP3A4,Decoy,0,-9.86671,-9.27,-2.44,-8.96231956942742
Cc1c(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N,C39989611_decoy,CP3A4,Decoy,0,-8.80822,-7.83,-3.56,-8.09980861813199
CCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)c(C#N)c1=O,C39989673_decoy,CP3A4,Decoy,0,-8.41586,-8.99,-3.22,-8.600678524743953
CCn1c(N2C[C@@H](C)O[C@H](C)C2)c(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c(C#N)c1=O,C39989908_decoy,CP3A4,Decoy,0,-8.27083,-8.05,-3.87,-6.71548810763132
CCCCn1c(N2CCCCC2)c(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c(C#N)c1=O,C39990338_decoy,CP3A4,Decoy,0,-8.70868,-7.79,-3.73,-7.227558123495293
CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]4(C)[C@@H]3CC[C@@]12C,C43736719_decoy,CP3A4,Decoy,0,-9.66037,-11.17,-4.44,-8.613896252745796
O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1cccc(/N=C(\[O-])c2ccccc2Cl)c1)c1ccccc1,C18083068_decoy,CP3A4,Decoy,0,-9.51589,-12.07,-4.19,-10.01085097406121
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1,C02640502_decoy,CP3A4,Decoy,0,-9.20729,-10.15,-3.2,-8.330019790630395
COC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,C06198739_decoy,CP3A4,Decoy,0,-10.7155,-9.22,-4.76,-8.848747630348123
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(N2CCCC2=O)c1,C08751649_decoy,CP3A4,Decoy,0,-7.2088,-9.14,-3.42,-6.907720603213341
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1=O,C08819343_decoy,CP3A4,Decoy,0,-8.40568,-10.66,-2.96,-7.884874615886299
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1,C08858364_decoy,CP3A4,Decoy,0,-9.68023,-9.67,-2.87,-8.327255862813102
Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nnc(C)s4)s3)CC2=O)c1,C08905723_decoy,CP3A4,Decoy,0,-11.4425,-9.11,-1.27,-8.625167922223774
CCc1nnc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C)c4)C3)s2)s1,C08905730_decoy,CP3A4,Decoy,0,-11.125,-10.66,-3.27,-8.038498858139622
CCOCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(N)(=O)=O)ccc21,C08998596_decoy,CP3A4,Decoy,0,-10.637,-9.15,-1.9,-11.493496446775156
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2,C09129409_decoy,CP3A4,Decoy,0,-8.76232,-9.94,-1.7,-8.835414890355258
O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-n2cncn2)cc1,C09156124_decoy,CP3A4,Decoy,0,-9.23636,-10.87,-2.81,-7.405582934921543
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NC(C)C,C09418477_decoy,CP3A4,Decoy,0,-11.7365,-8.26,-3.25,-8.60218230441736
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C1=O,C09442436_decoy,CP3A4,Decoy,0,-8.82436,-8.63,-2.05,-8.072682731082596
Cc1ccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1,C09782159_decoy,CP3A4,Decoy,0,-10.1643,-9.48,-4.14,-8.76050754203045
O=C(NNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,C11560989_decoy,CP3A4,Decoy,0,-8.62178,-9.87,-2.35,-7.469858615177499
Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)n1,C11854496_decoy,CP3A4,Decoy,0,-9.2884,-10.01,-3.12,-8.33902999846404
O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1,C11910229_decoy,CP3A4,Decoy,0,-9.47795,-10.03,-3.95,-8.07416203439242
O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)[C@@H]1CC(=O)N(c2ccccc2)C1,C12010500_decoy,CP3A4,Decoy,0,-9.47764,-11.19,-2.8,-9.23517143902495
COc1ccc(OC)c(CNC(=O)c2cc(NC(=O)[C@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)c1,C11790373_decoy,CP3A4,Decoy,0,-10.9299,-9.94,-2.23,-11.46776002791418
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1,C12296214_decoy,CP3A4,Decoy,0,-10.4128,-10.67,-1.0,-9.154595897471795
O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12,C12786726_decoy,CP3A4,Decoy,0,-9.4894,-9.53,-1.69,-8.436661575019194
O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1,C13121252_decoy,CP3A4,Decoy,0,-10.8394,-8.35,-2.8,-8.709083010674977
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccccc34)C(=O)NC2=S)cc1,C06089857_decoy,CP3A4,Decoy,0,-11.2532,-9.38,-3.22,-9.430777221087002
COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1,C02079950_decoy,CP3A4,Decoy,0,-9.02802,-10.22,-4.34,-7.771264066287433
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)C2=O)cc1,C14093951_decoy,CP3A4,Decoy,0,-8.85816,-9.71,-2.78,-8.160649880005247
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NNC(=O)[C@H]3COc4ccccc4O3)CC2)c(C)c1,C15795006_decoy,CP3A4,Decoy,0,-9.14247,-10.11,-4.58,-8.161560454797348
O=C1CSC(N/N=C2/S[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2Cc2ccco2)=N1,C16807516_decoy,CP3A4,Decoy,0,-11.1217,-9.81,-4.39,-8.982718298194081
Cc1ccccc1OCc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccccc1,C22679983_decoy,CP3A4,Decoy,0,-9.82654,-9.99,-3.26,-9.595622029118084
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2N)cc1,C22739360_decoy,CP3A4,Decoy,0,-10.3509,-9.77,-3.93,-8.091272753222945
CC(=O)Nc1cccc(-n2c(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)nnc2C2CC2)c1,C23139666_decoy,CP3A4,Decoy,0,-10.2981,-9.86,-2.88,-9.818208199154093
Cc1cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2F)c(C)n1-c1ccc2c(c1)OCCO2,C23593772_decoy,CP3A4,Decoy,0,-9.73564,-9.58,-3.0,-8.530085373182908
Cc1ccc(C(C)C)c(OCc2nnc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2N)c1,C24270380_decoy,CP3A4,Decoy,0,-9.39158,-9.67,-3.08,-8.534141451245269
Cc1cc(=O)c(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)nn1-c1ccccc1,C25852497_decoy,CP3A4,Decoy,0,-9.436,-9.31,-4.19,-9.878977025485554
CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)c3s2)C1,C33141169_decoy,CP3A4,Decoy,0,-10.4488,-10.42,-2.66,-8.153928202143229
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C)C(=O)c2ccc(O)cc2)cc1,C36530828_decoy,CP3A4,Decoy,0,-9.38819,-9.31,-1.86,-8.376783308302155
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2cccc(O)c2)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1,C36539320_decoy,CP3A4,Decoy,0,-9.23884,-9.79,-4.07,-8.881421464860752
Cc1occc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)n1C,C36852382_decoy,CP3A4,Decoy,0,-11.4194,-9.97,-3.61,-8.228427378588611
COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,C09775574_decoy,CP3A4,Decoy,0,-7.75378,-8.92,-4.83,-7.519809705005296
CCS(=O)(=O)Nc1ccccc1[C@H]1N=C(CNC(=O)[C@@H]2C=C(c3ccccc3F)N=N2)[C@H](C)O1,C39354660_decoy,CP3A4,Decoy,0,-9.72739,-9.95,-4.02,-8.633751851902543
CC(C)S(=O)(=O)[P@]1(=O)NN2CCc3cc(S(=O)(=O)Oc4ccccc4)c(O)cc3[C@@H]2CO1,C39466395_decoy,CP3A4,Decoy,0,-9.44756,-9.86,-3.27,-7.944354404052875
CC(C)S(=O)(=O)C1=C[C@@H]2C[C@@H]3CO[P@](=O)([O-])N[NH+]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1,C39469321_decoy,CP3A4,Decoy,0,-9.23971,-10.87,-3.01,-8.196458369695408
CCCN(C(=O)[C@@H]1CC(S(=O)(=O)C(C)C)=C2Nc3ccccc3C[NH+]21)S(=O)(=O)Oc1ccccc1,C39544718_decoy,CP3A4,Decoy,0,-9.72324,-9.36,-4.87,-7.979004947637676
CCOC1=C2Nc3ccccc3C[NH+]2[C@@H](C(=O)N(S(=O)(=O)Oc2ccccc2)S(=O)(=O)C(C)C)C1,C39545855_decoy,CP3A4,Decoy,0,-10.6613,-10.86,-1.77,-9.72880332267573
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2CC(N)=O)cc1OC,C33430648_decoy,CP3A4,Decoy,0,-9.15068,-7.9,-4.71,-8.021148192754719
Cc1c([C@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)c(=O)n(-c2ccccc2)n1C,C43212262_decoy,CP3A4,Decoy,0,-9.37583,-8.37,-2.71,-2.596456977072337
COc1cc(CNC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1OCC(=O)N(C)C,C46798374_decoy,CP3A4,Decoy,0,-10.1105,-9.83,-2.14,-9.565495012638094
O=C(CCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc2cccnc12,C49465172_decoy,CP3A4,Decoy,0,-9.45339,-9.81,-3.48,-8.34165193005878
O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1,C09630951_decoy,CP3A4,Decoy,0,-9.86394,-9.92,-4.07,-7.725771214077077
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O)C(=O)[O-],C63375032_decoy,CP3A4,Decoy,0,-8.45791,-9.32,-1.59,-8.332820158480555
CCN1C(=O)c2c(C(=O)Nc3ccc(C(C)=O)cc3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1,C64953218_decoy,CP3A4,Decoy,0,-8.7168,-9.13,-1.68,-8.152915556579082
CC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NCc2ccc(C)cc2)C3)cc1,C64953869_decoy,CP3A4,Decoy,0,-10.3164,-9.8,-3.51,-8.877040227014458
CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O,C03005572_decoy,CP3A4,Decoy,0,-8.76818,-7.4,-0.7,-7.698514983144995
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Br)c(C)n3)[C@H]2SC1,C08715728_decoy,CP3A4,Decoy,0,-9.59746,-7.61,-2.81,-7.361782656932829
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)[C@H]2SC1,C08715743_decoy,CP3A4,Decoy,0,-8.44817,-9.0,-1.91,-8.367034096977788
CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C,C09431629_decoy,CP3A4,Decoy,0,-8.32598,-8.0,-2.35,-7.051295781010818
Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,C02114317_decoy,CP3A4,Decoy,0,-9.3816,-10.51,-2.93,-8.740500188951554
CCN(C(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)n1CCC(=O)[O-])[C@H]1CCS(=O)(=O)C1,C13018802_decoy,CP3A4,Decoy,0,-9.91035,-8.44,-3.05,-8.937960172286521
COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N[C@@H](C)C(=O)[O-])cc2)o1,C13026254_decoy,CP3A4,Decoy,0,-10.0166,-8.66,-2.75,-7.444771395370779
Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(C(=O)N[C@@H](C)C(=O)[O-])cc3[N+](=O)[O-])CC2)c1,C13036643_decoy,CP3A4,Decoy,0,-9.1203,-8.26,-4.09,-6.901110824621807
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1,C13093451_decoy,CP3A4,Decoy,0,-10.2174,-9.02,-1.86,-9.107528268226424
O=C([O-])c1ccc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,C13093684_decoy,CP3A4,Decoy,0,-9.14953,-7.62,-1.91,-8.923828199541708
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])c(C)c4)CC3)cc21,C13178826_decoy,CP3A4,Decoy,0,-7.54117,-9.7,-3.4,-6.837751496757051
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3cc(C(=O)[O-])ccc3c(=O)n2C)c1,C13199331_decoy,CP3A4,Decoy,0,-9.67024,-8.98,-2.99,-9.908558521030452
CCCc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC(=O)[O-],C13201749_decoy,CP3A4,Decoy,0,-8.44209,-8.48,-4.28,-7.05486611943567
CC(=O)N1CCc2cc(NC(=O)CSc3nc4nc(C)c(CCC(=O)[O-])c(C)n4n3)ccc21,C13210661_decoy,CP3A4,Decoy,0,-7.77019,-10.24,-1.73,-7.198274849964559
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(=O)[O-],C13222622_decoy,CP3A4,Decoy,0,-8.38313,-9.62,-1.8,-8.483826872589225
C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])nnc1[C@@H]1CCS(=O)(=O)C1,C13238775_decoy,CP3A4,Decoy,0,-9.61699,-9.27,-3.0,-8.424619633806065
C[C@@H](C(=O)[O-])n1c(SCC(=O)N(CCC(N)=O)c2ccccc2Cl)nc2ccccc2c1=O,C13245253_decoy,CP3A4,Decoy,0,-9.11477,-9.64,-3.69,-8.979012276647587
COC(=O)c1c(C(=O)CSc2nc3nc(C)c(CC(=O)[O-])c(C)n3n2)c(C)n(C(C)C)c1C,C13245522_decoy,CP3A4,Decoy,0,-10.0698,-7.91,-2.37,-8.219794617170036
O=C([O-])c1ccc(S(=O)(=O)NCCN2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1,C13249218_decoy,CP3A4,Decoy,0,-8.16018,-8.78,-3.82,-8.448306816284543
COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(C(=O)c1ccc3c(c1)C[C@@H](C)N3S(C)(=O)=O)CC2,C13258830_decoy,CP3A4,Decoy,0,-8.66351,-9.4,-2.73,-9.635332461181566
O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nnc([C@@H]2CCS(=O)(=O)C2)o1,C13273497_decoy,CP3A4,Decoy,0,-9.76006,-8.78,-3.26,-9.342888301505264
O=C([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nnc([C@H]2CCS(=O)(=O)C2)o1,C13273502_decoy,CP3A4,Decoy,0,-10.1789,-9.24,-3.99,-9.495508122252865
O=C([O-])C1CCN(S(=O)(=O)c2ccc(Sc3nnnn3C[C@H]3CCCO3)c([N+](=O)[O-])c2)CC1,C13273580_decoy,CP3A4,Decoy,0,-9.59694,-8.53,-2.79,-10.008827998203676
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)Cn1cc([N+](=O)[O-])cc(C(=O)[O-])c1=O,C13317040_decoy,CP3A4,Decoy,0,-7.59523,-8.33,-3.31,-7.437138448388996
O=C([O-])c1csc(S(=O)(=O)N2CCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)c1,C13401389_decoy,CP3A4,Decoy,0,-9.55528,-8.58,-3.95,-7.988236162155855
Cc1c(C(=O)[O-])sc2ncn(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c(=O)c12,C13417585_decoy,CP3A4,Decoy,0,-9.6874,-8.47,-3.08,-8.036312825175576
C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])nnc1[C@H]1COc2ccccc2O1,C13417644_decoy,CP3A4,Decoy,0,-7.67241,-9.74,-2.82,-7.248224848162756
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)c1OC,C13455595_decoy,CP3A4,Decoy,0,-9.80106,-7.83,-2.25,-6.659884482135243
COc1cc(/C=C/C(=O)[O-])cc(Br)c1OS(=O)(=O)c1ccc(S(N)(=O)=O)cc1,C13463003_decoy,CP3A4,Decoy,0,-10.695,-8.61,-1.93,-7.45055869797075
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4ncc([N+](=O)[O-])c4C)[C@@H]3SC2)s1,C13959940_decoy,CP3A4,Decoy,0,-8.22774,-7.97,-2.97,-7.064384057801047
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(=O)[O-],C15019742_decoy,CP3A4,Decoy,0,-9.61922,-9.3,-5.06,-8.84475594564568
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(C#N)cc4)[C@H]3SC2)s1,C02805519_decoy,CP3A4,Decoy,0,-10.5478,-8.59,-5.09,-7.740817041421742
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)[O-],C15954310_decoy,CP3A4,Decoy,0,-7.20136,-8.87,-2.83,-8.313004283856165
C[C@@H](Oc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1)C(=O)[O-],C16906882_decoy,CP3A4,Decoy,0,-9.48312,5.92,-3.08,-1.5022361765276413
C[C@@H](Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccccc2[N+](=O)[O-])C1=O)C(=O)[O-],C16910295_decoy,CP3A4,Decoy,0,-8.96087,-8.92,-2.2,-10.36402320802635
O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,C22282895_decoy,CP3A4,Decoy,0,-8.99081,-10.25,-3.27,-7.241821057787559
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NCCCN3CCOCC3)nc12,C16701227_decoy,CP3A4,Decoy,0,-10.5681,-7.97,-1.78,-8.490173535192875
O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C(=O)c1ccc([N+](=O)[O-])cc1,C27303518_decoy,CP3A4,Decoy,0,-7.89388,-10.61,-1.56,-8.032299716589277
CC(=O)N[C@H]1[C@@H](Oc2cc(C)ccc2C)O[C@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O[C@@H](C)C(=O)[O-],C35057253_decoy,CP3A4,Decoy,0,-7.25953,-9.05,-2.46,-7.516537576014933
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)[O-],C35057992_decoy,CP3A4,Decoy,0,-7.30059,-8.63,-3.87,-7.288051408532368
CC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)[O-],C35058001_decoy,CP3A4,Decoy,0,-6.84733,-9.27,-2.35,-7.786822645205731
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2c2nnc(C)s2)cc1OCC,C35566201_decoy,CP3A4,Decoy,0,-10.6108,-8.6,-3.82,-7.9159397482080704
CCOCCCn1c(SCc2nc3c(c(=O)[nH]2)[C@H](C(=O)[O-])[C@H](C)O3)nnc1-c1ccncc1,C39680021_decoy,CP3A4,Decoy,0,-9.13905,-8.62,-3.2,-8.820587713099327
CCN1C(=O)C2=C3CC[C@@H](C)C[C@H]3SC2=N[C@H]1SCc1nc2oc(C)c(C(=O)[O-])c2c(=O)[nH]1,C39691757_decoy,CP3A4,Decoy,0,-10.5038,-9.98,-1.89,-8.367389014205092
CCN1C(=O)C2=C3CCCC[C@@H]3SC2=N[C@H]1SCc1nc2oc(C)c(C(=O)[O-])c2c(=O)[nH]1,C39691978_decoy,CP3A4,Decoy,0,-10.3557,-9.08,-3.78,-8.660437523554425
O=C([O-])Cn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1,C13202695_decoy,CP3A4,Decoy,0,-8.91648,-9.04,-3.69,-8.226786097885562
CCn1c(N2C[C@@H](C)O[C@H](C)C2)c(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c(C#N)c1=O,C39989911_decoy,CP3A4,Decoy,0,-9.24548,-8.21,-4.87,-7.53628477361531
COCCN1C(=O)C([O-])=C(C(=O)c2c(C)nc3c(C)cccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1,C40003530_decoy,CP3A4,Decoy,0,-9.0728,-8.66,-4.0,-8.593996853940334
COc1cc(C(=O)[O-])c(CNC(=O)Cn2nc([N+](=O)[O-])nc2Br)c(OC)c1OC,C59087005_decoy,CP3A4,Decoy,0,-6.02502,-7.27,-1.52,-6.483280231244084
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)[O-])cc1,C59461780_decoy,CP3A4,Decoy,0,-9.68902,-8.81,-2.08,-7.084196436253119
CCOC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl,C04583660_decoy,CP3A4,Decoy,0,-9.11665,-7.18,-3.42,-7.165997816113009
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2cccc(Cl)c2)c1,C06144567_decoy,CP3A4,Decoy,0,-9.47774,-10.16,-3.55,-7.673985120748165
COc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1,C03521587_decoy,CP3A4,Decoy,0,-9.85129,-9.27,-3.68,-9.995647451360718
CCCc1cc(=O)oc2cc(OCC(=O)NNC(=S)NC(=O)c3ccc(Cl)cc3)ccc12,C02148529_decoy,CP3A4,Decoy,0,-9.15747,-9.08,-1.52,-8.275315040510504
COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)Nc4ccc(C(C)C)cc4)C3=O)c2c1,C08765153_decoy,CP3A4,Decoy,0,-8.86754,-9.51,-2.44,-8.189817420558164
Cc1ccc(-c2nc(/C(C#N)=C/c3ccc(OCC(N)=O)cc3)sc2NC(=O)c2ccco2)cc1,C09223178_decoy,CP3A4,Decoy,0,-10.5651,-9.5,-4.35,-8.723812165801222
CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)s1,C09491857_decoy,CP3A4,Decoy,0,-9.24971,-8.48,-3.75,-7.802224912955933
C=CCNc1nnc(SCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)s1,C03427682_decoy,CP3A4,Decoy,0,-11.8264,-9.26,-3.09,-9.044447889057745
CCOc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc4ccccc34)[nH]2)cc1,C09695133_decoy,CP3A4,Decoy,0,-9.74504,-8.91,-3.15,-9.533227459407232
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)sc(C)c1CC,C10784734_decoy,CP3A4,Decoy,0,-9.61279,-8.09,-3.66,-7.487549643040691
C[C@@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cn1,C11440714_decoy,CP3A4,Decoy,0,-9.76578,-8.88,-3.26,-8.602648126264315
NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)sc2c1CCC2,C12706448_decoy,CP3A4,Decoy,0,-10.4452,-10.66,-2.74,-9.14400747701373
O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccccc1C(=O)Nc1ccc(F)cc1,C13128859_decoy,CP3A4,Decoy,0,-10.9212,-9.73,-3.49,-10.04110069768639
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@H](C=C(C)C)C3(C)C)cc2)cc1,C10741728_decoy,CP3A4,Decoy,0,-10.0531,-9.51,-1.9,-8.626635871211581
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@@H](C=C(C)C)C3(C)C)cc2)cc1,C10741730_decoy,CP3A4,Decoy,0,-10.7386,-9.61,-4.43,-9.168360385669292
O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)OCc1ccccc1,C20522767_decoy,CP3A4,Decoy,0,-10.3155,-9.3,-2.65,-8.11748273512836
CCOc1ccc(/C=N/Nc2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc1,C20527970_decoy,CP3A4,Decoy,0,-8.96574,-8.54,-1.68,-6.555111203329743
CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(C(F)(F)F)n2N)sc2c1CC[C@H](C)C2,C20817801_decoy,CP3A4,Decoy,0,-9.41486,-8.54,-4.17,-9.186108134831878
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C(=C/c2ccccc2)NC(C)=O)ccc1C,C20900737_decoy,CP3A4,Decoy,0,-10.1292,-9.43,-2.14,-9.491947404159054
O=C(CCSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)N(c1ccccc1)c1ccccc1,C21078199_decoy,CP3A4,Decoy,0,-10.0027,-9.63,-3.06,-8.940619934525687
C/C(=N\Nc1nc(SCCC(=O)Nc2ccccn2)n[nH]1)c1ccc(Br)cc1,C21081903_decoy,CP3A4,Decoy,0,-9.82934,-8.93,-2.95,-7.437825871230921
CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O,C22991477_decoy,CP3A4,Decoy,0,-9.11468,-10.0,-2.54,-9.266306770101028
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c1,C23710089_decoy,CP3A4,Decoy,0,-10.4606,-11.23,-4.01,-12.015101335285545
CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1,C24846891_decoy,CP3A4,Decoy,0,-9.43252,-9.36,-3.16,-8.000465299942853
CCOC(=O)C1=C(CSc2nc(C(C)(C)C)n[nH]2)NC(=O)N[C@H]1c1ccc(Cl)cc1,C12260458_decoy,CP3A4,Decoy,0,-10.3525,-8.16,-4.01,-8.052800250284404
CCCCNC(=O)N1CCN(C(=O)[C@H](NC(=O)Nc2c(C)cccc2C)[C@@H](C)CC)C[C@H]1C,C35004555_decoy,CP3A4,Decoy,0,-9.61648,-9.86,-2.53,-8.684384280823389
CCOc1ccc(Oc2c(/C=N/NC(=O)c3ccc(N)cc3)c(C)nn2-c2ccccc2)cc1,C36288070_decoy,CP3A4,Decoy,0,-9.05524,-9.88,-3.15,-8.822491447180658
CCCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1cccc(O)c1O,C36500885_decoy,CP3A4,Decoy,0,-8.21693,-9.28,-2.32,-8.47571963221331
CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O,C14653284_decoy,CP3A4,Decoy,0,-9.05225,-8.54,-1.57,-7.908906372693673
CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O,C14667130_decoy,CP3A4,Decoy,0,-9.20662,-7.63,-3.22,-7.992938877215534
CCOC(=O)[C@H]1C=C(c2ccc(-c3cc(N)n[nH]3)cc2)O[C@H]1N(C(=O)C1CCC(C)CC1)C(C)C,C39126637_decoy,CP3A4,Decoy,0,-10.3977,-9.45,-1.99,-8.074734152141247
COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1cc(Br)ccc1O,C23463349_decoy,CP3A4,Decoy,0,-8.47021,-9.12,-2.15,-6.672630303907454
CCn1c(S[C@@H](C)C(=O)Nc2ccccc2O)nnc1[C@H](NC(=O)c1ccccc1)C(C)C,C39742794_decoy,CP3A4,Decoy,0,-6.92936,-10.03,-2.73,-7.609915492748606
C=CCn1c(N/N=C/c2ccc(OCC(N)=O)cc2)nc2c(c1=O)[C@@](C)(CCC)Cc1ccccc1-2,C40036350_decoy,CP3A4,Decoy,0,-9.72998,-8.44,-3.33,-7.382241149102558
C=CCOc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OCC,C39913979_decoy,CP3A4,Decoy,0,-9.87988,-8.25,-2.38,-8.163662379611834
CCOc1cc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC)ccc1O,C38705036_decoy,CP3A4,Decoy,0,-8.58318,-8.45,-3.04,-7.217569803842283
CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1OCC,C38705767_decoy,CP3A4,Decoy,0,-8.27764,-8.24,-3.55,-7.08515295331608
C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OCC,C38705824_decoy,CP3A4,Decoy,0,-10.1195,-9.07,-2.47,-8.850147864073602
CCCOc1c(Br)cc(/C=N\NC(=O)CSc2nnc(N)s2)cc1OC,C40947147_decoy,CP3A4,Decoy,0,-8.91575,-6.73,-2.7,-7.921323582382709
CCOc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCC,C41004925_decoy,CP3A4,Decoy,0,-10.3798,-7.56,-4.02,-8.831919505084514
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1,C28837114_decoy,CP3A4,Decoy,0,-9.18891,-9.86,-3.43,-7.71653611222255
Cc1ccc(C(C)C)c(OCc2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2N)c1,C17150339_decoy,CP3A4,Decoy,0,-11.7425,-8.93,-3.76,-10.13474042695035
CC(C)NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1,C58881434_decoy,CP3A4,Decoy,0,-9.4879,-8.02,-4.66,-7.608381782768994
Cc1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)o1,C58990639_decoy,CP3A4,Decoy,0,-8.72946,-7.79,-3.35,-8.198521950325318
CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3cccc4ccccc34)n[nH]2)cc1,C59005500_decoy,CP3A4,Decoy,0,-10.6134,-8.15,-3.09,-8.804717016002554
CCCSc1nc2ccc(NC(=O)CSc3n[nH]c(NN=C4CCCC4)n3)cc2s1,C59040566_decoy,CP3A4,Decoy,0,-12.3407,-9.09,-2.91,-8.27329963487942
CCOC(=O)c1c(-n2c(C)cc(/C=N/NC(=O)Cc3csc(N)n3)c2C)sc2c1CCCC2,C59645128_decoy,CP3A4,Decoy,0,-11.1085,-9.23,-2.77,-8.058698306596483
CCOC(=O)c1c(NC(=O)CCSc2nnc(-c3ccc(F)cc3)n2N)sc2c1CCC2,C59804343_decoy,CP3A4,Decoy,0,-9.81313,-8.29,-3.68,-7.08234839692572
C[C@@H](NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)cc1)c1ccccc1,C59960091_decoy,CP3A4,Decoy,0,-9.72105,-10.38,-5.17,-8.60957589007747
CCOc1ccc([C@@H]2NO[C@H](c3ccc4c(=O)n(CCCc5ccccc5)c(=O)[nH]c4c3)N2)cc1,C64870877_decoy,CP3A4,Decoy,0,-10.2014,-5.63,-3.35,-5.02289675767534
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)COc1ccc(Br)cc1,C00626341_decoy,CP3A4,Decoy,0,-9.61863,-7.82,-2.3,-7.658624505557364
COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)cc(OC)c1,C04259982_decoy,CP3A4,Decoy,0,-9.50108,-9.26,-2.82,-7.855338021453765
Cc1csc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)n1,C08822202_decoy,CP3A4,Decoy,0,-10.4168,-8.5,-2.43,-8.145019929302691
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3C(=O)NC4=O)CC2)cc1,C08933968_decoy,CP3A4,Decoy,0,-8.68419,-8.74,-3.75,-7.067986658639087
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1I,C09032372_decoy,CP3A4,Decoy,0,-7.1335,-8.69,-1.6,-6.659160192554117
Cc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1N(C)C,C09151838_decoy,CP3A4,Decoy,0,-8.56805,-9.17,-2.31,-7.438310669299768
Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,C09184249_decoy,CP3A4,Decoy,0,-9.36228,-11.59,-2.99,-8.56232017002265
Cc1cc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c(C)c1,C09265855_decoy,CP3A4,Decoy,0,-9.41032,-10.77,-1.0,-7.607254580803714
CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(=O)OC)CCCC2,C09347135_decoy,CP3A4,Decoy,0,-10.0383,-9.11,-2.61,-8.791276267719567
CC(=O)Nc1ccc(C2=NN=C(Nc3cc(S(=O)(=O)N(C)C)ccc3C)SC2)cc1,C09548966_decoy,CP3A4,Decoy,0,-10.1044,-9.11,-1.64,-7.026929039678369
C#CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(S(N)(=O)=O)ccc21,C09565904_decoy,CP3A4,Decoy,0,-10.7185,-9.33,-1.35,-8.435556803862342
C[C@@H]1CCc2sc(C(=O)NNC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2C1,C09884901_decoy,CP3A4,Decoy,0,-10.537,-10.68,-2.01,-9.063200699148291
Cc1ccccc1-n1nc2c(c1NC(=O)C(=O)N[C@H]1C[C@H](C)CC(C)(C)C1)CS(=O)(=O)C2,C10034069_decoy,CP3A4,Decoy,0,-8.86089,-9.3,-2.28,-9.001348682776788
Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(Br)c1,C10055872_decoy,CP3A4,Decoy,0,-9.37548,-8.55,-1.32,-8.861008079451436
O=C(CSc1ccc2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1,C10603440_decoy,CP3A4,Decoy,0,-9.59561,-8.82,-2.46,-7.80994951846143
C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(S(C)(=O)=O)cc1,C10968479_decoy,CP3A4,Decoy,0,-9.28886,-10.5,-3.02,-8.713767986529573
Cn1cc(Br)cc1C(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,C12393464_decoy,CP3A4,Decoy,0,-9.72143,-7.49,-3.7,-8.011740341178129
O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NC[C@@H]1OCCc3ccccc31)C2)c1ccoc1,C12510804_decoy,CP3A4,Decoy,0,-9.7155,-9.59,-4.12,-8.650491555054636
CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)N1CCCC1,C12599227_decoy,CP3A4,Decoy,0,-8.92043,-8.74,-2.57,-8.015104765717513
Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,C13625173_decoy,CP3A4,Decoy,0,-10.494,-10.05,-4.8,-9.171609384951513
CCc1sc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1C,C15468404_decoy,CP3A4,Decoy,0,-10.3595,-9.16,-2.28,-8.336481699928203
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)/C=C/c1ccc(Br)o1,C16744745_decoy,CP3A4,Decoy,0,-7.68091,-9.19,-3.13,-8.149559595431905
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C,C17159912_decoy,CP3A4,Decoy,0,-10.0798,-8.61,-2.37,-8.48031108573001
CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4C)C3)s2)c1,C20584236_decoy,CP3A4,Decoy,0,-9.97684,5.41,-3.19,-1.6206820296848048
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NNC(=O)c3cccs3)ccc2Cl)C[C@H](C)O1,C13149718_decoy,CP3A4,Decoy,0,-9.81718,-8.47,-3.23,-7.192100448005491
CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,C15451792_decoy,CP3A4,Decoy,0,-9.53898,-8.56,-2.73,-10.58678349450973
O=C(CN1C(=O)N[C@@]2(CCSC2)C1=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1,C31646930_decoy,CP3A4,Decoy,0,-8.50354,-9.47,-2.79,-8.784961817373437
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)Nc3ccccc3F)CC1)O[C@@H](C)C(=O)N2,C32958900_decoy,CP3A4,Decoy,0,-9.29422,-11.14,-3.86,-8.614744938656642
Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)c4ccc(Cl)cc4)noc3C)cs2)cs1,C03119956_decoy,CP3A4,Decoy,0,-10.396,-8.26,-3.91,-9.091460230597749
CCn1c(SCC2=NC(=O)C3=C(C)[C@@H](C)SC3=N2)nc2cc(S(N)(=O)=O)ccc21,C38560187_decoy,CP3A4,Decoy,0,-10.0769,-8.29,-2.67,-6.684045841426438
Cc1ccc(N2C[C@H](C(=O)Nc3nn(C)c4c3[C@@H](c3ccccc3)CC(=O)N4)CC2=O)cc1C,C38905633_decoy,CP3A4,Decoy,0,-10.0708,-13.49,-2.61,-9.96551702523325
Cn1nc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c2c1NC(=O)C[C@H]2c1cccs1,C38907067_decoy,CP3A4,Decoy,0,-10.255,-9.86,-1.77,-8.220088386999183
Cc1ccc(N2C[C@@H](C(=O)Nc3nn(C)c4c3[C@H](c3cccs3)CC(=O)N4)CC2=O)cc1C,C38907083_decoy,CP3A4,Decoy,0,-9.96884,-11.02,-2.56,-9.183872342763935
CO[P@@]1(=O)NN2CCc3cc(S(=O)(=O)C(C)C)c(-c4ccccc4O)cc3[C@H]2CO1,C39464840_decoy,CP3A4,Decoy,0,-8.84654,-8.58,-2.42,-7.182952470984003
CC1=N[C@@H]2c3ccccc3NN2[C@@H](C)[C@H]1CCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,C39469072_decoy,CP3A4,Decoy,0,-10.4938,-9.19,-3.26,-8.768985728341656
O=S(=O)(Oc1ccccc1)c1cc(O)ccc1N1CCN[C@@H](S(=O)(=O)c2ccccc2)C1,C39530498_decoy,CP3A4,Decoy,0,-9.34718,-8.98,-2.5,-8.029363173838155
CC(C)NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)c1cc(S(=O)(=O)NC(C)C)ccc1-2,C39931380_decoy,CP3A4,Decoy,0,-9.5383,-7.57,-2.53,-9.148071637180722
C[C@@H]1Oc2ccc(NC(=O)c3ccc(Br)c(S(=O)(=O)N(C)C)c3)cc2NC1=O,C39995722_decoy,CP3A4,Decoy,0,-7.47818,-8.84,-3.19,-6.2116155895181855
Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2,C40823054_decoy,CP3A4,Decoy,0,-9.24442,-9.83,-1.42,-8.797647079496944
CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]21C,C43735492_decoy,CP3A4,Decoy,0,-9.82815,-9.94,-2.96,-8.023137866206685
C[C@H](C(=O)NCc1cccc(NS(C)(=O)=O)c1)N1C(=O)c2ccc(Br)cc2C1=O,C46759759_decoy,CP3A4,Decoy,0,-8.39785,-8.9,-1.8,-7.351308417521053
[H]/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O,C15087852_decoy,CP3A4,Decoy,0,-9.77364,-9.44,-3.39,-8.002486039113828
[H]/N=c1/c(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)c(=O)nc2s/c(=C\CC)[nH]n1-2,C01813390_decoy,CP3A4,Decoy,0,-9.17688,-11.11,-3.76,-7.889660776150315
CC(=O)Nc1ccc(Br)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C,C60352867_decoy,CP3A4,Decoy,0,-8.72193,-9.23,-1.77,-7.532467084931032
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C#N)c(Cl)c3)c2c1,C60392436_decoy,CP3A4,Decoy,0,-8.42753,-9.73,-3.54,-7.826897639332101
Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](CC4=c5ccccc5=[NH+]C4)C(=O)[O-])c(C)c3cc2c1C,C63326829_decoy,CP3A4,Decoy,0,-8.56154,-10.41,-1.47,-8.507834145936686
COc1cccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)NC3=NC(=O)NC(=O)[C@H]32)c1OC,C63637731_decoy,CP3A4,Decoy,0,-9.26373,-8.81,-1.53,-7.97082897677818
[H]/N=C1\C2=C(C)N=NC2=N[C@H](SCC(=O)NC[C@@H]2CCCO2)N1c1cccc(Cl)c1C,C63731669_decoy,CP3A4,Decoy,0,-9.58347,-8.7,-2.32,-8.37407229144957
COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCC1)S2,C65021494_decoy,CP3A4,Decoy,0,-9.53262,-9.84,-4.31,-8.268271330660111
Cc1ccc(CNC(=O)c2ccc3nn(CC(=O)N[C@@H]4CCc5ccccc54)c(=O)n3c2)cc1,C65100390_decoy,CP3A4,Decoy,0,-9.79332,-10.72,-2.38,-12.198311549396465
O=C(CSc1ccccc1O)Nc1ccccc1NC(=O)CSc1ccccc1O,C01083718_decoy,CP3A4,Decoy,0,-8.99268,-9.33,-3.8,-8.582472069843826
NC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2,C00721282_decoy,CP3A4,Decoy,0,-7.04065,-8.1,-2.8,-6.564546413973271
Nc1nc(F)c(Cl)c(Oc2ccccc2Oc2c(F)c(N)nc(F)c2Cl)c1F,C02202266_decoy,CP3A4,Decoy,0,-8.57541,-8.6,-1.97,-7.733827357867045
O=C(N/N=C/c1ccc(O)cc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl,C08386088_decoy,CP3A4,Decoy,0,-10.2582,-10.08,-2.02,-9.432655292032797
Nc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccccc1,C08910672_decoy,CP3A4,Decoy,0,-9.09095,-9.02,-2.44,-7.807146482974628
CCc1c(C)sc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c1C(N)=O,C10150062_decoy,CP3A4,Decoy,0,-11.0601,-7.75,-4.96,-9.139020091716214
NC(=O)c1c(NC(=S)NC(=O)COc2cccc3ccccc23)sc2c1CCCC2,C12499398_decoy,CP3A4,Decoy,0,-10.5214,-8.92,-2.78,-9.287688606446306
O=C(NNC(=S)NC(=O)c1ccccc1I)Nc1ccccc1,C12501514_decoy,CP3A4,Decoy,0,-8.61204,-9.73,-4.62,-7.446528643591489
O=C(NNC(=S)NC(=O)C1CCCCC1)c1ccc(NC(=O)C2CCCCC2)cc1,C12571949_decoy,CP3A4,Decoy,0,-9.4988,-10.56,-3.2,-8.799957844749278
O=C(NC(=S)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1cccs1)c1cccs1,C03253957_decoy,CP3A4,Decoy,0,-11.2241,-8.56,-2.22,-9.161694604706128
Cc1ccccc1C(=O)N[C@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,C00808675_decoy,CP3A4,Decoy,0,-8.99922,-8.56,-2.63,-7.296575723726272
CCOc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1,C13620855_decoy,CP3A4,Decoy,0,-10.9973,-7.88,-3.12,-7.943259477254443
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2,C13639538_decoy,CP3A4,Decoy,0,-11.016,-9.69,-2.38,-10.644645337569465
O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2,C13639572_decoy,CP3A4,Decoy,0,-10.9319,-10.75,-1.75,-8.918949126536114
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2,C13639982_decoy,CP3A4,Decoy,0,-9.51632,-10.81,-3.72,-8.204483111077755
CC(C)C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1,C13983792_decoy,CP3A4,Decoy,0,-10.6817,-8.94,-4.16,-8.765676982599445
NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1,C14271089_decoy,CP3A4,Decoy,0,-10.8432,-8.81,-2.13,-7.729824578498288
CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(N)=O,C14668349_decoy,CP3A4,Decoy,0,-9.89925,-8.25,-3.73,-8.788872916249213
COc1cc([C@H]2Oc3c(OC)cc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2CO)ccc1O,C15262349_decoy,CP3A4,Decoy,0,-10.7896,-9.26,-2.26,-7.862287404877589
Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)s2)c1C,C15817050_decoy,CP3A4,Decoy,0,-9.80475,-9.67,-4.79,-7.292122158538129
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Cl,C17101821_decoy,CP3A4,Decoy,0,-9.05066,-9.41,-2.86,-7.883032628692204
CC(C)Cn1c(SCc2nc(N)nc(N)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3,C17721101_decoy,CP3A4,Decoy,0,-9.86671,-9.38,-2.02,-9.584620229109234
O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1,C21209337_decoy,CP3A4,Decoy,0,-8.8516,-8.46,-3.64,-8.985860093866377
COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2,C22708083_decoy,CP3A4,Decoy,0,-11.4463,-8.79,-2.33,-8.547098003182093
N#CC1=C(SCC(N)=O)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1,C23224680_decoy,CP3A4,Decoy,0,-10.9176,-8.76,-3.79,-9.066329095928763
COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCCC2,C32125164_decoy,CP3A4,Decoy,0,-10.3904,-8.69,-1.35,-8.321735205926826
CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,C03142355_decoy,CP3A4,Decoy,0,-9.62097,-8.58,-3.95,-8.199160767463207
Cc1sc(NC(=O)CN(C(=O)Nc2ccccc2F)C2CCCC2)c(C(N)=O)c1C,C35292422_decoy,CP3A4,Decoy,0,-8.96002,-9.49,-3.5,-8.134196041249226
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=S)N[C@]1(O)C(F)(F)F,C35570621_decoy,CP3A4,Decoy,0,-8.81485,-9.24,-0.89,-7.611728907260375
C[C@@H]1[C@H]2C[C@@H](C[C@H]1C(=O)N(C)[C@H](C(=O)NC(C)(C)C)c1c(O)cc(O)cc1O)C2(C)C,C36525559_decoy,CP3A4,Decoy,0,-9.09776,-8.8,-4.31,-8.64463596803116
Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1,C02889315_decoy,CP3A4,Decoy,0,-10.027,-8.51,-3.77,-8.119081265351562
Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1,C08691193_decoy,CP3A4,Decoy,0,-8.33621,-9.58,-2.81,-8.681303966328336
NC(=O)c1c(/N=C/c2ccc(/C=N/c3sc4c(c3C(N)=O)CCCC4)cc2)sc2c1CCCC2,C20457377_decoy,CP3A4,Decoy,0,-11.2988,4.28,-3.12,-2.344672382469476
Cc1ccc(C2=C[C@@H]([C@H]3NN[C@H](SCc4c(Cl)cccc4Cl)N3N)N=N2)cc1,C38994593_decoy,CP3A4,Decoy,0,-10.5244,-9.26,-1.17,-7.280351996168738
NN1[C@@H]([C@@H]2C=C(c3ccc(F)cc3)N=N2)NN[C@H]1SCc1c(Cl)cccc1Cl,C38999759_decoy,CP3A4,Decoy,0,-9.81675,-9.07,-1.82,-7.876462400439373
NN1[C@@H](SCc2ccc(Br)cc2)NN[C@H]1[C@@H]1C=C(c2ccc(Cl)cc2)N=N1,C39016188_decoy,CP3A4,Decoy,0,-10.4498,-8.32,-2.12,-7.1668175813538095
Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)N[C@H]4NN[C@H](C(C)(C)C)S4)CC3=O)c2c1,C39147095_decoy,CP3A4,Decoy,0,-8.83831,-9.55,-1.88,-7.663032225500154
CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,C36650222_decoy,CP3A4,Decoy,0,-7.1107,-10.86,-4.14,-7.834659870886101
Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)oc2c1/C(=N/NC(N)=S)CC(C)(C)C2,C39856123_decoy,CP3A4,Decoy,0,-10.8343,-8.49,-1.9,-7.774032896130633
Cc1c(C(=O)Nc2ccccc2Br)oc2c1/C(=N/NC(N)=S)CC(C)(C)C2,C39856177_decoy,CP3A4,Decoy,0,-9.44137,-9.41,-2.09,-8.011488717105543
Cc1cccc2sc(Nc3ncnc(Nc4ccc(Br)cn4)c3N)nc12,C40779767_decoy,CP3A4,Decoy,0,-10.1493,-8.31,-3.97,-6.772961197563058
Cc1ccc(Sc2ncnc(NNC(=O)c3ccc(Br)cc3)c2N)cc1,C40783376_decoy,CP3A4,Decoy,0,-9.54726,-8.43,-3.57,-7.425326951902147
CC(=O)Nc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(CC(C)C)cc4)c32)cc1,C00985837_decoy,CP3A4,Decoy,0,-9.28038,-9.54,-3.88,-9.015506424214616
O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2ccc(S)cc2)C1)Nc1ccc(S)cc1,C19075398_decoy,CP3A4,Decoy,0,-12.2657,-8.54,-3.12,-10.56296670633311
Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C(N)=O)CCC4)o2)cc1Cl,C57316637_decoy,CP3A4,Decoy,0,-12.3137,-9.22,-2.25,-9.700181374214198
COc1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)ccc1O,C57531367_decoy,CP3A4,Decoy,0,-9.27224,-8.78,-1.23,-7.181563448986828
NS(=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(Br)s2)cc1,C22882409_decoy,CP3A4,Decoy,0,-11.1219,-7.83,-2.1,-8.165360306587306
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2,C60318887_decoy,CP3A4,Decoy,0,-10.9795,-10.07,-4.17,-11.580745417647336
[H]/N=C1\C(C(=O)Nc2ccc(Cl)cc2)=C(Nc2ccccc2)S[C@H]1C(=O)NCCc1ccccc1,C18229925_decoy,CP3A4,Decoy,0,-8.18439,13.47,-4.75,2.4011925094782813
CC1=C([C@@H](c2cccc(O)c2)c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)[C@@H](O)N(c2ccc(C)cc2)N1,C39322035_decoy,CP3A4,Decoy,0,-9.57207,-9.19,-2.97,-8.544894119627381
C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O,C03840682_decoy,CP3A4,Decoy,0,-11.0378,-9.86,-2.97,-9.909875933726692
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(N)=O)C1,C08880979_decoy,CP3A4,Decoy,0,-11.4943,-9.23,-1.87,-9.042414272465066
CCc1ccc2c(c1)[C@@]1(C(=O)N2)[NH+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12,C09014262_decoy,CP3A4,Decoy,0,-9.87288,-11.76,-3.66,-9.53970806811174
CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[NH+]2[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@]12C(=O)Nc1ccccc12,C09242880_decoy,CP3A4,Decoy,0,-10.2773,-10.58,-1.74,-9.019199636716651
CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[NH+]2[C@@]2(C(=O)Nc3c(C)cc(C)cc32)[C@]12C(=O)Nc1ccccc12,C09266129_decoy,CP3A4,Decoy,0,-10.2407,-10.26,-1.64,-8.926720366943776
Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)[NH2+][C@H](C)C4)cn3)ncc12,C13641646_decoy,CP3A4,Decoy,0,-10.169,-10.27,-1.49,-8.202111584725216
CC1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1,C15946694_decoy,CP3A4,Decoy,0,-9.7961,-10.35,-1.76,-9.350571038869338
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH+]c4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc(OC)c1OC,C22844971_decoy,CP3A4,Decoy,0,-9.75363,-9.83,-2.05,-10.112848708316012
COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CC[NH2+]CC5)c4)sc23)c(Cl)cc1Cl,C28525509_decoy,CP3A4,Decoy,0,-11.3754,10.68,-1.92,-0.3088190756577643
Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2[nH+]c(N3CCN(c4cccc[nH+]4)CC3)cc(C(=O)[O-])c2c1,C32985260_decoy,CP3A4,Decoy,0,-10.6228,-10.94,-2.9,-9.170096640564166
CC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N(CCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@]2(C)O,C38194301_decoy,CP3A4,Decoy,0,-10.9477,-11.18,-3.72,-9.756051669535127
CCOC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CC(C)(C)[NH2+]C2(C)C,C38806400_decoy,CP3A4,Decoy,0,-9.28071,-1.11,-3.31,-4.235987008273179
CSC1=C[C@@H]2C[C@@H]3CO[P@](=O)(c4ccccc4O)N[NH+]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1,C39467292_decoy,CP3A4,Decoy,0,-10.1468,-9.6,-4.01,-9.057691030479583
CSC1=C[C@@H]2C[C@H]3CO[P@](=O)(c4ccccc4O)N[NH+]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1,C39467296_decoy,CP3A4,Decoy,0,-8.81093,-11.0,-4.52,-8.128712065879265
CC1=C(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccccc34)C3(CC[NH2+]CC3)C2)[C@H](c2ccccc2)NO1,C39597928_decoy,CP3A4,Decoy,0,-10.3878,-10.88,-3.71,-10.030619854620678
CC1=C(C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C3(CC[NH2+]CC3)C2)[C@H](c2ccccc2)NO1,C39597932_decoy,CP3A4,Decoy,0,-10.2314,-12.14,-4.09,-10.003758482215872
CCn1nc(C)c(Br)c1C(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc(C)cc2)C2(CC[NH2+]CC2)C1,C39639379_decoy,CP3A4,Decoy,0,-10.398,-9.88,-2.25,-8.308712488429002
Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CN(C(=O)c4cccc(Cl)c4Cl)CC34CC[NH2+]CC4)c2c1,C39655979_decoy,CP3A4,Decoy,0,-11.8121,-10.5,-3.61,-10.018954528370106
C[C@@H](NC(=O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2)c1ccc(Br)cc1,C39657102_decoy,CP3A4,Decoy,0,-10.5565,-11.17,-1.81,-8.830679696929105
Cc1cc(=O)oc2c(OCC(=O)N3C[C@@H](C(=O)N[C@H](C#N)c4ccccc4)C4(CC[NH2+]CC4)C3)cccc12,C39662553_decoy,CP3A4,Decoy,0,-9.88255,-11.76,-2.66,-9.698473288827442
O=C(NC[C@H]1OCCc2ccccc21)[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2F)CC12CC[NH2+]CC2,C39668962_decoy,CP3A4,Decoy,0,-9.39994,-10.65,-2.61,-9.810015849128938
Cc1cc(C(=O)N2C[C@@H](C(=O)NC[C@@H]3OCCc4ccccc43)C3(CC[NH2+]CC3)C2)ccc1Br,C39669043_decoy,CP3A4,Decoy,0,-10.4911,-10.83,-2.28,-9.739194196548915
O=C(NC[C@H]1OCCc2ccccc21)[C@@H]1CN(C(=O)c2cccnc2Oc2ccccc2)CC12CC[NH2+]CC2,C39669129_decoy,CP3A4,Decoy,0,-9.59396,-11.18,-2.15,-9.099494701491466
CCOc1ccc(C(=O)N2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)C3(CC[NH2+]CC3)C2)cc1,C39672821_decoy,CP3A4,Decoy,0,-10.5039,-11.19,-2.31,-9.531757295798336
Cc1cc(C(=O)N2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1,C39672924_decoy,CP3A4,Decoy,0,-10.6266,-9.61,-2.08,-9.357786213795215
O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2,C39673276_decoy,CP3A4,Decoy,0,-9.41899,-10.76,-3.56,-9.286256363723048
Cc1[nH]c2ccccc2c1CCNC(=O)[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC12CC[NH2+]CC2,C39673955_decoy,CP3A4,Decoy,0,-10.0914,-12.54,-3.6,-9.91779908910463
CC1=C([C@@H](C)NC(=O)[C@H]2CN(C(=O)COc3cccc4c(C)cc(=O)oc34)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674498_decoy,CP3A4,Decoy,0,-10.1687,-11.26,-3.29,-9.46991388881098
O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2,C39676393_decoy,CP3A4,Decoy,0,-11.2447,-10.1,-3.14,-9.942471202576687
Cc1cccc2c(CCNC(=O)[C@@H]3CN(C(=O)c4cccc(Cl)c4Cl)CC34CC[NH2+]CC4)c[nH]c12,C39684141_decoy,CP3A4,Decoy,0,-10.992,-9.62,-1.09,-8.77289256369651
O=C(NC1CCN(c2ncccc2Cl)CC1)[C@H]1CN(C(=O)c2ccc3ccccc3n2)CC12CC[NH2+]CC2,C39687854_decoy,CP3A4,Decoy,0,-11.4814,4.79,-3.14,-2.612571516172914
O=C(NCc1ccc(-n2cccc2)cc1)[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC12CC[NH2+]CC2,C39689956_decoy,CP3A4,Decoy,0,-10.121,-11.07,-3.03,-10.6113914558563
O=C(NCc1cccc(-n2cccc2)c1)[C@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2,C39694227_decoy,CP3A4,Decoy,0,-10.8969,-11.61,-2.23,-10.42746358954014
Cc1cc(C)cc(CNC(=O)[C@H]2CN(C(=O)COc3cccc4c(C)cc(=O)oc34)CC23CC[NH2+]CC3)c1,C39694879_decoy,CP3A4,Decoy,0,-10.6542,-10.55,-3.98,-10.518895073866958
CC[NH+](CC)CCNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCC(C)CC1,C40364188_decoy,CP3A4,Decoy,0,-10.1459,-9.59,-2.84,-9.70996418925426
Cc1cc(C)cc(Oc2c(C[NH+]3CCC(OC(N)=O)CC3)c(C)[nH]c(=O)c2I)c1,C45253047_decoy,CP3A4,Decoy,0,-8.84901,-9.19,-2.46,-8.725935475708809
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)N(S(C)(=O)=O)CCC4)[NH+](C)C)ccc21,C49508599_decoy,CP3A4,Decoy,0,-10.5203,-10.74,-2.14,-9.21348065846068
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc4c5c(c3)CCC(=O)N5CCC4)[NH+]3CCCC3)ccc21,C49508650_decoy,CP3A4,Decoy,0,-10.5063,-11.45,-3.59,-8.700621965560405
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc4c5c(c3)CCC(=O)N5CCC4)[NH+]3CCCCC3)ccc21,C49508788_decoy,CP3A4,Decoy,0,-11.7347,-11.0,-3.38,-12.698504231207458
Cc1ccc2nc([C@H](C)NC(=O)[C@H]3CN(C(=O)c4ccc(Cl)cc4Cl)CC34CC[NH2+]CC4)[nH]c2c1,C44736963_decoy,CP3A4,Decoy,0,-8.68025,-9.93,-2.73,-8.059832663801009
Cc1ccc([C@H]2[NH+]=N/C(=N/c3ccccc3)c3ccccc32)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1,C38926281_decoy,CP3A4,Decoy,0,-9.72792,-11.24,-4.16,-10.2448813457989
COc1cccc(NC(=O)c2cc3cc(C(C)(C)C)cc(O)c3o/c2=[NH+]\c2ccc(S(N)(=O)=O)cc2)c1,C59170508_decoy,CP3A4,Decoy,0,-10.9733,2.32,-3.09,-3.66327632919282
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccccc2Cl)cc1,C59170574_decoy,CP3A4,Decoy,0,-10.3262,-9.75,-4.31,-9.415411636950695
COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C(C)C)C4)N2)cc(I)c1OC,C15947058_decoy,CP3A4,Decoy,0,-11.8576,-8.19,-3.84,-9.250219687330258
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1,C63375683_decoy,CP3A4,Decoy,0,-10.1241,-10.88,-2.78,-10.884584209134752
CSCC[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1,C63384220_decoy,CP3A4,Decoy,0,-10.7584,-10.8,-2.56,-9.987945261430456
COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)N/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O,C63426744_decoy,CP3A4,Decoy,0,-9.5199,13.31,-2.76,1.3496365219030764
Cc1ccc(NC(=O)CS[C@H]2N=N[C@@H]([C@H](CC3=c4ccccc4=[NH+]C3)NC(=O)OC(C)(C)C)O2)c(C)c1,C63426770_decoy,CP3A4,Decoy,0,-10.2011,-10.3,-2.38,-8.834174524736786
C[C@@H]1Oc2cc(OC(=O)[C@H](N)CC3=c4ccccc4=[NH+]C3)ccc2C(=O)[C@@H]1c1ccc2c(c1)OCCCO2,C64428111_decoy,CP3A4,Decoy,0,-10.8953,-11.87,-4.51,-9.128429264894276
Cc1ccc2c(c1)=C(CCNC(=O)c1ccc(NC(=O)[C@H]3N=N[C@H](COc4ccccc4)S3)cc1)C[NH+]=2,C64502711_decoy,CP3A4,Decoy,0,-10.5352,-10.41,-3.51,-7.758231151687046
Cc1ccc2[nH]c3c(cc(NCCC[NH+]4CCC5(CC4)OCCO5)c4c(=O)c5ccccc5c(=O)c43)oc2c1,C08744498_decoy,CP3A4,Decoy,0,-10.8909,-10.69,-5.51,-9.416166550787215
CCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1,C08800273_decoy,CP3A4,Decoy,0,-10.5468,-10.35,-1.29,-9.287539909207709
C=CCOc1ccc(C(=O)[C@@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1,C09233744_decoy,CP3A4,Decoy,0,-9.83613,-10.19,-2.61,-8.227082879232519
CCOC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C,C12070743_decoy,CP3A4,Decoy,0,-10.2698,-10.15,-2.51,-11.294340226859273
O=C(COc1ccccc1)Nc1ccc(N2CCC([NH2+]Cc3scnc3-c3ccccc3)CC2)cc1,C12243910_decoy,CP3A4,Decoy,0,-11.6873,3.44,-1.65,-3.3789740481511785
C[NH+](Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1,C12457033_decoy,CP3A4,Decoy,0,-9.72485,-10.65,-4.15,-8.527742726665593
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21,C12882786_decoy,CP3A4,Decoy,0,-9.65718,-12.04,-4.78,-9.62824333793929
CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)NCCC[NH+]3CCCC[C@H]3C)cs2)C(C)C)cc1,C16460087_decoy,CP3A4,Decoy,0,-9.52972,-10.18,-3.57,-9.42354446034623
CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C(=O)OC)cc3)[NH2+]2)c1O,C20764434_decoy,CP3A4,Decoy,0,-10.9567,3.05,-4.29,-3.293344184997584
Cc1ccc(NC(=O)c2sc3[nH]c(C[NH+](C)Cc4c(F)cccc4Cl)nc(=O)c3c2C)c(C)c1,C21324475_decoy,CP3A4,Decoy,0,-10.6587,-10.27,-2.93,-9.032850422326904
CN(C)C1=[NH+]CCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,C28107974_decoy,CP3A4,Decoy,0,-10.021,-10.19,-1.21,-10.981691763032387
COc1ccc2c(c1)CCc1c-2[nH+]c2sc(C(=O)OC(C)C)c(N)c2c1-c1ccc(OC)c(OC)c1,C35148135_decoy,CP3A4,Decoy,0,-10.5801,-9.51,-2.76,-10.218240521126583
C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1,C35486681_decoy,CP3A4,Decoy,0,-9.63697,-10.08,-3.5,-11.249850864814016
CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[NH+]2[C@@]2(C(=O)Nc3ccc(C)cc32)[C@]12C(=O)Nc1ccccc12,C35807161_decoy,CP3A4,Decoy,0,-9.66305,-11.36,-3.35,-8.844432875082836
Cc1ccccc1OC[C@H](O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,C36207607_decoy,CP3A4,Decoy,0,-9.67967,-5.18,-3.83,-4.905905154193102
C[C@@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1,C38793474_decoy,CP3A4,Decoy,0,-11.5527,-9.7,-2.79,-8.9613748815691
CN1C(=O)[C@H]2[C@@H]([NH+]=C(NCCc3c[nH]c4ccccc34)N2Cc2ccc(Br)cc2)N(C)C1=O,C39354627_decoy,CP3A4,Decoy,0,-8.96492,-11.32,-3.95,-8.437850660800356
N#C[C@@H]1C2=C(CCC2)S[C@@H]1NC(=O)CS[C@@H]1N=NC(N/N=C/c2cccc(Br)c2)=[NH+]1,C39403939_decoy,CP3A4,Decoy,0,-9.59652,-9.7,-2.55,-8.372114826106746
N#C[C@@H]1C2=C(CCC2)S[C@@H]1NC(=O)CS[C@H]1N=NC(N/N=C/c2cccc(Br)c2)=[NH+]1,C39403940_decoy,CP3A4,Decoy,0,-10.1133,-9.96,-1.61,-8.948938125826693
CSNC[C@@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1,C39531437_decoy,CP3A4,Decoy,0,-10.592,-9.09,-2.73,-9.79164633083239
Cc1nn(C)c2ncc(C(=O)N3C[C@@H](C(=O)NCCCc4ccccc4)C4(CC[NH2+]CC4)C3)c(Cl)c12,C39623783_decoy,CP3A4,Decoy,0,-10.7362,-10.85,-3.13,-10.502724359505452
CCn1nc(C)c(Br)c1C(=O)N1C[C@@H](C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)C2(CC[NH2+]CC2)C1,C39637432_decoy,CP3A4,Decoy,0,-10.8751,-9.84,-2.86,-8.848992122585141
COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)NC[C@@H]3COC(C)(C)O3)C3(CC[NH2+]CC3)C2)c1,C39659487_decoy,CP3A4,Decoy,0,-9.90924,-8.7,-2.39,-8.313290003652472
CC1(C)OC[C@@H](CNC(=O)[C@@H]2CN(C(=O)c3cccnc3Sc3ccccc3)CC23CC[NH2+]CC3)O1,C39659550_decoy,CP3A4,Decoy,0,-10.7905,-10.39,-3.68,-9.031752130774104
Cc1ccsc1C(=O)N1C[C@@H](C(=O)NC[C@H](c2ccccc2)N2CCOCC2)C2(CC[NH2+]CC2)C1,C39664482_decoy,CP3A4,Decoy,0,-10.9955,-8.57,-3.81,-9.115986401340797
Cc1cc(C(=O)N2C[C@@H](C(=O)NC[C@@H](C)Oc3ccccc3)C3(CC[NH2+]CC3)C2)ccc1Br,C39665198_decoy,CP3A4,Decoy,0,-9.76119,-9.85,-4.26,-8.544247746838844
COc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)c3c(F)ccc(Cl)c3F)CC23CC[NH2+]CC3)cc1,C39665883_decoy,CP3A4,Decoy,0,-11.2097,-9.32,-1.92,-10.012564410857502
Cc1ccc(O[C@H](C)CNC(=O)[C@@H]2CN(C(=O)c3cc(C)oc3C(F)(F)F)CC23CC[NH2+]CC3)cc1,C39666213_decoy,CP3A4,Decoy,0,-9.13013,-10.58,-2.65,-10.16683869260081
O=C(NC[C@H]1OCCc2ccccc21)[C@@H]1CN(C(=O)c2c(Cl)cccc2Cl)CC12CC[NH2+]CC2,C39668880_decoy,CP3A4,Decoy,0,-9.55625,16.04,-3.15,2.953048170108448
O=C(NC[C@H]1OCCc2ccccc21)[C@@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)CC12CC[NH2+]CC2,C39668944_decoy,CP3A4,Decoy,0,-10.616,-0.32,-3.3,-4.687988071648773
Cc1ccc(Cl)c(C(=O)N2C[C@H](C(=O)NC[C@H]3OCCc4ccccc43)C3(CC[NH2+]CC3)C2)c1F,C39669048_decoy,CP3A4,Decoy,0,-9.50823,-10.71,-2.46,-9.123564378163913
O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC12CC[NH2+]CC2,C39672784_decoy,CP3A4,Decoy,0,-10.1483,-11.88,-3.76,-10.592328177587849
COc1c(Cl)cc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@H]3C)C3(CC[NH2+]CC3)C2)cc1Cl,C39674507_decoy,CP3A4,Decoy,0,-10.7225,-8.5,-4.04,-8.808682130728043
COc1ccc(C(NC(=O)[C@@H]2CN(C(=O)c3cccc(C)c3)CC23CC[NH2+]CC3)c2ccc(OC)cc2)cc1,C39676547_decoy,CP3A4,Decoy,0,-10.686,-10.65,-5.02,-9.960438791664094
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C[C@H](C(=O)N[C@H](C)c2ccncc2)C2(CC[NH2+]CC2)C1,C39680933_decoy,CP3A4,Decoy,0,-8.93643,-10.32,-3.25,-9.270265843156402
Cc1cc(C(=O)N2C[C@@H](C(=O)NCCOc3cccc(F)c3)C3(CC[NH2+]CC3)C2)ccc1Br,C39685382_decoy,CP3A4,Decoy,0,-10.4986,-10.56,-3.46,-8.94195144091825
CC(C)C(=O)N1CCC(NC(=O)[C@@H]2CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)CC23CC[NH2+]CC3)CC1,C39685986_decoy,CP3A4,Decoy,0,-9.29565,-10.77,-2.92,-8.872569444525316
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2,C39686780_decoy,CP3A4,Decoy,0,-10.9121,-9.21,-2.56,-8.664258099846515
CCCCCC[n+]1c(N)c(C(=O)Nc2cccc(Br)c2)cc2c(=O)n3cccc(C)c3nc21,C39993617_decoy,CP3A4,Decoy,0,-10.2426,-9.44,-3.06,-9.225317760229188
COc1ccccc1C[NH2+]Cc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1,C40734481_decoy,CP3A4,Decoy,0,-9.90728,-9.61,-4.44,-8.155466621932781
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(N4CCCC4=O)c3)[NH+]3CCCCC3)ccc21,C49508678_decoy,CP3A4,Decoy,0,-10.8294,-10.15,-3.8,-8.979348997660333
CC(C)[NH+]1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)CC1,C49509182_decoy,CP3A4,Decoy,0,-10.8583,-9.64,-4.55,-9.04999659876876
CCOc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)/c(=[NH+]/NS(=O)(=O)c3ccc(C)cc3)oc12,C59170482_decoy,CP3A4,Decoy,0,-9.71303,-11.34,-3.1,-11.025674689600391
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl,C63234406_decoy,CP3A4,Decoy,0,-10.2823,-9.75,-1.71,-8.949219391334788
CC(C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,C63376158_decoy,CP3A4,Decoy,0,-10.0584,-11.71,-3.76,-10.66050570697635
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,C63383721_decoy,CP3A4,Decoy,0,-9.78465,-9.52,-4.25,-9.833207716439691
CC(C)C[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,C63383949_decoy,CP3A4,Decoy,0,-10.707,-11.1,-2.43,-10.00837707228875
CCN1C(=O)[C@@H](NC(=O)C(=O)NCCC2=c3cc(OC)ccc3=[NH+]C2)c2cc(Br)ccc21,C63385887_decoy,CP3A4,Decoy,0,-9.6241,-9.05,-1.52,-8.066346344744645
Cc1ccc2c(c1)=C(CCNC(=O)C1=C(Cl)[C@H]3N=C(c4cccs4)C=C(C(F)(F)F)N3N1)C[NH+]=2,C63546986_decoy,CP3A4,Decoy,0,-10.5208,-10.04,-2.28,-8.833707078819671
COc1ccc(-c2nc3sc(N4CC[NH+](C5CCCCC5)CC4)nn3c2NC2CCCC2)cc1O,C64746100_decoy,CP3A4,Decoy,0,-11.9475,-2.23,-1.86,-4.281012354393952
COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1Oc1c(F)c(F)c(F)c(F)c1F,C04156741_decoy,CP3A4,Decoy,0,-9.61073,-10.07,-1.82,-8.249617246806128
CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1,C03273377_decoy,CP3A4,Decoy,0,-10.8549,-11.1,-3.28,-9.345496149336276
COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12,C01899951_decoy,CP3A4,Decoy,0,-9.52065,-10.62,-3.35,-11.56405348920976
CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H](C)c4ccccc4)c(=O)c3c2)cc1,C06181520_decoy,CP3A4,Decoy,0,-9.86174,-10.73,-2.87,-8.862453375038747
NS(=O)(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1,C08935446_decoy,CP3A4,Decoy,0,-11.7271,-8.02,-2.0,-9.233844292506625
O=C(NCCc1ccc(O)cc1)C(=O)NC[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1cccs1,C08970564_decoy,CP3A4,Decoy,0,-11.6267,-9.23,-2.16,-9.855956995421996
CCOC(=O)c1c(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2,C02706798_decoy,CP3A4,Decoy,0,-11.0925,-7.62,-4.09,-8.699870966369021
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,C09390398_decoy,CP3A4,Decoy,0,-11.1058,-10.9,-3.11,-8.346635812184235
Nc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1,C09290980_decoy,CP3A4,Decoy,0,-10.0957,-11.72,-2.25,-9.572553560718942
CCn1c2ccccc2c2cc(SC[C@H](NC(C)=O)C(=O)NCCc3c[nH]c4ccccc34)ccc21,C10003982_decoy,CP3A4,Decoy,0,-11.1948,-10.26,-4.49,-9.786278383918916
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1,C11713812_decoy,CP3A4,Decoy,0,-11.3814,-8.89,-2.28,-9.089602088010256
O=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1I,C12501600_decoy,CP3A4,Decoy,0,-9.50067,-8.77,-2.54,-8.42079434842118
Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)c(Br)c1,C12574137_decoy,CP3A4,Decoy,0,-10.0718,-8.93,-2.06,-8.96694919866738
NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1,C09580199_decoy,CP3A4,Decoy,0,-11.6782,-9.85,-2.95,-10.67208560234726
O=C(COc1ccccc1Cl)NC(=S)NNC(=O)c1ccccc1I,C13976849_decoy,CP3A4,Decoy,0,-9.38587,-8.62,-2.32,-8.532413353845014
COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1I,C13978644_decoy,CP3A4,Decoy,0,-8.80634,-8.36,-3.65,-6.593001388063586
Cc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1,C13978652_decoy,CP3A4,Decoy,0,-9.79556,-10.18,-4.46,-7.604890755833972
CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1,C13978775_decoy,CP3A4,Decoy,0,-10.8983,-9.41,-3.65,-8.457764395652456
O=C(NC(=S)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1I,C14003372_decoy,CP3A4,Decoy,0,-9.84813,-9.15,-3.82,-8.924727326218061
CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2cccc(OC)c2O)N3)cc1,C14459727_decoy,CP3A4,Decoy,0,-10.6776,-10.57,-3.25,-9.45905287673793
Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1cc(Br)ccc1OCC(C)C,C14666935_decoy,CP3A4,Decoy,0,-10.1761,-9.37,-4.72,-8.757884826014953
CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br,C14770750_decoy,CP3A4,Decoy,0,-9.31104,-9.36,-3.82,-8.262452703702886
CCCOc1ccc(C(=O)NC(=S)NNC(=O)Cn2ccc3ccccc32)cc1Br,C14776630_decoy,CP3A4,Decoy,0,-11.1238,-9.76,-2.83,-9.455527209253136
CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1,C14837002_decoy,CP3A4,Decoy,0,-11.7374,-8.6,-3.93,-9.724782666704954
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)NCC(=O)Nc1ccc(Br)cc1C,C17958465_decoy,CP3A4,Decoy,0,-10.9694,-8.92,-2.45,-9.214739703580078
CCCCN(C(=O)CSc1ccc(Br)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,C18183578_decoy,CP3A4,Decoy,0,-9.85505,-7.56,-3.68,-8.51822590765717
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Br)cc(Br)c1O,C03050748_decoy,CP3A4,Decoy,0,-9.34505,-9.1,-2.66,-10.590891440471175
O=C(NCc1ccco1)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1,C20115131_decoy,CP3A4,Decoy,0,-9.0753,-10.53,-3.95,-7.578335266624466
CC(C)COc1ccc(Br)cc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1,C20120250_decoy,CP3A4,Decoy,0,-10.6859,-8.42,-4.18,-8.844120946977261
COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)sc2c1CCC2,C20418918_decoy,CP3A4,Decoy,0,-12.4796,-9.08,-3.14,-11.479616010280958
O=C(NCCC1=CCCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1Cl)N2,C20767729_decoy,CP3A4,Decoy,0,-10.7977,-10.89,-1.76,-9.61800081600943
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1,C21000824_decoy,CP3A4,Decoy,0,-9.95154,-8.79,-3.1,-7.736735187077235
O=C(CSc1n[nH]c(N/N=C/c2ccc(F)cc2)n1)Nc1nc2ccc(Br)cc2s1,C21077228_decoy,CP3A4,Decoy,0,-10.861,-8.92,-1.63,-8.05855726045994
O=C(Cc1ccccc1)NCC(=O)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,C22616720_decoy,CP3A4,Decoy,0,-10.4843,-9.72,-3.98,-10.66273639687787
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(SCC(N)=O)s3)c2C#N)C1,C24660103_decoy,CP3A4,Decoy,0,-12.0412,-9.43,-3.68,-9.263693813897111
COc1cc(C=C(C(=O)N[C@@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1O,C12586358_decoy,CP3A4,Decoy,0,-9.59707,-8.92,-3.64,-9.723982753319715
CCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCc2ccccc2C1,C33771815_decoy,CP3A4,Decoy,0,-10.5518,-9.48,-2.92,-9.483910936342475
COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl,C03142345_decoy,CP3A4,Decoy,0,-9.75333,-8.18,-2.03,-8.210172476056767
O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCCc1c[nH]c2ccccc12)c1ccccc1,C12549700_decoy,CP3A4,Decoy,0,-8.88139,-10.23,-5.12,-8.810203724283976
CC1=C(C(=O)NC(C)(C)C)[C@@H](c2ccc(Cl)cc2)N2C(/C=C(\[O-])NCC[NH+](C)C)=CSC2=N1,C35709916_decoy,CP3A4,Decoy,0,-9.5201,-7.78,-3.68,-7.9715872146453775
CCCCNC(=O)[C@@H](C(c1ccccc1)c1ccccc1)N(Cc1ccco1)C(=O)c1cccc(O)c1O,C36500730_decoy,CP3A4,Decoy,0,-9.32597,-9.4,-4.48,-10.029072838134054
CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1,C08687472_decoy,CP3A4,Decoy,0,-9.60588,-8.42,-2.34,-7.8913650136167375
CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)[C@H](C)Oc3ccccc3Cl)cc2)c1,C20119664_decoy,CP3A4,Decoy,0,-10.1951,-9.16,-4.39,-8.37997797932356
CSCC[C@@H](NC(=O)[C@@H]1CC=CO1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12,C38748477_decoy,CP3A4,Decoy,0,-10.0707,-9.27,-3.04,-8.968578927316008
CCCn1c(SCC(=O)Nc2sc(C)c(CC)c2C(N)=O)nnc1-c1csc(C(C)C)c1,C39968306_decoy,CP3A4,Decoy,0,-11.9782,-8.93,-3.14,-9.76912346343616
CC(C)(C)[C@H]1CCc2c(sc(NC[C@H](O)COc3ccccc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1,C40312462_decoy,CP3A4,Decoy,0,-11.3092,-10.42,-3.32,-10.06421525786483
C[C@H](C(=O)c1c[nH]c(C(=O)NNc2ncc(C(F)(F)F)cc2Cl)c1)c1ncc(C(F)(F)F)cc1Cl,C03105479_decoy,CP3A4,Decoy,0,-9.02672,-10.66,-3.38,-10.131546376458422
O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1,C16545494_decoy,CP3A4,Decoy,0,-12.4852,14.41,-3.95,0.8099964900987312
C=CCSc1ccccc1NC(=O)CSc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)n1,C59015806_decoy,CP3A4,Decoy,0,-12.403,-8.08,-3.76,-8.948077054321198
Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1,C59364297_decoy,CP3A4,Decoy,0,-9.58605,-8.89,-4.1,-7.827397782819895
CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O,C00796458_decoy,CP3A4,Decoy,0,-9.69375,-9.79,-3.63,-7.497714917906988
Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1ccc(I)cc1C)C(=O)N2,C01144159_decoy,CP3A4,Decoy,0,-10.2377,-8.57,-2.92,-7.517153422646063
Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3Cl)sc(C(=O)c3ccccc3)c2N)cc1,C08756814_decoy,CP3A4,Decoy,0,-10.1597,-10.46,-2.31,-9.116599386137588
Cc1ccc(C(=O)c2sc(Nc3cc(F)ccc3F)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1,C08756950_decoy,CP3A4,Decoy,0,-9.07215,-11.23,-2.53,-8.756391980617027
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1,C08901371_decoy,CP3A4,Decoy,0,-10.5338,-9.76,-3.2,-11.678527965310357
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1O,C00718070_decoy,CP3A4,Decoy,0,-9.9386,-10.22,-1.51,-8.541282180360472
Cc1ccc(NCC(=O)N/N=C/c2cc(I)cc(C)c2O)cc1,C09934815_decoy,CP3A4,Decoy,0,-9.14953,-9.05,-2.23,-9.867723916632684
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1ccccc1O,C09971502_decoy,CP3A4,Decoy,0,-9.33611,-9.24,-1.42,-6.544130100227975
COc1cc(Br)cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)c1O,C10058974_decoy,CP3A4,Decoy,0,-11.6063,-8.24,-4.25,-7.36497056981757
C=CCSC1=NC(C)(C)C[C@]2(C[C@@H](c3ccccc3Cl)c3ccc(O)c(O)c3O2)N1,C12705529_decoy,CP3A4,Decoy,0,-10.4126,-9.26,-3.27,-8.29858004576935
Cc1ccc(-n2c(N)c(C(=S)Nc3ccccc3)n(-c3ccccc3)c2=S)cc1,C03269725_decoy,CP3A4,Decoy,0,-9.98495,-9.8,-2.07,-9.95210489109584
Cc1cccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)c1C,C09824682_decoy,CP3A4,Decoy,0,-9.94181,-9.6,-3.37,-7.948063938974779
Oc1ccc([C@H]2Nc3c(OCCOc4ccccc4)cccc3[C@H]3C=CC[C@@H]32)c(O)c1,C13640302_decoy,CP3A4,Decoy,0,-10.3704,-9.39,-1.92,-8.045987680969635
Oc1ccc([C@@H]2Nc3ccc(OCCC4CCCCC4)cc3[C@H]3C=CC[C@H]32)c(O)c1,C13640339_decoy,CP3A4,Decoy,0,-9.98875,-1.02,-2.91,-4.459287321839908
CCC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cc(Br)ccc1O)N2,C14461299_decoy,CP3A4,Decoy,0,-9.47961,-8.71,-4.84,-6.981052431429648
CC(C)(C)NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cc(Cl)cc(Cl)c1O)N2,C14467989_decoy,CP3A4,Decoy,0,-9.67288,-9.11,-1.76,-7.375043261098863
O=C(N/N=C/c1cc(Cl)ccc1O)c1cc(Br)cc(Br)c1O,C02816644_decoy,CP3A4,Decoy,0,-10.2191,-7.66,-2.36,-7.109385654977351
Cc1sc(NC(=O)c2sc3cc(Br)ccc3c2Cl)c(C(N)=O)c1C,C19639225_decoy,CP3A4,Decoy,0,-9.06132,-7.64,-2.8,-8.055164899327183
C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C,C20466351_decoy,CP3A4,Decoy,0,-10.3861,-10.09,-1.21,-9.468945072716176
CC(C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc(Br)ccc1O)N2,C20696057_decoy,CP3A4,Decoy,0,-11.2373,-9.5,-2.7,-8.00357791620071
CCCCNC(=O)c1cccc2c1N[C@H](c1cc(Br)ccc1O)[C@@H]1CC=C[C@@H]21,C20696386_decoy,CP3A4,Decoy,0,-9.83519,-9.25,-1.92,-8.528276194696788
CC(C)CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc(Br)ccc1O)N2,C20696470_decoy,CP3A4,Decoy,0,-10.1497,-9.14,-4.44,-9.794380376176166
CC(C)C(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc(Cl)cc(Cl)c1O)N2,C20701915_decoy,CP3A4,Decoy,0,-10.1441,-10.18,-3.83,-10.039226046444464
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2O)cc1,C20881584_decoy,CP3A4,Decoy,0,-7.00933,-10.72,-2.16,-6.804134290273637
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1O)Nc1ccccc1N2,C20884588_decoy,CP3A4,Decoy,0,-8.07891,-8.66,-5.72,-6.477859757441279
COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Cl)ccc1O,C21227729_decoy,CP3A4,Decoy,0,-9.46472,-9.76,-1.65,-7.53654483797934
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1,C21230306_decoy,CP3A4,Decoy,0,-10.2939,2.11,-4.25,-2.455699295357304
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)ccc1O,C21249386_decoy,CP3A4,Decoy,0,-10.2591,-9.53,-3.57,-8.579524419946996
Nc1nc(SCC(=O)Nc2ccccc2I)nc2sc3c(c12)CCCC3,C23590579_decoy,CP3A4,Decoy,0,-10.4582,-8.83,-1.91,-6.9970588659477935
Cc1cc(C)c(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)c(Cl)c1,C23590601_decoy,CP3A4,Decoy,0,-10.8598,-9.36,-3.23,-9.333654002214129
CC(C)(C)[C@@H]1CCc2c(sc3nc(CNCCc4ccc(O)cc4)[nH]c(=O)c23)C1,C26417357_decoy,CP3A4,Decoy,0,-10.2431,-9.31,-4.93,-8.094487715413191
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]3CC[C@@](O)(CNC(=O)NC4CCCCC4)[C@@]3(C)CC[C@@H]12,C26570707_decoy,CP3A4,Decoy,0,-10.7241,-10.44,-1.91,-8.179284833258846
C/C1=C\C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,C31159538_decoy,CP3A4,Decoy,0,-10.8527,-9.4,-1.36,-7.406707605952609
C[C@@H]1C(=O)[C@H](C)[C@@H](c2cc(Br)ccc2O)N[C@@H]1c1cc(Br)ccc1O,C33932724_decoy,CP3A4,Decoy,0,-10.5588,-8.5,-2.6,-7.632261156127845
Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cc(Br)ccc2F)c1Cl,C36289754_decoy,CP3A4,Decoy,0,-9.92665,-9.22,-2.92,-7.711983648262707
C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Br)nc(N)c23)C1,C36818928_decoy,CP3A4,Decoy,0,-10.0249,-8.46,-2.29,-7.849285701431168
Cc1ccc(NS(=O)(=O)c2c(N)cc(Br)cc2Br)cc1C,C37055688_decoy,CP3A4,Decoy,0,-8.56135,-9.28,-3.52,-7.921980240457625
Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,C01307688_decoy,CP3A4,Decoy,0,-9.24542,-9.26,-2.14,-8.28318684140932
CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2N)C1,C40700916_decoy,CP3A4,Decoy,0,-9.74857,-8.33,-1.54,-6.372206374014005
Nc1c(Nc2cccc3ccccc23)ncnc1Oc1ccc(Br)cc1,C40759086_decoy,CP3A4,Decoy,0,-9.14302,-9.4,-2.11,-7.1318027997097655
Nc1c(Nc2cccc(Cl)c2Cl)ncnc1Oc1ccc(Br)cc1,C40778872_decoy,CP3A4,Decoy,0,-8.88479,-8.69,-1.83,-7.308694806791514
Nc1c(Nc2ccc(Br)cc2)ncnc1Oc1ccc(Br)cc1,C40782337_decoy,CP3A4,Decoy,0,-9.2046,-7.28,-2.23,-8.615073279118741
Nc1c(Nc2ccc(I)cc2)ncnc1Sc1ccccc1,C40782353_decoy,CP3A4,Decoy,0,-8.1224,-6.82,-1.55,-5.852161803368778
COc1cc(Cl)cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c1O,C04785260_decoy,CP3A4,Decoy,0,-10.3835,-8.93,-3.65,-8.22108871000827
Cc1ccc(SCc2[nH]nc3c2[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O3)cc1,C09086184_decoy,CP3A4,Decoy,0,-9.54548,-9.84,-4.41,-9.1422524756269
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c2[C@@H]1c1ccccc1Br,C00985555_decoy,CP3A4,Decoy,0,-9.96753,-10.35,-3.55,-8.208212967436992
CC[NH+](CC)c1ccc([C@@H]2Nc3c(C(=O)NC4CCCCC4)cccc3[C@@H]3C=CC[C@H]32)cc1,C20697023_decoy,CP3A4,Decoy,0,-10.326,0.56,-3.57,-3.920441787782509
O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(O)c(O)c1,C08820727_decoy,CP3A4,Decoy,0,-9.47878,-10.34,-3.18,-6.501876398383445
Cc1ccc([N-]C2=N/C(=N\C[C@H](C)NC3CC(C)(C)[NH2+]C(C)(C)C3)S2)c(Cl)c1,C20286032_decoy,CP3A4,Decoy,0,-10.4761,-8.68,-0.96,-7.572052799219552
Cc1cc(Br)ccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O,C01041759_decoy,CP3A4,Decoy,0,-10.0223,-7.51,-3.11,-6.384732343256041
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O,C00669479_decoy,CP3A4,Decoy,0,-9.78638,-8.71,-2.91,-7.003983156847469
CCCCOc1ccc(/C=N/NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1OC,C01783647_decoy,CP3A4,Decoy,0,-10.3276,-9.55,-2.25,-8.901780108161294
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1,C01798437_decoy,CP3A4,Decoy,0,-8.8299,-8.42,-3.05,-7.2346464921809215
C=CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,C08775663_decoy,CP3A4,Decoy,0,-8.25422,-10.01,-3.09,-8.144661610994756
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)c1C,C08775978_decoy,CP3A4,Decoy,0,-10.248,-9.75,-3.93,-8.319225352186754
CCn1c(SCC(=O)N/N=C/c2cc(OC)ccc2OC)nnc1-c1ccc(Cl)cc1,C01239443_decoy,CP3A4,Decoy,0,-9.12104,-7.86,-4.51,-6.52100689564338
CSc1nc(C)cc(Nc2cccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)c2)n1,C09004176_decoy,CP3A4,Decoy,0,-9.34421,-9.81,-3.33,-8.662809789215922
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1,C09339493_decoy,CP3A4,Decoy,0,-8.91155,-9.82,-3.15,-8.916895596141789
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1,C09403641_decoy,CP3A4,Decoy,0,-9.84415,-9.77,-4.45,-8.859625828692534
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(CCC)s3)nc21,C03647973_decoy,CP3A4,Decoy,0,-10.7202,-9.79,-1.53,-8.275658620742785
O=C(CCCSc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,C09910587_decoy,CP3A4,Decoy,0,-10.154,-9.1,-2.61,-8.289487314338317
CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)Cc3ccc(F)cc3)scc12,C10383320_decoy,CP3A4,Decoy,0,-9.08763,-9.29,-3.81,-8.81816845502838
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1,C10586924_decoy,CP3A4,Decoy,0,-9.69146,-9.65,-2.58,-8.475200587822595
CCOC(=O)Nc1ccc(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3C)n2)cc1,C10703402_decoy,CP3A4,Decoy,0,-10.1606,-9.53,-3.66,-9.219636209248808
COC(=O)c1cc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc(C(=O)OC)c1,C11331513_decoy,CP3A4,Decoy,0,-10.0559,-9.65,-3.04,-9.823788352250496
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1,C12555884_decoy,CP3A4,Decoy,0,-8.77317,-9.09,-3.23,-7.927092585926591
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1F,C13031387_decoy,CP3A4,Decoy,0,-8.52503,-9.59,-4.34,-9.10213941712986
Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(C)c1,C13130393_decoy,CP3A4,Decoy,0,-10.0808,-9.39,-2.94,-9.20857370503477
CC(=O)Oc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1,C13563419_decoy,CP3A4,Decoy,0,-10.7937,-10.29,-4.38,-9.912157116024346
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)nnc1-c1ccco1,C14060042_decoy,CP3A4,Decoy,0,-10.1176,-8.79,-4.27,-9.341315827949034
COc1ccccc1-c1nnc(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)n1Cc1ccco1,C14075873_decoy,CP3A4,Decoy,0,-9.22095,-8.72,-2.0,-7.611821093083866
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccco3)C2=S)cc1,C16319869_decoy,CP3A4,Decoy,0,-9.53196,-9.14,-2.74,-9.977945572886012
CCOc1ccc2ccccc2c1/C=N/Nc1nncn1/N=C/c1c(OCC)ccc2ccccc12,C16693112_decoy,CP3A4,Decoy,0,-9.40445,-8.15,-4.49,-8.668485379887404
COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1,C16791344_decoy,CP3A4,Decoy,0,-10.1693,-7.98,-3.35,-6.985342917799124
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,C04231394_decoy,CP3A4,Decoy,0,-9.07387,-11.01,-3.61,-7.478781279851506
CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C20109415_decoy,CP3A4,Decoy,0,-9.7442,-9.63,-2.64,-9.601677782602115
COc1ccc(NCc2nnc(SCc3nnc(-c4ccc(F)cc4)o3)n2-c2ccccc2)cc1,C20828751_decoy,CP3A4,Decoy,0,-9.69817,-9.98,-2.74,-8.138281815048124
O=C(CSc1nc2ccccc2c(=O)n1CCCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,C21372478_decoy,CP3A4,Decoy,0,-9.28014,-10.94,-2.93,-9.388647961367145
C[C@H](CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)Cc1cccc2ccccc12,C22348120_decoy,CP3A4,Decoy,0,-8.33073,-9.33,-3.98,-8.81303718452761
COc1cc(-c2nnc(SCC(=O)c3cc(C)[nH]c3C)n2C2CCCCC2)cc(OC)c1OC,C22410054_decoy,CP3A4,Decoy,0,-9.81749,-9.48,-2.26,-8.503616725633831
CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)n2-c2ccccc2F)cc1,C23468186_decoy,CP3A4,Decoy,0,-10.6633,-9.22,-2.74,-9.373047490115512
CSc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,C26908106_decoy,CP3A4,Decoy,0,-8.31439,-9.59,-4.25,-8.18594645514949
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)cc1,C28289842_decoy,CP3A4,Decoy,0,-9.59971,-9.33,-3.94,-7.543460448517335
CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4)cc3)nc2s1,C15771868_decoy,CP3A4,Decoy,0,-9.20351,-9.01,-2.21,-8.92147483494487
CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CC(=O)OC)C2=S)cc1,C33689481_decoy,CP3A4,Decoy,0,-8.78932,-8.07,-4.65,-7.41108871976513
Cc1ccc(-n2c(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nnc2SCc2ccccc2)cc1,C35077719_decoy,CP3A4,Decoy,0,-9.78476,-11.31,-3.25,-8.616668130487467
Cc1cccc(CSc2nnc(CNC(=O)CC(C)(C)C)n2-c2ccc([N+](=O)[O-])cc2)c1,C35199953_decoy,CP3A4,Decoy,0,-9.04748,-9.77,-3.91,-9.821850051789951
COc1ccccc1Oc1c(CN(Cc2ccco2)C(=O)NC(C)(C)C)c(C)nn1-c1ccccc1,C35978398_decoy,CP3A4,Decoy,0,-9.0115,-9.44,-4.43,-9.13962210423156
COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3OC)nnc2-c2ccccc2OC)cc1,C36801436_decoy,CP3A4,Decoy,0,-10.24,-8.75,-4.85,-8.834211200845177
CCOC(=O)N1CCc2c(sc(NC(=O)COc3ccc(C(C)C)cc3)c2C(=O)OC)C1,C38805123_decoy,CP3A4,Decoy,0,-9.22479,-9.17,-2.46,-8.28627449084163
Cc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,C39514409_decoy,CP3A4,Decoy,0,-7.51668,-8.1,-3.36,-7.599655141822975
COc1ccc(/C=N/NC(=O)[C@@H]2C=C(c3ccccc3OCc3ccccc3)N=N2)cc1OC,C39581548_decoy,CP3A4,Decoy,0,-9.05047,-10.21,-3.47,-8.59465740329837
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(-c2nnco2)cc1,C36686611_decoy,CP3A4,Decoy,0,-11.0055,-9.25,-2.69,-8.83060790128103
Cc1cc(C)cc(Oc2nc3ccc(C)cn3c(=O)c2/C=C(\C#N)C(=O)NCCCOC(C)C)c1,C39998973_decoy,CP3A4,Decoy,0,-9.79275,-9.63,-3.04,-10.987764739836956
C[C@H](OC(=O)[C@H](C)Oc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,C45266786_decoy,CP3A4,Decoy,0,-8.33196,-8.96,-2.48,-7.11753098062158
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)cc1,C46879783_decoy,CP3A4,Decoy,0,-7.3111,-9.82,-3.01,-7.2053744863406335
CCOc1ccccc1NC(=O)[C@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1,C49272549_decoy,CP3A4,Decoy,0,-9.789,-9.66,-1.51,-9.653842139975962
CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C01375576_decoy,CP3A4,Decoy,0,-8.8815,-9.74,-2.4,-8.881444105594268
COc1ccc(C(=O)OCCSc2ccc(NC(C)=O)c(Cl)c2Cl)cc1[N+](=O)[O-],C57317421_decoy,CP3A4,Decoy,0,-8.23481,-8.15,-3.6,-6.472258995555047
COc1ccc([C@H](C)NC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1OC,C67261022_decoy,CP3A4,Decoy,0,-8.73418,-9.82,-4.95,-9.866405701702716
Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC[NH+]2CCCC2)C3)c(C)c1,C04143527_decoy,CP3A4,Decoy,0,-7.82506,-8.68,-4.39,-6.276913820426318
Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CC[NH+]2CCCC2)C3)c(C)c1,C04143545_decoy,CP3A4,Decoy,0,-8.42881,-7.86,-4.91,-7.27239813031616
COc1ccc(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)cc1OC,C04353829_decoy,CP3A4,Decoy,0,-6.79599,-6.91,-4.73,-5.610818870374693
CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC[NH+]1CCCCC1)C2=O,C05100596_decoy,CP3A4,Decoy,0,-7.967,-9.42,-0.67,-6.750296418657593
COc1ccc(-c2coc3c(C[NH+]4CCCC4)c(=O)ccc-3c2O)cc1OC,C06232886_decoy,CP3A4,Decoy,0,-7.19944,-8.23,-4.03,-6.368067167719676
Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCC[NH+](C)C)c(C)c3cc12,C06623687_decoy,CP3A4,Decoy,0,-8.10807,-7.37,-2.6,-8.728953408861514
O=C(NCc1ccc(N2CCCC2)[nH+]c1)c1nn(-c2ccccc2)c2c1CCC2,C12928261_decoy,CP3A4,Decoy,0,-9.47992,-9.52,-1.48,-7.530093383064714
Cc1n[nH]c(Sc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c23)CCC4)n1,C14084160_decoy,CP3A4,Decoy,0,-10.8382,-8.6,-4.2,-7.599165040373097
Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2cccn2-c2ncccn2)c1,C15064004_decoy,CP3A4,Decoy,0,-8.76736,-9.79,-2.6,-8.279019060031018
CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)N3CCC[C@H](C[NH+](C)C)C3)cc2N1,C19451152_decoy,CP3A4,Decoy,0,-7.49445,-8.38,-3.26,-8.066752463650873
COC(=O)C[C@]1(C)[NH2+][C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21,C19960860_decoy,CP3A4,Decoy,0,-7.76604,-9.43,-2.45,-7.547853501575856
C[C@@H](C(=O)Nc1sccc1C#N)[NH+]1CCC(c2nc3ccccc3o2)CC1,C24985770_decoy,CP3A4,Decoy,0,-8.50001,-8.64,-2.69,-7.012460805757216
C[C@H]1CCCC[NH+]1CCCN1CC2=C(C1=O)[C@H](c1cccs1)NC(=O)N2C,C35474831_decoy,CP3A4,Decoy,0,-9.00791,-8.28,-3.51,-7.533205126225118
CN1CCCc2cc([C@H](CNC(=O)c3ccno3)[NH+]3CCCCC3)ccc21,C38670725_decoy,CP3A4,Decoy,0,-8.9296,-8.2,-3.42,-6.967294886504024
Cc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1,C38732907_decoy,CP3A4,Decoy,0,-8.27388,-9.42,-3.22,-7.195603388419812
C[C@H]1C[NH+](CC(=O)NC[C@@H]2C=NN=C2c2ccccc2)Cc2ccccc2O1,C39398931_decoy,CP3A4,Decoy,0,-8.75107,-9.4,-3.57,-7.410411809016865
CC(=O)C1=C(C)[C@H]([C@H]2NC([C@]3(c4ccc(F)cc4)CCOC3)=NO2)C(C)=[NH+]1,C39437172_decoy,CP3A4,Decoy,0,-7.71613,-9.69,-2.87,-7.141399595977205
Oc1cc(-c2cccnc2)cc2c1OCC[NH+](C[C@H]1C=NN=C1c1ccccc1)C2,C39533003_decoy,CP3A4,Decoy,0,-8.42016,-11.18,-1.71,-7.232779137638341
O=C(COC(=O)C1=c2ccccc2=[NH+]C(=O)C1)Nc1c(Cl)cccc1Cl,C39612877_decoy,CP3A4,Decoy,0,-8.4991,-8.82,-2.74,-6.990560453823988
Cc1ccc(CNC(=O)CSC2=N[C@@H]3[NH+]=c4ccc(C)cc4=C3N=N2)cc1,C39981077_decoy,CP3A4,Decoy,0,-8.75932,-9.55,-2.52,-6.899957077046634
CCCNC(=O)CSC1=N[C@@H]2[NH+]=c3ccc(Br)cc3=C2N=N1,C39981181_decoy,CP3A4,Decoy,0,-8.11496,-7.18,-3.94,-6.582810802250907
CC(C)n1c(NCCCn2cc[nH+]c2)nc2sc3c(c2c1=O)CCCC3,C41531478_decoy,CP3A4,Decoy,0,-6.76693,-7.89,-3.03,-6.0225790321813
COC1CC[NH+]([C@H](C)C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1,C42567850_decoy,CP3A4,Decoy,0,-8.43132,-8.5,-2.57,-7.315205672750864
Cc1csc(N2CCN(C(=O)NCCC[NH+]3C[C@H](C)C[C@H](C)C3)CC2)n1,C46426814_decoy,CP3A4,Decoy,0,-9.62101,-7.73,-1.65,-7.337257222537103
CCc1ccc2c(C[NH+]3CCC[C@H](C(=O)Nc4nccs4)C3)cc(=O)oc2c1,C47263503_decoy,CP3A4,Decoy,0,-9.03216,-9.68,-1.2,-7.60391724378971
Cc1ccc(-c2nc(C[NH+]3CCC[C@H](C(=O)Nc4nccs4)C3)cs2)o1,C47263870_decoy,CP3A4,Decoy,0,-9.65908,-8.09,-2.98,-7.1991163191998
COc1ccc(NC(=O)[C@H]2CCC[NH+]2Cc2cc(=O)oc3cc(C)ccc23)cc1,C48363594_decoy,CP3A4,Decoy,0,-8.71563,-9.56,-3.24,-8.240845870217548
Cc1ccc(C2=NN(C(=O)C[NH+]3CCC(CO)CC3)[C@@H](c3ccco3)C2)cc1,C52807732_decoy,CP3A4,Decoy,0,-8.21611,-9.19,-1.91,-8.125207794866961
C[C@H]1CCC[NH+](Cc2csc(NC(=O)Cc3noc4ccccc34)n2)C1,C54277569_decoy,CP3A4,Decoy,0,-9.04483,-7.99,-2.23,-6.486444670987207
COc1ccc(C2=Nc3[nH+]c(CCCO)nn3[C@H](c3cccs3)C2)cc1,C06457675_decoy,CP3A4,Decoy,0,-9.37522,-8.91,-1.8,-8.812971023102879
CC[NH+]1CCN([C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1,C22037551_decoy,CP3A4,Decoy,0,-8.33062,-8.11,-1.94,-7.560631952281307
C[C@@H]1CCC[C@H](C)[NH+]1CCCNC(=O)c1nn(C)c2c1COc1ccccc1-2,C15674370_decoy,CP3A4,Decoy,0,-8.73569,-8.29,-3.86,-7.206087905558466
Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N[C@H]2CC[NH+]3CCCC[C@@H]23)c1,C58298872_decoy,CP3A4,Decoy,0,-9.13362,-8.79,-1.98,-7.648440308659261
Cc1cc(NC(=O)[C@H](C)Sc2nncs2)ccc1N1CC[NH+](C)CC1,C58305376_decoy,CP3A4,Decoy,0,-9.44592,-7.04,-3.06,-6.842497348793293
Cc1ccc(-n2nc(C)c(C(=O)NC[C@@H](C)[NH+]3CCC[C@H](C)C3)n2)c(C)c1,C58955020_decoy,CP3A4,Decoy,0,-8.82827,-10.33,-2.95,-8.299317894383313
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C2=c3ccccc3=[NH+]C2)CC1,C63151133_decoy,CP3A4,Decoy,0,-8.72073,-11.05,-1.29,-8.079376684154358
Fc1ccc(OCc2nnc3n2N[C@@H]([C@@H]2C=c4ccccc4=[NH+]2)S3)cc1,C63280041_decoy,CP3A4,Decoy,0,-7.66157,-8.76,-3.42,-6.851735265628344
N#Cc1ccccc1OCC(=O)Nc1nc(C2=c3ccccc3=[NH+]C2)cs1,C63800216_decoy,CP3A4,Decoy,0,-8.98047,-9.89,-2.11,-7.850722481469615
O=C(CC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)NCc2ccccc2F)CC1,C63963782_decoy,CP3A4,Decoy,0,-8.49513,12.46,-2.16,1.6594218967599843
CC1=c2cc(C)ccc2=[NH+][C@@H]1[C@@H]1NC(CCN(C)C(=O)c2ccc(F)cc2)=NO1,C64678702_decoy,CP3A4,Decoy,0,-6.95132,-8.67,-2.23,-7.042836915351206
CC1=c2cc(C)ccc2=[NH+][C@H]1[C@@H]1NC(CCN(C)C(=O)c2cccc(F)c2)=NO1,C64678744_decoy,CP3A4,Decoy,0,-7.68785,-9.16,-3.58,-7.570410784215836
O=C(CC1CCN(C(=O)[C@@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1)NCc1ccco1,C64743963_decoy,CP3A4,Decoy,0,-8.50199,-8.82,-2.21,-8.850633573928896
C[C@@H]1C[C@H](C)C[NH+](CCCNC(=O)N2CCCN(c3nccs3)CC2)C1,C64756628_decoy,CP3A4,Decoy,0,-9.17567,-7.75,-1.85,-9.056909100070005
COC(=O)[C@H]1C(=O)[NH+]=c2c(Cl)cccc2=C1NCc1ccc(OC)cc1,C64887805_decoy,CP3A4,Decoy,0,-8.43281,-7.74,-1.57,-6.6209725251258895
CC(C)C(=O)Nc1ccc(C2(C(=O)N3CCN(c4cccc[nH+]4)CC3)CCC2)cc1,C65029577_decoy,CP3A4,Decoy,0,-8.90921,-10.32,-3.24,-9.476816234547751
CC[NH+]1CCC[C@H]1CNC(=O)[C@@H]1CCc2nc(N3CCC(C)CC3)ncc2C1,C65289503_decoy,CP3A4,Decoy,0,-8.70016,-8.4,-2.86,-7.217749108083471
O=C(NC1CC[NH+](CN2C(=O)CC3(CCCCC3)C2=O)CC1)C1CCCCC1,C65943835_decoy,CP3A4,Decoy,0,-9.25528,-9.67,-1.21,-9.44840717400464
COc1ccccc1[C@H](C)NC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1,C66174214_decoy,CP3A4,Decoy,0,-7.59322,-7.47,-1.38,-8.92669749440642
Cc1csc2[nH+]c(CNc3ccc(-n4cccn4)c(Cl)c3)cc(=O)n12,C66825697_decoy,CP3A4,Decoy,0,-8.41566,-7.38,-1.86,-5.999457548764223
Cc1cc(F)cc2c1N(C(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)CCC2,C66982345_decoy,CP3A4,Decoy,0,-7.88898,-9.35,-2.59,-8.644945148140355
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCN(c4cccc(C)c4C)CC3)cc2c1,C06135319_decoy,CP3A4,Decoy,0,-10.7196,-11.66,-3.33,-10.03470073045136
Cc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)cc1S(=O)(=O)N1CC[NH+](C)CC1,C08584736_decoy,CP3A4,Decoy,0,-9.53358,-10.26,-2.03,-7.617521045405145
CSc1nc(NCC[NH+]2CCOCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4,C02388580_decoy,CP3A4,Decoy,0,-10.4622,-1.5,-4.35,-5.48578178837745
CC1(C)C[C@@H]2C[C@@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)COc3cccc4ccccc34)c3ccccc32)C1,C08770339_decoy,CP3A4,Decoy,0,-9.38503,-11.34,-2.77,-12.689029976775316
Cc1cccc(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)c1,C12053609_decoy,CP3A4,Decoy,0,-10.9397,22.47,-2.3,6.257032241011265
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(Cc4ccccc4)CC3)cc2c1,C06300992_decoy,CP3A4,Decoy,0,-11.1914,-12.13,-2.56,-11.025433589218093
Fc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,C13016779_decoy,CP3A4,Decoy,0,-6.38491,-12.93,-2.7,-8.828266960041791
Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccc(Cl)cc3)c(=O)[nH]c12,C06443575_decoy,CP3A4,Decoy,0,-9.98102,-10.43,-2.8,-9.31282214090936
Cc1ccc(-c2nnc(Nc3ccc4ccccc4c3)c3ccccc23)cc1S(=O)(=O)N1CC[NH+](C)CC1,C09427623_decoy,CP3A4,Decoy,0,-11.0807,-11.62,-2.95,-9.435988500931623
Cc1ccc(C)c(N2CC[NH+]([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)c1,C06195668_decoy,CP3A4,Decoy,0,-10.6273,-11.92,-1.82,-10.340401731778456
C[C@H]1C[C@H](C)C[NH+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCCCC2)C1,C21780858_decoy,CP3A4,Decoy,0,-9.48993,-10.19,-1.94,-9.1407559044943
O=C(COc1ccc(Cl)cc1Cl)N(CCC/[NH+]=c1\cc(O)oc2ccccc12)Cc1ccccc1,C22473195_decoy,CP3A4,Decoy,0,-11.0973,-9.79,-2.19,-10.608499610488368
CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1,C02407243_decoy,CP3A4,Decoy,0,-10.1009,-9.29,-4.52,-8.299898891820243
C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CC[NH+](C)CC4)ccc32)n1)c1ccccc1,C27180668_decoy,CP3A4,Decoy,0,-10.3269,-11.86,-3.72,-9.27411599011748
CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)CC1,C30827664_decoy,CP3A4,Decoy,0,-11.3887,-10.7,-1.32,-9.222479968378645
COc1ccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC,C34683915_decoy,CP3A4,Decoy,0,-9.12911,-9.35,-3.37,-8.648748731171743
C=C(C)CSc1nc(N2CC[NH+](CC(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3,C34756098_decoy,CP3A4,Decoy,0,-11.811,-8.84,-1.46,-9.208085309489356
O=C(C[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)CC1)NC1CCCCC1,C34756259_decoy,CP3A4,Decoy,0,-12.4295,-10.04,-3.04,-9.98602988573697
O=C(C[NH+]1CCN(c2nc(-c3ccccc3)nc3sc4c(c23)CCC4)CC1)Nc1cccc2ccccc12,C34756938_decoy,CP3A4,Decoy,0,-11.1318,-13.09,-2.45,-9.55855850206763
O=C(C[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCC4)CC1)NC1CCCCC1,C34757407_decoy,CP3A4,Decoy,0,-11.9719,-9.56,-3.7,-9.294399493608354
CCc1c(C)sc2nc(SCc3ccccc3)nc(N3CC[NH+](CC(=O)Nc4ccccc4C)CC3)c12,C34761643_decoy,CP3A4,Decoy,0,-12.1049,-10.05,-3.02,-9.691992338550708
C[C@H](c1nc2ccccc2c(=O)n1-c1ccccc1)N(CC[NH+](C)C)C(=O)C(c1ccccc1)c1ccccc1,C35036945_decoy,CP3A4,Decoy,0,-8.6737,-10.98,-3.75,-9.837989200986913
Cc1cccc(-n2c([C@H](C)N(CC[NH+](C)C)C(=O)NC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)c1,C35065909_decoy,CP3A4,Decoy,0,-10.4285,-10.84,-4.48,-10.2984624886549
CC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CC[NH+](C)C)C(=O)CC(C)C,C35069382_decoy,CP3A4,Decoy,0,-8.94458,-7.72,-4.15,-9.350945125669876
Cc1ccc(-n2c([C@H](C)N(CC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1C,C35069936_decoy,CP3A4,Decoy,0,-9.36724,-9.97,-3.93,-9.056635409353524
COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1,C35486997_decoy,CP3A4,Decoy,0,-10.3348,-9.3,-3.11,-9.04070862833804
CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(C)cc2s1,C36637723_decoy,CP3A4,Decoy,0,-10.378,-9.34,-4.18,-12.769720342768316
C[C@@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccc(F)cc1)[NH+]1CCCCC1,C24922881_decoy,CP3A4,Decoy,0,-12.4592,-7.45,-2.12,-9.165227376433432
CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+]1CCCC1,C34686442_decoy,CP3A4,Decoy,0,-11.366,-10.95,-2.76,-8.879198342440466
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[NH+]1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2,C01493033_decoy,CP3A4,Decoy,0,-11.2764,-10.82,-3.0,-9.292187443951924
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1C1=NN(C(=O)Cc2ccccc2)[C@@H](c2ccccc2)C1,C38592125_decoy,CP3A4,Decoy,0,-10.7589,-11.3,-3.56,-9.539864359388687
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@@H]1C1=NN(C(=O)Cc2ccccc2)[C@H](c2ccccc2)C1,C38592126_decoy,CP3A4,Decoy,0,-10.5349,-13.39,-1.59,-10.869502101038783
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,C38599455_decoy,CP3A4,Decoy,0,-10.2311,-9.88,-3.74,-10.069478316494266
O=C(NCCSC1CCCCC1)[C@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1,C38904498_decoy,CP3A4,Decoy,0,-10.593,-9.32,-2.62,-8.891974764687346
O=C(NCCSC1CCCCC1)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1,C38904499_decoy,CP3A4,Decoy,0,-10.8257,-9.87,-4.11,-8.702225188884244
O=C(NCCCSc1ccccc1)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1,C38904831_decoy,CP3A4,Decoy,0,-9.99678,-8.85,-1.41,-7.906499221489147
Cc1ccc(SCc2cc(=O)[nH]c(S[C@H]3C(=O)[NH+]=c4ccc(Cl)cc4=C3c3ccccc3)n2)cc1,C39237547_decoy,CP3A4,Decoy,0,-10.4707,-11.62,-2.41,-9.46638175107076
CCN1/C(=C\C=C2/CCCC(/C=C/c3sc4cc(OC)ccc4[n+]3CC)=C2C)Sc2cc(OC)ccc21,C39440301_decoy,CP3A4,Decoy,0,-12.8486,-9.54,-3.62,-10.984246471767204
CCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1,C36643262_decoy,CP3A4,Decoy,0,-10.0702,-10.36,-4.42,-9.207441914003716
C[NH+](C)CCCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2ccc(Br)cc2s1,C36643345_decoy,CP3A4,Decoy,0,-9.18485,-9.2,-4.29,-7.820979327707183
CNC(=S)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1,C39988965_decoy,CP3A4,Decoy,0,-11.4499,-10.72,-4.1,-10.614898242368731
CNC(=S)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@H]1c1ccc(Cl)cc1,C39988969_decoy,CP3A4,Decoy,0,-9.26803,-10.01,-2.28,-8.39865957617402
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1,C40008941_decoy,CP3A4,Decoy,0,-8.90178,-10.08,-3.18,-9.427503118882791
CSc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1,C38846141_decoy,CP3A4,Decoy,0,-9.12856,-9.45,-3.91,-8.432227513475171
C[NH+]1CCN(c2c(Cl)cccc2NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1,C59212159_decoy,CP3A4,Decoy,0,-10.8235,-10.38,-2.87,-8.92192195241706
Cc1cc(N[P@]2(=S)C3=C(N4CCCCC4)CC(C)(C)CC3=NN2c2ccccc2)n(-c2ccccc2)[nH+]1,C15906055_decoy,CP3A4,Decoy,0,-9.35501,-10.07,-2.71,-8.96115312654541
CC1(C)C[C@@H]2C[C@@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)CSc3nc4ccccc4o3)c3ccccc32)C1,C20568372_decoy,CP3A4,Decoy,0,-11.7029,-11.94,-3.74,-8.82976327271957
Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(c4ccc(C(=O)NCCC(C)C)cc4)C(=O)N23)cc1,C63375606_decoy,CP3A4,Decoy,0,-10.9561,42.56,-3.69,12.88877134045284
Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC4=c5ccccc5=[NH+]C4)C(=O)N23)cc1,C63707961_decoy,CP3A4,Decoy,0,-9.09612,-11.1,-2.08,-8.735942028014847
Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC4=c5ccccc5=[NH+]C4)C(=O)N23)cc1,C63707962_decoy,CP3A4,Decoy,0,-8.34107,-12.13,-2.75,-9.578804868688724
Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CC[NH+](C)CC3)n2)c(C)c1,C02438243_decoy,CP3A4,Decoy,0,-9.65717,-7.74,-1.64,-7.531134904401597
Cc1[nH]c2ccccc2c1CCN1C(=O)OC2(CC(C)(C)[NH2+]C(C)(C)C2)[C@@]1(C)O,C04342538_decoy,CP3A4,Decoy,0,-8.35488,-9.93,-3.55,-7.011385901954944
O=C1C[C@@H](C(=O)Nc2ccccc2Cl)[NH+]=C(Nc2nc3ccccc3s2)N1,C04725072_decoy,CP3A4,Decoy,0,-9.75861,-8.63,-2.8,-7.620787410357019
CC(C)c1nc2sc3c(NCCCC[NH3+])ncnc3c2c2c1COC(C)(C)C2,C02409685_decoy,CP3A4,Decoy,0,-9.8007,-8.15,-4.1,-8.150554949844574
Cc1cc2c(cc1Cl)SC(NNC(=[NH2+])c1ccc(Cl)cc1)=NS2(=O)=O,C01645195_decoy,CP3A4,Decoy,0,-11.1499,-10.86,-3.53,-8.994727814893835
C[C@@H](NC(=O)c1sc2nc3c(cc2c1N)C[NH+](C)CC3)C12CC3CC(CC(C3)C1)C2,C08748349_decoy,CP3A4,Decoy,0,-10.3589,-10.8,-1.73,-8.277228333918902
O=c1c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(O)n(-c2ccccc2)c(=O)n1-c1ccccc1,C02131101_decoy,CP3A4,Decoy,0,-7.7782,-12.05,-1.82,-8.741794347258319
Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[NH+](C)CC3,C08837627_decoy,CP3A4,Decoy,0,-9.91229,-8.2,-2.03,-7.737446493180624
NC(=O)[C@@H]1CN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC[NH2+]1,C11174118_decoy,CP3A4,Decoy,0,-9.87188,-9.26,-2.94,-11.551552101179489
Cc1ccc2c([C@@H](O)C[NH+]3CCC4(CC3)C[C@H](O)c3ccccc3O4)c(C)[nH]c2c1,C12293253_decoy,CP3A4,Decoy,0,-9.07801,-4.84,-2.6,-4.007053192147704
Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3c(C)[nH]c4cc(C)ccc34)CC1)O2,C12329172_decoy,CP3A4,Decoy,0,-10.0341,-11.89,-2.51,-8.647208185897396
Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3c(C)[nH]c4cc(C)ccc34)CC1)O2,C12329182_decoy,CP3A4,Decoy,0,-10.6104,-9.64,-1.54,-8.750309015978802
CC1(C)Cc2c(c(N3CCCC3)[nH+]c3sc(C(=O)Nc4ccccc4Cl)c(N)c23)CO1,C13554360_decoy,CP3A4,Decoy,0,-10.315,15.14,-2.42,1.7024347126769137
CC[NH+]1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,C08994418_decoy,CP3A4,Decoy,0,-8.25322,-11.26,-5.01,-7.839481397996789
Cc1ccc2c([C@@H](O)C[NH+]3CCC4(CC3)C[C@@H](O)c3cc(C)c(C)cc3O4)c(C)[nH]c2c1,C19219594_decoy,CP3A4,Decoy,0,-10.4574,-11.02,-1.8,-8.360532735695875
O=C(C[C@@H]1C(=O)NCC[NH+]1CC1CCCCC1)NCc1cc2cc(F)ccc2[nH]1,C20601007_decoy,CP3A4,Decoy,0,-8.36976,-9.24,-3.06,-7.846304057097262
Nc1c(C(=O)NCc2ccccc2)sc2[nH+]c(N3CCCC3)c3c(c12)CCCC3,C21790680_decoy,CP3A4,Decoy,0,-10.1151,-10.66,-1.4,-8.529109813495845
CO[C@@]12CC[C@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH2+]1)[C@H]2O5,C22065365_decoy,CP3A4,Decoy,0,-9.27584,-10.32,-1.31,-7.887603301749968
NC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NCC1(c2ccccc2)CCCC1,C27217239_decoy,CP3A4,Decoy,0,-9.29058,-9.94,-1.36,-8.504832549186402
CC(C)([NH3+])c1cn(C[C@@H]2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)nn1,C23466155_decoy,CP3A4,Decoy,0,-8.82651,-9.54,-3.11,-7.752907151329158
CC(C)([NH3+])c1cn(C[C@H]2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)nn1,C23466156_decoy,CP3A4,Decoy,0,-9.31779,-10.19,-3.55,-9.297618431107333
C=CCNC(=O)C1CCN(c2[nH+]cccc2NC(=O)Nc2ccccc2C)CC1,C33302961_decoy,CP3A4,Decoy,0,-8.41928,-8.97,-1.99,-7.8245368626053216
CC[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1,C22635998_decoy,CP3A4,Decoy,0,-10.7564,-7.65,-4.34,-6.900040469538627
CC(C)[NH+]1CCc2c(sc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2C(N)=O)C1,C36628550_decoy,CP3A4,Decoy,0,-9.61005,15.75,-1.69,2.3202632700453107
C[NH+](C)CCNc1nc(-c2ccccc2F)c2c(N)n(-c3cccc(F)c3)nc2n1,C37359390_decoy,CP3A4,Decoy,0,-8.0674,-9.08,-2.45,-7.001697645362951
COC(=O)c1cc(Br)cc(Br)c1NC(=O)C[C@@H](C)[NH3+],C37769929_decoy,CP3A4,Decoy,0,-8.20551,-5.62,-2.64,-5.7825573856295405
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314,C03802871_decoy,CP3A4,Decoy,0,-10.0686,-11.26,-3.65,-8.69911503337321
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@H]1C=C(c2cc(Cl)cc(Cl)c2)NN1,C39007155_decoy,CP3A4,Decoy,0,-9.28331,-9.97,-2.49,-6.703159943514038
[NH3+][C@H]1C([C@@H]2N=NC(=S)N2c2ccc(Cl)cc2Cl)=CNN1c1ccccc1,C39336623_decoy,CP3A4,Decoy,0,-9.10853,-8.4,-2.7,-6.727980797572726
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(O)C(Cc4ccccc4)=C[C@H]3C[C@H]2CO1,C39467065_decoy,CP3A4,Decoy,0,-9.98629,-9.69,-2.2,-8.695403894118723
CSC1=C[C@@H]2C[NH+]3N[P@@](=O)(c4ccccc4O)OC[C@@H]3C[C@@H]2C=C1c1ccccc1O,C39467103_decoy,CP3A4,Decoy,0,-9.24304,35.36,-3.97,10.256037332397778
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(F)C(c4ccccc4O)=C[C@@H]3C[C@H]2CO1,C39467115_decoy,CP3A4,Decoy,0,-8.30195,12.08,-2.26,1.3196562851494584
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(Cl)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1,C39467117_decoy,CP3A4,Decoy,0,-9.56673,-9.37,-2.54,-6.324624630531978
Nc1c(Br)cc(C(=O)N/N=C/C2=c3ccccc3=[NH+]C2)cc1Br,C39933279_decoy,CP3A4,Decoy,0,-7.83412,-7.15,-2.77,-6.087851706328497
C[C@H](OC(=O)c1c[nH+]c2ccccc2c1N)C(=O)Nc1cccc(Cl)c1Cl,C40105446_decoy,CP3A4,Decoy,0,-8.56118,-8.86,-1.72,-7.182750674905325
Nc1c(Nc2ncc(C(F)(F)F)cc2Cl)nc[nH+]c1N1CCc2ccccc21,C40687472_decoy,CP3A4,Decoy,0,-8.17033,-9.02,-4.01,-6.714502619430104
C[C@@H](c1ccc(S(N)(=O)=O)cc1)[NH+](C)CC(=O)Nc1cccc2ccccc12,C45356110_decoy,CP3A4,Decoy,0,-8.51494,-9.53,-3.57,-7.766616214934872
NC(=O)c1c(NC(=O)C[NH+](C2CC2)[C@@H]2CCc3ccccc32)sc2c1CCCC2,C48260374_decoy,CP3A4,Decoy,0,-8.89739,-9.42,-2.55,-8.65310114955767
C=CCSC1=[NH+]C(C)(C)C[C@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)N1,C04686002_decoy,CP3A4,Decoy,0,-11.8283,-7.94,-2.57,-8.877376089260625
CC(C)[C@H](C(=O)N[C@H](C)CC1=c2ccccc2=[NH+]C1)N1NNc2ccccc2C1=O,C63279753_decoy,CP3A4,Decoy,0,-8.07772,-8.76,-2.57,-8.85555187315596
CCCCCCN1C(=S)NC(=O)[C@@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@H]1O,C63376007_decoy,CP3A4,Decoy,0,-8.61721,-8.37,-2.04,-6.588508208476817
C=C(C)CNC(=S)NNC1=NC(=O)[C@H]2C(=[NH+]1)c1ccccc1CC21CCCCC1,C63393961_decoy,CP3A4,Decoy,0,-10.2999,-10.41,-1.74,-7.747971977584881
C[C@H]1CC(=O)N2[C@H](NC(NCCC3=c4ccccc4=[NH+]C3)=N[C@H]2c2ccccc2)N1,C63633459_decoy,CP3A4,Decoy,0,-8.21305,-9.57,-3.24,-6.789662074743402
N/C(=N\S(=O)(=O)c1ccc2ccccc2c1)NCCC1=c2ccccc2=[NH+]C1,C63676488_decoy,CP3A4,Decoy,0,-8.06849,-10.37,-1.45,-7.512639166709674
NC(=O)c1ccc(NC(=O)CC[NH+]2CC=C(c3cccc4ccccc34)CC2)cc1,C63762545_decoy,CP3A4,Decoy,0,-9.32398,-10.29,-3.12,-9.469297396293005
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)C(=O)Nc1cccc2c(O)cccc12,C63786250_decoy,CP3A4,Decoy,0,-7.20882,-9.68,-1.94,-7.073638662652312
CC(C)C(=O)N[C@H]1Nc2cc(NC(=O)[C@H]3C=c4cc(Cl)ccc4=[NH+]3)ccc2S1,C64502424_decoy,CP3A4,Decoy,0,-9.03332,-9.32,-2.63,-7.856090579738205
CC(=O)Nc1cc(NC(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@H](C)C2)c(F)cc1F,C66981892_decoy,CP3A4,Decoy,0,-8.30912,-9.08,-4.08,-7.145513309623032
CCCNC(=O)[C@@H](C)[NH+]1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1,C67401519_decoy,CP3A4,Decoy,0,-8.35573,-8.26,-1.99,-7.154774379279938
C[C@H](NC(=O)NC[C@H]1CCC[NH+]1CC1CCCCC1)c1ccc2c(c1)CC(=O)N2,C67460863_decoy,CP3A4,Decoy,0,-9.95896,-10.21,-1.86,-9.067346182072855
Cc1cccn2c(=O)c3cc(C(=O)Nc4ccccc4F)n(C)c3nc12,C02917372_decoy,CP3A4,Decoy,0,-7.72977,-8.59,-4.52,-6.055031029879187
CCSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccccc1-2,C00086168_decoy,CP3A4,Decoy,0,-8.74323,-8.49,-1.79,-7.488753972214432
Cc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C)c1,C00477224_decoy,CP3A4,Decoy,0,-7.27992,-8.0,-2.54,-5.456137350551913
Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2ccco2)C3)cc1,C04875778_decoy,CP3A4,Decoy,0,-7.30293,-9.72,-4.14,-6.086599457443383
O=C1NC(=S)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1,C01452085_decoy,CP3A4,Decoy,0,-7.79677,-7.83,-2.66,-5.297085185324216
C[C@H](C(=O)N(C)c1ccccc1)N1C(=O)NC2(CCCCC2)C1=O,C03327784_decoy,CP3A4,Decoy,0,-7.0759,-8.49,-1.31,-6.702794725452608
Cn1nc(C(=O)Nc2nc3c(s2)CCC3)c2ccccc2c1=O,C08326535_decoy,CP3A4,Decoy,0,-8.55951,-8.14,-1.85,-6.476967303395959
O=c1[nH]c(SCc2cc(=O)n3ccsc3n2)nc2sccc12,C08456670_decoy,CP3A4,Decoy,0,-7.87777,-8.11,-1.35,-5.930125926878101
Cc1ccc2c(c1)cc(C)c1nn(CC(=O)NC(C)(C)C)c(=O)n12,C12181995_decoy,CP3A4,Decoy,0,-7.29278,-8.53,-3.61,-6.766221559151875
Cc1c(-c2cc(C(=O)NC3C4CC5CC(C4)CC3C5)on2)cnn1C,C13641695_decoy,CP3A4,Decoy,0,-8.48504,-8.83,-1.89,-6.760667629316046
O=c1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)s2)n[nH]1,C15726530_decoy,CP3A4,Decoy,0,-8.46823,-8.67,-0.98,-6.519151112191076
O=C1NC(=S)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1,C16713007_decoy,CP3A4,Decoy,0,-7.84799,-6.9,-3.72,-5.785269217215632
[H]/N=C1/O[C@]23CCCC[C@@H]2[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccccc1)O3,C13119926_decoy,CP3A4,Decoy,0,-7.62549,-9.15,-1.67,-5.505543105450616
Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(C)s2)n1,C21177030_decoy,CP3A4,Decoy,0,-8.32209,-8.95,-4.42,-6.527651214463442
CCc1nnc(NC(=O)c2cc3c(nc4sccn43)s2)s1,C21289335_decoy,CP3A4,Decoy,0,-8.78533,-6.31,-1.91,-5.988344919869224
Cc1cnc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc1-c1ccnn1C,C23505879_decoy,CP3A4,Decoy,0,-9.06856,-8.34,-1.88,-5.827199826623487
Cc1nc(C2(NC(=O)C3=Cc4ccccc4OC3)CCCCC2)no1,C23508324_decoy,CP3A4,Decoy,0,-7.6997,-9.08,-2.02,-6.721295403215093
Cc1nnsc1C(=O)N1CCc2[nH]nc(CC3CCCCC3)c2C1,C23465890_decoy,CP3A4,Decoy,0,-9.14536,-7.62,-4.65,-7.111309139182656
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1C,C00814681_decoy,CP3A4,Decoy,0,-7.42683,-8.38,-4.28,-6.301337561090521
Cc1cc(C)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(C)c1,C02917172_decoy,CP3A4,Decoy,0,-7.60823,-9.27,-1.84,-6.526050416545607
Cc1ccc2[nH]c3c(=O)n(CC(=O)N4C[C@@H](C)C[C@H](C)C4)ncc3c2c1,C15942883_decoy,CP3A4,Decoy,0,-7.93779,-9.46,-3.3,-7.053568336026715
C[C@H]1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21,C04295470_decoy,CP3A4,Decoy,0,-8.36362,-9.26,-3.15,-7.190548425083781
[H]/N=C1/O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@@H](Cc1ccccc1)O3,C04198934_decoy,CP3A4,Decoy,0,-7.60483,-9.51,-1.91,-6.725543241085475
Cc1nc2ccc3nc(NC(=O)c4c(C)cnn4C)sc3c2s1,C38506316_decoy,CP3A4,Decoy,0,-8.14024,-7.22,-3.35,-6.011271458933033
CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)Cn1nnc3ccccc3c1=O)C2,C36007718_decoy,CP3A4,Decoy,0,-7.72807,-8.91,-2.09,-6.8576461841771215
CCO/C1=N/c2c(Cl)ncnc2N(C)c2c(O)cc(F)cc2C1,C39479967_decoy,CP3A4,Decoy,0,-7.77634,-8.23,-2.89,-5.839066191980948
CC1(C)[C@@H]2CC[C@@]1(C(=O)NC1CCCCC1)c1nc(C#N)c(C#N)nc12,C39855229_decoy,CP3A4,Decoy,0,-8.9646,-8.91,-1.97,-7.326512386503144
O=C(Nc1ccccc1-n1cnnn1)c1ccc(Br)s1,C40218593_decoy,CP3A4,Decoy,0,-7.31209,-7.75,-3.34,-7.268015498564283
Cc1nn2c(ncc3c(=O)n(C(C)(C)CO)ccc32)c1-c1ccccc1,C40387977_decoy,CP3A4,Decoy,0,-5.02566,-9.02,-1.84,-5.433353101550451
Cn1nc(C(=O)Nc2ccccc2N2CCc3ccccc32)ccc1=O,C40512019_decoy,CP3A4,Decoy,0,-7.5199,-8.46,-2.43,-7.078075487638448
O=C(Nc1ccc(-n2cccn2)cc1)c1nn2ccccc2c1Cl,C40786034_decoy,CP3A4,Decoy,0,-6.09212,-8.38,-4.49,-6.29437867754832
Cc1nc2sc([C@H](c3ccco3)[NH+]3CCCCCC3)c([O-])n2n1,C41637074_decoy,CP3A4,Decoy,0,-7.3349,-8.36,-3.23,-6.818090261876268
Cc1ccc2[nH]c(SCc3cc(=O)n4nc(C)sc4n3)nc2c1,C44029564_decoy,CP3A4,Decoy,0,-8.50608,-8.85,-2.21,-5.734614140957577
C[C@H]1CN(C(=O)NCCc2cc(F)cc3c2OCOC3)C[C@H](C)O1,C47070453_decoy,CP3A4,Decoy,0,-7.28831,-7.94,-3.29,-6.956498176204557
O=C(Nc1ccc(-n2nccn2)cc1)N1CCC[C@@H]1c1ccsc1,C48329301_decoy,CP3A4,Decoy,0,-8.25322,-8.02,-0.93,-6.130590287713887
Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1,C04520099_decoy,CP3A4,Decoy,0,-7.91892,-8.16,-2.53,-6.263487021165007
O=C1Nc2ccccc2CC[C@H]1Sc1nnnn1-c1ccccc1,C20716138_decoy,CP3A4,Decoy,0,-7.43169,-9.41,-1.19,-6.280634863528937
Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2nc3ccccc3c(C)c2C1,C53999076_decoy,CP3A4,Decoy,0,-8.58688,-9.06,-2.56,-6.218747673798029
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)C1=CC(=O)CC(C)(C)O1,C55211875_decoy,CP3A4,Decoy,0,-7.62539,-8.53,-2.47,-6.915316153500949
O=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(-c3ccccc3)nc1N2,C00066967_decoy,CP3A4,Decoy,0,-8.11449,-8.42,-2.22,-5.655454057263012
Cc1ccccc1NC(=O)CN1C=Nc2ccccc2S1(=O)=O,C60058974_decoy,CP3A4,Decoy,0,-7.39252,-9.11,-1.3,-6.24125793384207
O=C(Nc1cccc2nsnc12)[C@H]1C=C(c2cccs2)N=N1,C63600877_decoy,CP3A4,Decoy,0,-8.30713,-7.21,-1.35,-5.670835543638883
Cc1cc(C(=O)N(C)c2cccc(C#N)c2)ccc1N1CCNC1=O,C64320959_decoy,CP3A4,Decoy,0,-6.73618,-8.96,-2.46,-6.781168708198326
Cc1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,C64477654_decoy,CP3A4,Decoy,0,-7.65633,-8.14,-2.81,-6.256447533109428
Cc1ccc2c(c1)Oc1ccc(S(=O)(=O)N3CCCC3)cc1C(=O)N2,C64604769_decoy,CP3A4,Decoy,0,-8.52501,-8.75,-3.44,-7.080620573455275
CC(C)(C)C1=C[C@H]([C@H]2CC(=O)NC[C@H]3N=C4C=CC=CN4[C@H]23)N=N1,C65498138_decoy,CP3A4,Decoy,0,-7.56924,-7.8,-2.13,-5.60481205440028
O=C([O-])[C@@]12CN(c3ccc(Cl)nn3)C[C@@H]1C[NH+](C1CCCC1)C2,C65530280_decoy,CP3A4,Decoy,0,-7.78603,-6.85,-2.18,-5.665879125796506
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3,C65814467_decoy,CP3A4,Decoy,0,-8.8974,-9.47,-4.15,-7.328905214620371
O=[N+]([O-])c1cnccc1N[C@H]1CCOc2ccc(Br)cc21,C66810349_decoy,CP3A4,Decoy,0,-6.78793,-6.69,-2.42,-5.662402184891564
CCN1C(=O)c2cc(Cl)ccc2N[C@H]1c1cccc([N+](=O)[O-])c1,C67454546_decoy,CP3A4,Decoy,0,-7.18044,-7.6,-2.41,-5.863459620245874
C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)C(=O)[O-],C02860941_decoy,CP3A4,Decoy,0,-7.76515,-8.03,-3.81,-7.377846198208051
O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccc(OC(F)F)cc3)SC2=S)c1,C05446526_decoy,CP3A4,Decoy,0,-9.47754,-8.44,-2.39,-7.978043817933923
Cc1ccc(-n2c(SCCC(=O)[O-])nc3sc4c(c3c2=O)CCCC4)cc1,C06032924_decoy,CP3A4,Decoy,0,-8.52327,-8.7,-3.95,-7.733895510820921
COc1cc(Br)cc(/C=C(\C#N)c2ccc(C(=O)[O-])cc2)c1OC,C02884133_decoy,CP3A4,Decoy,0,-8.71201,-6.81,-3.07,-6.333802868886172
O=C([O-])[C@H]1Oc2ccccc2O[C@@H]1c1ccc(Oc2ccccc2Cl)cc1,C11803132_decoy,CP3A4,Decoy,0,-8.53883,-9.15,-1.69,-9.794086329029122
CCCOc1c(OC)cc(Br)cc1-c1nc(C)c(C(=O)[O-])s1,C11892822_decoy,CP3A4,Decoy,0,-8.38443,-6.34,-3.02,-6.5968468043660025
CCn1c(SCc2cccc(C(=O)[O-])c2)nc2sc(C)c(C)c2c1=O,C13061483_decoy,CP3A4,Decoy,0,-8.98977,-8.68,-2.18,-7.564325994432721
O=C([O-])c1cc(S(=O)(=O)Oc2c(F)c(F)cc(F)c2F)ccc1Br,C13072599_decoy,CP3A4,Decoy,0,-7.45515,-8.88,-3.46,-6.692800191381169
O=C([O-])c1cc2ccccc2cc1OS(=O)(=O)c1ccc(F)c(F)c1F,C13262552_decoy,CP3A4,Decoy,0,-6.75517,-9.61,-3.98,-6.802251937996071
O=C([O-])c1cccc(S(=O)(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1,C13314100_decoy,CP3A4,Decoy,0,-9.97054,-8.85,-3.24,-7.721450727556449
O=C([O-])/C(=C\c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)s1,C13344023_decoy,CP3A4,Decoy,0,-8.37939,-9.83,-2.7,-7.704072437470487
C[C@@H](Oc1ccc(Br)cc1)C(=O)N(C)c1ccccc1C(=O)[O-],C13440701_decoy,CP3A4,Decoy,0,-5.9408,-7.88,-4.31,-6.130313963325295
COc1cc(/C=C/C(=O)[O-])cc(Br)c1OC(=O)c1ccccc1,C13747404_decoy,CP3A4,Decoy,0,-6.59254,-6.65,-4.43,-5.392229506352774
Cc1cc(C)n(/N=C/c2cc(Br)cc(Br)c2[O-])c(=O)c1C#N,C21920234_decoy,CP3A4,Decoy,0,-7.85612,-8.76,-2.89,-6.25414238491034
Cc1ccc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1,C23119062_decoy,CP3A4,Decoy,0,-7.48189,-9.07,-3.37,-7.056425953910982
Cc1ccc(C(=O)c2oc3ccccc3c2[N-]S(=O)(=O)c2ccccc2)cc1,C27995622_decoy,CP3A4,Decoy,0,-7.8786,-9.72,-4.43,-7.26619593977848
[S-]c1nnc(-c2ccccc2)n1/N=C/c1cc(Br)c(Br)o1,C01191118_decoy,CP3A4,Decoy,0,-9.83581,-7.37,-4.25,-5.305858268480031
[S-]c1nnc(-c2ccccc2)n1/N=C/c1ccc(I)o1,C05102342_decoy,CP3A4,Decoy,0,-8.9611,-8.22,-3.18,-8.671989441268316
[O-]c1nnc(-c2cccs2)c2cn(-c3ccc(Br)cc3)nc12,C35324940_decoy,CP3A4,Decoy,0,-7.42985,-7.24,-1.46,-5.15868286429185
Cc1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nsnc12,C37369328_decoy,CP3A4,Decoy,0,-8.07582,-7.93,-2.08,-6.298392080624293
CO[C@]1([N-]S(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21,C00837130_decoy,CP3A4,Decoy,0,-8.39219,-8.34,-2.8,-6.789515219451898
Cn1c([S-])nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,C06896148_decoy,CP3A4,Decoy,0,-8.50104,-8.29,-4.68,-6.846950846527308
Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C(=O)[O-])c3ccccc32)c1,C33772348_decoy,CP3A4,Decoy,0,-5.88843,-11.47,-1.81,-8.369457142270651
N#Cc1ccc(Cn2cc(/C=C3\N=C([S-])N(c4ccccc4)C3=O)c3ccccc32)cc1,C39556391_decoy,CP3A4,Decoy,0,-8.05145,-10.03,-4.02,-8.09160233207174
N#CC(=C\c1cccs1)/C([O-])=N/c1nnc(SCc2ccccc2)s1,C39997138_decoy,CP3A4,Decoy,0,-8.74713,-7.98,-2.71,-7.667795012001597
C=CCn1c([O-])c(C(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)c(C)c(C#N)c1=O,C40522578_decoy,CP3A4,Decoy,0,-7.45353,-8.27,-2.62,-6.897001728839011
O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1cc(-c2ccno2)cs1,C44900574_decoy,CP3A4,Decoy,0,-7.66219,-9.38,-2.53,-6.768781363442901
Cc1noc(-c2csc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)c1C,C44922223_decoy,CP3A4,Decoy,0,-9.34394,-8.69,-1.46,-7.335558813520749
O=S(=O)([N-]c1cccc2nsnc12)c1ccc(Br)s1,C48798342_decoy,CP3A4,Decoy,0,-8.73799,-7.05,-2.8,-6.164351225672113
Cc1csc(SCc2ccc(/C([O-])=C(/C#N)C(=O)c3ccco3)cc2)n1,C49199725_decoy,CP3A4,Decoy,0,-10.1249,-7.52,-2.91,-7.110426063912069
CCC/C([O-])=C1\C(=O)[C@@H](C(=O)OC)C(C)(C)C\C1=N/c1ccc(Br)cc1,C01270359_decoy,CP3A4,Decoy,0,-8.13627,-7.17,-2.44,-6.5312983346961175
O=C1N=C([O-])/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Br)cc1,C33362012_decoy,CP3A4,Decoy,0,-9.04465,-9.04,-2.26,-6.599353831396583
N#Cc1ccc(CS(=O)(=O)/N=C([O-])/C=C/c2cccc3ccccc23)cc1,C48508701_decoy,CP3A4,Decoy,0,-9.00792,-9.36,-3.0,-8.328663555761496
O=C([O-])c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1,C59418765_decoy,CP3A4,Decoy,0,-8.21794,-9.66,-1.51,-6.141092770571899
CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1,C59466637_decoy,CP3A4,Decoy,0,-8.49584,-7.49,-4.09,-6.834683016351913
CCn1c([O-])c2ccc(C(=O)N(C)c3cccc(C(C)C)c3)cc2nc1=S,C62527369_decoy,CP3A4,Decoy,0,-8.38998,-8.84,-3.8,-6.898017577724041
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3C[C@H](C)OC[C@@H]3C)cc2)s1,C62554585_decoy,CP3A4,Decoy,0,-8.48321,-8.38,-3.2,-8.467296486121844
CCCCSC1=NC(=O)[C@H]2C(=N1)N=C1CC(C)(C)CC([O-])=C1[C@H]2c1ccc(C)s1,C39776062_decoy,CP3A4,Decoy,0,-10.2907,-8.44,-2.47,-8.190204888069026
O=C([O-])C1=CC(c2ccc(Br)cc2)=NC2=NN=C(c3ccc(F)cc3)[C@@H]12,C15677198_decoy,CP3A4,Decoy,0,-7.93827,-8.96,-1.96,-6.387013367371619
[S-]c1nnc([C@H]2C=C(c3ccsc3)N=N2)n1-c1cccc2ccccc12,C09013368_decoy,CP3A4,Decoy,0,-10.2244,-8.54,-2.81,-8.361885196521063
Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c(C)n2C)n1,C64668250_decoy,CP3A4,Decoy,0,-9.07114,-9.91,-3.0,-7.787815212010555
CSc1cccc([N-]S(=O)(=O)c2c(C)sc(C)c2[C@@H]2N=NC(C)=C2C)c1,C64754273_decoy,CP3A4,Decoy,0,-9.15647,-8.48,-5.84,-7.4357484141554675
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)[N-]c1cc(F)ccc1F,C64837443_decoy,CP3A4,Decoy,0,-8.38568,-9.22,-2.31,-7.268636839447745
O=S(=O)([N-]c1cccc(Br)c1)c1ccc(-c2ccno2)s1,C65031191_decoy,CP3A4,Decoy,0,-8.28737,-8.37,-4.17,-6.5730315012266365
CCn1nccc1-c1csc(S(=O)(=O)[N-]c2ccccc2Br)c1,C65112441_decoy,CP3A4,Decoy,0,-8.65972,-7.91,-2.96,-6.776949360365442
CC1=C(C)[C@H]([C@H]2CC(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)=C(C)S2)N=N1,C65137841_decoy,CP3A4,Decoy,0,-8.59619,-8.34,-1.55,-6.217537736518692
CCC(=O)N1CCc2sc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2C1,C65196169_decoy,CP3A4,Decoy,0,-8.18173,-8.17,-4.08,-7.076785567433984
Cc1ccc(S(=O)(=O)/N=C(\[O-])C2(c3cccc(F)c3)CCOCC2)c(C)c1,C65763932_decoy,CP3A4,Decoy,0,-8.68671,-10.49,-3.42,-7.908747819849291
Cc1nc2ccc([N-]S(=O)(=O)/C=C/c3ccc(Br)cc3)cc2o1,C66579249_decoy,CP3A4,Decoy,0,-8.55459,-8.33,-1.94,-7.896849357467392
C[C@@H](C/C([O-])=N/S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C(C)(C)C,C66729852_decoy,CP3A4,Decoy,0,-7.57851,-7.81,-2.77,-6.661696415106941
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,C04222494_decoy,CP3A4,Decoy,0,-10.6253,-9.51,-1.92,-9.340330810217614
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1,C01787036_decoy,CP3A4,Decoy,0,-10.6958,-9.46,-2.17,-8.417962930424538
Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2)c(C)c1,C01785275_decoy,CP3A4,Decoy,0,-10.9723,-8.38,-1.97,-8.412386061516981
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1,C06190861_decoy,CP3A4,Decoy,0,-9.7823,-8.71,-3.61,-10.50110073581208
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(C)cc1,C06631455_decoy,CP3A4,Decoy,0,-9.13302,-9.04,-4.26,-9.108178602201894
Cc1ccccc1Nc1nc(N)nc(COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)n1,C09633107_decoy,CP3A4,Decoy,0,-8.92179,-10.76,-2.6,-6.506509408351255
NC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)sc2c1CCCC2,C11388496_decoy,CP3A4,Decoy,0,-10.3194,-8.8,-3.63,-8.032534753701974
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,C12377164_decoy,CP3A4,Decoy,0,-11.9128,-10.14,-3.33,-9.251314528754166
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N,C12473346_decoy,CP3A4,Decoy,0,-8.99876,-8.9,-2.97,-8.486356612611612
CSCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC1CCCC1,C04260508_decoy,CP3A4,Decoy,0,-12.3176,-8.97,-2.52,-10.580647862686764
CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1,C13977056_decoy,CP3A4,Decoy,0,-10.9319,-9.07,-3.72,-9.542085478995816
COc1ccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3ccc(OC)c(O)c3)c2C)cc1O,C03009445_decoy,CP3A4,Decoy,0,-10.8151,2.2,-4.96,-3.274942364726092
Nn1c(N/N=C/c2c[nH]c3ccccc23)nnc1SCC(=O)Nc1cccc(Br)c1,C20527810_decoy,CP3A4,Decoy,0,-9.04844,-9.31,-2.96,-7.471730351856207
Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1N,C20911697_decoy,CP3A4,Decoy,0,-10.7232,-9.64,-2.32,-7.749231480958357
CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)s1,C20912438_decoy,CP3A4,Decoy,0,-10.1284,-9.49,-1.8,-9.166679798981672
Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)N[C@H]1CCCc2ccccc21,C20916959_decoy,CP3A4,Decoy,0,-9.54195,-8.93,-2.81,-9.042999410881707
COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3ccc(C)cc3)n2N)sc2c1CCC2,C20918288_decoy,CP3A4,Decoy,0,-9.92954,-9.96,-2.22,-7.647134437762159
CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(Br)c3)n2N)cn1,C20921243_decoy,CP3A4,Decoy,0,-9.99634,-9.03,-3.28,-6.893146120655865
O=C(CSc1n[nH]c(N/N=C/c2c(O)ccc3ccccc23)n1)NNC(=O)c1ccc(F)cc1,C20924052_decoy,CP3A4,Decoy,0,-9.00624,-9.31,-4.37,-7.673153979995171
Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)NNC(=O)c1ccc(F)cc1,C20924147_decoy,CP3A4,Decoy,0,-9.00227,-10.64,-3.04,-7.38500029336853
C[C@H]1CCc2c(sc3nc(SCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)nc(N)c23)C1,C21233560_decoy,CP3A4,Decoy,0,-12.9472,-9.03,-1.17,-9.226802484614211
Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1,C21316038_decoy,CP3A4,Decoy,0,-10.9024,-9.7,-2.5,-8.25050317929234
Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,C21316060_decoy,CP3A4,Decoy,0,-9.32684,-8.87,-2.7,-7.208488101621527
Nn1c(N/N=C/c2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,C21316425_decoy,CP3A4,Decoy,0,-9.58625,-8.84,-2.3,-8.0585150215839
C/C(=N\Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N)c1ccc(Br)cc1,C21323096_decoy,CP3A4,Decoy,0,-9.93487,-9.54,-2.18,-10.380262409169742
CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)ccc1O,C21326612_decoy,CP3A4,Decoy,0,-8.68171,-9.9,-3.44,-7.140735274514494
CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1,C30981577_decoy,CP3A4,Decoy,0,-9.00918,4.02,-1.08,-2.025360509790516
CC[C@]1(C)C[C@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@H](C)[C@@H]1O,C35636369_decoy,CP3A4,Decoy,0,-10.5182,-9.85,-2.03,-8.980516950557686
CC(C)(C)CC(C)(C)NC(=O)[C@H](c1c(O)cc(O)cc1O)N(C(=O)[C@@H]1CCC(=O)N1)C1CCCCC1,C36490674_decoy,CP3A4,Decoy,0,-10.3336,-11.03,-3.9,-12.483456949919464
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1c(O)cc(O)cc1O)N(C(=O)CO)c1ccccc1Cl,C36547679_decoy,CP3A4,Decoy,0,-8.91602,-9.78,-2.67,-9.01083932055476
Cc1ccc(CN(C(=O)c2c(O)cccc2O)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(O)cc2)o1,C36597444_decoy,CP3A4,Decoy,0,-8.99621,-10.4,-3.52,-9.95039341140732
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1,C06860639_decoy,CP3A4,Decoy,0,-9.89721,-8.91,-2.45,-9.314701929331976
CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C38143731_decoy,CP3A4,Decoy,0,-11.747,-11.09,-1.45,-13.215403967206804
CCCCCCN1c2ccccc2C([O-])=C(C(=O)N/N=C(\C)[C@H]2C(=O)[NH+]=c3ccccc3=C2O)[C@@H]1O,C38890895_decoy,CP3A4,Decoy,0,-10.0316,-11.04,-2.52,-10.67389098726996
Cc1cccc(C(C)C)c1NC(=O)CS[C@@H]1NN[C@H]([C@@H]2C=C(c3ccc(Cl)cc3)N=N2)N1N,C38984772_decoy,CP3A4,Decoy,0,-11.0715,-9.75,-2.39,-9.063003490751017
Cc1ccc(C2=C[C@@H]([C@H]3NN[C@H](SCC(=O)Nc4ccc(Br)cn4)N3N)N=N2)cc1,C38989877_decoy,CP3A4,Decoy,0,-10.3724,-9.51,-2.65,-6.899488469946369
Cc1ccc(C2=C[C@@H]([C@@H]3NN[C@H](SCC(=O)Nc4ccccc4-c4ccccc4)N3N)N=N2)cc1,C39021282_decoy,CP3A4,Decoy,0,-10.7641,-11.17,-4.16,-11.572949071490225
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C2=O,C39561129_decoy,CP3A4,Decoy,0,-9.8489,-8.8,-1.56,-8.21278705209093
OC[C@@H]1O[C@@H](Sc2nc3ccccc3n2CCCOc2cccc3ccccc23)[C@H](O)[C@H](O)[C@@H]1O,C39916041_decoy,CP3A4,Decoy,0,-8.30453,-9.83,-3.68,-7.681567136820324
O=C1C[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1,C40399482_decoy,CP3A4,Decoy,0,-10.1199,-9.49,-3.35,-7.872441920407968
Cc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc1,C40657421_decoy,CP3A4,Decoy,0,-8.5705,-9.38,-2.51,-6.6135799703709655
COc1ccc(CCNc2nc(N)c([N+](=O)[O-])c(Nc3sc4c(c3C(N)=O)CCCC4)n2)cc1,C41026398_decoy,CP3A4,Decoy,0,-10.3353,-9.84,-2.07,-9.39946497816309
C[C@]1(CO)[C@H]2Cc3sc(Nc4cccc(O)c4)nc3[C@@H](CC(=O)NCc3ccco3)[C@@]2(C)CC[C@H]1O,C43553715_decoy,CP3A4,Decoy,0,-11.7336,-10.98,-5.02,-10.595367494618989
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@@H]3CC(N)=O)C(=O)Nc3ccc(F)cc32)cc1,C16012300_decoy,CP3A4,Decoy,0,-9.20048,-10.08,-2.26,-8.56794471456607
N#CC1=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c2[C@@H]1c1cn(CC(N)=O)nc1-c1ccccc1,C01113147_decoy,CP3A4,Decoy,0,-10.5083,-12.26,-3.89,-10.41738879672036
COc1ccc(C(=O)Nc2ccc(Br)cc2[C@@H](NCC(=O)NN)c2ccccc2)cc1,C57054054_decoy,CP3A4,Decoy,0,-10.2,-8.76,-4.22,-8.816469352709346
O=C(CSc1n[nH]c(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1)Nc1ccccc1Br,C58997178_decoy,CP3A4,Decoy,0,-9.13738,-9.04,-4.48,-7.99313362767109
CCOc1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n[nH]2)ccc1O,C59039856_decoy,CP3A4,Decoy,0,-9.97913,-10.28,-2.5,-7.907521457104961
Nc1cc(=O)[nH]c(SCC(=O)Nc2c(Br)cc(Br)cc2[N+](=O)[O-])n1,C33792367_decoy,CP3A4,Decoy,0,-7.96092,-7.21,-2.69,-5.758013440865245
Nn1c(N/N=C/c2ccccc2[N+](=O)[O-])nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,C59884781_decoy,CP3A4,Decoy,0,-7.45529,-9.04,-2.25,-6.12081078169905
CCOc1ccc(C(=O)N(CC[NH+](CC)CC)c2nc3ccc(OC)cc3s2)cc1,C05121818_decoy,CP3A4,Decoy,0,-8.07658,-7.15,-5.63,-7.0382653671379405
CC[NH+](CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2c(C)cccc2s1,C05121930_decoy,CP3A4,Decoy,0,-8.25751,-7.63,-3.65,-7.538828027605393
CC[NH+](CC)CCN(C(=O)c1cc2cccc(OC)c2o1)c1nc2c(F)cccc2s1,C08960061_decoy,CP3A4,Decoy,0,-9.01657,-8.03,-4.18,-7.806450485832067
CC[C@@H](c1nnc(SCc2cc(=O)oc3cc(C)c(Cl)cc23)n1Cc1ccccc1)[NH+](C)C,C09375608_decoy,CP3A4,Decoy,0,-9.95701,-9.53,-1.95,-8.72487738085756
CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3cccs3)nc12,C09400192_decoy,CP3A4,Decoy,0,-10.1869,-8.03,-2.32,-8.457369944905079
CCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)CCCSc3ccc(C)cc3)sc2c1,C09472951_decoy,CP3A4,Decoy,0,-10.0451,-8.62,-2.04,-8.71938334086037
COc1cccc2sc(N(CC[NH+](C)C)C(=O)CCCSc3ccc(F)cc3)nc12,C09474837_decoy,CP3A4,Decoy,0,-10.968,-7.28,-1.96,-8.907129547643923
Cc1ccc(SCCC(=O)N(CCC[NH+]2CCOCC2)c2nc3c(C)c(C)ccc3s2)cc1,C09524008_decoy,CP3A4,Decoy,0,-10.358,-9.22,-3.52,-8.996148427960897
COc1ccc(C2=NC[C@H](CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccccc3)S2)cc1,C03305404_decoy,CP3A4,Decoy,0,-9.73851,-8.98,-3.69,-9.046924450138723
COc1ccc(SCCC(=O)N(CC[NH+](C)C)c2nc3ccc(C)cc3s2)cc1,C10031376_decoy,CP3A4,Decoy,0,-9.16445,-7.88,-3.25,-7.941563748864244
CC[NH+](CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccc(SC)cc2s1,C10817070_decoy,CP3A4,Decoy,0,-11.144,-8.0,-3.56,-9.945120029505476
C[NH+](Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1)Cc1ccon1,C12150737_decoy,CP3A4,Decoy,0,-11.1951,-8.93,-4.71,-8.610446371977092
CCC[NH+](CC1CC1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S,C12547069_decoy,CP3A4,Decoy,0,-9.63791,-9.02,-2.78,-7.83026675712017
C=CCOc1ccc(CN(C)c2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)cc1,C03400936_decoy,CP3A4,Decoy,0,-10.3678,-9.07,-3.0,-7.927745194814221
O=C(C[NH+](Cc1ccco1)Cc1ccco1)N1N=C(c2cccs2)C[C@H]1c1cccs1,C16418466_decoy,CP3A4,Decoy,0,-9.73534,32.76,-4.56,9.265641357560046
Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)s1,C23297165_decoy,CP3A4,Decoy,0,-11.237,-8.54,-1.79,-8.079046594414919
CCN(C(=O)[C@H](C)Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1,C23483390_decoy,CP3A4,Decoy,0,-8.41828,-9.06,-5.22,-7.863044400342647
CCN(C(=O)[C@H](C)Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1,C23483394_decoy,CP3A4,Decoy,0,-9.30956,-9.44,-2.18,-8.583737973045295
C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1,C32622864_decoy,CP3A4,Decoy,0,-8.59757,-8.55,-2.93,-9.326118964605268
Cc1cccc(-n2c([C@H](C)N(CC[NH+](C)C)C(=O)CC(C)(C)C)nc3ccccc3c2=O)c1,C35065873_decoy,CP3A4,Decoy,0,-7.92967,-8.6,-3.36,-7.837117320111823
Cc1ccc(-n2c([C@H](C)N(CC[NH+](C)C)C(=O)CC(C)C)nc3ccccc3c2=O)cc1C,C35069190_decoy,CP3A4,Decoy,0,-7.69699,-8.54,-5.0,-8.342213730105916
CCc1ccc(-n2c([C@@H](C)N(CC[NH+](C)C)C(=O)C(C)C)nc3ccccc3c2=O)cc1,C35091458_decoy,CP3A4,Decoy,0,-8.6774,-8.66,-4.17,-8.701253201443976
CCc1ccc(-n2c([C@@H](CC)N(CC[NH+](C)C)C(=O)CC(C)C)nc3ccccc3c2=O)cc1,C35093791_decoy,CP3A4,Decoy,0,-8.59868,-8.38,-4.09,-8.613250397601755
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C[NH+](Cc3ccc(C)cc3)C(C)C)o2)C1,C35226373_decoy,CP3A4,Decoy,0,-8.28602,-9.1,-3.07,-7.986107324067341
CCCC[NH+](CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccnc1,C35483479_decoy,CP3A4,Decoy,0,-8.52707,-8.83,-2.27,-8.573089144399622
CC(C)C[NH+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc([N+](=O)[O-])cc1,C35843628_decoy,CP3A4,Decoy,0,-8.75174,-8.89,-3.13,-7.90449647584711
C[NH+](C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1,C36124491_decoy,CP3A4,Decoy,0,-10.2881,-9.15,-3.29,-9.12186282566992
CC[NH+](CC)CCN(C(=O)c1cc(C)n(C(C)C)n1)c1nc2c(C)c(Cl)ccc2s1,C38508957_decoy,CP3A4,Decoy,0,-9.1651,-7.72,-4.18,-8.022221138481918
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(OC(C)C)c1,C38715504_decoy,CP3A4,Decoy,0,-8.48112,-9.15,-4.63,-8.221597438515774
C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1,C38715526_decoy,CP3A4,Decoy,0,-9.07891,-9.04,-3.26,-9.710568472329223
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCC[NH+](CC)CC)[C@@H]3c1ccccc1,C38727015_decoy,CP3A4,Decoy,0,-8.05616,-9.24,-4.67,-7.499690002201049
CCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc1OCC,C36641484_decoy,CP3A4,Decoy,0,-8.92683,-8.36,-1.43,-8.05670160842241
CC[NH+](CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1,C36717209_decoy,CP3A4,Decoy,0,-11.2892,-8.94,-2.1,-9.63024924146156
CCC1=C(C)[C@H](C(=O)N(CC2CC[NH+](Cc3ccccc3F)CC2)C[C@H]2CCCO2)N=N1,C39430490_decoy,CP3A4,Decoy,0,-9.6755,-10.32,-1.69,-8.976809442168245
C=CCc1ccc(OCCn2c([C@H](C)[NH+]3CCCCCC3)nc3ccccc32)c(OC)c1,C39917379_decoy,CP3A4,Decoy,0,-9.04638,-9.04,-4.0,-8.29046365772315
C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1,C40009039_decoy,CP3A4,Decoy,0,-9.10761,-8.76,-3.07,-8.782522978935694
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(SC)cc1,C40013598_decoy,CP3A4,Decoy,0,-10.1461,-9.21,-2.05,-9.513302340812796
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(-c2ccccc2Cl)n1,C40114443_decoy,CP3A4,Decoy,0,-10.3178,-9.27,-1.74,-8.818206105853555
CCCCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1,C40427520_decoy,CP3A4,Decoy,0,-9.27575,-8.89,-2.54,-8.371210554660511
CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)cc1)N(CCC[NH+](CC)CC)C3=O,C40561648_decoy,CP3A4,Decoy,0,-9.00776,-8.81,-1.85,-9.01193929730828
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OC)c1)N(CCC[NH+](CC)CC)C3=O,C40561682_decoy,CP3A4,Decoy,0,-8.35513,-8.12,-4.65,-7.671761109860048
CCCCS[C@H]1CCCC[C@@H]1OC(=O)CC[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,C43604407_decoy,CP3A4,Decoy,0,-10.1688,-8.45,-2.7,-8.932844439907297
COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc(F)c(F)c3)nc12,C36644648_decoy,CP3A4,Decoy,0,-6.33049,-8.15,-3.78,-6.621342480533504
CCCn1c(C[NH+](Cc2ccc(CC)cc2)C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21,C58790762_decoy,CP3A4,Decoy,0,-8.60746,-7.91,-1.97,-7.796600256221953
CCOC(=O)CCN(C[C@H]1CCC[NH+]1CC)C(=O)c1cnc(-c2ccc(C)cc2C)s1,C60267300_decoy,CP3A4,Decoy,0,-10.0945,-8.01,-5.64,-9.110722088813048
COc1cc(C[NH+](C)Cc2csc(N(C(C)=O)c3ccc(C)cc3)n2)ccc1SC,C60356179_decoy,CP3A4,Decoy,0,-8.00941,-8.1,-2.59,-7.125913999327968
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)cc1,C39943198_decoy,CP3A4,Decoy,0,-8.85544,-9.9,-3.16,-7.851305829499479
CCOc1ccc(-c2nc(COC(=O)CCC3=c4ccccc4=[NH+]C3)cs2)cc1OC,C63229074_decoy,CP3A4,Decoy,0,-9.233,-8.38,-3.1,-7.422886557953432
C1=NN=C(C2CCCCC2)[C@H]1CN(CC1CC[NH+](C2CCCC2)CC1)C[C@@H]1CCCO1,C39355372_decoy,CP3A4,Decoy,0,-10.4253,-8.69,-1.75,-8.380011722981271
CCC[NH+](Cc1ccc(OCC)cc1)Cc1cc(=O)n2nc(C3CCCCC3)sc2n1,C46032479_decoy,CP3A4,Decoy,0,-9.51477,-9.63,-1.19,-7.635952318391402
C[C@@H]1C[NH+](C)[C@@H](C)C[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1,C04011370_decoy,CP3A4,Decoy,0,-7.94669,-8.74,-4.71,-7.065491711763458
COc1ccc(-c2cc(N(C(C)C)C(C)C)c3ccccc3[nH+]2)cc1,C04542892_decoy,CP3A4,Decoy,0,-7.3642,-7.38,-3.29,-6.009872351610714
C[C@H](OC(=O)C[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccccc1,C01569401_decoy,CP3A4,Decoy,0,-7.84229,-8.14,-4.69,-7.079454106955962
C[C@@H](OC(=O)C[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccccc1,C01569402_decoy,CP3A4,Decoy,0,-6.93421,-9.15,-2.1,-6.970372546573745
C[C@@H](OC(=O)C[C@H](c1ccccc1)[NH+]1CCCCC1)c1ccccc1,C01569404_decoy,CP3A4,Decoy,0,-7.38114,-7.96,-3.09,-6.979364647591852
Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)cccc3s2)cc1,C05115421_decoy,CP3A4,Decoy,0,-8.09216,-8.2,-4.1,-6.82593513718818
CC(C)c1nc2sc3c(SCC[NH+](C)C)ncnc3c2c2c1CCC2,C02221994_decoy,CP3A4,Decoy,0,-9.31073,-7.03,-4.37,-7.209688407698373
Cc1ccccc1C(=O)N(CC[NH+](C)C)c1nc2ccccc2s1,C05239738_decoy,CP3A4,Decoy,0,-6.80652,-7.38,-3.78,-6.030150499733987
CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@@H](C[NH+]3CCCCC3)O2)[C@@H](C)C1,C02124361_decoy,CP3A4,Decoy,0,-8.88312,-8.81,-0.98,-7.864662806566435
COc1ccc(-c2nc(C[NH+]3C[C@H](C)C[C@@H](C)C3)cs2)cc1OC,C07001508_decoy,CP3A4,Decoy,0,-8.96521,-7.05,-1.8,-5.613188488691914
Cc1ccc2nc(C[NH+](Cc3ccc(F)cc3)C3CCCCC3)cc(=O)n2c1,C08166005_decoy,CP3A4,Decoy,0,-8.51934,-9.68,-2.04,-8.272860708917753
C[C@H](c1nc2ccccc2n1C(F)F)[NH+](C)Cc1nc2ccccc2s1,C12553744_decoy,CP3A4,Decoy,0,-8.09387,-7.45,-2.25,-6.74831594848522
CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@@H](C[NH+]3CCCCC3)O2)[C@@H](C)C1,C12656753_decoy,CP3A4,Decoy,0,-9.22716,-9.04,-0.85,-8.013314579634152
FC(F)(F)c1cccc(-c2noc(C[NH+]3CC=C(c4ccccc4)CC3)n2)c1,C12806494_decoy,CP3A4,Decoy,0,-8.8788,-9.2,-2.44,-6.344153870571774
CC[NH+](CC)CCC[C@@H](C)n1c(SC)nc2cc(Cl)ccc21,C13209052_decoy,CP3A4,Decoy,0,-8.52861,-5.98,-3.68,-6.653418995725564
Clc1ccccc1OCC[NH+]1CCC(c2nc3ccccc3s2)CC1,C13687148_decoy,CP3A4,Decoy,0,-8.98056,-8.71,-3.75,-7.349173116933489
Cc1ccc2c(c1)N=C(OCCC[NH+](C)C)/C(=C\c1ccccc1)O2,C17107114_decoy,CP3A4,Decoy,0,-7.43679,-7.19,-4.05,-6.631902058678419
Cc1ccc2c(C[NH+](C)Cc3ccc([C@@H]4C[C@@H]4C)o3)cc(=O)oc2c1C,C17524036_decoy,CP3A4,Decoy,0,-7.67309,-8.81,-2.81,-6.611495232781175
O=C(c1ccccc1)[C@@H]([C@@H](c1cccs1)N1CCCCC1)[NH+]1CCCCC1,C19360973_decoy,CP3A4,Decoy,0,-9.05833,-9.0,-2.16,-7.760813767540102
Cn1cc(CN2CC[C@@H]([NH+](C)C)C2)c(-c2ccc(C3CCCCC3)cc2)n1,C20256600_decoy,CP3A4,Decoy,0,-8.71909,-8.81,-3.64,-7.054847044510488
Cc1ccsc1C[NH+](C)Cc1nc(-c2ccccc2Cl)oc1C,C20598245_decoy,CP3A4,Decoy,0,-8.61103,-7.22,-2.14,-6.150893728646932
CCCc1cc([C@H]2CCC[NH+]2Cc2ccc(OC)c(Br)c2)no1,C21719867_decoy,CP3A4,Decoy,0,-8.48149,-7.54,-2.74,-7.72122771353054
CCCc1cc([C@H]2CCC[NH+]2Cc2cc(Br)ccc2F)no1,C21720117_decoy,CP3A4,Decoy,0,-7.98235,-7.17,-1.73,-6.244101225400016
CCCc1cc([C@@H]2CCC[NH+]2Cc2ccc(Br)cc2)no1,C21720206_decoy,CP3A4,Decoy,0,-7.86935,-7.38,-1.41,-6.256857288421406
Cc1cccc(C)c1/[NH+]=c1\scc(C)n1CCCN1CCOCC1,C05299010_decoy,CP3A4,Decoy,0,-7.82527,-7.24,-1.57,-6.320309046492727
COc1cc(OC)c(C[NH+](C)C2CCCCC2)cc1Br,C23282154_decoy,CP3A4,Decoy,0,-7.79811,-6.39,-2.8,-6.41225594573512
Cc1cccc(-c2noc(C[NH+](C)Cc3c(F)cccc3Cl)n2)c1,C29698227_decoy,CP3A4,Decoy,0,-7.51889,-8.32,-4.31,-5.881355968243603
Cc1cc2oc(=O)cc(C[NH+](C3CC3)[C@H](C)C3CC3)c2cc1C(C)C,C29725117_decoy,CP3A4,Decoy,0,-7.86187,-7.76,-2.79,-6.862231199120778
CCC[NH+](Cc1ccc(C)cc1)Cc1cc(=O)n2c3c(sc2n1)CCCC3,C33068941_decoy1,CP3A4,Decoy,0,-8.94202,-8.36,,-7.302452499759284
C(=C/c1ccccc1)\CN1CC[NH+](Cc2cc3ccccc3o2)CC1,C33421895_decoy,CP3A4,Decoy,0,-7.84981,-9.56,-1.82,-7.370961027024215
CCC[NH+]1CCN(c2nc(SCC)nc3sc4c(c23)CCC4)CC1,C34757047_decoy,CP3A4,Decoy,0,-9.65721,-6.64,-3.36,-6.333501308119657
Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[NH+](C)C2CCCCC2)cc1,C36345546_decoy,CP3A4,Decoy,0,-8.96638,-11.24,-2.14,-9.2932296646862
CCOc1ccc([C@@H]2c3cccn3CCC[NH+]2Cc2ccc(CC)cc2)cc1,C36347754_decoy,CP3A4,Decoy,0,-8.71037,-10.79,-1.89,-8.865325459674859
CC(C)[NH+](CCn1c(CCl)nc2cc(Br)ccc21)C(C)C,C36891102_decoy,CP3A4,Decoy,0,-7.792,-6.79,-3.88,-6.942115032961197
C[NH+](C)CCN(C(=O)c1ccc(F)c(F)c1)c1nc2ccc(F)cc2s1,C36640657_decoy,CP3A4,Decoy,0,-7.7773,-8.77,-2.42,-6.810201491788811
CCCC(=O)N(C[C@@H]1C=c2ccc(C)cc2=[NH+]C1=O)c1ccccc1C,C38914915_decoy,CP3A4,Decoy,0,-8.0953,-8.91,-1.53,-8.37922749873355
CCCC(=O)N(C[C@H]1C=c2cc(C)ccc2=[NH+]C1=O)c1ccc(C)c(C)c1,C38918077_decoy,CP3A4,Decoy,0,-7.75113,-8.53,-4.03,-7.156712664108189
Cc1ccc2c(c1)=C[C@H](CN(CC(C)C)C(=O)c1ccc(Cl)cc1)C(=O)[NH+]=2,C39006885_decoy,CP3A4,Decoy,0,-8.03998,-8.27,-1.53,-6.695459257286973
CCCCCC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(OC)cc1,C39834658_decoy,CP3A4,Decoy,0,-6.76508,-8.44,-3.68,-6.61262455876127
C[NH+](Cc1ccc(Cl)s1)Cc1cc([N+](=O)[O-])ccc1Cl,C42316405_decoy,CP3A4,Decoy,0,-7.04211,-7.75,-2.33,-6.090738754013255
c1ccc(CC[C@@H]2CCC[NH+]2Cc2coc(-c3cccs3)n2)cc1,C48303676_decoy,CP3A4,Decoy,0,-8.07421,-8.1,-2.37,-6.640275985915529
O=[N+]([O-])c1ccc(SC2CCCCC2)c(/C=[NH+]/Cc2ccccc2)c1,C02093286_decoy,CP3A4,Decoy,0,-7.53865,-3.88,-2.28,-3.4801912197012617
Fc1cccc(Cl)c1C[NH+](Cc1cc(Cl)cc2c1OCOC2)C1CC1,C58370145_decoy,CP3A4,Decoy,0,-8.4118,-8.64,-2.4,-7.111225871587274
CCn1c(C[NH+](Cc2ccc(C)s2)C(C)C)nc2cc(F)ccc21,C60375430_decoy,CP3A4,Decoy,0,-8.2115,-8.66,-4.49,-6.839043130668362
CCc1ccc(-c2nc(CN3CCN(c4cccc[nH+]4)CC3)cs2)cc1,C20681560_decoy,CP3A4,Decoy,0,-9.79624,-8.18,-2.69,-6.625117029856799
CCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2c3c(sc2[nH+]1)CCCC3,C33068941_decoy2,CP3A4,Decoy,0,-9.04547,-8.49,,-7.634786569410618
CC[NH+](Cc1nnc(-c2cccc(Br)c2)o1)C1CCCCC1,C63741243_decoy,CP3A4,Decoy,0,-7.97139,-6.99,-3.49,-6.5583001281395
CCN(C(=O)CCC1=c2ccccc2=[NH+]C1)C12CC3CC(CC(C3)C1)C2,C63796302_decoy,CP3A4,Decoy,0,-7.88156,-9.26,-2.67,-7.157281405700849
O=C(CCCC1=c2ccccc2=[NH+]C1)N1CCC[C@@H]1c1cccs1,C63807508_decoy,CP3A4,Decoy,0,-7.32533,-9.29,-2.33,-7.9719533337720465
Fc1ccccc1Cc1noc(CCCC2=c3ccccc3=[NH+]C2)n1,C63855531_decoy,CP3A4,Decoy,0,-7.38486,-8.49,-2.42,-7.268895160025757
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1,C00218376_decoy,CP3A4,Decoy,0,-7.87215,-8.76,-4.49,-6.533446942741484
O=C(/C=C/c1ccccc1)Nc1nc2c(s1)Cc1ccccc1-2,C04224017_decoy,CP3A4,Decoy,0,-8.60487,-9.57,-4.19,-7.046440188731748
CC(C)C(=O)Nc1ccccc1-c1nc2ccccc2s1,C00557341_decoy,CP3A4,Decoy,0,-7.40834,-8.37,-3.43,-6.172349766175094
CC(C)(C)NC(=O)c1ccc(-c2ccc(Br)cc2)o1,C01217680_decoy,CP3A4,Decoy,0,-6.43954,-6.62,-3.88,-4.709776784953903
CC(C)=C[C@H]1[C@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C,C04511954_decoy,CP3A4,Decoy,0,-8.71168,-7.94,-3.68,-6.723073913567457
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C,C04511955_decoy,CP3A4,Decoy,0,-8.72474,-7.47,-2.15,-6.004982088941914
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccccc1,C04610344_decoy,CP3A4,Decoy,0,-7.61573,-7.67,-2.01,-7.222284304591263
CC(C)Oc1ccccc1[C@H]1CC(=O)Nc2ccc3ccccc3c21,C04911073_decoy,CP3A4,Decoy,0,-8.67554,-8.88,-1.17,-7.336595649199888
Cc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1,C05380592_decoy,CP3A4,Decoy,0,-7.56295,-8.21,-2.52,-6.2378712516661325
O/N=C1\CC/C=C/CC/C=C/CC[C@H]1SCc1ccco1,C05581506_decoy,CP3A4,Decoy,0,-7.77312,-7.82,-2.16,-5.820119441779561
Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)cc3)n2)c(C)c1,C06472881_decoy,CP3A4,Decoy,0,-9.57392,-9.28,-3.3,-7.151986808402454
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1,C06473170_decoy,CP3A4,Decoy,0,-8.23847,-7.65,-0.66,-5.62412698041869
Cc1cc(C)c(-c2c(Nc3ccc(F)cc3)c(=O)c2=O)cc1C,C06996710_decoy,CP3A4,Decoy,0,-7.81764,-8.74,-1.03,-6.359023382390269
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)c(F)c2)c(C)c1,C07750165_decoy,CP3A4,Decoy,0,-7.17021,-8.82,-3.88,-6.689320943888062
CCc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4)cs2)cc1,C08209806_decoy,CP3A4,Decoy,0,-8.60635,-8.93,-1.71,-5.973949746833286
Cc1ccccc1[C@@H](C)Nc1ncnc2sc(C)c(C)c12,C11009866_decoy,CP3A4,Decoy,0,-7.39194,-8.59,-2.52,-5.881286912871099
Cc1ccc(S(=O)(=O)Nc2ccccc2F)c2ccccc12,C11691684_decoy,CP3A4,Decoy,0,-6.95648,-8.5,-3.25,-6.592778399847915
O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CC=CCC1,C12871334_decoy,CP3A4,Decoy,0,-6.77139,-8.35,-1.9,-6.417153832554545
CCOc1ccccc1[C@@H]1Nc2ccc(C#N)cc2[C@H]2C=CC[C@H]21,C14545303_decoy,CP3A4,Decoy,0,-8.31433,-8.09,-2.35,-6.327295860326813
Cc1ccc(C)c(NC(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)c1,C16201719_decoy,CP3A4,Decoy,0,-7.55665,-8.02,-2.42,-6.087400207391287
Cc1cccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)c1C,C16202909_decoy,CP3A4,Decoy,0,-7.85265,-8.42,-3.02,-6.050310284264542
CC(C)c1cc(C(=O)N/N=C2\CCCc3ccccc32)cs1,C17032539_decoy,CP3A4,Decoy,0,-8.20583,-8.72,-2.19,-6.7010889300459135
Cc1cccc(N2CN([C@H](C)c3ccccc3)CNC2=S)c1C,C20417748_decoy,CP3A4,Decoy,0,-8.22634,-9.16,-4.22,-7.130649260694201
COc1ccc(OC)c2c1N[C@H](c1cccc(C)c1)[C@@H]1CC=C[C@@H]21,C20716297_decoy,CP3A4,Decoy,0,-7.56427,-7.7,-5.1,-6.226437712669622
Cc1cccc(NC(=O)c2c(-n3cccc3)sc(C)c2C)c1C,C25153113_decoy,CP3A4,Decoy,0,-6.75504,-7.89,-3.25,-5.812771760136176
CC[C@]1(C)Cc2ccccc2-c2nc(SC(C)C)[nH]c(=O)c21,C09692020_decoy,CP3A4,Decoy,0,-8.94179,-7.35,-2.93,-6.547737625246792
Cc1sc2ncnc(N[C@H](C)c3ccc(Cl)s3)c2c1C,C25572121_decoy,CP3A4,Decoy,0,-8.80559,-7.67,-2.94,-5.86673721101634
CCc1ccc2nc(NC(=O)c3sccc3C)sc2c1,C28837513_decoy,CP3A4,Decoy,0,-8.23696,-7.53,-1.52,-6.845923907348151
COc1ccc(/N=C2\NC[C@H](c3ccccc3)S2)cc1Cl,C35294423_decoy,CP3A4,Decoy,0,-8.10817,-8.26,-3.19,-5.601436285422475
CO[C@@H]1CCCC[C@H]1Nc1c(Cl)ccc2scnc12,C37272805_decoy,CP3A4,Decoy,0,-7.90201,-6.57,-3.11,-5.903016417795023
CO[C@H]1CCCC[C@H]1Nc1c(Cl)ccc2scnc12,C37272807_decoy,CP3A4,Decoy,0,-7.6676,-7.04,-1.66,-5.335885630707761
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(Br)cn2)C1(C)C,C00291946_decoy,CP3A4,Decoy,0,-7.58939,-7.6,-1.53,-6.253610599224951
Cc1cc2c(cc1C)[C@@H](c1ccccc1OC(C)C)CC(=O)N2,C00356374_decoy,CP3A4,Decoy,0,-7.70431,-8.56,-2.38,-6.729724987015954
Cc1ccc([C@@H](C)NC(=O)c2cc(Cl)nc(Cl)c2)c(C)c1,C37983471_decoy,CP3A4,Decoy,0,-7.98448,-7.81,-3.89,-6.929529462073081
[O-]c1ccccc1/C=[NH+]/c1nc(-c2ccc(Cl)cc2)cs1,C17060925_decoy,CP3A4,Decoy,0,-8.39721,-8.39,-3.32,-5.9485861292185644
OCc1cc(Oc2cccc(Br)c2)nc2ccccc12,C40881392_decoy,CP3A4,Decoy,0,-7.86243,-7.82,-2.66,-5.719659797832974
N#Cc1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1,C41054894_decoy,CP3A4,Decoy,0,-4.90299,-8.54,-1.66,-4.863159299268107
Cc1nn(C)c(C)c1[C@@H](C)Nc1cc(Cl)c(Cl)cc1Cl,C45167192_decoy,CP3A4,Decoy,0,-8.09659,-7.64,-3.21,-6.209630856492229
CCc1[nH]/c(=N/C(=O)C(F)(F)c2ccccc2)sc1C,C48502116_decoy,CP3A4,Decoy,0,-7.17034,-8.83,-4.08,-5.36285941985927
O=S(=O)(NC1CCCC1)c1c(Cl)cc(Cl)cc1Cl,C48664379_decoy,CP3A4,Decoy,0,-8.21328,-6.63,-2.26,-5.8558014778770815
C[C@H](Nc1nc(Cl)nc2ccccc12)c1ccc(F)cc1,C52811699_decoy,CP3A4,Decoy,0,-7.6079,-7.03,-2.87,-5.88751483836649
CN(CC1CCCCC1)c1nc2c(s1)[C@H](O)CC(C)(C)C2,C54928316_decoy,CP3A4,Decoy,0,-9.41397,-7.57,-2.91,-6.283997457657986
Cc1cc(C)c(-n2nc(C(C)C)c(CO)c2Cl)c(C)c1,C55265881_decoy,CP3A4,Decoy,0,-7.12146,-7.28,-2.21,-6.001611706240574
COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1C,C48627978_decoy,CP3A4,Decoy,0,-7.32914,-7.65,-2.02,-5.90221677315159
CCCN1C(=O)[C@@H](C(C)C)Nc2cc(Cl)c(Cl)cc21,C57933895_decoy,CP3A4,Decoy,0,-7.91557,-7.19,-1.21,-5.804396050924063
Cc1cccc(N[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1C,C58392694_decoy,CP3A4,Decoy,0,-7.06391,-9.08,-2.69,-6.420933222452305
Cc1cccc(N[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1C,C58392698_decoy,CP3A4,Decoy,0,-7.06251,-8.41,-3.8,-6.573859243696753
Cc1ccc(C)c(N[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1,C58392711_decoy,CP3A4,Decoy,0,-6.71476,-8.19,-2.78,-6.830846217682976
CC(=O)c1ccc(Sc2nc3ccc(C)cc3[nH]2)c(F)c1,C60143548_decoy,CP3A4,Decoy,0,-8.08554,-7.06,-5.18,-6.208784319219315
CC[C@H](C)N1C(=O)c2ccccc2N[C@]1(C)c1ccc(C)cc1,C66130198_decoy,CP3A4,Decoy,0,-6.82041,-8.39,-5.45,-6.715091101910127
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1,C02695015_decoy,CP3A4,Decoy,0,-10.5995,-10.54,-4.0,-8.858468951651728
Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CS(=O)(=O)C3)c1C,C03009601_decoy,CP3A4,Decoy,0,-10.7685,19.33,-0.96,3.7657978133330894
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1,C04150103_decoy,CP3A4,Decoy,0,-10.0488,-9.66,-3.52,-10.693154196177408
COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)nc1C,C08590321_decoy,CP3A4,Decoy,0,-10.7385,7.97,-2.43,-1.1555413778572003
Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1,C01165843_decoy,CP3A4,Decoy,0,-9.75908,-11.0,-1.48,-8.566087508833968
O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,C09125465_decoy,CP3A4,Decoy,0,-8.7112,-9.13,-2.7,-7.771450069218533
COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccccc4F)C3=O)c2C)c([N+](=O)[O-])c1,C01137552_decoy,CP3A4,Decoy,0,-8.38341,-9.46,-3.57,-7.893687890783
Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1Cl,C09387967_decoy,CP3A4,Decoy,0,-9.81627,-9.41,-3.46,-7.877317497586299
COc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1,C09409698_decoy,CP3A4,Decoy,0,-9.22415,-9.01,-2.64,-8.217203995631289
COc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,C09489988_decoy,CP3A4,Decoy,0,-9.78107,7.21,-3.99,-1.1061231950536294
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,C09587649_decoy,CP3A4,Decoy,0,-9.64222,-10.53,-4.33,-7.579649415778524
Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCOCC2)cc1,C09948815_decoy,CP3A4,Decoy,0,-10.9123,-10.07,-2.08,-9.659964879306315
O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1,C10187173_decoy,CP3A4,Decoy,0,-10.3266,-9.31,-3.94,-7.916261450122882
CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1,C10220633_decoy,CP3A4,Decoy,0,-9.90599,-7.26,-2.3,-5.745279969833059
CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc4ccccc4oc3=O)scc12,C10247186_decoy,CP3A4,Decoy,0,-9.75723,-10.33,-3.54,-9.189180589623588
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1c(Cl)nc2sccn12,C12771553_decoy,CP3A4,Decoy,0,-9.80027,-9.24,-3.58,-8.877871391648451
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CC2=O)cc1,C12805039_decoy,CP3A4,Decoy,0,-9.32715,-9.95,-2.68,-6.941904842022201
Cc1cccc(-n2c(SCC(=O)Nc3cc(C)nn3-c3ccccc3)nnc2N2CCOCC2)c1,C09781430_decoy,CP3A4,Decoy,0,-10.707,-11.92,-3.52,-10.270089284517502
O=C(Cn1nnc2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1,C13565793_decoy,CP3A4,Decoy,0,-10.5484,-10.53,-1.99,-8.551079547944225
COc1ccc(NC(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccc(C)c(C)c4)c(=O)n32)cc1OC,C14013462_decoy,CP3A4,Decoy,0,-10.1391,-9.56,-2.1,-7.619807430319918
Cc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)sc2c1,C14861683_decoy,CP3A4,Decoy,0,-9.301,-10.92,-3.17,-8.614175123889455
Cn1nc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c2ccccc2c1=O,C15354503_decoy,CP3A4,Decoy,0,-7.92316,6.43,-2.5,-0.6004462955699805
Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)on3)C2)c(C)c1,C15728951_decoy,CP3A4,Decoy,0,-9.59392,-10.26,-4.31,-9.994500848322293
COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1OC,C16959757_decoy,CP3A4,Decoy,0,-9.94142,-10.73,-3.19,-9.916674409998832
COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@@H](c4ccccc4)C[C@@H]5C(F)F)nc3c2c1C,C02799411_decoy,CP3A4,Decoy,0,-12.3618,-8.81,-4.23,-9.799702883191864
Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)sc3C)CC2)n1,C21886809_decoy,CP3A4,Decoy,0,-11.8318,-9.85,-1.88,-8.875221471800254
CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,C23291169_decoy,CP3A4,Decoy,0,-9.31201,-9.82,-3.38,-7.444285831460083
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O,C23854433_decoy,CP3A4,Decoy,0,-10.8501,-10.18,-3.4,-11.04990421962273
COc1cc(OC)c([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2F)n2nnnc2N3)cc1OC,C28057599_decoy,CP3A4,Decoy,0,-9.57235,-11.28,-3.38,-8.670567911960179
Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,C33250666_decoy,CP3A4,Decoy,0,-9.33335,-12.17,-2.13,-8.597315396131927
Cc1ccnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)C2)c1,C33279491_decoy,CP3A4,Decoy,0,-10.906,-10.02,-4.55,-8.313427974155902
[H]/N=C1C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)\C(=O)N=C2SC(c3cccc(C)c3)=NN2\1,C02810684_decoy,CP3A4,Decoy,0,-9.28383,-9.15,-2.38,-7.25534220150251
CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)nc1C,C35512389_decoy,CP3A4,Decoy,0,-11.0814,-9.52,-3.94,-8.634357463467765
Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc32)cc1,C15987586_decoy,CP3A4,Decoy,0,-9.35914,-11.85,-1.9,-8.407533691372294
COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2N=CNC2=N3)c(OC)c1,C02416158_decoy,CP3A4,Decoy,0,-9.70635,-9.89,-2.71,-8.716531663756378
O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(Br)cc1,C38489348_decoy,CP3A4,Decoy,0,-10.2897,-9.18,-4.08,-9.54588610751015
CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21,C38850429_decoy,CP3A4,Decoy,0,-9.44465,-9.76,-3.9,-8.49235831319816
CCOc1cc2c(cc1S(=O)(=O)C(C)C)[C@H]1CO[P@@](=O)(S(=O)(=O)c3ccccc3)NN1CC2,C39465837_decoy,CP3A4,Decoy,0,-8.7443,22.26,-3.75,4.953434982179554
CC(C)S(=O)(=O)C1=C[C@H]2CN3N[P@@](=O)(S(=O)(=O)Oc4ccccc4)OC[C@@H]3C[C@@H]2C=C1Cl,C39469750_decoy,CP3A4,Decoy,0,-10.0413,3.35,-2.87,-2.599535783396421
CC(C)S(=O)(=O)C1=C[C@@H]2C[C@@H]3CO[P@](=O)(S(=O)(=O)Oc4ccccc4)NN3C[C@@H]2C=C1Cl,C39469794_decoy,CP3A4,Decoy,0,-9.75543,-10.38,-4.51,-8.79015854955963
Cc1ccc2nc(Oc3cccc(C)c3C)c(/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)n2c1,C39998990_decoy,CP3A4,Decoy,0,-9.45945,-9.58,-2.55,-8.691549181404106
CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O,C40045566_decoy,CP3A4,Decoy,0,-9.49313,-9.84,-4.38,-9.061304600795475
COC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2,C40825734_decoy,CP3A4,Decoy,0,-9.97507,6.21,-3.55,-1.8367992605863472
O=C(CSc1nnc(N2CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)s1)NC1CCCC1,C49369097_decoy,CP3A4,Decoy,0,-8.68537,-9.39,-2.25,-9.728105158389424
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)Nc1ccccc1)N1N=Cc3ccccc3[C@@H]21,C09158446_decoy,CP3A4,Decoy,0,-9.58344,-9.74,-3.07,-9.018104827707138
CCOC(=O)c1sc2nc([C@@H](C)Sc3ncnc4c3cnn4-c3ccccc3)[nH]c(=O)c2c1C,C09713914_decoy,CP3A4,Decoy,0,-9.85596,-9.17,-2.52,-7.860443356876542
CC1=C2C(=O)N=C(CSc3nnnn3C3CCCC3)N=C2S[C@H]1C(=O)Nc1ccc(C)cc1C,C39795893_decoy,CP3A4,Decoy,0,-10.3914,-10.75,-2.45,-9.15307971216827
[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1,C20207981_decoy,CP3A4,Decoy,0,-9.99726,-9.33,-3.09,-7.913791549675606
COc1cc([C@@H]2C3=C(c4c(C)cc(C)cc4O)N=N[C@@H]3C(=O)N2Cc2ccco2)cc(OC)c1OC,C08606628_decoy,CP3A4,Decoy,0,-9.4802,-8.87,-3.7,-8.382874247901018
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)c4cc(C)ccc4C)c(=O)n3c2c1,C64588325_decoy,CP3A4,Decoy,0,-9.35809,-10.27,-3.6,-7.953404793606533
OCCCC[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21,C04027136_decoy,CP3A4,Decoy,0,-7.92902,-8.29,-1.43,-6.845901894214658
Cc1ccc(N[P@](=S)(C(C)C)C(C)(C)C)nc1,C03877372_decoy,CP3A4,Decoy,0,-5.53718,-6.91,-1.9,-4.852110986021534
Fc1ccc(NC/C=C/c2ccco2)cc1Cl,C04989495_decoy,CP3A4,Decoy,0,-6.18707,-7.38,-1.72,-4.992909603485697
Cc1ccc(S/C=C\C(=O)Nc2ccccc2)cc1,C16982319_decoy,CP3A4,Decoy,0,-7.18851,-7.94,-4.24,-5.590662381970547
CSc1ccc([C@H](C)Nc2ccccc2C#N)cc1,C19921877_decoy,CP3A4,Decoy,0,-8.36516,-6.15,-4.36,-6.156537719293199
COc1ccc(C)cc1[C@@H](C)Nc1ccc(F)cc1,C19942408_decoy,CP3A4,Decoy,0,-6.30393,-6.52,-2.59,-5.521478749126141
Fc1ccccc1N[C@H](c1ccccc1)c1ccccn1,C19944347_decoy,CP3A4,Decoy,0,-6.79796,-7.16,-2.05,-5.738318250843893
Cc1ccc(NCc2ccc([C@@H]3C[C@H]3C)o2)cc1,C19964397_decoy,CP3A4,Decoy,0,-6.92329,-7.56,-3.56,-5.557754709773772
Cc1nc([C@H](C)Nc2ccc(C(C)C)cc2)c(C)s1,C19995029_decoy,CP3A4,Decoy,0,-7.80506,-6.9,-5.55,-5.685156963905654
COc1ccc(C)cc1[C@@H](C)Nc1cc(F)ccc1F,C20023446_decoy,CP3A4,Decoy,0,-6.84575,-8.13,-3.17,-5.666304922085464
COc1ccc(NCc2ccc(Cl)s2)cc1,C20056160_decoy,CP3A4,Decoy,0,-6.93432,-6.86,-1.93,-5.50899973385509
Cc1ccc(CN[C@H](C#N)c2ccc(Cl)cc2)cc1,C20174218_decoy,CP3A4,Decoy,0,-7.16254,-7.72,-4.59,-6.3990761828727925
CCCNC1(C#N)CCC(c2ccccc2)CC1,C20380605_decoy,CP3A4,Decoy,0,-6.94767,-6.27,-1.91,-6.362278235677438
CCCc1ccc(/N=C2/N[C@@H](CC)CS2)cc1,C35295432_decoy,CP3A4,Decoy,0,-7.97453,-6.41,-3.81,-5.232997222081942
CNc1nc(-c2ccc(CC(C)C)cc2)cs1,C36171547_decoy,CP3A4,Decoy,0,-7.86422,-6.67,-3.16,-5.32964087491932
COCc1cccc(N[C@H]2CCCc3ccccc32)c1,C36918124_decoy,CP3A4,Decoy,0,-7.60333,-6.98,-3.27,-5.8985431536249004
CC[C@@H](Nc1cc(C#N)cc(F)c1C)c1cccs1,C37089073_decoy,CP3A4,Decoy,0,-7.82122,-6.55,-1.4,-5.896464022529322
C[C@@H](Nc1cccc(Cl)c1N(C)C)C1(C)CC1,C37127198_decoy,CP3A4,Decoy,0,-5.91417,-6.57,-1.37,-5.429894673392799
CC[C@H](Nc1ccc(F)cc1)c1ccc2c(c1)CCO2,C37210673_decoy,CP3A4,Decoy,0,-6.75509,-7.76,-1.45,-5.57296586647611
CCCOc1ccc2ccccc2c1C#CCCO,C38077834_decoy,CP3A4,Decoy,0,-7.62469,-6.18,-1.95,-5.546770930080549
Cc1ccc(C)c([C@@H](O)c2ccccc2OC(F)F)c1,C40248409_decoy,CP3A4,Decoy,0,-6.41898,-7.18,-3.38,-5.462760823375418
CC(C)Oc1ccc([C@@H](O)c2cc(F)cc(F)c2)cc1,C40258044_decoy,CP3A4,Decoy,0,-6.97109,-7.74,-1.89,-6.41251128074386
CCC[C@H](C)[C@H](Cl)c1ccc2c(c1)CCC(=O)N2,C40270849_decoy,CP3A4,Decoy,0,-7.12754,-7.16,-2.19,-5.460943506211252
CCC[C@H](C)[C@H](Cl)c1ccc2c(c1)CC(=O)N2,C40271685_decoy,CP3A4,Decoy,0,-6.6793,-6.86,-2.33,-5.598237970852094
CCC[C@@H](C)[C@@H](Cl)c1ccc2c(c1)CC(=O)N2,C40271687_decoy,CP3A4,Decoy,0,-6.44876,-7.24,-2.27,-5.5249837929494925
COc1cc(F)ccc1N[C@@H](C)c1ccc(F)cc1,C42361016_decoy,CP3A4,Decoy,0,-6.32872,-7.45,-2.61,-5.496002602678851
Cc1ccc([C@@H](O)COc2c(C)cccc2C)c(C)c1,C44194413_decoy,CP3A4,Decoy,0,-6.4861,-7.4,-2.76,-5.61346186964674
Cc1ccc([C@H](O)[C@H](C)Oc2ccc(C)cc2C)cc1,C44194862_decoy,CP3A4,Decoy,0,-7.07687,-7.11,-1.49,-5.80501472740971
CCC[C@@H]1CC[C@H](O)[C@H](Oc2ccccc2F)C1,C44197565_decoy,CP3A4,Decoy,0,-6.75403,-6.29,-1.12,-5.637736719154975
CCC[C@@H]1CC[C@@H](O)[C@H](O[C@@H]2CCC[C@H](C)C2)C1,C44230608_decoy,CP3A4,Decoy,0,-7.29322,-6.96,-1.32,-6.237887748682969
Cc1cc(C)c([C@H](O)CO[C@@H]2CCC[C@H](C)C2)c(C)c1,C44231286_decoy,CP3A4,Decoy,0,-7.44428,-7.3,-4.23,-5.903739900074682
O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)C1CCC1,C47370698_decoy,CP3A4,Decoy,0,-7.28448,-7.48,-0.93,-6.072621757764781
CC(C)c1ccc([C@@H](O)[C@@H]2CCOC2)c(C(C)C)c1,C48629159_decoy,CP3A4,Decoy,0,-7.02883,-6.29,-1.2,-6.053882498041789
CC[C@H](C)[C@@H](C)Nc1ccc(Br)cn1,C49094543_decoy,CP3A4,Decoy,0,-6.06896,-5.33,-1.93,-4.413436834676353
CC[C@@H]1CCCC[C@@H]1OCc1cccc(C#CCO)c1,C49620765_decoy,CP3A4,Decoy,0,-8.12189,-6.88,-1.57,-6.144677086419133
Cc1nc(CNc2ccc(C(C)C)cc2)sc1C,C49848507_decoy,CP3A4,Decoy,0,-7.57614,-6.82,-2.72,-5.998213890655624
CCN(c1ccc(C)cc1)c1ccccc1[C@H](C)O,C49987618_decoy,CP3A4,Decoy,0,-6.22562,-7.07,-4.38,-5.254218728992769
CCN(c1ccccc1F)c1ccccc1[C@@H](C)O,C50012204_decoy,CP3A4,Decoy,0,-6.2571,-7.41,-1.96,-6.140544980952959
C1=CO[C@@H](CNc2ccccc2-c2ccccc2)CC1,C50267161_decoy,CP3A4,Decoy,0,-6.89918,-8.36,-1.92,-6.437983232582612
CCN(c1ccc(C)cc1)c1ccc(CO)c(C)c1,C50583474_decoy,CP3A4,Decoy,0,-7.53552,-6.98,-4.17,-5.793377284468378
CCCC[C@@H](C)n1ccc2c1CC(C)(C)C[C@@H]2O,C50890928_decoy,CP3A4,Decoy,0,-7.15759,-7.16,-1.67,-5.418865774670412
CC[C@@H](Nc1ccc(F)c(C#N)c1)c1cccs1,C51635668_decoy,CP3A4,Decoy,0,-6.87941,-6.68,-1.49,-5.158607345964553
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2)s1,C53306313_decoy,CP3A4,Decoy,0,-8.04836,-6.46,-1.57,-5.249709520041367
CCN(C[C@@H]1CCC[C@@H]1O)c1cccc2ccccc12,C53882079_decoy,CP3A4,Decoy,0,-7.03584,-7.19,-2.85,-5.704502103220449
O[C@@H](c1ccccc1)c1ccccc1OC(F)(F)F,C55201821_decoy,CP3A4,Decoy,0,-5.19993,-7.35,-1.73,-4.88891251835626
O[C@H](c1ccccc1)c1ccccc1OC(F)(F)F,C55201823_decoy,CP3A4,Decoy,0,-5.85762,-7.38,-2.94,-5.376647243353523
CCOc1ccccc1[C@H](O)[C@@H]1CCC[C@H](C)C1,C55240296_decoy,CP3A4,Decoy,0,-6.78506,-6.91,-1.88,-5.723961706948891
Cc1ccc(NC(=S)N(C)C2CCCCC2)cc1,C16211426_decoy,CP3A4,Decoy,0,-7.13849,-6.53,-4.14,-4.94868163683118
Cc1cc(N[C@@H](C)c2ccc(N(C)C)cc2)ccc1F,C61117082_decoy,CP3A4,Decoy,0,-6.95797,-7.78,-1.97,-6.145274026096645
CC(C)c1ccccc1-c1ccc(C[C@@H](C)O)o1,C62771193_decoy,CP3A4,Decoy,0,-6.40808,-6.9,-1.87,-5.9401928051743935
CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1,C05484488_decoy,CP3A4,Decoy,0,-8.11416,-8.39,-4.1,-6.309257090161161
C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/c1ccc(OC(F)F)cc1,C05524087_decoy,CP3A4,Decoy,0,-8.98408,-9.48,-2.95,-8.107966009130568
CC(C)(C)c1ccc(C(=O)NNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,C03259952_decoy,CP3A4,Decoy,0,-9.00367,-9.59,-4.1,-7.887196518490231
COc1cc(C)c(/C=N/NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1C(C)C,C06201550_decoy,CP3A4,Decoy,0,-8.71082,-8.58,-2.85,-8.897317360895265
Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)c1C,C07206914_decoy,CP3A4,Decoy,0,-9.84321,-10.05,-3.56,-8.960214583017484
COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CC[C@@H](C)C3)c(OC)c1,C00729125_decoy,CP3A4,Decoy,0,-9.59823,-8.73,-2.42,-9.290377867172843
O=C(Oc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1)c1ccc(Cl)cc1Cl,C00731407_decoy,CP3A4,Decoy,0,-9.93933,-10.44,-3.19,-9.62521295297905
COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F,C02191880_decoy,CP3A4,Decoy,0,-8.50238,-9.4,-4.26,-7.549046715433501
O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc(OCc2ccccc2Cl)cc1,C03117938_decoy,CP3A4,Decoy,0,-8.84648,-9.62,-3.24,-7.39607302515647
CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c2)cc1,C09490266_decoy,CP3A4,Decoy,0,-7.78329,-9.47,-2.21,-8.015631881289819
N#CC(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)=C1Nc2ccccc2N1,C09633605_decoy,CP3A4,Decoy,0,-9.56156,-11.84,-2.25,-8.673047879808655
O=C(COC(=O)c1cc2c(s1)CCCCCC2)NCC(=O)Nc1ccc(F)c(F)c1F,C09813588_decoy,CP3A4,Decoy,0,-9.37135,-9.65,-2.81,-8.803874742851793
O=C(CSc1nnc(-c2ccccc2F)[nH]1)Nc1ccc(Oc2ccccc2)cc1,C09837369_decoy,CP3A4,Decoy,0,-9.56935,-10.32,-4.42,-7.41943819571963
Cc1ccc(C(=O)N[C@@H](C(=O)N/N=C\c2ccc(N3CCCC3)cc2C)C(C)C)cc1,C09886765_decoy,CP3A4,Decoy,0,-8.92256,-9.86,-1.92,-8.373255283596057
Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1,C10129288_decoy,CP3A4,Decoy,0,-9.65696,-11.66,-2.71,-9.725221122244298
Cc1ccc(O[C@H](C)C(=O)NNC(=O)c2cc(Br)ccc2OC(C)C)cc1C,C10153378_decoy,CP3A4,Decoy,0,-8.7749,-9.19,-3.8,-6.876391561928892
Cc1cc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1,C10609450_decoy,CP3A4,Decoy,0,-9.57453,-9.03,-2.73,-10.07333405832865
Cc1ccc(NC(=O)[C@H](C)OC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1F,C10838373_decoy,CP3A4,Decoy,0,-8.66944,-8.65,-2.38,-7.577950883639723
COc1cccc(/C=N\NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC,C12369183_decoy,CP3A4,Decoy,0,-7.63348,-9.31,-3.58,-6.697709463412634
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3OC)cc2c1,C01327166_decoy,CP3A4,Decoy,0,-9.84884,-9.72,-3.1,-9.28477764371573
Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1ncc(-c2ccccc2Cl)o1,C12736417_decoy,CP3A4,Decoy,0,-9.18475,-9.73,-2.03,-8.274553049917182
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@@H](C)NC(=O)c1ccccc1,C12996865_decoy,CP3A4,Decoy,0,-8.20824,-8.34,-3.1,-7.6853733258507795
CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1,C13129177_decoy,CP3A4,Decoy,0,-8.2693,-7.7,-1.94,-6.717299876402969
Cc1ccc(OCC(=O)NNC(=O)COc2ccc3ccccc3c2Br)c(C)c1,C13980965_decoy,CP3A4,Decoy,0,-7.93789,-9.2,-1.82,-6.596497674395261
Cc1ccc(-n2c(CNC(=O)Nc3ccccc3C)nnc2SCc2ccccc2)cc1,C16568962_decoy,CP3A4,Decoy,0,-9.54711,-9.7,-3.37,-8.02854988994023
COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1,C17971393_decoy,CP3A4,Decoy,0,-9.5583,-9.16,-3.93,-9.077225963869893
Cc1cc(Br)c([O-])c(/C=[NH+]/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1,C16267115_decoy,CP3A4,Decoy,0,-7.91394,-7.83,-2.74,-6.729348274218232
COc1cc(C)c(/C=N\NC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1C(C)C,C19720289_decoy,CP3A4,Decoy,0,-9.04804,-9.24,-2.24,-8.101944318597077
COC(=O)[C@@](NC(=O)c1ccccc1C)(Nc1nc2ccccc2s1)C(F)(F)F,C09111598_decoy,CP3A4,Decoy,0,-8.02154,-8.75,-2.19,-8.642313950052358
COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)N[C@H](C)c2ccccc2)c1C,C20881818_decoy,CP3A4,Decoy,0,-8.95319,-8.5,-3.42,-7.781600022306225
Cc1ccc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)c1,C22181894_decoy,CP3A4,Decoy,0,-8.8914,-9.12,-4.15,-7.313210260119083
CCc1cccc2c(C(=O)[C@@H](Sc3nnc(-c4ccc[nH]4)o3)c3ccccc3)c[nH]c12,C28131170_decoy,CP3A4,Decoy,0,-10.0099,-10.49,-3.96,-8.712642661535535
Cc1ccc(-c2csc(/N=C(\[O-])C[NH+](C)CC(=O)Nc3cccc(C)c3C)n2)cc1,C31300768_decoy,CP3A4,Decoy,0,-8.74415,-9.04,-2.18,-7.849130576332882
COc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)n2N)cc1,C32324620_decoy,CP3A4,Decoy,0,-11.1176,-8.76,-3.67,-9.246258821167428
COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2C)cc1OC,C32653816_decoy,CP3A4,Decoy,0,-9.21757,-9.14,-4.16,-7.8300966003234365
CCOc1ccccc1NC(=O)[C@H](Sc1nc2sccc2c(=O)[nH]1)c1ccccc1,C32865459_decoy,CP3A4,Decoy,0,-9.74281,-10.31,-3.67,-8.766742342034581
CCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1CC1CCCCC1,C34386986_decoy,CP3A4,Decoy,0,-9.38712,-9.06,-3.52,-9.355740728631336
O=S(=O)(NCCNc1nc(-c2ccccc2Cl)nc2ccccc12)c1ccccc1,C37382052_decoy,CP3A4,Decoy,0,-8.04162,-10.23,-4.34,-7.419746846627514
C=CCn1c(N/N=C/c2cccc(O)c2)nc2c(c1=O)[C@@](C)(CCC)Cc1ccccc1-2,C40036232_decoy,CP3A4,Decoy,0,-9.41501,-11.08,-2.58,-9.375419358105216
Cc1ccc(-c2nnc(NC(=O)CCNC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1,C40368299_decoy,CP3A4,Decoy,0,-7.04718,-9.65,-4.43,-6.978651892622607
CCc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1,C39914145_decoy,CP3A4,Decoy,0,-9.27796,-8.04,-2.46,-7.873355965290171
CCc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1,C38705069_decoy,CP3A4,Decoy,0,-9.16413,-8.96,-4.22,-8.499040342783854
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)C3CC3)C2=O)cc1,C45840672_decoy,CP3A4,Decoy,0,-10.1446,-9.88,-1.62,-9.726871300326916
CCc1ccc(S(=O)(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1,C45961940_decoy,CP3A4,Decoy,0,-8.67544,-8.2,-5.73,-7.909066694117585
O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccccc1N1CCCC1,C09909663_decoy,CP3A4,Decoy,0,-9.3997,-8.4,-2.95,-8.139809831564882
COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3cc(C)ccc3C)cc2)cc1,C15269608_decoy,CP3A4,Decoy,0,-9.59138,-9.45,-3.65,-7.593951265695938
CCn1nc(C)c(CN/C(=N/C(=O)c2ccc(C)c(C)c2)Nc2ccc(C)cc2C)c1C,C32971758_decoy,CP3A4,Decoy,0,-9.21184,-10.88,-3.04,-9.230550081373083
Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NC(=O)c2cccs2)cc1F,C58613842_decoy,CP3A4,Decoy,0,-8.32188,-9.22,-3.83,-7.863683782680328
CCc1ccc(C(=O)[C@H](C)Sc2nnc(Nc3cccc(NC(C)=O)c3)s2)cc1,C58670218_decoy,CP3A4,Decoy,0,-9.17092,-8.74,-4.66,-7.989670777000389
CCOC(=O)C1=C(CSc2ccccc2OC)NC(=O)N[C@@H]1c1ccc(Cl)cc1,C60133426_decoy,CP3A4,Decoy,0,-8.30433,-8.1,-3.7,-7.468566782440427
CCCC[NH+](C)CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1,C03053976_decoy,CP3A4,Decoy,0,-10.3967,-7.89,-3.75,-7.442675114846547
COc1ccc(OC)c([C@H]2[NH2+][C@@H](c3cc(OC)ccc3OC)[C@@H](C)C(C)(O)[C@H]2C)c1,C05090954_decoy,CP3A4,Decoy,0,-7.87331,-8.27,-1.51,-7.9560035673857294
CCOC(=O)/C(NNc1ccc(Br)cc1)=[NH+]/[C@@H](C)[C@@H]1C[C@H]2CC[C@@H]1C2,C03179267_decoy,CP3A4,Decoy,0,-8.83775,-7.73,-2.87,-7.149692846580789
CC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2cccc(S(C)(=O)=O)c2)C(C)C)cc1,C07719272_decoy,CP3A4,Decoy,0,-9.42839,-9.12,-2.91,-8.798024392765832
CC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2cccc(S(C)(=O)=O)c2)C(C)C)cc1,C07719279_decoy,CP3A4,Decoy,0,-8.87317,-9.27,-5.41,-8.482959392646286
CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3CN(C)c2ccccc2)cc1,C08635714_decoy,CP3A4,Decoy,0,-11.2544,-9.83,-2.22,-9.59169377992164
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1c(F)cccc1Cl)NCCCC1CCCC1,C11952023_decoy,CP3A4,Decoy,0,-8.88899,-7.98,-4.48,-7.446342775933894
C[C@@H](Nc1nc(C[NH+](CCO)Cc2ccccc2)nc2ccccc12)c1ccc(F)cc1,C12281062_decoy,CP3A4,Decoy,0,-8.2642,-10.03,-3.76,-8.143843751857034
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccc2ccccc12)NCCC1=CCCCC1,C12749283_decoy,CP3A4,Decoy,0,-9.09114,-9.28,-3.2,-8.194322045862657
Cc1ccc(NC(=O)C[NH+](C)Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)cc1,C12812803_decoy,CP3A4,Decoy,0,-9.42025,-8.28,-4.95,-7.333040292106554
Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)cc12,C06321786_decoy,CP3A4,Decoy,0,-7.36816,-9.44,-4.42,-7.032791870771732
Cc1ccc(-n2c(SCC[NH2+]CCO)nnc2-c2ccc(Cl)cc2)cc1Cl,C09125712_decoy,CP3A4,Decoy,0,-10.1842,-7.36,-3.69,-9.17385177401444
CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)NCC[NH+](CC)CC)cc2[C@H]2C=CC[C@H]21,C14545839_decoy,CP3A4,Decoy,0,-9.78675,-8.5,-3.0,-8.13165072501464
O=C(NCCC[NH+]1CCCCCC1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,C15733553_decoy,CP3A4,Decoy,0,-9.69737,-9.79,-3.99,-8.80803156623432
Cc1ccccc1OCC(=O)Nc1c(O)oc2ccccc2c1=[NH+]Cc1ccccc1,C20418999_decoy,CP3A4,Decoy,0,-9.29615,-10.3,-3.66,-8.517017429824136
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1c(OC)ccc3ccccc13)N2,C20719631_decoy,CP3A4,Decoy,0,-10.7841,-10.61,-3.82,-9.312578088484884
CC(C)C[NH+](CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)CC(C)C,C20728926_decoy,CP3A4,Decoy,0,-10.036,-9.6,-3.92,-9.112752753514885
CCOc1ccccc1[C@H]1Nc2ccc(C(=O)NCC[NH+](CC)CC)cc2[C@@H]2C=CC[C@@H]12,C20748975_decoy,CP3A4,Decoy,0,-9.83409,-9.25,-3.03,-7.747406481508728
Cc1cccc(NC(=O)CN2CC[NH+]([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1C,C20807958_decoy,CP3A4,Decoy,0,-9.54196,-9.99,-1.5,-8.78009914757862
COc1ccc([C@@H](C)N(Cc2ccco2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1,C21264025_decoy,CP3A4,Decoy,0,-8.2814,-8.7,-4.29,-7.69001786645288
CCc1ccc([C@@H](CNC(=O)[C@@H](C)SCC(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1,C22870611_decoy,CP3A4,Decoy,0,-8.9785,-8.76,-3.47,-7.672741561397759
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C[NH2+]CC1CCCCC1,C06350321_decoy,CP3A4,Decoy,0,-9.71889,-8.18,-3.16,-7.993300129648689
C=C(C)CSc1nc(N2CC[NH+](CC(N)=O)CC2)c2c3c(sc2n1)CCCC3,C34756084_decoy,CP3A4,Decoy,0,-10.555,-7.58,-2.8,-7.963974765626652
C[C@@H](CSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)[C@H]1C(=O)CC(C)(C)C[C@@H]1N2)C[NH+](C)C,C35418848_decoy,CP3A4,Decoy,0,-11.0463,-7.76,-3.04,-9.144055795000826
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)[nH]/c2=N\C(=O)C[NH2+]Cc2ccco2)cc1C,C35667440_decoy,CP3A4,Decoy,0,-6.82878,-9.26,-1.56,-7.687113886391741
C=C[C@@](C)(O)C[NH+](Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1)CC(C)C,C35745796_decoy,CP3A4,Decoy,0,-8.30107,-8.47,-3.58,-7.864220491804823
CCC[C@H](O)C[NH+](Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CC1,C35746502_decoy,CP3A4,Decoy,0,-10.7506,-8.03,-1.56,-9.439715311885092
CCC[C@@H](O)C[NH+](Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CC1,C35746504_decoy,CP3A4,Decoy,0,-8.64648,-9.1,-3.58,-8.180265303565564
O=C(CCc1ccccc1)NCCCNc1[nH+]c2ccccc2n1C1CCCCC1,C35957503_decoy,CP3A4,Decoy,0,-8.54099,-9.73,-3.89,-8.10839406884386
C=C[C@](C)(O)C[NH+](Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1)C1CCCCC1,C36205790_decoy,CP3A4,Decoy,0,-10.2902,-8.88,-4.03,-8.129754518340041
C=C[C@@](C)(O)C[NH+](CCC(C)C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1,C36205855_decoy,CP3A4,Decoy,0,-10.9584,-8.15,-4.67,-9.273321229937231
C=C[C@](C)(O)C[NH+](CCC)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1,C36206473_decoy,CP3A4,Decoy,0,-9.42398,-8.7,-2.11,-7.98556828410861
CN1CCCc2cc([C@H](CNC(=O)NCc3cccc4ccccc34)[NH+]3CCCCC3)ccc21,C38517691_decoy,CP3A4,Decoy,0,-10.1858,-10.24,-3.12,-9.355518107656753
Cc1cccc(N[C@@H](c2ccccc2F)c2c(NC(=O)c3ccco3)sc3c2CCCC3)[nH+]1,C38547390_decoy,CP3A4,Decoy,0,-9.98753,-10.04,-5.47,-8.779003119477848
CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(C)cc2)c(NC(=O)c2ccco2)s1,C38547841_decoy,CP3A4,Decoy,0,-8.54494,-9.57,-3.13,-8.30107727562696
CCOC(=O)c1c(NC(=O)Cc2cccc(C)c2)sc2c1CC(C)(C)[NH2+]C2(C)C,C38806281_decoy,CP3A4,Decoy,0,-8.97769,-9.27,-4.82,-8.55290105650215
COCCNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)C[NH+]1Cc1ccc(Cl)cc1,C23360108_decoy,CP3A4,Decoy,0,-10.5986,-8.76,-2.8,-9.62941339544105
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N/N=C/C1=c2ccccc2=[NH+]C1,C39937986_decoy,CP3A4,Decoy,0,-8.85555,-9.85,-3.5,-8.144785955912866
C[C@@H](NC(=O)CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)c1ccc2c(c1)CCCC2,C39942501_decoy,CP3A4,Decoy,0,-9.47902,-9.47,-3.19,-7.770950392785831
COc1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCC(=O)Nc1ccc(C)cc1,C40734562_decoy,CP3A4,Decoy,0,-10.0862,-9.38,-2.72,-9.024179156896498
CCc1ccccc1NC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccccc1Sc1ccccc1,C46560504_decoy,CP3A4,Decoy,0,-8.08761,-9.87,-4.2,-8.298521236935652
CCOc1ccccc1[C@H]1N[C@@H](C[NH+]2CCCC[C@@H]2c2nc3ccccc3[nH]2)[C@H](C)O1,C39532503_decoy,CP3A4,Decoy,0,-8.58709,-9.73,-3.35,-7.903664421865471
CC[NH+]1CCN(c2ccc(NC(=O)CN[C@H](c3ccc(C)cc3)c3cccs3)cc2)CC1,C12516156_decoy,CP3A4,Decoy,0,-9.71435,-10.07,-4.76,-8.860123868677896
CCOc1ccccc1CN(C(=S)Nc1ccccc1OC)C1CC(C)(C)[NH2+]C(C)(C)C1,C05949499_decoy,CP3A4,Decoy,0,-9.17419,-9.09,-4.17,-9.003587006268127
CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)NCCC[NH+]1CCCC[C@@H]1C,C60021776_decoy,CP3A4,Decoy,0,-9.22738,-8.93,-4.52,-7.1016955060763385
CC1CC[NH+]([C@@H](C)CNC(=O)[C@H](NC(=O)Cc2ccc3ccccc3c2)C(C)C)CC1,C60156243_decoy,CP3A4,Decoy,0,-9.2642,-10.22,-1.25,-8.946461739574625
Cc1c(O)ccc2c1OC(=O)[C@@H](CCC(=O)NCCC1=c3cc(Cl)ccc3=[NH+]C1)[C@H]2C,C63486478_decoy,CP3A4,Decoy,0,-8.54574,-9.64,-1.32,-7.617446771446054
COc1ccc(OC)c(NC(=S)NCCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C)c1,C63663997_decoy,CP3A4,Decoy,0,-9.81275,-7.87,-3.7,-7.719752697039786
O=C(NCCC1=c2ccccc2=[NH+]C1)c1ccc2c(c1)O[C@@H](CCc1ccccc1)N2,C64968087_decoy,CP3A4,Decoy,0,-8.89857,-9.2,-3.57,-8.25925912101329
Cc1ccc(C(=O)/N=C(/NCCC2=c3ccccc3=[NH+]C2)Nc2ccccc2C)cc1,C65329868_decoy,CP3A4,Decoy,0,-8.83791,-9.93,-5.08,-8.694860092259212
CN(C)/C=N/C(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1,C03111077_decoy,CP3A4,Decoy,0,-7.4922,-6.99,-4.01,-6.661609264515812
C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc[nH+]c1N1CCCC1,C08733794_decoy,CP3A4,Decoy,0,-7.79348,-8.26,-2.8,-7.156925540569258
Cc1csc2nc(C[NH+](C)Cc3ccc([C@@H]4C[C@H]4C)o3)cc(=O)n12,C12682361_decoy,CP3A4,Decoy,0,-7.4482,-8.43,-1.92,-6.143704900780982
CC(C)CCN1C(=O)N(C(C)C)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2,C14540042_decoy,CP3A4,Decoy,0,-9.32915,-7.19,-1.63,-7.004388715695842
CCC[C@]12CN3C[C@](C)(C[NH+](C1)[C@H]3[C@H]1C(=O)N(C)[C@H]3C=CC(C)=C[C@@H]13)C2=O,C19333770_decoy,CP3A4,Decoy,0,-8.67002,-9.6,-1.32,-7.284440793464386
c1ccc(Cc2cn(CC3CC[NH+](C4CCOCC4)CC3)nn2)cc1,C19782379_decoy,CP3A4,Decoy,0,-8.64807,-9.16,-2.58,-7.48223623063915
Cc1noc([C@H](C)[NH+]2CCN([C@@H](C)c3ccccc3Cl)CC2)n1,C29692281_decoy,CP3A4,Decoy,0,-8.01573,-7.82,-1.62,-6.647048728438393
Cc1ccc(-c2nc(C[NH+]3CCN(Cc4csc(C)n4)CC3)co2)cc1,C32909675_decoy,CP3A4,Decoy,0,-8.65299,-8.43,-1.48,-7.019612375388596
CCC[NH+]1CCN(c2nc3sc(C)c(C)c3c(=O)n2CC)CC1,C34748285_decoy,CP3A4,Decoy,0,-7.84731,-6.27,-0.87,-5.608360778094112
c1ccc2c(c1)ncn2CC1CC[NH+](Cc2cn3ccccc3n2)CC1,C36708891_decoy,CP3A4,Decoy,0,-7.66864,-8.24,-2.36,-6.477926245079703
COc1ccccc1N(C[C@@H]1C=c2ccc(C)cc2=[NH+]C1=O)C(C)=O,C38905843_decoy,CP3A4,Decoy,0,-6.75962,-8.05,-2.88,-6.5951061706884335
Cc1ccc2c(c1)=C[C@@H](CN(Cc1cccnc1)C(=O)C(C)(C)C)C(=O)[NH+]=2,C39016731_decoy,CP3A4,Decoy,0,-7.6083,-8.81,-0.75,-7.336755464568947
Cc1ccc2c(c1)=C[C@H](CN(Cc1cccnc1)C(=O)C(C)(C)C)C(=O)[NH+]=2,C39016732_decoy,CP3A4,Decoy,0,-7.80578,-8.75,-3.18,-7.083698212935818
Cc1ccc2c(c1)=C[C@@H](CN(CC(C)C)C(=O)c1ccco1)C(=O)[NH+]=2,C39016787_decoy,CP3A4,Decoy,0,-6.79244,-8.81,-3.89,-6.4015122860366
COc1ccc2c(c1)=[NH+]CC=2/C=C1/SC(=S)N(Cc2ccco2)C1=O,C39276374_decoy,CP3A4,Decoy,0,-7.88513,-7.83,-1.51,-5.939412708574517
O=C([C@H]1CCOC1)N1CCC2=C(C1)[C@H](c1ccc(C(F)(F)F)cc1)[NH+]=N2,C39394483_decoy,CP3A4,Decoy,0,-7.22558,-9.34,-4.13,-6.5867320661011455
COc1ccccc1[C@@H]1[C@@H]2N=C3C=CC=C[C@H]3[C@@H]2CC[NH+]1C[C@@H]1C=CN=N1,C39437864_decoy,CP3A4,Decoy,0,-8.69971,-8.48,-4.55,-7.41474612056833
Cc1cccc2c1=[NH+]C(=O)[C@H](CN(Cc1ccco1)C(=O)c1ccccc1)C=2,C39712021_decoy,CP3A4,Decoy,0,-7.83994,-8.13,-2.23,-6.970648384296844
Cc1ccccc1-n1cnnc1SCC(=O)C1=c2ccccc2=[NH+]C1,C39747029_decoy,CP3A4,Decoy,0,-7.2846,-10.08,-3.1,-7.00579957392582
Cc1ccc2c(c1)=C[C@@H](CN(C)C(=O)COc1ccccc1)C(=O)[NH+]=2,C39928338_decoy,CP3A4,Decoy,0,-7.71019,-8.11,-2.34,-6.3643633941590165
Cc1cccc2c1=[NH+]C(=O)[C@@H](CN(C)C(=O)COc1ccccc1)C=2,C39928340_decoy,CP3A4,Decoy,0,-7.29498,-9.55,-3.26,-7.709591684974536
C[NH+](C)CCN1CCN(C(=O)c2cccc(C#N)c2)c2ccccc21,C41348216_decoy,CP3A4,Decoy,0,-6.95437,-7.07,-3.85,-5.592263685059291
O=C(c1csc(-c2ccsc2)n1)N1CC[NH+](Cc2ccco2)CC1,C45931771_decoy,CP3A4,Decoy,0,-8.0624,-7.55,-2.27,-5.9580163419004935
COc1ccccc1S(=O)(=O)N1c2ccc(C)cc2[C@@H]2C[NH+](C)CC[C@@H]21,C47213772_decoy,CP3A4,Decoy,0,-8.44471,-9.55,-2.03,-7.431887732950324
Cc1ccc(C)c(C[NH+]2CCC(c3nnc(-c4ccco4)o3)CC2)c1,C49377303_decoy,CP3A4,Decoy,0,-8.3816,-9.15,-2.75,-6.57157576321586
CCOC(=O)[C@@H]1CCCN(C(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)C1,C49971433_decoy,CP3A4,Decoy,0,-8.49153,-8.42,-1.55,-6.616458108121189
Cc1nn2c(=O)cc(C[NH+](C)[C@H](C)c3ccccc3Cl)nc2s1,C53236449_decoy,CP3A4,Decoy,0,-7.22861,-9.35,-2.92,-6.9057410713488006
C[C@H](c1nc(C2CC2)no1)[NH+]1CCC(c2nc3ccccc3s2)CC1,C51588793_decoy,CP3A4,Decoy,0,-9.18436,-8.19,-2.94,-7.087912029279501
CCc1nnsc1C(=O)N(C)C1CC[NH+](C2CCC(C)CC2)CC1,C61293334_decoy,CP3A4,Decoy,0,-9.3503,-7.97,-1.66,-7.897201491377727
CC1CCC([NH+]2CCC(N(C)C(=O)c3cn4ccccc4n3)CC2)CC1,C61295097_decoy,CP3A4,Decoy,0,-7.7042,-7.17,-2.22,-6.219253965639952
CN1CC(=O)N2[C@H](CCc3ccccc3)[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O,C63139341_decoy,CP3A4,Decoy,0,-8.16201,-8.77,-2.37,-6.626022175804196
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)CC1,C63288816_decoy,CP3A4,Decoy,0,-7.16762,-7.17,-2.26,-6.506202894857323
COc1ccc2c(c1)=C1CN(S(=O)(=O)c3cccs3)CC[C@H]1[NH+]=2,C63294725_decoy,CP3A4,Decoy,0,-8.30012,-9.29,-2.89,-6.795891190495802
COc1ccc(/C=C(\C#N)C(=O)C2=c3ccc(F)cc3=[NH+]C2)c(OC)c1,C64365091_decoy,CP3A4,Decoy,0,-7.544,-7.89,-4.29,-6.319651962092834
Cc1ccc(/C=C(/C#N)C(=O)N(C)C2CC[NH+](C3CCOCC3)CC2)cc1,C65174263_decoy,CP3A4,Decoy,0,-8.07086,-8.04,-1.72,-6.785701112291761
Cc1nc(CC[C@@H](C)N2CC[NH+](C)CC2)n(-c2ccc(C)c(C)c2)n1,C65381036_decoy,CP3A4,Decoy,0,-7.90998,-7.59,-3.96,-6.354113858161086
Cc1nn(C(C)C)c(C)c1CN1CCN(c2[nH+]ccc3ccccc23)CC1,C65406783_decoy,CP3A4,Decoy,0,-8.11461,-8.86,-3.88,-7.565530818692156
C[NH+](C)CCN(C(=O)c1cc2ccccc2oc1=O)C1CCCCC1,C65746154_decoy,CP3A4,Decoy,0,-7.43164,-8.21,-4.03,-6.843464470243843
Cn1c(-c2ccco2)nn(C[NH+]2CC3C[C@@H]4CC2C[C@H](C3)C4)c1=S,C65944361_decoy,CP3A4,Decoy,0,-7.98134,-8.15,-2.71,-6.479062252113442
CCc1ccc(S(=O)(=O)N(C)C2CC[NH+](C3CCOCC3)CC2)s1,C66103464_decoy,CP3A4,Decoy,0,-8.6823,-7.11,-3.3,-6.471069184047586
C[C@H]1CN(C[C@@H]2CCC[NH+]2Cc2cc(F)cc3c2OCOC3)C[C@H](C)O1,C66377899_decoy,CP3A4,Decoy,0,-8.57149,-8.26,-3.89,-6.619370816827587
C[C@@H](C#N)C[NH+](C)Cc1nc(-c2cccc(Br)c2)no1,C66469778_decoy,CP3A4,Decoy,0,-7.49099,-5.97,-3.18,-5.966212110969802
CC[NH+](Cn1nc(-c2ccco2)n(C)c1=S)[C@H]1CCCC[C@@H]1C,C66793735_decoy,CP3A4,Decoy,0,-7.56575,-7.91,-2.51,-6.509431726141545
C[NH+](C)C[C@@H]1CCCCN1c1nc(-c2ccncc2)nc2c1CCC2,C66810857_decoy,CP3A4,Decoy,0,-6.73378,-8.4,-2.47,-5.995361089474671
CN(Cc1cn2ccccc2[nH+]1)[C@H](c1ccc(F)cc1)c1ncccn1,C66881751_decoy,CP3A4,Decoy,0,-6.66746,-8.96,-3.71,-6.532280531898693
Cc1ccc(-c2nn(CN3CC[NH+](CC(C)C)CC3)c(=S)o2)cc1,C42912397_decoy,CP3A4,Decoy,0,-7.48262,-7.35,-2.28,-6.335763371057738
C[NH+](C)[C@@H]1Cc2ccccc2N(C(=O)Cc2noc3ccccc23)C1,C67203736_decoy,CP3A4,Decoy,0,-7.03869,-10.47,-3.8,-6.649875826387193
CC[C@H](C(=O)N1C[C@@H]([NH+](C)C)Cc2ccccc21)c1c(C)noc1C,C67209291_decoy,CP3A4,Decoy,0,-7.5173,-7.83,-5.12,-6.256906832236316
C[NH+](C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2cccc(C#N)c2)C1,C67244489_decoy,CP3A4,Decoy,0,-7.57748,-8.87,-2.74,-6.226460166482328
C[NH+](C)[C@H]1Cc2ccccc2N(S(=O)(=O)Cc2cccc(C#N)c2)C1,C67405259_decoy,CP3A4,Decoy,0,-8.15318,-8.81,-3.36,-7.198994464263457
Fc1ccc(N2CC[NH+](Cn3nc4ccccn4c3=S)CC2)cc1,C06998463_decoy,CP3A4,Decoy,0,-7.5956,-7.75,-1.5,-5.898811903180431
Cn1cc(C[NH+]2CC[C@]3(CCCN(CC4CCCCC4)C3=O)C2)cn1,C11818737_decoy,CP3A4,Decoy,0,-8.81668,-10.09,-4.2,-7.906955499447391
C=Cn1ncc(C[NH+]2CCc3onc(-c4ccccc4F)c3C2)c1C,C12191773_decoy,CP3A4,Decoy,0,-7.51166,-8.8,-3.81,-6.957018922828764
Cn1cnn(C[NH+](C)Cc2ccccc2N2CCCCC2)c1=S,C14215314_decoy,CP3A4,Decoy,0,-6.55883,-7.39,-1.59,-6.079315069270415
CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH+](C)C)C2,C14535904_decoy,CP3A4,Decoy,0,-7.49054,-6.95,-2.3,-6.262272210708182
CC(C)C[NH+](C)[C@H]1CCc2c(c(C(=O)N3CCCC3)nn2C)C1,C14742154_decoy,CP3A4,Decoy,0,-7.65143,-7.2,-1.72,-6.8177294194224505
C[NH+]1CCCN(c2cnn(CCc3ccccc3)c(=O)c2)CC1,C20599411_decoy,CP3A4,Decoy,0,-7.17463,-7.14,-5.22,-5.565364722739685
Cc1ccc2c(C[NH+]3CCC[C@H]3C(=O)N(C)C)cc(=O)oc2c1C,C27566366_decoy,CP3A4,Decoy,0,-7.32128,-8.16,-1.21,-6.240494820927053
Cc1ccc(Cn2cccc/c2=[NH+]\C(=O)[C@@H]2COCCO2)cc1,C30597833_decoy,CP3A4,Decoy,0,-7.59909,-7.46,-1.72,-6.009043507046553
CC(C)c1ccc(N2C[C@H](C(=O)N(C)[C@H]3CC[NH+](C)C3)CC2=O)cc1,C34917722_decoy,CP3A4,Decoy,0,-7.23418,-7.79,-0.87,-5.926278912336501
CN(C(=O)[C@H]1CC(=O)N(C2CCCCC2)C1)C1CC[NH+](C)CC1,C34919137_decoy,CP3A4,Decoy,0,-7.83783,-9.01,-3.59,-7.266781053329135
CCCC[NH+]1CC(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21,C36080488_decoy,CP3A4,Decoy,0,-7.0296,-8.78,-3.29,-6.127387866572138
Cc1ccc2c(c1)=C[C@@H](CN(C(=O)c1ccncc1)C(C)C)C(=O)[NH+]=2,C38938655_decoy,CP3A4,Decoy,0,-8.09354,-9.23,-3.37,-7.392519481414522
COc1ccc2c(c1)=[NH+]C(=O)[C@H](CN(C)C(=O)c1ccccc1F)C=2,C38958953_decoy,CP3A4,Decoy,0,-6.95678,-9.13,-2.79,-6.80514927597469
COc1ccc2c(c1)=C[C@@H](CN(C)C(=O)c1ccccc1)C(=O)[NH+]=2,C38963655_decoy,CP3A4,Decoy,0,-7.11979,-8.66,-1.06,-6.80524246241989
CCCN(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)C(=O)c1ccncc1,C38966195_decoy,CP3A4,Decoy,0,-7.87061,-7.75,-1.62,-6.700106289624122
CC(=O)N(Cc1ccco1)C[C@H]1C=c2cccc(C)c2=[NH+]C1=O,C38999687_decoy,CP3A4,Decoy,0,-6.74912,-7.67,-2.0,-5.987782884737008
CS(=O)(=O)N(Cc1ccccc1)C[C@@H]1C=c2ccccc2=[NH+]C1=O,C39016477_decoy,CP3A4,Decoy,0,-7.85068,-7.47,-2.4,-6.35099624213614
CS(=O)(=O)N(Cc1ccccc1)C[C@H]1C=c2ccccc2=[NH+]C1=O,C39016478_decoy,CP3A4,Decoy,0,-6.92231,-8.35,-2.36,-6.096828067349024
CSC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(C)C(=O)N2CC(C)C,C14538282_decoy,CP3A4,Decoy,0,-8.51873,-6.4,-1.47,-6.337020138320327
C[NH+](C[C@@H]1COCCO1)C[C@@H]1C=NN=C1c1ccc(F)cc1F,C39364672_decoy,CP3A4,Decoy,0,-6.87752,-7.83,-1.62,-6.366480316273406
C1=N[C@@H]2C(=N1)CC[NH+](CCCc1ccco1)[C@@H]2c1ccccn1,C39468281_decoy,CP3A4,Decoy,0,-6.87165,-7.94,-2.08,-5.76747950765882
C[C@@H]1Cc2nnc(SCC(=O)C3=[NH+]C=CC3)n2-c2ccccc21,C39785813_decoy,CP3A4,Decoy,0,-7.6803,-8.38,-1.51,-6.734538588942895
Cc1ccc(-c2cnc(C[NH+](C)[C@H]3CCS(=O)(=O)C3)o2)cc1,C41392750_decoy,CP3A4,Decoy,0,-7.01371,-7.59,-3.6,-5.290332722580743
CN(C)S(=O)(=O)c1ccc(C[NH+]2CCC[C@H]2c2ccsc2)o1,C44977654_decoy,CP3A4,Decoy,0,-9.15334,-7.56,-2.34,-6.558272409155199
CCc1nn2c(=O)cc(C[NH+](C)C3CCC(C)CC3)nc2s1,C50274132_decoy,CP3A4,Decoy,0,-6.72205,-8.23,-2.08,-6.103410976843254
Cc1ccc(N2C(=O)C[C@H]([NH+](Cc3ccco3)C3CC3)C2=O)cc1,C44829793_decoy,CP3A4,Decoy,0,-6.89523,-7.75,-2.93,-6.062798613363214
Cc1csc2[nH+]c(CN3CCC[C@@H]3c3cccn3C)cc(=O)n12,C13128349_decoy,CP3A4,Decoy,0,-7.91068,-7.32,-3.01,-5.922119510935794
Cc1[nH+]c(SCC(=O)N2CCCC2=O)n(C2CCCCC2)c1C,C60722078_decoy,CP3A4,Decoy,0,-7.74949,-8.39,-3.56,-6.591394173335863
CC1CCC([NH+]2CCC(N(C)C(=O)/C=C/c3cnccn3)CC2)CC1,C61290907_decoy,CP3A4,Decoy,0,-8.39933,-7.84,-1.33,-6.427494606913156
C/[NH+]=C1\SC[C@@H](c2ccccc2OC)N1/N=C/C1=NC=CC1,C63253320_decoy,CP3A4,Decoy,0,-6.65943,-6.77,-3.17,-5.358222494812717
C[C@H](OC(=O)C1=NC=C(Cl)C1)C(=O)C1=c2ccccc2=[NH+]C1,C40001282_decoy,CP3A4,Decoy,0,-6.97577,-8.2,-2.01,-6.144111953636813
O=C1OCCN1CC[C@H]1N=C(C2=c3ccccc3=[NH+]C2)CS1,C63963143_decoy,CP3A4,Decoy,0,-7.89168,-7.87,-2.32,-6.167967040870557
CCCC(=O)N1CCCN([C@@H](C)C(=O)C2=c3ccccc3=[NH+]C2)CC1,C63964944_decoy,CP3A4,Decoy,0,-7.84475,-7.47,-3.3,-6.531638229348698
COC(=O)[C@@H]1CCCCN1C(=O)CCC1=c2ccccc2=[NH+]C1,C64202548_decoy,CP3A4,Decoy,0,-6.52588,-7.1,-2.53,-5.82877130856797
Cc1ccc(-n2nnc(CN3CC[NH+](C(C)C)CC3)c2C)cc1,C65239682_decoy,CP3A4,Decoy,0,-7.83137,-7.98,-4.69,-5.730427751382809
Cc1ccc([C@@H]2[NH+]=NC3=C2CN(S(=O)(=O)C2CC2)CC3)cc1,C65268422_decoy,CP3A4,Decoy,0,-7.78276,-8.02,-2.24,-6.408689452478165
O=C([C@@H]1C=C(C2CC2)N=N1)N1CCCC[C@H]1CC[NH+]1CCCC1,C65288747_decoy,CP3A4,Decoy,0,-7.57919,-6.86,-2.07,-5.919631280468936
CCc1c(C)sc2ncnc(N3CC[C@@H](n4cc[nH+]c4)C3)c12,C65369721_decoy,CP3A4,Decoy,0,-7.73473,-6.55,-2.7,-5.323915368886362
Cc1noc(C)c1[C@@H]1CCC[NH+]1Cc1cccn1-c1nccs1,C65422071_decoy,CP3A4,Decoy,0,-7.68398,-6.83,-3.42,-6.21310466072645
C[NH+]1CCCC[C@@H]1CCC(=O)N1CCN(C(=O)C(C)(C)C)CC1,C65432189_decoy,CP3A4,Decoy,0,-7.28632,-6.9,-3.02,-7.948649894932421
Cc1ccc(-c2cc(CN3CCn4c([nH+]c(C)c4C)C3)on2)cc1,C65474352_decoy,CP3A4,Decoy,0,-7.51851,-8.29,-3.86,-6.064202127187858
C[C@H]1CO[C@H](c2ccccc2)CN1Cc1cc(=O)n2ccsc2[nH+]1,C66853141_decoy,CP3A4,Decoy,0,-7.85435,-7.65,-0.45,-6.439962492223426
C[C@H]1C[C@H](CC(=O)N2CCN(C(=O)C[NH+](C)C)CC2)CC(C)(C)C1,C67150874_decoy,CP3A4,Decoy,0,-7.87996,-7.58,-4.6,-6.430685839864064
C[NH+](C)[C@H]1Cc2ccccc2N(C(=O)/C=C/c2cnccn2)C1,C67203995_decoy,CP3A4,Decoy,0,-6.59718,-8.3,-0.86,-5.584280589971554
CC(C)S(=O)(=O)[C@@H](C)C(=O)N1C[C@H]([NH+](C)C)Cc2ccccc21,C67204595_decoy,CP3A4,Decoy,0,-6.46298,-7.21,-3.52,-5.90159704770647
Cc1nn(C)c(C)c1[C@@H](C)C(=O)N1C[C@@H]([NH+](C)C)Cc2ccccc21,C67205631_decoy,CP3A4,Decoy,0,-7.52574,-8.01,-1.4,-6.696599848952091
CC(C)CN1C[C@H](C(=O)N2C[C@@H]([NH+](C)C)Cc3ccccc32)CC1=O,C67209791_decoy,CP3A4,Decoy,0,-7.29809,-8.62,-2.27,-6.743537564617698
CC(C)C(=O)N1CCN(C(=O)[C@@H](C(C)C)[NH+]2CCCCC2)CC1,C67290428_decoy,CP3A4,Decoy,0,-7.53576,-7.55,-4.05,-6.637448994321437
CCN(CC)C(=O)[C@H]1CCC[NH+]1CC(=O)N1C[C@H](C)C[C@H](C)C1,C67652449_decoy,CP3A4,Decoy,0,-7.23548,-7.35,-1.77,-6.243829868157896
CC(C)=NOC(=S)Nc1ccccc1,C04015174_decoy,CP3A4,Decoy,0,-4.96394,-5.36,-2.87,-4.01860805444752
CCCSc1nc(CCC)cc(=O)[nH]1,C05154751_decoy,CP3A4,Decoy,0,-5.7923,-4.97,-1.31,-3.807752805756204
CCC[C@@H](C)CNc1ccc(OC)nc1,C20562926_decoy,CP3A4,Decoy,0,-6.00645,-5.48,-4.64,-4.95483965113158
COC[C@@H](C)NC(=O)CCC1CCCCC1,C02734742_decoy,CP3A4,Decoy,0,-6.18514,-5.49,-3.04,-5.193499226223768
Cc1cc(C)c(C#N)c(NCCC(C)C)n1,C35121520_decoy,CP3A4,Decoy,0,-5.72971,-5.84,-2.5,-4.933122404324065
CCCCCCc1c(C)nc(CC)[nH]c1=O,C35287821_decoy,CP3A4,Decoy,0,-5.71603,-5.62,-1.92,-5.043667029082684
C[C@@H](C#N)CNc1ccccc1OC(F)F,C36985027_decoy,CP3A4,Decoy,0,-5.03008,-6.05,-4.3,-4.2837235647386365
CCOc1ncccc1NCCC(C)C,C37026105_decoy,CP3A4,Decoy,0,-5.47206,-4.91,-2.51,-4.418139867055793
COc1c(C)ccc(NCc2ccco2)c1C,C37125742_decoy,CP3A4,Decoy,0,-6.00228,-6.93,-1.82,-5.5824947202418445
CCn1cc(N[C@H](C)C2CC2)ccc1=O,C37773652_decoy,CP3A4,Decoy,0,-5.69875,-6.52,-1.63,-4.761585757374652
Cc1cc(C)c(C#N)c(NCCCC(C)C)n1,C37984147_decoy,CP3A4,Decoy,0,-6.05142,-5.99,-3.36,-5.377926223967739
CCCc1cc(N[C@@H](C)C(C)C)ncn1,C40765594_decoy,CP3A4,Decoy,0,-5.37613,-5.77,-1.4,-4.173062106130846
Cc1cc(C)c(CO)c(OCCC(C)C)n1,C40883346_decoy,CP3A4,Decoy,0,-5.82859,-6.46,-2.81,-4.754438446274794
CCCn1nc(C(C)(C)C)c(CO)c1Cl,C40927332_decoy,CP3A4,Decoy,0,-6.78856,-5.53,-2.48,-5.188809649249489
CCCn1cc(NCC(C)(C)C)ccc1=O,C41051424_decoy,CP3A4,Decoy,0,-6.29809,-6.91,-2.65,-4.943917416908357
CCCOc1c(C)cccc1/C(C)=N/O,C41216059_decoy,CP3A4,Decoy,0,-5.66453,-6.87,-1.37,-4.642817467275273
CC[C@H](C)[C@@H](C)Nc1ncnc2ccsc12,C42417227_decoy,CP3A4,Decoy,0,-7.30819,-5.84,-1.9,-5.093463803027505
CCCCCCc1ccc(C#N)c(=O)[nH]1,C44126040_decoy,CP3A4,Decoy,0,-5.63361,-5.8,-1.34,-5.134935328836439
CCC[C@@H](O)[C@H](CC)N1CCO[C@H](CC)C1,C44132579_decoy,CP3A4,Decoy,0,-6.04281,-5.14,-1.85,-5.060447875070593
CCCC/N=C1/NC(=O)[C@H](CCCC)S1,C44176165_decoy,CP3A4,Decoy,0,-6.97149,-5.03,-2.27,-4.355154596640893
CCC[C@@H](C#N)C(=O)NC(C)(C)CC,C44808650_decoy,CP3A4,Decoy,0,-5.29399,-5.33,-3.9,-4.575440968115948
CC(C)[C@H](C)NC(=O)[C@@H](C#N)C(C)C,C44814493_decoy,CP3A4,Decoy,0,-5.19747,-5.47,-0.97,-4.440132849769079
COCC[C@H](C)Nc1ccccc1OC,C45017369_decoy,CP3A4,Decoy,0,-5.46243,-5.33,-1.92,-4.623178863542728
COCC[C@H](C)Nc1ccc(F)cc1OC,C45038434_decoy,CP3A4,Decoy,0,-5.55405,-6.01,-1.78,-5.5729023709215335
CCN[C@](C)(C#N)COc1c(C)cccc1C,C45209979_decoy,CP3A4,Decoy,0,-5.88726,-6.83,-1.49,-5.258690117949145
CN[C@](C)(C#N)CCCOC1CCCCC1,C45326452_decoy,CP3A4,Decoy,0,-6.40143,-6.31,-6.45,-5.39854985018827
CCCN[C@H](C#N)COc1cccc(C)c1C,C45327553_decoy,CP3A4,Decoy,0,-5.87818,-5.93,-2.71,-6.061924610507509
CN[C@@H](C#N)COc1cc(C)ccc1C(C)C,C45327787_decoy,CP3A4,Decoy,0,-5.96657,-6.54,-1.31,-5.644082295172272
CCN[C@@H](C#N)COc1cc(C)cc(C)c1C,C45329661_decoy,CP3A4,Decoy,0,-6.23365,-6.79,-1.94,-4.853842082419993
COCCNC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C,C48332846_decoy,CP3A4,Decoy,0,-5.777,-5.1,-2.04,-4.514256160331518
CCC[C@@H](C)Nc1snc(Cl)c1C#N,C48554651_decoy,CP3A4,Decoy,0,-6.84119,-6.18,-1.94,-6.277150115506183
CN[C@](C)(C#N)CN(C)c1cc(C)cc(C)c1,C49989071_decoy,CP3A4,Decoy,0,-6.03348,-6.34,-3.59,-5.017242752931565
CCN[C@](C)(C#N)CN(C)c1cccc(C)c1,C49989408_decoy,CP3A4,Decoy,0,-6.11695,-6.55,-2.35,-5.276977265629149
CCCNc1nc([C@H](C)CC)ccc1C#N,C50871672_decoy,CP3A4,Decoy,0,-5.35773,-7.15,-3.89,-4.957964791463264
CCOC(=O)[C@@]1(O)CCCC[C@@H]1C(C)(C)C,C50976130_decoy,CP3A4,Decoy,0,-5.96863,-5.57,-2.12,-4.734641504352728
C=CCSc1nc2ccc(OCC)cc2[nH]1,C04893801_decoy,CP3A4,Decoy,0,-6.75967,-5.1,-3.84,-4.537160970817755
CC[C@](C)(C[NH+]1CCCCCCC1)C(=O)[O-],C51287243_decoy,CP3A4,Decoy,0,-5.27205,-6.1,-0.7,-4.375597169737794
C#CCN[C@]1(C(=O)OCC)CCCC[C@@H]1C,C51965476_decoy,CP3A4,Decoy,0,-5.77372,-5.79,-3.18,-4.666772507646927
CC[C@H](C(=O)OC)[C@](C)(O)CC(C)C,C52251316_decoy,CP3A4,Decoy,0,-5.30736,-5.26,-2.74,-4.542559043144234
CC[C@H](Nc1cccc(C#N)c1)c1ccco1,C54082846_decoy,CP3A4,Decoy,0,-5.9557,-7.02,-2.83,-4.896821633118155
CC(C)Oc1cccc(CNC[C@@H](C)C#N)c1,C54181684_decoy,CP3A4,Decoy,0,-5.93355,-6.36,-2.92,-5.173141261590541
CCOC(=O)CC1(O)CCC(C(C)C)CC1,C54557757_decoy,CP3A4,Decoy,0,-6.35461,-5.83,-1.4,-4.923092730145103
CC(C)CCC[C@H](C)NC(=O)c1ccco1,C42140405_decoy,CP3A4,Decoy,0,-5.57614,-5.78,-4.42,-4.5638733586109925
CCOc1ccccc1NCc1cscn1,C40420361_decoy,CP3A4,Decoy,0,-6.37791,-5.38,-2.16,-4.690612722694556
CCCC/C(C)=N/NC(=O)C(C)(C)C,C59915585_decoy,CP3A4,Decoy,0,-5.41145,-5.88,-2.03,-4.0033394293128
CCCc1nc(NCC)c2ccsc2n1,C50841515_decoy,CP3A4,Decoy,0,-6.8503,-5.17,-2.42,-5.237210008146417
CC[C@H]1CCCC[C@H]1OCC[C@@H](C#N)NC,C62442539_decoy,CP3A4,Decoy,0,-6.38686,-5.5,-3.06,-5.061128484297544
CCCC1CC[NH+]([C@@H](CC)CC(=O)[O-])CC1,C62753082_decoy,CP3A4,Decoy,0,-5.86461,-5.48,-2.41,-4.86099851341778
CC(C)CCCNC(=O)C1(C#N)CCCC1,C63240324_decoy,CP3A4,Decoy,0,-5.78604,-5.63,-3.83,-5.282421566680961
CCC/C=C/C(=O)Nc1ccc(CC#N)cc1,C63665803_decoy,CP3A4,Decoy,0,-6.46644,-7.2,-2.34,-4.628461279725973
Cc1cc(C)c(C)c(OCC[NH+](C)C)c1,C04907460_decoy,CP3A4,Decoy,0,-5.21791,-5.15,-2.1,-4.544968891701581
CCCC[C@H](C(C)C)[NH+]1CCOCC1,C05713492_decoy,CP3A4,Decoy,0,-5.27496,-4.87,-1.43,-4.576277880401855
C=C(C)CN(CC)C1CC[NH+](C)CC1,C19635825_decoy,CP3A4,Decoy,0,-5.66535,-4.74,-1.46,-4.100909537860809
CCCN1CCC([NH+](C)C2CCCCC2)CC1,C19636938_decoy,CP3A4,Decoy,0,-6.62454,-5.92,-1.43,-5.392279970113378
CC[C@H]1CC[C@H](C#N)[C@H]([NH+](C)Cc2ccsc2)C1,C35719190_decoy,CP3A4,Decoy,0,-7.76322,-7.24,-1.34,-6.102724379903131
CCC(CC)[NH+](C)[C@H]1CCCC[C@@H]1C#N,C36789082_decoy,CP3A4,Decoy,0,-5.82092,-5.57,-1.86,-4.812641962817299
CC[C@@H](C)[NH+](C)Cc1nc(CCl)cs1,C37110688_decoy,CP3A4,Decoy,0,-6.80248,-4.43,-1.49,-4.493685267284304
CC[NH+](C)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N,C37146942_decoy,CP3A4,Decoy,0,-6.0933,-5.81,-1.98,-4.7935940890802415
CCC[C@H]1CC[C@H](C#N)[C@H]([NH+](C)C2CC2)C1,C37146995_decoy,CP3A4,Decoy,0,-6.14806,-7.13,-3.15,-5.584041144919211
CC[C@H](C)C[NH+](C)[C@@H]1CCCC[C@@H]1C#N,C37173127_decoy,CP3A4,Decoy,0,-5.6885,-6.46,-0.54,-4.712089133098277
CCCCC[NH+](C)[C@H]1CCCCCC1=O,C37661088_decoy,CP3A4,Decoy,0,-6.12065,-5.95,-1.87,-4.961097053260088
CC[NH+](C1CCCCC1)[C@H]1CCC[C@@H]1C#N,C35250533_decoy,CP3A4,Decoy,0,-6.1521,-6.04,-2.29,-4.644448467397075
CCC[NH+](C1CC1)[C@H]1CCCCCC1=O,C37661068_decoy,CP3A4,Decoy,0,-5.56119,-5.06,-0.99,-4.424983951394993
CCCCC1=C(C)C[C@@H](C[NH+](C)C)C1=O,C39105791_decoy,CP3A4,Decoy,0,-5.54045,-5.34,-2.5,-4.662639878295078
O=C(/C=C/C1=c2ccccc2=[NH+]C1)c1cccs1,C39703108_decoy,CP3A4,Decoy,0,-7.96263,-6.82,-2.07,-5.346741093397173
C1CCCN(CC[NH+]2CCCCCC2)CC1,C41244931_decoy,CP3A4,Decoy,0,-6.44099,-5.98,-1.61,-4.896483086350471
N#C[C@H]1CCCC[C@H]1[NH+](Cc1ccsc1)C1CC1,C42468172_decoy,CP3A4,Decoy,0,-7.42881,-6.23,-3.51,-5.504834551810901
CC(C)C[NH+](C1CC1)[C@@H]1CCCC[C@@H]1C#N,C42557075_decoy,CP3A4,Decoy,0,-6.10609,-5.57,-1.16,-4.732256607612297
CCC1CCC(C[NH+]2CCC(=O)C2)CC1,C44994748_decoy,CP3A4,Decoy,0,-6.46864,-6.79,-1.28,-4.887947296682739
C[C@H]1CC[C@H](C#N)[C@H]([NH+](C)CC(C)(C)C)C1,C45073552_decoy,CP3A4,Decoy,0,-5.78298,-5.48,-2.07,-4.5758926708084005
C[C@H]1CC[C@@H](C#N)[C@H]([NH+](C)CC(C)(C)C)C1,C45073554_decoy,CP3A4,Decoy,0,-6.06365,-5.55,-0.46,-4.525941382755125
CC(=O)CCC[NH+]1CCC[C@H]1C1CCCC1,C45084979_decoy,CP3A4,Decoy,0,-6.51931,-6.12,-1.99,-4.950162234996863
C[C@H]1CCC[C@@H]([NH+](C)CCCCC#N)C1,C49579454_decoy,CP3A4,Decoy,0,-6.28973,-5.31,-2.19,-4.685465421889543
CCCC1CCC([NH+]2CCC(=O)C[C@@H]2C)CC1,C49714141_decoy,CP3A4,Decoy,0,-6.61921,-7.54,-0.85,-5.633297291355905
CC(=O)CCCC[NH+]1CCC[C@H](C)[C@H]1C,C50565770_decoy,CP3A4,Decoy,0,-5.97405,-5.55,-0.76,-4.999218445008702
CC[C@](C)(C=O)C[NH+]1C[C@@H](C)C[C@H](C)C1,C51175149_decoy,CP3A4,Decoy,0,-5.74607,-5.69,-2.63,-4.661039103960518
CCC(C=O)(CC)C[NH+]1CCCCCC1,C51175465_decoy,CP3A4,Decoy,0,-5.87815,-5.07,-3.67,-4.991525843493284
CC[C@](C)(C=O)C[NH+](C)C1CCCC1,C51176549_decoy,CP3A4,Decoy,0,-5.51553,-4.77,-1.52,-4.267829965597116
CCC(C=O)(CC)C[NH+]1CC[C@@H](C)C[C@@H]1C,C51748395_decoy,CP3A4,Decoy,0,-6.02844,-6.04,-1.34,-5.173857796262717
CC[C@H](C1CCCCC1)[NH+]1CCC(=O)C[C@@H]1C,C52340502_decoy,CP3A4,Decoy,0,-6.49572,-7.52,-1.66,-5.179105353295527
c1cc(C[NH+](C[C@H]2CCCCO2)C2CC2)cs1,C53426411_decoy,CP3A4,Decoy,0,-7.08254,-5.58,-0.75,-5.230962781210364
C[C@H]1CCC[NH+]1C[C@@H]1C[C@H](C(C)(C)C)CCC1=O,C53924586_decoy,CP3A4,Decoy,0,-6.77323,-6.34,-1.21,-5.0323862852346775
CC[NH+](C[C@H]1C[C@H](C)CCC1=O)C(C)C,C53926409_decoy,CP3A4,Decoy,0,-6.0882,-5.34,-3.08,-4.811586139838515
C[C@H]1CCC(=O)[C@H](C[NH+](C)C2CCCC2)C1,C53926468_decoy,CP3A4,Decoy,0,-6.51105,-5.96,-1.17,-5.141265469452831
CC[C@@H]1CCC(=O)[C@H](C[NH+](C)C2CCCC2)C1,C53926474_decoy,CP3A4,Decoy,0,-6.88084,-6.47,-0.88,-5.085639944806626
CC[C@H]1CCC(=O)[C@@H](C[NH+](C)CC(C)C)C1,C53926520_decoy,CP3A4,Decoy,0,-6.06786,-5.65,-3.05,-5.145128487300199
C[C@@H]1CCC(=O)[C@@H](C[NH+](C)C2CCCCCC2)C1,C53927584_decoy,CP3A4,Decoy,0,-7.29231,-6.67,-2.47,-5.407592283216049
CC(C)C[NH+](C[C@H]1C[C@@H](C)CCC1=O)C1CC1,C53928991_decoy,CP3A4,Decoy,0,-6.39772,-7.21,-1.19,-5.75832411128538
C#C[C@@H](C[NH+]1CCCCC1)N1CCCCC1,C20033145_decoy,CP3A4,Decoy,0,-6.36005,-5.51,-2.24,-4.625901969020381
Cc1ccc(C(=O)[C@@H](C)[NH+]2CCCCC2)cc1,C03611085_decoy,CP3A4,Decoy,0,-5.7537,-6.79,-2.85,-5.400617207418502
C[NH+](C[C@H]1CCCCO1)C1CCCCC1,C58874084_decoy,CP3A4,Decoy,0,-6.05365,-5.37,-1.88,-4.38406107613303
CC[NH+](C[C@H]1CCCCC1=O)C1CCCCC1,C60719858_decoy,CP3A4,Decoy,0,-6.6534,-6.42,-1.57,-5.870386621682567
C[NH+](C[C@H]1CCCCC1=O)C1CCCC1,C60720081_decoy,CP3A4,Decoy,0,-6.05857,-5.94,-1.69,-5.0058707623628695
CC[NH+](C[C@H]1CCCCC1=O)C1CCCC1,C60720142_decoy,CP3A4,Decoy,0,-6.22354,-5.94,-1.32,-5.348307257415259
CC(C)[C@H](C)[NH+](C)C[C@@H]1CCCCC1=O,C60720162_decoy,CP3A4,Decoy,0,-6.21325,-5.42,-1.73,-4.720611670307406
C[C@@H]1CC[C@H](C#N)[C@H]([NH+](C)CC2CCC2)C1,C61457881_decoy,CP3A4,Decoy,0,-6.52144,-6.18,-0.34,-4.913207689303261
CCC[NH+]1[C@@H]2CC[C@H]1CC([C@@H](C)C#N)C2,C62569652_decoy,CP3A4,Decoy,0,-6.05605,-5.51,-2.14,-4.298101112764814
CCC[C@@](C)(C=O)C[NH+]1CCCC1(C)C,C63072989_decoy,CP3A4,Decoy,0,-5.46862,-5.37,-1.22,-4.382663671768917
CC[C@@](C)(C=O)C[NH+]1CCCC1(C)C,C63073001_decoy,CP3A4,Decoy,0,-5.01583,-4.95,-2.39,-4.028883647008117
CCc1nc(C[NH+]2[C@H](C)CCC[C@@H]2C)cs1,C66532414_decoy,CP3A4,Decoy,0,-7.42036,-6.84,-1.8,-5.145372165420795
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)cc1,C01247617_decoy,CP3A4,Decoy,0,-10.3293,-7.97,-2.19,-6.2250196664760304
Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1,C00923250_decoy,CP3A4,Decoy,0,-9.72394,-8.57,-4.81,-7.902120152600533
CC(=O)c1cccc(N(CC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1,C01063948_decoy,CP3A4,Decoy,0,-8.44836,-7.68,-2.25,-6.87176618309212
CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C4CCCC4)c3C)C(=O)NC2=S)cc1,C00654589_decoy,CP3A4,Decoy,0,-9.23399,-9.25,-2.71,-7.885389976378399
CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O,C02219606_decoy,CP3A4,Decoy,0,-9.88642,-9.59,-2.44,-7.9316282643861715
CNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O,C01250035_decoy,CP3A4,Decoy,0,-9.33415,-9.01,-2.78,-8.13067906509769
O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(I)c1,C01058474_decoy,CP3A4,Decoy,0,-8.07482,-10.24,-3.75,-8.147627695588602
COc1cc(OC)c(NC(=O)[C@H]2CS[C@]3(c4cccs4)CCC(=O)N23)cc1Cl,C09544901_decoy,CP3A4,Decoy,0,-10.6641,-7.39,-2.16,-7.383674462212249
CSc1cccc2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C10187270_decoy,CP3A4,Decoy,0,-10.8906,-8.02,-3.66,-7.432750915531393
O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)Nc1ccc(F)c(F)c1,C10255560_decoy,CP3A4,Decoy,0,-9.35244,-8.59,-2.25,-7.590452758903749
COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3sccc3C2)ccc1C,C09896651_decoy,CP3A4,Decoy,0,-9.07879,4.95,-2.05,-1.7575140469723574
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CNC(=O)c1ccc(Br)o1,C10963008_decoy,CP3A4,Decoy,0,-7.87794,-9.07,-4.14,-6.882834084197258
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N[C@H]1CCCc2ccccc21,C11363482_decoy,CP3A4,Decoy,0,-7.55138,-9.35,-3.65,-7.427067659779063
COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(O)cc2)cc1Br,C12650814_decoy,CP3A4,Decoy,0,-9.01582,-9.47,-4.15,-8.027247774655718
Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(F)cc3)cc2c1,C06300405_decoy,CP3A4,Decoy,0,-8.47669,-9.1,-4.93,-8.175900040759265
Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)s1,C13561431_decoy,CP3A4,Decoy,0,-8.57868,-9.08,-2.64,-8.76536792352078
Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1cc(Br)cn1,C02779299_decoy,CP3A4,Decoy,0,-7.65623,-7.46,-4.08,-6.557713392353567
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1Cc1ccccc1,C09476720_decoy,CP3A4,Decoy,0,-9.63783,-10.41,-4.44,-8.437615307587523
Cc1nnc(NC(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)s1,C14715185_decoy,CP3A4,Decoy,0,-12.066,3.92,-5.08,-3.808009971982592
COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)Nc3ccccc3C)C2=O)cc1OC,C15045501_decoy,CP3A4,Decoy,0,-11.06,-7.78,-2.36,-7.976388743436357
C[C@H](Oc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)O[C@H]4C3)cc1)C(=O)c1ccc(Cl)cc1,C20312543_decoy,CP3A4,Decoy,0,-9.82435,-10.15,-4.06,-8.618019121205007
Cc1ccccc1N1C[C@H](c2nnc(NC(=O)/C=C/c3ccccc3Cl)s2)CC1=O,C20579517_decoy,CP3A4,Decoy,0,-9.81343,-10.48,-2.59,-8.415198878979718
COc1cc([C@H]2Nc3c(C(=O)N4CCCCC4)cccc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC,C20683243_decoy,CP3A4,Decoy,0,-9.06374,-9.42,-2.9,-8.860413818892317
C[C@@]1(C(=O)NC[C@@H]2CCCO2)Cn2c(cc3ccccc32)C(=O)N1Cc1cccc(F)c1,C21859735_decoy,CP3A4,Decoy,0,-8.14891,-11.45,-3.02,-9.448520283014243
CN(C)C(=O)COc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1,C26549191_decoy,CP3A4,Decoy,0,-9.1753,-7.44,-3.69,-7.412387631644804
CCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S,C26965220_decoy,CP3A4,Decoy,0,-9.57525,-8.9,-2.26,-7.906197711915307
CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)c(Br)cc1OC,C27834560_decoy,CP3A4,Decoy,0,-8.5793,-7.13,-2.09,-6.924509317782551
O=C(CSc1nc2ncccc2c(=O)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21,C32876549_decoy,CP3A4,Decoy,0,-9.09729,-10.9,-3.98,-8.462651925017635
COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c(OC)c1,C33545993_decoy,CP3A4,Decoy,0,-8.9392,-7.76,-2.09,-9.871419463426625
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccccc2)N(C)C(=O)C#Cc2ccccc2)cc1,C36530471_decoy,CP3A4,Decoy,0,-9.00925,-10.43,-2.75,-8.42717159514883
O=C1C[C@H](C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CS1,C01328260_decoy,CP3A4,Decoy,0,-10.9507,-10.02,-1.8,-9.303827574030372
CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,C08455328_decoy,CP3A4,Decoy,0,-8.59169,-9.07,-2.37,-7.174536736150835
O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2F)CC1,C02465367_decoy,CP3A4,Decoy,0,-10.097,-8.19,-3.23,-7.403544153345024
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3csc(C)n3)CC2)c(C)c1,C39551410_decoy,CP3A4,Decoy,0,-9.79126,-9.3,-2.9,-8.785646718079422
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(Br)cc1F,C39569214_decoy,CP3A4,Decoy,0,-8.33049,-9.46,-2.07,-7.232116751974525
Cc1ccc(CNC(=O)CSC2=NC(=O)[C@@H]3SC(=S)N(c4ccccc4)C3=N2)cc1,C39589632_decoy,CP3A4,Decoy,0,-10.1272,-8.65,-2.18,-8.192672737242845
Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)c(NCc2ccccc2)n(C)c(=O)c1C#N,C39851496_decoy,CP3A4,Decoy,0,-8.45661,-9.36,-2.94,-8.242844389168742
Cc1c(/C=C2\SC(=S)N(C(C)C)C2=O)c(NCc2ccccc2)n(C)c(=O)c1C#N,C40066581_decoy,CP3A4,Decoy,0,-8.37937,-8.98,-4.34,-7.617818025984463
O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccc(N2CCOCC2)nc1,C40155248_decoy,CP3A4,Decoy,0,-9.26875,-9.48,-3.62,-7.780950098166461
O=C(NCCc1nc2ccccc2s1)c1sccc1S(=O)(=O)N1CCCCC1,C45351124_decoy,CP3A4,Decoy,0,-9.5726,-9.56,-2.89,-8.116773858751507
O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCc1nnc2n1CCCCC2,C45827880_decoy,CP3A4,Decoy,0,-8.50888,-9.62,-4.41,-6.488898489164187
Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)CC2)s1,C15097979_decoy,CP3A4,Decoy,0,-9.90199,-8.59,-2.2,-8.401354101887405
Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1C1=NN=CC1,C52584385_decoy,CP3A4,Decoy,0,-10.7895,-9.45,-3.04,-8.382888623171786
[H]/N=C1C(=C/c2ccccc2OCc2ccc(F)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1,C33934374_decoy,CP3A4,Decoy,0,-7.68944,-11.26,-1.47,-7.492656653287523
[H]/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/C(=O)N=C2SC(CC(C)C)=NN2/1,C27549494_decoy,CP3A4,Decoy,0,-8.17764,-10.22,-3.31,-7.939069256242469
C=CCn1c(=S)sc2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(Cl)c3)cnc21,C12515803_decoy,CP3A4,Decoy,0,-10.2936,-8.04,-2.97,-8.10324841852938
CC(=O)c1ccccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,C58481717_decoy,CP3A4,Decoy,0,-9.53363,-8.77,-2.09,-8.238182755191097
Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,C59020066_decoy,CP3A4,Decoy,0,-9.7175,-9.63,-3.19,-7.947843630709725
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2Cl)c1,C59265474_decoy,CP3A4,Decoy,0,-10.2113,-7.98,-3.14,-7.676274279559688
COc1ccc(OC)c(N2C[C@@H](C(=O)NC3(c4ccc(Br)cc4)CC3)CC2=O)c1,C59360891_decoy,CP3A4,Decoy,0,-8.4432,-9.37,-2.27,-7.739072449865858
CC[C@@H](C)NC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,C06197338_decoy,CP3A4,Decoy,0,-9.86634,-7.73,-4.63,-8.123451487958214
CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(C)cc3)cc2c1,C00928146_decoy,CP3A4,Decoy,0,-10.6862,-8.46,-2.51,-9.426927578315594
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+]3CCCC3)ccc21,C09135602_decoy,CP3A4,Decoy,0,-8.84688,-9.12,-1.35,-8.618112283794082
CCC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)C[NH+]2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C,C10383852_decoy,CP3A4,Decoy,0,-9.59077,-10.37,-3.76,-9.012456851108318
O=C(C[C@H]1C(=O)NCC[NH+]1C1Cc2ccccc2C1)NCc1cnn(Cc2ccccc2)c1,C11817895_decoy,CP3A4,Decoy,0,-10.1113,-10.64,-2.49,-10.367699595709414
CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCc2ccccc2C1,C11898412_decoy,CP3A4,Decoy,0,-10.7694,-9.51,-2.48,-9.140926687477608
COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1,C13007908_decoy,CP3A4,Decoy,0,-9.46904,-9.11,-4.01,-7.990060763052106
C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,C04791825_decoy,CP3A4,Decoy,0,-8.91266,-10.47,-2.67,-8.352896526156027
COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2ccc(N3CCNC3=O)cc2)cc1,C14967901_decoy,CP3A4,Decoy,0,-9.188,-9.18,-1.77,-7.523247053628353
CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=[NH2+])sc2c1CC[C@H](C)C2,C19631811_decoy,CP3A4,Decoy,0,-10.6384,-9.11,-3.92,-10.273276538264998
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21,C22734366_decoy,CP3A4,Decoy,0,-9.49081,-8.61,-4.16,-8.331593369554207
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCc3sccc3[C@@H]2C2CC2)C1=O,C24767414_decoy,CP3A4,Decoy,0,-10.6972,-9.71,-3.4,-8.71354874981005
CC(C)COC[C@@H](O)C[NH+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3,C36158918_decoy,CP3A4,Decoy,0,-9.88032,-8.86,-4.59,-9.494368995520224
C[NH+](C)[C@@H](CNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccccc1Cl,C36735712_decoy,CP3A4,Decoy,0,-9.07251,-10.36,-4.32,-8.430834764292685
CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CC[NH+](C)C2)(C(F)(F)F)C(F)(F)F,C00721298_decoy,CP3A4,Decoy,0,-7.25668,-7.45,-2.57,-7.333677258679272
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1,C12976396_decoy,CP3A4,Decoy,0,-10.2142,-8.31,-4.1,-8.843561937578974
Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1,C38597885_decoy,CP3A4,Decoy,0,-8.61842,-10.27,-3.13,-9.39059436068418
Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H]([NH2+]CC(C)(C)N1CCOCC1)C2,C23353430_decoy,CP3A4,Decoy,0,-9.18312,-9.52,-3.08,-7.654034010708138
CCn1nc(C)c(Br)c1C(=O)N1C[C@@H](C(=O)NCCC(C)C)C2(CC[NH2+]CC2)C1,C39601335_decoy,CP3A4,Decoy,0,-10.2897,-8.46,-2.25,-8.569387002014851
CCCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)CC12CC[NH2+]CC2,C39624103_decoy,CP3A4,Decoy,0,-9.89475,-8.01,-2.41,-8.856874980951218
CCOc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2ccc(C)cc2)CC12CC[NH2+]CC2,C39652587_decoy,CP3A4,Decoy,0,-9.33325,-10.91,-4.88,-9.227802553005075
CCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3cccc(C)c3)CC23CC[NH2+]CC3)cc1,C39653637_decoy,CP3A4,Decoy,0,-10.0087,-9.55,-2.83,-8.620816652490216
CCCCCCNC(=O)[C@H]1CN(C(=O)c2cc(C)oc2C(F)(F)F)CC12CC[NH2+]CC2,C39660412_decoy,CP3A4,Decoy,0,-8.5931,-8.05,-3.85,-8.606730610728818
Cc1ccccc1CC(=O)N1C[C@H](C(=O)NC[C@@H](C)Oc2ccccc2)C2(CC[NH2+]CC2)C1,C39665457_decoy,CP3A4,Decoy,0,-9.96691,-10.32,-2.91,-9.330587782173316
Cc1ccccc1CC(=O)N1C[C@@H](C(=O)NC[C@H](C)Oc2ccccc2)C2(CC[NH2+]CC2)C1,C39665460_decoy,CP3A4,Decoy,0,-10.0315,-10.59,-3.74,-9.2550871614999
O=C(NC[C@@H]1OCCc2ccccc21)[C@@H]1CN(C(=O)CCC2CCCC2)CC12CC[NH2+]CC2,C39668929_decoy,CP3A4,Decoy,0,-10.4996,-10.09,-1.45,-9.46911379152783
Cc1ccc(Oc2ncccc2C(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)(C)C)C3(CC[NH2+]CC3)C2)cc1,C39684599_decoy,CP3A4,Decoy,0,-9.69311,-9.78,-3.52,-8.864256265652244
C[C@@H](Oc1ccccc1)C(=O)N1C[C@H](C(=O)NCc2ccc(C#N)cc2)C2(CC[NH2+]CC2)C1,C39684848_decoy,CP3A4,Decoy,0,-8.7995,-9.6,-3.57,-8.987587064240474
O=C(NCCOc1cccc(F)c1)[C@@H]1CN(C(=O)c2c(F)cccc2F)CC12CC[NH2+]CC2,C39685293_decoy,CP3A4,Decoy,0,-10.0288,-9.9,-2.07,-8.88727719359191
Cc1cc(C(=O)N2C[C@@H](C(=O)NCCOc3cccc(F)c3)C3(CC[NH2+]CC3)C2)ccc1F,C39685388_decoy,CP3A4,Decoy,0,-9.06379,-10.55,-3.59,-8.869573985798747
Cc1cccc(CCNC(=O)[C@H]2CN(C(=O)c3cccc(N(C)C)c3)CC23CC[NH2+]CC3)c1,C39689415_decoy,CP3A4,Decoy,0,-10.4755,-10.47,-1.92,-10.9162309266559
CC(=O)Nc1ccc(C(=O)[C@H](C)S[C@@H]2NN=C(C3=c4ccccc4=[NH+]C3)N2C2CC2)cc1,C39942363_decoy,CP3A4,Decoy,0,-9.547,-9.38,-4.59,-9.46910104134755
CC(=O)Nc1ccc(C(=O)[C@@H](C)S[C@H]2NN=C(C3=c4ccccc4=[NH+]C3)N2C2CC2)cc1,C39942366_decoy,CP3A4,Decoy,0,-9.20323,-8.95,-3.1,-8.030761338459525
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(NC(=S)NN2CC[NH+](C)CC2)cc1,C39971189_decoy,CP3A4,Decoy,0,-9.92462,-9.59,-3.25,-8.028267869606621
C=CCNC(=O)CN1CC[NH+](Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)CC1,C45606742_decoy,CP3A4,Decoy,0,-9.2679,-8.4,-1.77,-7.468973388254368
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(C[NH+]3CCC[C@@H](C)C3)cc2)c1,C46809195_decoy,CP3A4,Decoy,0,-9.13814,-8.82,-2.41,-8.723902551704239
COc1c(C)c[nH+]c(CN2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(Br)cc34)CC2)c1C,C31810035_decoy,CP3A4,Decoy,0,-8.5919,-9.31,-2.53,-7.764294429874561
C[C@@H]1CCCC[NH+]1CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,C57997174_decoy,CP3A4,Decoy,0,-9.03423,-6.84,-4.29,-7.876412171748105
CCOC(=O)c1c(NC(=O)CN[C@H]2CCCc3ccccc32)sc2c1CC[NH+](CC)C2,C58219037_decoy,CP3A4,Decoy,0,-10.3726,-8.58,-5.15,-8.214321797511065
Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccccc1Cl,C58596065_decoy,CP3A4,Decoy,0,-8.26355,-9.05,-4.44,-7.942426925216412
C[C@@H](C(=O)Nc1ccccc1Cl)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1,C29935456_decoy,CP3A4,Decoy,0,-9.7444,-8.48,-3.66,-7.566358252573021
C[C@H](C(=O)Nc1ccccc1Cl)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1,C29935454_decoy,CP3A4,Decoy,0,-8.88419,-9.92,-0.82,-8.422564490136866
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1,C08397370_decoy,CP3A4,Decoy,0,-8.72234,-9.6,-3.37,-7.063199417518824
C[NH+](Cc1ccccc1)C[C@H](O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O,C60343614_decoy,CP3A4,Decoy,0,-9.44213,-10.41,-3.99,-10.256278996229112
COc1ccc([C@H]2N/C(=C\C(=O)NCCC3=c4cc(F)ccc4=[NH+]C3)CS2)cc1OC,C63281955_decoy,CP3A4,Decoy,0,-10.7381,-9.58,-2.55,-8.47892083772882
COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@H]1c1ccc(F)c(F)c1F,C20732844_decoy,CP3A4,Decoy,0,-11.6274,-8.34,-2.15,-8.980205729343398
CCn1c(S[C@@H](C)C(=O)C2=c3ccccc3=[NH+][C@@H]2C)nc2cc(S(N)(=O)=O)ccc21,C38653267_decoy,CP3A4,Decoy,0,-9.52392,-10.71,-2.87,-9.354365345275486
CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1,C63941359_decoy,CP3A4,Decoy,0,-8.85472,-10.06,-1.27,-9.226495641115354
Cc1ccc2c(c1)=C(CCNC(=O)CCCN1c3ccccc3C3=CNN(C)C(=O)[C@H]31)C[NH+]=2,C64491151_decoy,CP3A4,Decoy,0,-9.30392,-9.95,-2.64,-9.199490268408658
C[C@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@@H]1C(=O)N1CCCC[C@@H]1CCO,C64609863_decoy,CP3A4,Decoy,0,-10.0894,-10.45,-2.32,-8.443719658117606
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(Br)cc12,C00753148_decoy,CP3A4,Decoy,0,-8.83469,-8.17,-4.02,-7.567757736089976
CCOc1ccc2cc([C@H]3C(C#N)=C(N)Oc4[nH]nc(C)c43)c(Cl)nc2c1,C00933845_decoy,CP3A4,Decoy,0,-8.07265,-7.99,-5.11,-6.323277645559538
CC1(C)CC(=O)C2=C(C1)NC(=O)[C@@]21C(C(=O)OC(C)(C)C)=C(N)Oc2ccccc21,C04517109_decoy,CP3A4,Decoy,0,-8.64631,-10.35,-2.57,-7.871437662180425
Cc1[nH]nc2c1[C@H](c1cc(Cn3cnc4ccccc43)c(C)s1)C(C#N)=C(N)O2,C04625996_decoy,CP3A4,Decoy,0,-8.09658,-8.79,-3.5,-6.769762531192239
COC(=O)c1ccc([C@@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1,C05044029_decoy,CP3A4,Decoy,0,-8.82484,-8.84,-5.36,-7.746840760487178
CC(=O)NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1,C00641377_decoy,CP3A4,Decoy,0,-8.9571,-9.16,-2.14,-7.955785832104823
Cc1nc2ccccn2c1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1,C00853361_decoy,CP3A4,Decoy,0,-8.88475,-7.93,-2.88,-6.9041842045442205
C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CCCCC3,C03522107_decoy,CP3A4,Decoy,0,-9.80616,-9.38,-2.27,-9.179628936219508
CCn1nc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c2ccccc2c1=O,C08428990_decoy,CP3A4,Decoy,0,-8.93377,-9.04,-3.56,-7.86098777945849
NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)c1,C09906057_decoy,CP3A4,Decoy,0,-8.19107,-9.95,-1.52,-7.169740136013512
C[C@@H]1C[C@@H](CC(=O)NC[C@@H]2Cc3cccc(-c4ncccn4)c3O2)NC(=S)N1,C12080233_decoy,CP3A4,Decoy,0,-9.27894,-8.56,-1.24,-7.449929116364645
C[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccc2[nH]cnc2c1,C12506510_decoy,CP3A4,Decoy,0,-8.06804,-9.15,-3.49,-7.185007587395528
Cc1ccc(-n2nc(C)c(NC(=O)CSc3nc(C)cc(N)n3)c2C)cc1,C07049255_decoy,CP3A4,Decoy,0,-9.30363,-8.36,-3.65,-7.308548859809555
Cc1ccc(NC(=S)NNC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1,C16279035_decoy,CP3A4,Decoy,0,-7.32971,-8.01,-2.76,-7.113901184707298
COc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)cc1,C20394123_decoy,CP3A4,Decoy,0,-11.4981,-8.61,-4.07,-9.007875846646268
CCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1,C20583384_decoy,CP3A4,Decoy,0,-8.37411,-9.57,-1.61,-9.750535571609062
CCOC(=O)C1=C(C)NC(=O)[C@@]12c1cc(Br)ccc1-c1oc(N)nc12,C20609357_decoy,CP3A4,Decoy,0,-8.71498,-7.6,-1.67,-7.182523862853109
CCCNC(=O)c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1CC=C[C@@H]21,C20709727_decoy,CP3A4,Decoy,0,-8.33246,-8.66,-2.06,-8.323113207523678
Cc1ccc(NC(=O)NC(=O)[C@H](C)Nc2ccc(N3CCCC3=O)cc2)cc1,C25256771_decoy,CP3A4,Decoy,0,-9.22135,-9.76,-4.12,-7.069631788398523
O=C(Cc1cccc2ccccc12)NNC(=O)NC[C@H]1COc2ccccc2O1,C31030117_decoy,CP3A4,Decoy,0,-8.94099,28.4,-1.65,8.300563766954188
CCc1ccc2nc(NC(=O)c3cc(NC(C)=O)cc(NC(C)=O)c3)sc2c1,C28837438_decoy,CP3A4,Decoy,0,-9.14532,-8.36,-4.19,-8.423677289886921
O=C(Cc1cccc2ccccc12)NN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O,C28849050_decoy,CP3A4,Decoy,0,-8.07999,-9.7,-3.92,-7.559973917909635
O=C(Nc1ccc(C(=O)NC2CCCCCCC2)cc1)N[C@@H]1CCS(=O)(=O)C1,C32101978_decoy,CP3A4,Decoy,0,-9.37797,-8.75,-4.19,-7.638451906519744
CC(=O)Nc1ccc(C(=O)Nc2ccc3sc(NC(=O)C(C)C)nc3c2)cc1,C33020374_decoy,CP3A4,Decoy,0,-9.887,-8.47,-1.89,-7.602662535795401
N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCC1,C35380708_decoy,CP3A4,Decoy,0,-9.01217,-8.75,-3.06,-7.509435915195064
CCCNC(=O)c1cccc2c1N[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1CC=C[C@H]21,C14476027_decoy,CP3A4,Decoy,0,-8.95709,-9.69,-2.65,-7.559881329199064
CC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)N2N=C(c3ccco3)NC2=N1,C04180796_decoy,CP3A4,Decoy,0,-7.81565,-9.22,-2.3,-6.073363547996401
COc1ccc(-c2nc3ccc(N)cn3c2C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1C,C36270512_decoy,CP3A4,Decoy,0,-8.14551,-9.43,-4.27,-7.464236625037063
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12,C07991512_decoy,CP3A4,Decoy,0,-8.66381,-8.92,-4.0,-8.06621646087953
Cc1cccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1C,C36676737_decoy,CP3A4,Decoy,0,-8.18629,-10.11,-3.48,-7.555515324993291
O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(-c2nc3ccccc3s2)cc1,C40160981_decoy,CP3A4,Decoy,0,-8.68699,-8.09,-2.55,-7.221271426310494
CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[nH]2)CCCC3)cc1,C41628495_decoy,CP3A4,Decoy,0,-8.47535,-8.3,-2.53,-6.87007216527719
C[C@@H](CCc1ccc(O)cc1)NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1,C45381001_decoy,CP3A4,Decoy,0,-8.90239,-9.2,-2.35,-7.801441595506232
CON(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)cc1,C45621512_decoy,CP3A4,Decoy,0,-8.10262,-7.82,-2.56,-6.879386034705093
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@H](C)c1ccc2[nH]c(=O)[nH]c2c1,C47534660_decoy,CP3A4,Decoy,0,-9.23014,-10.45,-3.18,-8.22181383515619
C[C@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc2[nH]c(=O)[nH]c2c1,C47534806_decoy,CP3A4,Decoy,0,-9.04273,5.54,-1.73,-1.3533273947219335
CC1CCC2(CC1)NC(=O)N(NC(=O)CNc1cccc3c1CCCC3)C2=O,C28658647_decoy,CP3A4,Decoy,0,-8.55052,-9.41,-3.43,-8.63312445230997
C[C@H]1CCc2c(sc3nc(CCC(=O)Nc4[nH+]cccc4[O-])[nH]c(=O)c23)C1,C53599583_decoy,CP3A4,Decoy,0,-9.24021,-10.02,-1.41,-6.981661218634553
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N=c1[nH]c2ccccc2[nH]1,C17303675_decoy,CP3A4,Decoy,0,-8.00541,-8.27,-3.22,-7.200466652953996
Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccccc2O)NC1=O,C07109701_decoy,CP3A4,Decoy,0,-9.04153,-8.58,-1.89,-5.935775767351927
C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1ccc(Cl)c(Cl)c1,C58646993_decoy,CP3A4,Decoy,0,-9.69307,-9.27,-1.54,-7.903635926764384
CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O,C06844796_decoy,CP3A4,Decoy,0,-9.1247,-9.51,-3.61,-8.895324447973985
Cc1cc(C)cc(C(=O)NC(=S)NC2=CC(=O)/C(=C3\Nc4ncccc4O3)C=C2)c1,C30827896_decoy,CP3A4,Decoy,0,-10.0818,-8.73,-4.98,-7.968501349727671
O=C1C=C(NC(=S)NC(=O)c2cccc(F)c2)C=C/C1=C1/Nc2ncccc2O1,C30830239_decoy,CP3A4,Decoy,0,-8.52393,-8.97,-3.65,-6.633094094414541
COc1cc(OC)c(NC(=O)c2sc(S(N)(=O)=O)cc2C)cc1Cl,C60208904_decoy,CP3A4,Decoy,0,-9.66758,-7.79,-2.16,-7.778245004861586
NS(=O)(=O)c1cc(NC(=O)c2cc(-c3cccs3)on2)ccc1Cl,C63342950_decoy,CP3A4,Decoy,0,-8.86051,-8.89,-2.36,-7.356727506413882
Cc1ccc(C(=O)NNC(=O)c2sccc2C)cc1NC(=O)c1ccco1,C66557892_decoy,CP3A4,Decoy,0,-9.01588,-10.65,-2.04,-7.725563462107905
O=C(CC1CCCCC1)NNS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2,C66589220_decoy,CP3A4,Decoy,0,-8.48331,-10.18,-1.42,-8.7184580806094
CCCOc1c(Br)cc([C@@H]2NC(=O)c3n[nH]c(C)c3N2)cc1OC,C66740998_decoy,CP3A4,Decoy,0,-9.33137,-8.22,-2.57,-7.703876890009397
Cc1cc(C)c(NC(=O)CN(C)C(=O)NNC(=O)c2sccc2C)c(C)c1,C67102402_decoy,CP3A4,Decoy,0,-9.15668,-8.6,-1.44,-8.431968295006756
CCOc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CO[C@@](C)(CC)C4)cc1,C02337272_decoy,CP3A4,Decoy,0,-12.0446,-8.55,-2.81,-11.224804278859498
O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1,C01464505_decoy,CP3A4,Decoy,0,-9.36478,-10.11,-3.5,-8.43793199814184
O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1,C08915377_decoy,CP3A4,Decoy,0,-9.55573,-10.71,-4.07,-9.475340088684732
C[C@@H]1CCc2c(sc(NC(=O)/C(C#N)=C/c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1,C01243416_decoy,CP3A4,Decoy,0,-9.11457,-8.34,-2.53,-5.916755278294872
CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1,C09092376_decoy,CP3A4,Decoy,0,-9.41232,-8.81,-3.19,-9.815690174080489
NS(=O)(=O)c1cc(C(=O)N/N=C/c2cccc(Oc3ccc(Cl)cc3)c2)ccc1Cl,C09463851_decoy,CP3A4,Decoy,0,-10.2013,-9.43,-4.45,-7.738184140208896
Cc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1,C09705849_decoy,CP3A4,Decoy,0,-9.14089,-11.33,-3.24,-9.167482244003567
Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1,C12503318_decoy,CP3A4,Decoy,0,-9.52304,-9.52,-2.51,-10.914722801000815
CC(C)[C@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)NC(N)=O,C09514935_decoy,CP3A4,Decoy,0,-9.64556,-9.9,-3.5,-9.242938986187896
Nc1ncnc2sc3c(c12)CCN(C(=O)c1cc2sc(Nc4ccccc4)nc2s1)C3,C12607605_decoy,CP3A4,Decoy,0,-11.1975,10.75,-3.09,-0.2106872233564257
CCc1c(C)sc2nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n(-c3cc(C)ccc3C)c(=O)c12,C12807370_decoy,CP3A4,Decoy,0,-9.36015,-9.47,-4.21,-9.72051017712886
Cc1ccc(C)c(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc3sc4c(c3c2=O)CCCC4)c1,C13137592_decoy,CP3A4,Decoy,0,-10.3072,-10.49,-2.11,-10.1856851540644
Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1c[nH]nc1-c1ccc(Br)cc1)NC3=O,C13959183_decoy,CP3A4,Decoy,0,-9.06853,-9.66,-2.6,-7.300144004191232
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3[C@H]3C=CC[C@H]32)ccc1O,C14459175_decoy,CP3A4,Decoy,0,-11.0302,-10.68,-2.61,-10.375090395750142
C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ncc(Cl)cc1Cl,C14639156_decoy,CP3A4,Decoy,0,-10.6801,-9.01,-3.93,-7.145589461291252
Cc1ccc(-c2c(C)sc3nc(CSc4nnc(-c5ccccc5Cl)n4N)[nH]c(=O)c23)cc1,C14901582_decoy,CP3A4,Decoy,0,-9.81202,-9.99,-3.37,-8.219865587191395
Cc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1,C16292511_decoy,CP3A4,Decoy,0,-8.9225,-10.13,-2.65,-8.05026986817904
CCOC(=O)C1=C(C)N(CC)C(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(C)cc2C)cc1,C16612419_decoy,CP3A4,Decoy,0,-10.2613,-9.19,-2.18,-8.70273187233386
Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N,C16755842_decoy,CP3A4,Decoy,0,-11.1555,-8.19,-2.17,-7.425876390779791
Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)ncc1S(=O)(=O)c1ccc(Cl)s1,C17156186_decoy,CP3A4,Decoy,0,-10.0141,-9.64,-3.1,-7.184125371156313
COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc(I)c1O,C20615364_decoy,CP3A4,Decoy,0,-9.79838,-9.38,-2.31,-9.10595783475606
COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)c1O,C20694083_decoy,CP3A4,Decoy,0,-10.9546,-10.05,-2.36,-8.830916724793079
O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1c(O)ccc3ccccc13)N2,C20752226_decoy,CP3A4,Decoy,0,-11.327,-11.29,-3.22,-9.104853277960297
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1N2,C20882611_decoy,CP3A4,Decoy,0,-9.13525,-11.16,-1.01,-8.31559965284569
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2O)ccc1OC(C)C,C21229607_decoy,CP3A4,Decoy,0,-8.27324,-6.96,-3.43,-5.045425521995597
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1,C21253853_decoy,CP3A4,Decoy,0,-10.1765,-10.27,-0.98,-9.043026143647609
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc23)ccc1OC(C)C,C21258079_decoy,CP3A4,Decoy,0,-10.0526,-8.32,-3.91,-9.332936976453786
COc1ccc(Br)cc1/C=N/Nc1nnc(SCc2ccc(Cl)cc2)n1N,C21320562_decoy,CP3A4,Decoy,0,-9.37524,-8.35,-1.34,-6.995976648733727
Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3ccc4[nH]c(C)c(C)c4c3)cc2)n1,C22060978_decoy,CP3A4,Decoy,0,-9.13537,-9.52,-2.79,-7.642545077317434
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)n1N,C22106769_decoy,CP3A4,Decoy,0,-9.39917,-9.01,-4.4,-7.800410053369634
O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1,C27664428_decoy,CP3A4,Decoy,0,-9.26744,-9.63,-2.08,-7.935440981800537
Cc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1sccc1C,C28249963_decoy,CP3A4,Decoy,0,-9.86157,-12.13,-3.55,-10.422325209574852
Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1Cl,C35086215_decoy,CP3A4,Decoy,0,-11.0887,-8.84,-2.57,-8.89546971006211
O=c1cc(C[C@H]2NN=C(SCc3c(F)cccc3Cl)N2c2ccc(Cl)cc2)[nH]c(=O)[nH]1,C39363160_decoy,CP3A4,Decoy,0,-9.1063,-8.46,-1.56,-7.41223420540453
C[C@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)Nc1ccccc1-c1ccccc1,C39561078_decoy,CP3A4,Decoy,0,-10.2724,-10.26,-2.13,-12.792362772772137
N#C[C@@H](c1nc2ccccc2s1)[C@@H](c1c2ccccc2cc2ccccc12)n1[nH]c(=O)cc1N,C40144958_decoy,CP3A4,Decoy,0,-9.36289,-10.54,-2.94,-8.529415689961414
CCOc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1O,C38705049_decoy,CP3A4,Decoy,0,-10.2923,-10.11,-4.09,-9.129430183035478
Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(O)cc2)CCC3)c(Br)c1,C40812112_decoy,CP3A4,Decoy,0,-10.3183,-10.67,-2.43,-8.735570784586649
Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2sccc2C)c(C)c1,C41006319_decoy,CP3A4,Decoy,0,-11.1563,-10.32,-1.75,-10.96667335386834
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1cccc2ccccc12,C41006569_decoy,CP3A4,Decoy,0,-10.5127,0.47,-2.8,-3.318894438419109
C[C@@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2cccc3ccccc23)[C@@H]1C(=O)Nc1ccccc1,C41006842_decoy,CP3A4,Decoy,0,-9.7178,-13.38,-2.43,-10.564818407986484
O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F,C00865881_decoy,CP3A4,Decoy,0,-9.71711,-8.82,-4.28,-7.410140677619261
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@]1(N[C@@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2c(Cl)cccc21,C20572261_decoy,CP3A4,Decoy,0,-10.3929,-11.68,-2.12,-9.724926751666247
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OCc2ccccc2F)cc1,C01068186_decoy,CP3A4,Decoy,0,-9.24415,-10.35,-4.17,-8.005855119495171
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H]1c1ccc(OCc2ccccc2F)cc1,C01068184_decoy,CP3A4,Decoy,0,-10.1842,-12.01,-4.32,-10.646838008073232
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NNc3cccc(C(F)(F)F)c3)c2)c1,C58573510_decoy,CP3A4,Decoy,0,-7.68818,-10.09,-3.9,-7.317457812712657
N#Cc1c(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(Cl)cc2)sc2c1CCCCCC2,C33728437_decoy,CP3A4,Decoy,0,-9.79396,-10.74,-2.71,-9.232094246149256
Oc1c(Br)cc(/C=N/Nc2nc(SC3CCCC3)n[nH]2)cc1Br,C21080549_decoy,CP3A4,Decoy,0,-10.5637,-8.29,-1.99,-6.630959175539197
O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Br)cc(Br)c1O,C15911002_decoy,CP3A4,Decoy,0,-8.51338,-7.87,-3.57,-7.458764786174266
O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(O)=[NH+][C@@]1([O-])C(F)(F)F,C08915322_decoy,CP3A4,Decoy,0,-8.8696,-10.75,-2.11,-10.000045077049949
CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1,C09138373_decoy,CP3A4,Decoy,0,-9.66941,-9.62,-1.69,-9.707246440708644
CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3ccc(C(=O)OC)cc3)[NH2+]2)c1O,C09542771_decoy,CP3A4,Decoy,0,-9.50463,-9.91,-3.02,-8.850260257099801
C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[NH+]1CCN(c2ccccc2O)CC1,C09561685_decoy,CP3A4,Decoy,0,-9.9243,-11.45,-1.92,-8.912502971077771
C[C@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[NH+]1CCN(c2ccccc2O)CC1,C09561686_decoy,CP3A4,Decoy,0,-8.97625,-10.86,-2.79,-8.566328633025089
Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCc3ccccc3C2)c1C,C10129701_decoy,CP3A4,Decoy,0,-9.68249,-10.45,-3.46,-8.898614507073288
Cc1ccc(NC(=O)C[NH+](C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Br)c1,C11068793_decoy,CP3A4,Decoy,0,-8.31354,-8.43,-2.27,-7.757673119181554
Cc1ccc(NC(=O)C[NH+](C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Br)c1,C11068803_decoy,CP3A4,Decoy,0,-9.4516,-10.24,-2.72,-8.197699818496162
CC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc(C(=O)c4ccc(Br)cc4)c(N)c23)CS1,C02262099_decoy,CP3A4,Decoy,0,-11.6993,-8.29,-1.52,-7.405436802985811
CCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCC(C)CC2)sc2c1CCCCC2,C15946752_decoy,CP3A4,Decoy,0,-9.84927,-9.29,-2.05,-8.91347787349433
CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@@H](C)C3)cc1,C15946833_decoy,CP3A4,Decoy,0,-10.37,-9.17,-4.15,-9.7243940355918
Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(C[NH2+]C45CC6CC(CC(C6)C4)C5)cc3)ccc21,C16363889_decoy,CP3A4,Decoy,0,-10.352,-10.27,-2.2,-11.223137254638967
O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc(Oc2ccccc2)cc1,C08770415_decoy,CP3A4,Decoy,0,-10.0873,-10.26,-2.25,-8.519821173414039
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccccc2C)cc1,C20323511_decoy,CP3A4,Decoy,0,-9.68577,-10.58,-3.86,-8.531937783850376
C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2c(O)ccc4ccccc24)N3)CC1,C20751786_decoy,CP3A4,Decoy,0,-11.0158,-10.55,-2.49,-10.65832702238158
Cc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,C27829940_decoy,CP3A4,Decoy,0,-10.0419,-10.64,-4.29,-8.305224554187207
CC(=O)N(c1ccccc1)c1nc([C@H]2NC(=O)c3sc4[nH+]c(C)cc(C)c4c3N2)cs1,C28923140_decoy,CP3A4,Decoy,0,-9.41713,-4.29,-1.63,-4.137839068769996
O=C([O-])c1cc(N2CCC([NH+]3CCCCC3)CC2)[nH+]c2ccc(NC(=O)C3CCCC3)cc12,C33260544_decoy,CP3A4,Decoy,0,-10.3243,-9.6,-1.0,-8.72429429276423
CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC[C@@H]3C)sc3c2CC[C@@H](C)C3)cc1,C33890444_decoy,CP3A4,Decoy,0,-10.3069,-9.09,-4.46,-9.443650929072476
O=C1[NH+]=c2ccc(Br)cc2=C(c2ccccc2)/C1=C1/C[C@@H](c2cccc([N+](=O)[O-])c2)NN1,C03876357_decoy,CP3A4,Decoy,0,-9.69076,-11.38,-3.25,-7.50543427151957
C[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1,C36093629_decoy,CP3A4,Decoy,0,-11.2582,-9.6,-2.94,-7.386371316038634
C[C@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+](C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C,C36408810_decoy,CP3A4,Decoy,0,-9.23762,-9.57,-2.39,-8.116519289530125
CCOC(=O)C[NH+]1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1O,C02290147_decoy,CP3A4,Decoy,0,-8.65365,-9.26,-4.73,-7.670454890793097
c1ccc(Nc2nc(CS[C@@H]3NN=C(C4=c5ccccc5=[NH+]C4)N3C3CC3)cs2)cc1,C38796872_decoy,CP3A4,Decoy,0,-8.99631,-9.58,-3.41,-8.330813527384068
COC(=O)c1c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CC(C)(C)[NH2+]C2(C)C,C38806224_decoy,CP3A4,Decoy,0,-8.85452,-9.59,-4.75,-7.846810210725235
C[C@@H]1CCC[C@H](NC(=O)c2ccc(-c3ccc4c(c3)[C@H](O)CC3(CC[NH+](C)CC3)O4)cc2)C1,C39226239_decoy,CP3A4,Decoy,0,-10.3495,-10.64,-2.52,-7.268949972265869
O=C(Nc1cccc([C@@H]2N=c3cc(NC(=O)C4CCCCC4)ccc3=[NH+]2)c1)C1CCCCC1,C39444440_decoy,CP3A4,Decoy,0,-11.1355,-10.16,-1.96,-8.558563709448443
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@H]3C=C(Cc4ccccc4)C(c4ccccc4O)=C[C@H]3C[C@H]2CO1,C39466505_decoy,CP3A4,Decoy,0,-9.66087,-10.81,-3.09,-7.925765659189045
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(Br)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1,C39466529_decoy,CP3A4,Decoy,0,-9.01526,-11.0,-2.24,-7.430403761732692
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(Br)C(Cc4ccccc4)=C[C@H]3C[C@@H]2CO1,C39467076_decoy,CP3A4,Decoy,0,-9.85615,1.01,-2.63,-2.8941757861465103
CCO[P@]1(=O)N[NH+]2C[C@@H]3C=C(Cc4ccccc4)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1,C39469348_decoy,CP3A4,Decoy,0,-8.83161,-10.07,-2.39,-8.075985363525538
Cc1cc(C(=O)N2C[C@@H](C(=O)NC3CCCCCCC3)C3(CC[NH2+]CC3)C2)ccc1Br,C39659828_decoy,CP3A4,Decoy,0,-10.3577,-5.09,-1.64,-6.468036595797607
O=C1CCCC2=C1[C@H](C1=CC=[NH+]C1)N1NC(SC(c3ccccc3)c3ccccc3)=N[C@@H]1N2,C39916071_decoy,CP3A4,Decoy,0,-10.3518,-10.79,-2.12,-9.221906422695522
Cc1cc[nH+]c(N[C@@H](c2ccccc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1,C38551039_decoy,CP3A4,Decoy,0,-9.77847,-9.22,-1.78,-8.998859345884753
Cc1cccc(N[C@H](c2ccccc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)[nH+]1,C38551042_decoy,CP3A4,Decoy,0,-9.13222,-9.8,-2.31,-8.102778137729445
CCc1[nH]c(C)c/c(=[NH+]\CC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)c1O,C35396480_decoy,CP3A4,Decoy,0,-11.9005,-11.63,-2.34,-9.344275158955712
O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1,C22741531_decoy,CP3A4,Decoy,0,-10.3042,7.72,-3.75,-0.9113100501413578
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccccc2C)cc1,C59170462_decoy,CP3A4,Decoy,0,-10.1269,-10.41,-3.59,-10.932730178870663
O=C(CSC1=[NH+]C2(CCCCC2)NN1c1ccccc1)Nc1nc(-c2ccccc2)cs1,C59564739_decoy,CP3A4,Decoy,0,-10.5279,-10.17,-3.45,-8.933123404788564
CSc1ccccc1NC(=O)C1=CC2=[NH+][C@H]3c4ccccc4CC[C@H]3[C@@H](C(F)(F)F)N2N1,C13426381_decoy,CP3A4,Decoy,0,-9.35023,-10.21,-3.73,-8.261547949392357
CC(C)(C)NC(=O)C1=CNN2C1=[NH+][C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F,C15931287_decoy,CP3A4,Decoy,0,-8.45205,-8.36,-2.33,-7.585067392218036
CC(C)[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1,C15946353_decoy,CP3A4,Decoy,0,-10.0351,-9.49,-3.84,-6.522585872159258
CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)NC(=O)CS3)C2=c3ccccc3=[NH+]C2)cc1,C63187711_decoy,CP3A4,Decoy,0,-9.26942,-10.99,-3.81,-8.110958512225306
Cc1ccc(N2C(=O)[C@@H]([C@H]3NCCC4=c5ccccc5=[NH+][C@@H]43)[C@@H](O)N(c3ccc(C)cc3)C2=O)cc1,C63372535_decoy,CP3A4,Decoy,0,-8.24853,-10.48,-2.1,-7.6543702132814575
Cc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2cccc(C(=O)NCCC3=c4ccccc4=[NH+]C3)c2)C(=O)N1,C63467916_decoy,CP3A4,Decoy,0,-9.38386,-12.22,-4.11,-12.423994109680542
Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CC3=c4ccccc4=[NH+]C3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2,C63479868_decoy,CP3A4,Decoy,0,-9.35339,-10.97,-2.51,-8.444380455698214
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1,C63480114_decoy,CP3A4,Decoy,0,-9.31438,-12.49,-2.05,-8.551716220991823
CCOc1ccc2c(c1)S[C@@H](N1CCC[C@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)C1)N2,C63502954_decoy,CP3A4,Decoy,0,-9.59345,-9.24,-2.38,-8.380603305610842
COC(=O)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)Nc1ccc([C@@H]2C=c3cc(Cl)ccc3=[NH+]2)cc1,C63743888_decoy,CP3A4,Decoy,0,-10.8397,-9.81,-3.0,-9.856186874024312
Cc1ccc(Nc2nc(C(=O)NCCC3=c4ccccc4=[NH+]C3)cc3occc23)cc1Cl,C64772184_decoy,CP3A4,Decoy,0,-8.76128,-10.33,-3.32,-10.47573700008674
Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(F)c(Cl)c2)cc1C,C65074822_decoy,CP3A4,Decoy,0,-10.2278,-3.95,-2.97,-4.313365307117056
O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(c2cccc[nH+]2)CC1,C02633050_decoy,CP3A4,Decoy,0,-10.6307,-10.56,-2.47,-9.092503549410914
CCOC(=O)C(=[NH+]Nc1ccc(Br)cc1)N(C1CCCCC1)C1CCCCC1,C03179889_decoy,CP3A4,Decoy,0,-9.4617,-9.37,-4.24,-8.881439266691109
COc1ccc(C[NH+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC,C08918357_decoy,CP3A4,Decoy,0,-10.4741,-8.79,-2.42,-9.01655503449306
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2,C09140781_decoy,CP3A4,Decoy,0,-9.321,-8.95,-3.4,-7.893192736394551
Cc1c(NC(=O)C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C,C09672072_decoy,CP3A4,Decoy,0,-9.77995,-9.87,-4.13,-9.208058926414187
C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4ccc(F)cc4F)nc2=O)CCCC3)CC1,C09817292_decoy,CP3A4,Decoy,0,-9.04769,-9.43,-2.62,-8.710745539297806
Cc1ccc(-c2csc3nc(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)[nH]c(=O)c23)s1,C09872493_decoy,CP3A4,Decoy,0,-11.6185,-9.2,-2.77,-8.529131173158712
Cc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)NN3CC[NH+](C)CC3)N(c3ccccc3)C2=O)cc1,C09970594_decoy,CP3A4,Decoy,0,-7.65687,-10.74,-4.05,-7.970977549658443
C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F,C09873828_decoy,CP3A4,Decoy,0,-9.94312,-8.64,-3.18,-10.031216307321335
COc1ccc(C[NH+](CCCO)C[C@@H]2C(=O)O[C@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC,C15955556_decoy,CP3A4,Decoy,0,-10.728,-8.65,-2.05,-9.345139155911394
Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCCCN3CC[NH+](C)CC3)C2=O)cc1,C20181274_decoy,CP3A4,Decoy,0,-10.2618,-8.62,-3.36,-9.258940550759144
C[C@@H]1c2ccsc2CC[NH+]1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,C21584772_decoy,CP3A4,Decoy,0,-9.96214,-8.21,-3.1,-7.533682416254886
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)C2)s1,C22694970_decoy,CP3A4,Decoy,0,-9.92118,-9.67,-4.21,-8.155649836933216
C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccc(F)cc3)c3cccs3)c2)CC1,C23042291_decoy,CP3A4,Decoy,0,-9.1655,13.88,-3.52,1.8408617131518488
CC(=O)Nc1cccc([C@@H](C)[NH+](Cc2ccccc2)Cc2cccc(S(=O)(=O)N(C)C)c2)c1,C23078147_decoy,CP3A4,Decoy,0,-9.27757,-10.37,-3.42,-9.157303454207536
CC(=O)Nc1cccc([C@H](C)[NH+](Cc2ccccc2)Cc2cccc(S(=O)(=O)N(C)C)c2)c1,C23078148_decoy,CP3A4,Decoy,0,-9.2621,-8.77,-4.75,-8.646669483933648
C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1,C23817179_decoy,CP3A4,Decoy,0,-9.82076,-10.62,-2.4,-8.886043426234849
O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3,C24473188_decoy,CP3A4,Decoy,0,-9.30092,-10.57,-1.46,-8.410596658402802
Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)c1,C29835847_decoy,CP3A4,Decoy,0,-9.7489,-10.79,-3.12,-8.72714127766613
Cc1ccc(CNC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,C31580363_decoy,CP3A4,Decoy,0,-9.57236,-7.98,-2.24,-10.06993940901979
C[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,C31585803_decoy,CP3A4,Decoy,0,-9.85347,-9.0,-2.81,-8.72226840473489
COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+][C@H]1CCCc2ccccc21,C32536811_decoy,CP3A4,Decoy,0,-9.22012,-8.69,-3.17,-8.01970893429957
CC1CC[NH+]([C@@H](CNC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2cccs2)CC1,C32819252_decoy,CP3A4,Decoy,0,-9.4265,-10.03,-1.87,-9.811147004525576
Cc1ccc(C(=O)N(CC[NH+](C)C)C[C@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)cc1,C34692066_decoy,CP3A4,Decoy,0,-8.4748,-9.96,-4.48,-8.868134657483427
C=CC[NH+]1CCN(c2nc3sc(C)c(C)c3c(=O)n2CC(=O)Nc2ccc(C)cc2)CC1,C34748335_decoy,CP3A4,Decoy,0,-9.85982,-9.13,-3.55,-8.344720515250982
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1sc2c(c1C(=O)OC(C)(C)C)CC[NH+](C)C2,C22612086_decoy,CP3A4,Decoy,0,-9.94075,-9.53,-1.58,-8.039428323113018
Cc1cccc([C@@H]2c3cc(OCC(=O)N4CC[NH2+][C@@H](C)C4)ccc3CCN2C(=O)c2ccco2)c1,C34685693_decoy,CP3A4,Decoy,0,-9.86686,-10.26,-2.54,-8.6963565962333
CN1CCc2cc([C@H](CNC(=O)CCS(=O)(=O)c3ccccc3)[NH+]3CCCCC3)ccc21,C38671496_decoy,CP3A4,Decoy,0,-9.8002,-8.64,-3.74,-8.527027190607466
CSC1=C[C@H]2C[C@H]3CO[P@](=O)(S(=O)(=O)Oc4ccccc4)N[NH+]3C[C@@H]2C=C1SC,C39469682_decoy,CP3A4,Decoy,0,-9.01882,-9.07,-3.22,-7.250217007916022
O=C(CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)N1CCC[C@@H](c2nc3ccccc3s2)C1,C39760740_decoy,CP3A4,Decoy,0,-10.3296,-10.23,-1.21,-7.762845195867831
Cc1nn(C)c(C)c1C[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)CC1,C39965315_decoy,CP3A4,Decoy,0,-9.64302,-9.95,-5.59,-8.312827926186161
CCC[NH+]1CCC(N(C)C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1,C40158083_decoy,CP3A4,Decoy,0,-8.72603,-8.07,-3.35,-7.778600947275127
Cc1ccc(C[NH+](C[C@@H](O)COc2ccccc2Br)[C@@H]2CCS(=O)(=O)C2)cc1,C40316960_decoy,CP3A4,Decoy,0,-9.50635,-9.26,-1.69,-8.615929323379923
Cc1ccc(C[NH+](C[C@H](O)COc2ccccc2Br)[C@@H]2CCS(=O)(=O)C2)o1,C40316996_decoy,CP3A4,Decoy,0,-9.36139,-9.1,-1.8,-7.747752302827195
CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCC[NH+]3CCCC[C@@H]3C)cc21,C40450363_decoy,CP3A4,Decoy,0,-8.77765,-8.17,-2.0,-7.096989202641517
C[C@H]1C[C@H](C)C[NH+](Cc2csc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)C1,C45754547_decoy,CP3A4,Decoy,0,-7.77712,-10.09,-3.83,-6.885217988954443
Cc1ccc(-n2c(-c3ccncc3)nn(C[NH+]3CCNC(=O)C[C@@H]3c3ccccc3)c2=S)cc1,C48365708_decoy,CP3A4,Decoy,0,-8.93577,-9.93,-4.07,-9.460559791049338
COc1cc(/C=C2/C(=[NH2+])N3OC(C)=CC3=NC2=O)ccc1OCc1ccc(Br)cc1,C20236078_decoy,CP3A4,Decoy,0,-10.6593,-8.87,-2.22,-7.695641750086761
O[C@H](COC[C@H]1CC=CO1)C[NH+]1CCC(C2=NC(c3ccc(F)cc3)=C(c3ccncc3)C2)CC1,C52627145_decoy,CP3A4,Decoy,0,-9.67993,-7.79,-3.93,-7.351197798244206
C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)c3ccc(N4CCCS4(=O)=O)cc3)cc2)C1,C59057542_decoy,CP3A4,Decoy,0,-10.6178,-10.78,-4.06,-8.99756507618299
C[C@H]1CCC[NH+](Cc2csc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)n2)C1,C59369009_decoy,CP3A4,Decoy,0,-10.3507,-8.1,-2.55,-8.445913490701518
COc1cc(C[NH+](C)CC(=O)Nc2cccc(C(=O)N3CCSCC3)c2)ccc1SC,C60356166_decoy,CP3A4,Decoy,0,-10.2484,-8.63,-2.18,-8.957895438597383
O=C(CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)N1CC=C(c2ccccc2)CC1,C39795552_decoy,CP3A4,Decoy,0,-9.9939,-9.92,-2.3,-8.420780768583596
O=C(NCc1ccccc1Cl)[C@H]1[C@H]2C(=O)N(CCC3=c4ccccc4=[NH+]C3)C[C@]23C=C[C@H]1O3,C63385615_decoy,CP3A4,Decoy,0,-9.20094,-10.15,-3.7,-8.348501174292482
CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)[C@H]1c1ccc2c(c1)OCO2,C63807283_decoy,CP3A4,Decoy,0,-8.8043,-10.41,-2.44,-8.56186527901273
CC(C)[C@@H]1C(C(=O)N2CC=C(C3=c4cccnc4=[NH+]C3)CC2)=CNN1c1ccc(C(F)(F)F)cn1,C64085443_decoy,CP3A4,Decoy,0,-9.5164,6.29,-2.0,-1.289600266343889
COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H]([NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O,C15470156_decoy,CP3A4,Decoy,0,-9.76835,-9.98,-3.48,-8.660442814674273
CN(C)S(=O)(=O)c1cccc(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2cccs2)c1,C64212935_decoy,CP3A4,Decoy,0,-9.53622,-8.92,-3.83,-8.481601556427993
CN(C)S(=O)(=O)c1cccc(C(=O)NC[C@@H](C2=c3ccccc3=[NH+]C2)c2cccs2)c1,C64212937_decoy,CP3A4,Decoy,0,-9.62608,-10.06,-4.61,-8.383927206735251
O=C(CC1CCN(S(=O)(=O)c2cccs2)CC1)NCCC[NH+]1CCc2ccccc2C1,C65061732_decoy,CP3A4,Decoy,0,-10.8459,-9.7,-2.58,-12.509772116688236
Cn1c(-c2ccco2)nn(C[NH+]2CCC(c3ccccc3)CC2)c1=S,C00709766_decoy,CP3A4,Decoy,0,-8.33743,-9.34,-1.71,-7.100294665299028
O=C1C=C(N2CC[NH+](C3CCCCC3)CC2)C(=O)N1c1ccc(F)cc1,C01441543_decoy,CP3A4,Decoy,0,-7.55459,-8.59,-1.82,-6.353375512276376
C[NH+](C)[C@H](c1ccccc1)c1nnnn1-c1ccc(Br)cc1,C04673452_decoy,CP3A4,Decoy,0,-6.56601,-7.18,-3.62,-6.018161793728563
O=c1cc(C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)nc2sccn12,C06610987_decoy,CP3A4,Decoy,0,-7.4583,-8.34,-2.59,-6.138434416263384
C[NH+]1CCN(C(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)CC1,C07604362_decoy,CP3A4,Decoy,0,-7.75052,-9.63,-2.33,-6.881646339269875
c1ccc(-c2nnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1,C07984300_decoy,CP3A4,Decoy,0,-8.53779,-10.32,-4.07,-7.949599435795183
Cc1nc(-c2cncc(-c3cccs3)c2)cc(N2CC[NH+](C)CC2)n1,C01497145_decoy,CP3A4,Decoy,0,-9.05834,-9.27,-2.78,-6.378654820618443
CN(Cc1ccc(Cl)s1)c1ccc(S(=O)(=O)N2CCCC2)c[nH+]1,C09125213_decoy,CP3A4,Decoy,0,-8.76759,-7.74,-4.39,-7.059260202991417
COc1ccc(S(=O)(=O)N2CC[NH+]=C2c2ccccc2)c2ccccc12,C00937811_decoy,CP3A4,Decoy,0,-7.4231,-9.4,-4.68,-6.650800172212585
COc1ccccc1-n1cnn(C[NH+]2CCC[C@H]2c2ccccc2)c1=S,C14309267_decoy,CP3A4,Decoy,0,-7.48663,-8.49,-0.93,-7.574137625718415
COc1ccc(-c2nn(C[NH+]3CCc4sccc4C3)c(=S)o2)cc1,C14309528_decoy,CP3A4,Decoy,0,-8.35443,-8.6,-1.54,-6.885818048082115
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH+]1CCSCC1)C2,C14531763_decoy,CP3A4,Decoy,0,-10.2238,-8.87,-4.12,-7.973323949615344
CC[NH+]1CCN(C(=O)c2sc(COc3ccc(C)cc3)nc2C)CC1,C20428446_decoy,CP3A4,Decoy,0,-8.31775,-7.65,-5.06,-6.653370807122476
C[NH+]1CCCC[C@@H]1CCn1ncc(N2CCc3ccccc3C2)cc1=O,C20909029_decoy,CP3A4,Decoy,0,-8.39422,-8.33,-2.44,-7.348731873733681
CC(C)/[NH+]=c1\ccccn1C(=O)Cn1c2ccccc2c(=O)c2ccccc21,C23198646_decoy,CP3A4,Decoy,0,-5.9816,-8.66,-1.99,-5.966302788036242
CCc1ccc(N2C(=O)C[NH+](C3CCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1,C31773654_decoy,CP3A4,Decoy,0,-8.0322,-8.35,-2.07,-7.170379505184831
CCn1cc(C(=O)N2CC[C@]3(CCC[NH+](CCC4CCCCC4)C3)C2)cn1,C12454191_decoy,CP3A4,Decoy,0,-8.8858,-8.76,-2.43,-7.432072778119308
CCN(CC)C(=O)N(C)[C@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2[NH+](C)C1,C34746352_decoy,CP3A4,Decoy,0,-8.31702,-8.84,-2.33,-7.559028454382063
CCC[NH+]1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1,C34747122_decoy,CP3A4,Decoy,0,-8.29011,-7.16,-4.44,-6.273586676820538
CCCC[C@@]12CN3C[C@@](C)(C[NH+](C1)[C@H]3[C@H]1C(=O)N(CC)c3ccccc31)C2=O,C19333873_decoy,CP3A4,Decoy,0,-8.51689,-8.21,-2.73,-8.086209793431504
CC[NH+]1CCN(c2ncc3c(n2)CCN(Cc2ccc(C)s2)C3)CC1,C21262338_decoy,CP3A4,Decoy,0,-9.56328,-7.24,-2.15,-6.51453890297907
COC(=O)c1ccc(-c2ccc(C(=O)N3CCC[NH+](C)CC3)cc2)cc1,C03241552_decoy,CP3A4,Decoy,0,-7.64481,-8.15,-1.35,-7.195927409279959
Cc1cc(C)c(S(=O)(=O)N2C[C@H](C)N(CC[NH+](C)C)[C@@H](C)C2)c(C)c1,C36126410_decoy,CP3A4,Decoy,0,-7.91909,-7.95,-3.82,-6.587484024523096
S=C1N=[NH+][C@H](c2cccnc2)N1/N=C/c1cccc(Br)c1,C38903002_decoy,CP3A4,Decoy,0,-8.55312,-7.97,-1.91,-6.584671392124071
CCC(=O)N(C[C@H]1C=c2cccc(C)c2=[NH+]C1=O)c1ccc(OC)cc1,C38932526_decoy,CP3A4,Decoy,0,-7.32202,-8.05,-3.61,-6.603380045566801
COc1ccc2c(c1)=[NH+]C(=O)[C@H](CN(C)C(=O)c1ccc(Cl)cc1)C=2,C38964137_decoy,CP3A4,Decoy,0,-7.90076,-7.88,-3.33,-7.10554199243635
O=C(CCC1=C2CCCC[C@@H]2N=N1)N1CC[C@]2(CCC[NH+](CC3CC3)C2)C1,C39400066_decoy,CP3A4,Decoy,0,-8.75411,-8.22,-2.74,-8.019708886141572
O=C(CCC1=C2CCCC[C@H]2N=N1)N1CC[C@@]2(CCC[NH+](CC3CC3)C2)C1,C39400068_decoy,CP3A4,Decoy,0,-8.80378,-8.74,-3.62,-7.138344623097994
CC1=N[C@H](C[NH+](C)C2CCN(c3cccc(-c4cscn4)c3)CC2)N=C1,C39455392_decoy,CP3A4,Decoy,0,-9.94055,-7.3,-3.54,-7.418894190498355
C[NH+](CC(=O)N1CCSc2ccccc21)C[C@H]1COc2ccccc2O1,C16378720_decoy,CP3A4,Decoy,0,-8.32069,-8.42,-1.81,-7.163459528943067
Cc1csc(N2CC[NH+]([C@H](C)C(=O)N(C)C3CCCCC3)CC2)n1,C47890935_decoy,CP3A4,Decoy,0,-8.94744,-8.2,-1.27,-7.495906861850191
Cc1noc(C)c1C[NH+](C)Cc1nn(-c2ccc(F)cc2)c2c1CCC2,C50959966_decoy,CP3A4,Decoy,0,-7.83916,-8.95,-1.35,-6.31694075307359
C[C@@H]1CC[C@H]2[C@@H](CCC[NH+]2Cn2nc(-c3cccnc3)n(C3CC3)c2=S)C1,C63125438_decoy,CP3A4,Decoy,0,-8.14229,-9.13,-4.56,-6.964233915854809
CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2CCc2ccccc2)C1=O,C63139335_decoy,CP3A4,Decoy,0,-7.8701,-9.63,-2.22,-8.275945359928366
S=C1[NH+]=N[C@H](c2cccnc2)N1/N=C/c1ccccc1Br,C38906158_decoy,CP3A4,Decoy,0,-7.77249,-7.38,-2.88,-6.166174791958664
CC(C)(C)[NH+]1CCCN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)CC1,C63724098_decoy,CP3A4,Decoy,0,-8.13636,-8.78,-1.06,-8.88102727657337
c1sc(C2CCCC2)nc1C[NH+]1CCC[C@@H](c2nnc3n2CCCCC3)C1,C63993907_decoy,CP3A4,Decoy,0,-8.94108,-8.56,-4.24,-6.740463758032538
CCOc1ccc2c(c1)C[NH+](Cc1csc(-c3cnn(C)c3)n1)CC2,C64013321_decoy,CP3A4,Decoy,0,-10.0207,-8.38,-0.78,-7.742944658534308
COC(=O)CCC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2[C@H]1c1ccccc1F,C64045204_decoy,CP3A4,Decoy,0,-7.96157,-9.87,-2.96,-8.03551505064854
C[C@@H](OC[C@H]1CCCO1)C(=O)N1CC=C(C2=c3ccc(F)cc3=[NH+]C2)CC1,C64120909_decoy,CP3A4,Decoy,0,-8.71871,-7.4,-1.97,-6.228271503401676
COc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2cnn(C)c2)c1,C64152152_decoy,CP3A4,Decoy,0,-7.97552,-8.7,-2.84,-6.880722126840143
Cc1csc(N2CCC[NH+](CC(=O)N(C)[C@H](C)c3cccs3)CC2)n1,C64637116_decoy,CP3A4,Decoy,0,-8.76093,-8.2,-2.97,-7.07783006913931
CC(C)[NH+]1CCC(N(C)S(=O)(=O)c2ccc(Cl)nc2Cl)CC1,C66096459_decoy,CP3A4,Decoy,0,-8.9776,-6.67,-2.9,-6.690958497368098
CC1CCC([NH+]2CCC(N(C)S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1,C66103404_decoy,CP3A4,Decoy,0,-10.2004,-9.08,-3.66,-7.508868005886466
Cc1ccc(/C=C/S(=O)(=O)N(C)C2CC[NH+](C3CCOCC3)CC2)cc1,C66103461_decoy,CP3A4,Decoy,0,-8.0465,-7.99,-2.71,-6.341504958234711
CC[NH+](Cn1nc(N2CCOCC2)sc1=S)[C@@H]1CCCC[C@@H]1C,C66793686_decoy,CP3A4,Decoy,0,-9.26217,-7.63,-2.22,-6.80491467879505
Cc1cccn2cc(CC(=O)N3C[C@@H]([NH+](C)C)Cc4ccccc43)nc12,C67208303_decoy,CP3A4,Decoy,0,-6.93972,-8.32,-2.0,-6.447406936330645
C[NH+](C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2ccc3c(c2)COC3)C1,C67244477_decoy,CP3A4,Decoy,0,-7.95564,-9.03,-1.47,-6.846408178514191
Cc1cccn2cc(CN(C)[C@@H](c3ccc(F)cc3)c3ncccn3)[nH+]c12,C67400192_decoy,CP3A4,Decoy,0,-7.55384,-9.74,-1.54,-6.919150799224179
CCCCC(=O)N1CCC2(CCC([NH+]3CC(n4cccn4)C3)CC2)CC1,C67472646_decoy,CP3A4,Decoy,0,-8.88677,-7.38,-3.7,-6.273343850975455
C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccncc1,C04271563_decoy,CP3A4,Decoy,0,-8.50287,-8.07,-2.88,-6.689750268021281
COc1cc(C(=O)N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)cc(OC)c1OC,C00783049_decoy,CP3A4,Decoy,0,-8.34859,-8.36,-3.1,-7.59175403984384
COc1cc2c(cc1OC)[C@H](C)[NH+]([C@@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2,C05389114_decoy,CP3A4,Decoy,0,-9.2528,-8.56,-2.39,-7.132586463496791
Cn1c(=O)c2sc3c(c2n(CC[NH+]2CCCCC2)c1=O)COC(C)(C)C3,C06759197_decoy,CP3A4,Decoy,0,-8.47571,-8.39,-1.88,-6.483200103383647
Cc1cccc2nc(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(=O)n12,C07606367_decoy,CP3A4,Decoy,0,-8.63186,-9.71,-1.26,-6.57098994763594
c1ccc(-n2nnnc2C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1,C09645164_decoy,CP3A4,Decoy,0,-7.84864,-9.45,-3.25,-7.39542629752537
CCOc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1=O,C09871208_decoy,CP3A4,Decoy,0,-8.65246,-10.01,-1.42,-7.776144575176686
CCN(c1ccc(-c2csc(N3CC[NH+](C)CC3)n2)cc1)S(C)(=O)=O,C08993877_decoy,CP3A4,Decoy,0,-9.72719,-6.98,-2.99,-5.97469046000161
S=c1n(C[NH+]2CCCC2)nc([C@H]2COc3ccccc3O2)n1-c1ccccc1,C03362759_decoy,CP3A4,Decoy,0,-8.69243,-9.96,-2.64,-8.02618620955428
CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2,C14753030_decoy,CP3A4,Decoy,0,-8.87006,-8.7,-4.6,-8.504229450788541
C[C@H]1CCCN(c2ncc(C(=O)N3CCCC[C@@H]3CC[NH+]3CCCC3)cn2)C1,C19496640_decoy,CP3A4,Decoy,0,-8.47161,-9.3,-0.77,-8.021939980922621
c1coc(-c2cc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)no2)c1,C22780606_decoy,CP3A4,Decoy,0,-8.73475,-10.57,-4.24,-7.309986278127264
Cc1ccccc1CN1CC[NH+](Cn2nc(-c3ccoc3C)n(C)c2=S)CC1,C24439378_decoy,CP3A4,Decoy,0,-9.15694,-8.27,-3.5,-7.491470806129822
COc1cc2oc(=O)c3c(c2cc1OC)CCN(CC[NH+]1CC2CCC(CC2)C1)C3,C27756319_decoy,CP3A4,Decoy,0,-9.56037,-8.57,-2.07,-7.562075022009753
C[C@@H](C(=O)N1CCC[C@@H]1c1cccs1)[NH+]1CCN(c2cc(C#N)ccn2)CC1,C29451263_decoy,CP3A4,Decoy,0,-8.00742,-9.14,-0.94,-7.092704408179418
Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C(C)C)c(C)[nH+]1,C33615779_decoy,CP3A4,Decoy,0,-8.71318,-9.1,-2.88,-7.273743036861823
CC(C)(C)C[NH+]1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1,C36216572_decoy,CP3A4,Decoy,0,-8.37213,-7.99,-5.14,-7.007715429827508
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccncc1)N(CC[NH+](C)C)C3=O,C38728200_decoy,CP3A4,Decoy,0,-8.40696,-9.42,-4.63,-7.772058147990761
FC(F)[C@@H]1N=N[C@H](S)N1/N=C/C1=CN=[NH+][C@H]1c1ccc(Br)cc1,C39441907_decoy,CP3A4,Decoy,0,-8.25683,-8.23,-3.16,-6.352342447832435
CC(C)[NH+]1CCN(C(=O)c2cc(C3=CN=NC3)nc3ccc(Cl)cc23)CC1,C39442894_decoy,CP3A4,Decoy,0,-8.57968,-8.26,-1.61,-6.521993656755216
Cc1ncc2c(c1-c1noc([C@@H]3C=CC=[NH+]3)n1)CCN(C1Cc3ccccc3C1)C2,C39478321_decoy,CP3A4,Decoy,0,-9.21664,-10.77,-2.94,-9.26969994984064
Cc1cccc(-n2c(SCC(=O)C3=[NH+]C=CC3)nc3ccccc3c2=O)n1,C39733386_decoy,CP3A4,Decoy,0,-9.18813,-8.82,-2.85,-7.989296903328743
COc1cc2c(cc1OC)[C@H]([C@@H]1C=c3cc(C)ccc3=[NH+]C1=O)N(C(C)=O)CC2,C40010275_decoy,CP3A4,Decoy,0,-8.22301,-9.3,-1.54,-6.608041438698447
CCCCn1cnc2sc(C(=O)N(C)C3CC[NH+](C)CC3)c(C)c2c1=O,C41293259_decoy,CP3A4,Decoy,0,-9.07299,-7.18,-3.81,-7.475735711895968
Cc1ccc(CN2C[C@H]3C[C@@H](c4cccn4-c4ccccn4)[NH+]4CCC[C@]34C2=O)o1,C43608485_decoy,CP3A4,Decoy,0,-8.31231,-8.98,-2.22,-7.005752571861531
Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)Cn1ncc(Cl)c(Cl)c1=O,C47982862_decoy,CP3A4,Decoy,0,-7.91902,-7.54,-2.11,-6.883264243762016
Cc1csc2[nH+]c(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc(=O)n12,C49611699_decoy,CP3A4,Decoy,0,-7.95347,-9.15,-2.49,-6.1950039477799885
CCOC(=O)c1c(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CC[NH+](C)C2,C27529475_decoy,CP3A4,Decoy,0,-8.39113,-7.53,-2.08,-6.665878487709071
Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1cc(=O)n2ccsc2[nH+]1,C55941559_decoy,CP3A4,Decoy,0,-7.80401,-9.15,-1.77,-6.959341974402533
Cc1cccc2[nH+]c(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc(=O)n12,C57303529_decoy,CP3A4,Decoy,0,-6.81961,-10.58,-1.7,-5.940720702148988
O=C([C@@H]1CC(c2ccc(Cl)s2)=NO1)N1CCN(c2cccc[nH+]2)CC1,C54868217_decoy,CP3A4,Decoy,0,-8.98735,-8.68,-3.47,-6.958301498958181
COc1ccc(CN2CC(=O)N3[C@H](C)[C@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc1,C63137328_decoy,CP3A4,Decoy,0,-8.61751,-9.99,-2.83,-7.869229390535477
COc1cccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C4CC4)CC(=O)N32)c1,C63137555_decoy,CP3A4,Decoy,0,-8.39539,-8.72,-4.62,-6.554556117699399
COCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)C1=O,C63141922_decoy,CP3A4,Decoy,0,-7.55654,-10.27,-4.25,-7.371313330308162
COc1ccc2c(c1)=C(C)[C@@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[NH+]=2,C63832772_decoy,CP3A4,Decoy,0,-8.07968,-8.14,-2.98,-6.632896857272985
C[NH+]1CCN(C(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)CC1,C63886392_decoy,CP3A4,Decoy,0,-8.87074,-7.81,-2.48,-6.572620077281554
COc1ccc2c(c1)C[NH+](Cn1nc(Cc3csc(C)n3)oc1=S)CC2,C64028715_decoy,CP3A4,Decoy,0,-9.4466,-7.19,-2.8,-7.029579636505524
Cc1nc(C)n(CC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2C2CCCCC2)n1,C64061336_decoy,CP3A4,Decoy,0,-8.65343,-9.5,-3.92,-7.457816673418447
CC(=O)N1N=C([C@H]2C(=O)[NH+]=c3ccccc3=C2c2ccccc2)C[C@@H]1[C@@H]1CC=CO1,C64076211_decoy,CP3A4,Decoy,0,-9.41518,-10.01,-1.07,-8.72291324042141
CCOC(=O)[C@H]1CCCN(C(=O)c2csc([C@H]3C=c4ccccc4=[NH+]3)n2)C1,C64411077_decoy,CP3A4,Decoy,0,-8.59481,-8.32,-4.84,-7.817063155624657
Cc1noc(C)c1CN1CC[NH+](Cc2nn(-c3ccccc3)c3c2CCC3)CC1,C64568798_decoy,CP3A4,Decoy,0,-6.76566,-8.83,-1.91,-6.375340713411209
CC[NH+]1CCN(C(=O)[C@H](C)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,C65061834_decoy,CP3A4,Decoy,0,-8.46734,-7.46,-4.09,-6.841853917382742
COc1ccc(S(=O)(=O)N(C)C2CC[NH+](C3CCOCC3)CC2)c(C)c1,C66103459_decoy,CP3A4,Decoy,0,-8.37123,-7.29,-1.93,-7.109991085937676
Cc1cccn2c(=O)cc(CN(C)[C@H](c3ccc(F)cc3)c3ncccn3)[nH+]c12,C66881479_decoy,CP3A4,Decoy,0,-6.89168,-10.24,-1.71,-7.04513699441284
Cc1csc2[nH+]c(CN(C)[C@@H](c3ccc(F)cc3)c3ncccn3)cc(=O)n12,C66882370_decoy,CP3A4,Decoy,0,-8.91524,-8.38,-1.17,-7.283312172759135
c1cnc(-c2nc(C[NH+]3CCC[C@H]3c3cccc4c3OCCO4)cs2)nc1,C66898978_decoy,CP3A4,Decoy,0,-8.69149,-9.07,-0.9,-5.9657665182484045
C[NH+](C)[C@@H]1Cc2ccccc2N(C(=O)CCc2nc(-c3cccs3)no2)C1,C67207030_decoy,CP3A4,Decoy,0,-7.68029,-8.33,-3.24,-6.386612200012608
C[NH+](C)[C@H]1Cc2ccccc2N(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)C1,C67210056_decoy,CP3A4,Decoy,0,-8.12938,-9.42,-1.55,-7.506517464137105
CCN(C(C)=O)c1nc(C[NH+]2CCC[C@@H]2c2cccc3c2OCCO3)cs1,C67231182_decoy,CP3A4,Decoy,0,-7.67632,-7.72,-3.67,-6.899848401650806
C[NH+](C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1,C67244571_decoy,CP3A4,Decoy,0,-7.25747,-8.55,-0.95,-5.74100342112839
CN(C)c1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](Cc3ccc(CO)o3)C2)cc1,C03841920_decoy,CP3A4,Decoy,0,-8.34265,-8.74,-1.11,-6.937032275859121
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3ccc(F)cc3)C2)cc1,C05413675_decoy,CP3A4,Decoy,0,-7.0802,-9.42,-4.22,-8.07107460711615
Cc1c(C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)sc2nc3n(c(=O)c12)CCCC3,C06841175_decoy,CP3A4,Decoy,0,-9.88996,-9.65,-4.81,-10.82123294732862
C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(O)c1,C08373810_decoy,CP3A4,Decoy,0,-8.54559,-9.77,-3.27,-7.434685821498838
C[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1,C09465380_decoy,CP3A4,Decoy,0,-8.91763,-11.46,-4.45,-9.236833699354785
O=C(COc1coc(C[NH+]2CCc3ccccc3C2)cc1=O)Nc1cccc2ccccc12,C10166351_decoy,CP3A4,Decoy,0,-8.99454,-10.64,-1.83,-8.586355991947643
Cc1ccc(NC(=O)C[NH+](Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(Br)c1,C10833993_decoy,CP3A4,Decoy,0,-8.58357,-8.73,-2.9,-7.651560271423449
Cc1ccc(C[NH+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)s1,C11814366_decoy,CP3A4,Decoy,0,-7.94309,-9.81,-2.16,-7.012938617041355
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H]([NH2+]Cc2cnc(N3CCOCC3)s2)C1,C11842411_decoy,CP3A4,Decoy,0,-10.1681,-9.78,-1.19,-7.863892388540649
COc1ccccc1[C@@H]1C[NH+](CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1,C12034366_decoy,CP3A4,Decoy,0,-7.93993,-9.21,-2.94,-8.379196139082831
CC(C)S(=O)(=O)NC[C@@H]1CCC2(CC[NH+](Cc3nc4ccccc4s3)CC2)O1,C12056448_decoy,CP3A4,Decoy,0,-9.00245,-8.84,-2.22,-7.521513552759149
COc1ccccc1[C@@H]1C[NH+](CC(=O)NCc2cccc(C)n2)Cc2ccccc2O1,C12149251_decoy,CP3A4,Decoy,0,-7.60005,-9.98,-3.82,-7.537194235984118
Cc1ccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2cnc(N3CCOCC3)s2)cc1C,C12589812_decoy,CP3A4,Decoy,0,-10.1359,-9.54,-2.82,-7.851727589154224
O=C(C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(F)c(F)c1,C14328009_decoy,CP3A4,Decoy,0,-8.06174,-5.51,-3.75,-4.319486776134297
COc1ccc(-n2ncc([C@@H](C)[NH2+]Cc3ccc(C#Cc4cncnc4)cc3)c2C)cc1,C14958487_decoy,CP3A4,Decoy,0,-9.44123,-7.7,-3.62,-6.748622377100352
Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)[NH+](C)C)o1,C15860373_decoy,CP3A4,Decoy,0,-8.28853,-7.68,-4.41,-7.978059109632437
C=CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H](NCc1ccc(Cl)s1)C2,C14754975_decoy,CP3A4,Decoy,0,-10.6012,-8.58,-2.44,-8.136149231242475
CN1CCCc2cc([C@@H](CNS(=O)(=O)c3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21,C21775197_decoy,CP3A4,Decoy,0,-9.40233,-8.85,-1.79,-7.373795031494391
Cc1cc(CN2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Br)cc3F)CC2)on1,C22255040_decoy,CP3A4,Decoy,0,-7.66694,-8.72,-1.49,-8.558359129482762
O=C(C[NH+]1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1Sc1ccccc1,C22793838_decoy,CP3A4,Decoy,0,-8.21366,-9.18,-2.51,-8.511489617462708
Cc1nc(N2CCC([NH2+]C[C@H]3CCS(=O)(=O)C3)CC2)nc2cc3c(cc12)CCC3,C23192613_decoy,CP3A4,Decoy,0,-9.91834,-9.61,-0.99,-7.86542273630545
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCC[NH+]1Cc1csc(-c2ccsc2)n1,C24215820_decoy,CP3A4,Decoy,0,-9.40572,-9.94,-2.09,-8.458152182907089
C[C@H](C(=O)Nc1ccccc1OC(F)F)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1,C25604400_decoy,CP3A4,Decoy,0,-8.7518,-8.48,-1.37,-7.519747364054864
Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)c(C)c1,C25677442_decoy,CP3A4,Decoy,0,-8.85939,-8.55,-2.8,-8.781713000071877
CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]C2CCCCCC2)cc1,C32536498_decoy,CP3A4,Decoy,0,-9.4624,-8.53,-1.34,-6.929307514697609
C[C@@H](CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)[NH+]1CCc2sccc2C1,C32429415_decoy,CP3A4,Decoy,0,-9.8023,-10.96,-2.88,-9.949759901870872
C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[NH+](CC(=O)N3CCCC3)C[C@H]12,C35871863_decoy,CP3A4,Decoy,0,-8.74714,-9.42,-2.6,-8.680511683586875
CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2C[C@H](c2ccccc2)[NH+](C)C)c2ccccc21,C36353973_decoy,CP3A4,Decoy,0,-8.45716,-10.57,-3.39,-7.96284233561151
C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[NH+]1CCc2sccc2C1,C36647721_decoy,CP3A4,Decoy,0,-9.89016,-7.76,-3.79,-7.706843471329703
Cc1ccc(-c2cc(C(=O)NCCCn3cc[nH+]c3)c3cc(Br)ccc3n2)o1,C13153092_decoy,CP3A4,Decoy,0,-9.1632,-8.32,-2.05,-7.430238981355858
CSc1ncccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1,C38672806_decoy,CP3A4,Decoy,0,-9.69779,-8.22,-5.07,-8.0945174301725
CCC(=O)N1CCc2cc(C(=O)Nc3nc(C[NH+]4C[C@H](C)C[C@@H](C)C4)cs3)ccc21,C40144348_decoy,CP3A4,Decoy,0,-9.89132,-9.56,-2.28,-8.272850777762669
C[C@H](CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)[NH+]1CCc2sccc2C1,C46644957_decoy,CP3A4,Decoy,0,-10.7308,-9.51,-3.54,-8.321046165451987
Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)C2)cc1,C46729436_decoy,CP3A4,Decoy,0,-9.2845,-8.67,-3.43,-8.384782765919278
Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)C2)cc1,C46729438_decoy,CP3A4,Decoy,0,-9.61075,-9.22,-3.82,-9.681406293060684
CC[NH+]1CCc2nc(-c3ccccc3)n(CC(=O)Nc3c(C)cc(C)cc3C)c(=O)c2C1,C49400664_decoy,CP3A4,Decoy,0,-8.29145,-10.24,-5.24,-8.511330142710177
O=C1[C@H](Cc2ccccc2)[NH2+]C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1CC1CC1,C36029865_decoy,CP3A4,Decoy,0,-9.19241,-10.01,-2.15,-8.557347717652602
C[C@@H]1C[C@H](C)C[NH+](Cc2csc(NC(=O)c3ccc(N4CCCC4=O)cc3)n2)C1,C14528605_decoy,CP3A4,Decoy,0,-9.86154,-9.55,-1.59,-7.952876718511209
CN(Cc1ccc(Br)s1)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1,C26383399_decoy,CP3A4,Decoy,0,-8.95388,-8.27,-1.75,-8.502543750880902
O=C1C[C@H](N2CC[NH+]=C2C2=C(O)/C(=C/c3ccccc3)CC2)C(=O)N1c1ccccc1,C17859627_decoy,CP3A4,Decoy,0,-9.07456,-10.26,-2.42,-7.937885167899322
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@@H](c3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1,C63138982_decoy,CP3A4,Decoy,0,-9.27004,-10.53,-1.2,-8.033985393332118
CCc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1,C63375059_decoy,CP3A4,Decoy,0,-9.03141,-11.06,-2.84,-8.836270833997087
O=C(NCCC1=c2cc(F)ccc2=[NH+]C1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1,C63491536_decoy,CP3A4,Decoy,0,-8.94576,28.97,-2.52,7.69563286297377
Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCC1=c2ccccc2=[NH+][C@H]1C,C63513872_decoy,CP3A4,Decoy,0,-8.41004,-8.27,-2.14,-7.750729121784042
COc1ccc2c(c1)=C(CCN[C@@H]1CC(=O)N(c3ccc(F)c(Cl)c3)C1=O)C[NH+]=2,C63626181_decoy,CP3A4,Decoy,0,-8.66138,-9.77,-2.91,-7.291301057734201
Cc1ncc2c(c1CNC(=O)[C@@H]1C=c3ccccc3=[NH+]1)CCN(C(=O)CC1=CCCCC1)C2,C64053674_decoy,CP3A4,Decoy,0,-10.0066,-10.45,-3.11,-9.049802423683762
O=C(Nc1cccc([C@H]2C=c3ccccc3=[NH+]2)c1)C1CCN(C(=O)[C@@H]2CCOC2)CC1,C64143463_decoy,CP3A4,Decoy,0,-9.02615,-10.34,-4.18,-7.846657502097691
COc1ccc2c(c1)=C(CCN1C[C@H](C(=O)Nc3ccc4c(c3)CCC4)CC1=O)C[NH+]=2,C64481763_decoy,CP3A4,Decoy,0,-9.63701,-9.42,-3.55,-7.849326789163787
C[C@H](C(=O)NCc1ccc(N(C)C)cc1)C1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1,C64540696_decoy,CP3A4,Decoy,0,-9.59788,-9.57,-2.47,-7.776630558409789
CC1=c2cc(C)ccc2=[NH+][C@@H]1[C@@H]1NC(CCN(C)C(=O)c2c(F)cccc2F)=NO1,C65182781_decoy,CP3A4,Decoy,0,-7.63525,-9.39,-2.15,-7.671944629444799
CC(C)c1ccc(N(CC(=O)N/N=C/c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1,C02176211_decoy,CP3A4,Decoy,0,-8.56521,-9.93,-2.24,-8.296677284381033
COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,C01167213_decoy,CP3A4,Decoy,0,-8.91973,-10.23,-3.59,-8.24568031259389
CC(=O)c1cccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1,C02872029_decoy,CP3A4,Decoy,0,-8.83796,-9.55,-3.98,-8.216152196134978
CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1,C09846348_decoy,CP3A4,Decoy,0,-9.59492,-9.31,-4.39,-8.922539662342965
C[C@@H](Oc1ccccc1F)c1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)o1,C09882540_decoy,CP3A4,Decoy,0,-7.41405,-9.27,-1.52,-6.974497265316675
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C,C02658737_decoy,CP3A4,Decoy,0,-9.01031,-8.71,-3.53,-8.106196895031934
CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1,C12597846_decoy,CP3A4,Decoy,0,-9.20031,-7.65,-3.09,-7.688478707446966
CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1[C@@H](C)Oc1ccccc1,C13567167_decoy,CP3A4,Decoy,0,-9.58943,-9.02,-2.61,-9.892362226113802
COc1ccc(SCCCC(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1,C13667269_decoy,CP3A4,Decoy,0,-10.6543,-9.17,-4.02,-8.068420100373208
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)Nc3c(C)cccc3C)c2C)cc1,C14672257_decoy,CP3A4,Decoy,0,-9.65741,-9.48,-2.91,-7.956414549025488
CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1,C14710133_decoy,CP3A4,Decoy,0,-8.74126,-9.85,-1.95,-8.888735478052865
CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1C,C14754140_decoy,CP3A4,Decoy,0,-9.00557,-9.44,-1.18,-8.065106938929807
COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)ccc1OC(C)C,C15527844_decoy,CP3A4,Decoy,0,-9.58031,-8.94,-3.62,-8.092143551081072
COc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C,C15748777_decoy,CP3A4,Decoy,0,-8.86516,-7.68,-2.71,-6.934600571494711
CCOc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1,C15800509_decoy,CP3A4,Decoy,0,-9.65802,-8.64,-3.93,-7.088689219868637
Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1,C16792719_decoy,CP3A4,Decoy,0,-9.44095,-10.59,-3.67,-8.25428072979003
C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(-c3ccccc3)sc2c1=O,C21494563_decoy,CP3A4,Decoy,0,-8.22312,-9.34,-1.56,-7.716311722721181
Cc1nc(-c2ccsc2)sc1C(=O)O[C@H](C)C(=O)c1ccc(NC(=O)C(C)C)cc1,C22001800_decoy,CP3A4,Decoy,0,-10.33,-8.51,-3.63,-8.300661248108065
COc1cc(/C=C/C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1,C25469777_decoy,CP3A4,Decoy,0,-9.05115,-9.62,-3.08,-8.059186158301676
C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1,C26864509_decoy,CP3A4,Decoy,0,-8.10911,-9.85,-3.12,-8.567702178738195
COc1ccc(CCNC(=O)COC(=O)c2c3c(nc4ccc(C)cc24)CCCC3)cc1,C28830897_decoy,CP3A4,Decoy,0,-9.61887,-9.98,-4.35,-9.329748765417303
CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1,C00877974_decoy,CP3A4,Decoy,0,-10.8359,-11.29,-4.11,-10.307511423139076
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(C#N)=C/c1ccccc1OC,C01925815_decoy,CP3A4,Decoy,0,-9.32272,-8.89,-2.48,-8.151995468081674
Cc1ccc(CN(CC(=O)N/N=C\c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1,C33459925_decoy,CP3A4,Decoy,0,-7.70268,-8.84,-1.6,-7.635587635069433
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2n1C,C35386742_decoy,CP3A4,Decoy,0,-10.5801,-9.28,-3.63,-7.860946718887247
O=C(NCCCN1CCCCCC1=O)c1ccccc1CSc1nc2ccccc2o1,C36717815_decoy,CP3A4,Decoy,0,-9.57398,-8.55,-3.05,-8.197488888057403
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1,C36801921_decoy,CP3A4,Decoy,0,-8.51168,-8.44,-1.95,-7.267137524037176
CCCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)CC)CC3)o1,C37605222_decoy,CP3A4,Decoy,0,-9.91572,-9.87,-1.66,-8.80809579819768
Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCc3ccco3)c3ccccc32)c1,C00781529_decoy,CP3A4,Decoy,0,-9.1686,-9.92,-3.47,-7.778995313039847
Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c3ccccc32)c1,C00781539_decoy,CP3A4,Decoy,0,-9.58757,-9.57,-3.38,-7.649469546131355
CCOc1ccccc1NS(=O)(=O)c1c(-c2ccc(C)cc2)csc1C(=O)OC,C08605307_decoy,CP3A4,Decoy,0,-8.88018,-8.62,-3.47,-7.888184099426964
CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3F)n2C2CC2)cc1,C21266697_decoy,CP3A4,Decoy,0,-9.3757,-10.27,-0.96,-8.28132810779975
CCCc1cc(-c2nnc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n2C)cs1,C39968295_decoy,CP3A4,Decoy,0,-9.02639,-9.1,-2.77,-7.667948463443867
CCOc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC,C40338917_decoy,CP3A4,Decoy,0,-8.32093,0.63,-3.11,-3.3948347424141434
C=CCNC(=O)c1cc2ccc(OC(=O)/C(=C/c3ccccc3)c3ccccc3)cc2oc1=O,C40893724_decoy,CP3A4,Decoy,0,-9.46967,-9.59,-5.16,-8.949390044959893
CC(C)n1c(S[C@@H](C)C(=O)Nc2ccccc2F)nnc1[C@H](C)Oc1ccccc1F,C19985194_decoy,CP3A4,Decoy,0,-9.1338,-8.68,-3.89,-8.100281706209907
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)[C@@H](C)c2ccc(F)cc2)C1=O,C45353422_decoy,CP3A4,Decoy,0,-8.25658,-8.2,-3.41,-7.6116607042983695
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)[C@H](C)c2ccc(F)cc2)C1=O,C45353430_decoy,CP3A4,Decoy,0,-8.56335,-9.28,-4.18,-8.252384851525704
COc1cc(OC)cc([C@H](CC(=O)N[C@@H](C)C(C)C)c2cnc3ccc(Cl)cn23)c1,C04156275_decoy,CP3A4,Decoy,0,-8.60298,-8.54,-2.72,-8.021316626494501
COC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc(Cl)c(Cl)c2)n1,C00961740_decoy,CP3A4,Decoy,0,-10.3578,-8.16,-4.13,-8.627033161122746
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC(F)F)cc1,C57460715_decoy,CP3A4,Decoy,0,-7.19653,-9.13,-3.11,-6.765121975690089
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCc1nc(C(C)C)no1,C57990960_decoy,CP3A4,Decoy,0,-9.2511,-8.66,-3.12,-7.190482133901404
COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCCC2=CCCCC2)c1,C21002925_decoy,CP3A4,Decoy,0,-9.16265,-8.93,-2.62,-8.281734893694143
CCc1ccc(OCC(=O)N/N=C(/C)c2ccc(OC)cc2OC)c(Br)c1,C35264253_decoy,CP3A4,Decoy,0,-8.16652,-7.52,-4.65,-6.989533936041711
CC(C)COc1ccccc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,C59783068_decoy,CP3A4,Decoy,0,-10.1156,-9.9,-2.46,-8.49451647992063
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)c2ccccc12,C60029728_decoy,CP3A4,Decoy,0,-8.73968,-8.65,-3.8,-7.971181892174551
CSc1nc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c2ccccn12,C60062494_decoy,CP3A4,Decoy,0,-9.05607,-9.6,-3.91,-8.361178046670876
COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H](CCSC)N1C(=O)[C@H]2CCCC[C@@H]2C1=O,C09050522_decoy,CP3A4,Decoy,0,-10.2651,-8.35,-2.63,-11.561577987976808
CCCCOc1ccccc1[C@@H]1CC(=O)NC2=NC(SCc3ccccc3F)=NC(=O)[C@H]21,C64774161_decoy,CP3A4,Decoy,0,-9.99822,-8.59,-2.4,-8.757209390061597
CCOc1ccc(OCC)c(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c1,C65085127_decoy,CP3A4,Decoy,0,-9.13114,-7.96,-2.17,-9.136139176996767
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(OC)c(OC)c2)C1=O,C02967452_decoy,CP3A4,Decoy,0,-8.19786,-7.88,-4.1,-7.238894644716013
CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2,C02861024_decoy,CP3A4,Decoy,0,-9.10982,-9.06,-3.81,-7.808627180163176
CCOc1cc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc(OCC)c1OCC,C08956137_decoy,CP3A4,Decoy,0,-9.17246,-8.19,-4.3,-7.864450846293259
CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(CC)c2=O)cc1,C08974295_decoy,CP3A4,Decoy,0,-9.92972,-9.74,-5.57,-9.528583511079784
CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3ccc(Br)cc3)o2)cc1,C09289454_decoy,CP3A4,Decoy,0,-9.4378,-8.96,-2.65,-7.189087080226538
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C(C#N)=C/c1ccc(OC)cc1,C01261071_decoy,CP3A4,Decoy,0,-10.6545,-8.76,-3.25,-8.808717507087136
Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc([C@H](C)Oc3ccccc3F)o2)c2ccccc2)c1,C09446324_decoy,CP3A4,Decoy,0,-9.65767,-10.29,-2.46,-9.58654238327722
Cc1cccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1,C09595301_decoy,CP3A4,Decoy,0,-9.64521,-10.59,-3.28,-9.5357852095177
Cc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1,C09840797_decoy,CP3A4,Decoy,0,-8.28671,-9.15,-3.49,-7.623537628051487
CCOc1ccccc1NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](CC)C3)n1C,C10440370_decoy,CP3A4,Decoy,0,-9.43779,-10.21,-3.64,-8.448328853520474
COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c1,C10859228_decoy,CP3A4,Decoy,0,-10.48,-8.63,-2.27,-7.188276975514682
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)sc(C)c1C,C06547933_decoy,CP3A4,Decoy,0,-8.93614,-9.6,-3.12,-8.861208406707332
CC[C@H](C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1CC,C12807752_decoy,CP3A4,Decoy,0,-7.45325,-8.8,-2.74,-8.469368631442237
CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1,C02342106_decoy,CP3A4,Decoy,0,-9.21967,-8.92,-4.21,-8.407048546916275
CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1,C02437935_decoy,CP3A4,Decoy,0,-7.87288,-10.75,-3.96,-7.766854046743496
COc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1OC(=O)c1cccs1,C14359306_decoy,CP3A4,Decoy,0,-10.3548,-9.1,-2.44,-12.6888700252269
COc1ccc(N(CCC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)cc2C)cc1,C15352518_decoy,CP3A4,Decoy,0,-9.69706,-8.56,-2.06,-9.61771360497468
CCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)cc1,C15881152_decoy,CP3A4,Decoy,0,-8.98136,-9.02,-4.16,-8.899656757016277
CCCC[C@H](CC)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(Br)c2)s1,C16572209_decoy,CP3A4,Decoy,0,-9.43808,-7.84,-4.12,-8.076452865090841
CCOc1c(Br)cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1OC,C01782579_decoy,CP3A4,Decoy,0,-9.92056,-7.64,-3.62,-8.3554696519313
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)c(Cl)c1,C20249328_decoy,CP3A4,Decoy,0,-9.47021,-7.87,-3.0,-10.201255243671536
CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C,C20356147_decoy,CP3A4,Decoy,0,-9.08152,-8.77,-3.05,-7.563509451971676
CC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,C20983687_decoy,CP3A4,Decoy,0,-9.98664,-9.2,-3.94,-8.40290664718146
CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)NCc4ccc(OC)cc4)n3C)cc2C1,C10440202_decoy,CP3A4,Decoy,0,-12.4476,-8.84,-1.96,-9.864153528899784
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2F)n1-c1ccccc1,C21366500_decoy,CP3A4,Decoy,0,-9.94988,-10.62,-3.23,-9.494642740240703
COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2C)n1-c1ccc(C)cc1,C21370169_decoy,CP3A4,Decoy,0,-9.82687,-9.37,-4.37,-9.012127337106485
CCC[C@@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CC[C@H](C)C3,C21464640_decoy,CP3A4,Decoy,0,-9.86084,-9.14,-2.95,-8.440138709433521
COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1,C22362520_decoy,CP3A4,Decoy,0,-9.20143,-10.12,-1.39,-8.45913725749694
CC1CCN(c2ccc([C@H](C)NC(=O)CN(c3ccccc3C(C)C)S(C)(=O)=O)cc2)CC1,C22426116_decoy,CP3A4,Decoy,0,-9.85906,-9.42,-4.0,-9.067999093255082
COc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2-c2ccccc2)cc1,C22706832_decoy,CP3A4,Decoy,0,-8.50356,-10.86,-3.29,-9.051596517523336
CCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CC[C@@H](C)C3,C11066687_decoy,CP3A4,Decoy,0,-10.6322,-9.11,-1.23,-9.5964613649211
CCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,C28632276_decoy,CP3A4,Decoy,0,-9.94847,-8.7,-2.43,-8.470171061471097
CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)cc(C)c2c1,C33087776_decoy,CP3A4,Decoy,0,-11.0392,-9.46,-3.87,-9.37927225683954
CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc(C)c1-c1ccc(C)cc1,C13056338_decoy,CP3A4,Decoy,0,-10.9261,-8.37,-2.36,-8.605706398132304
CCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1,C35665500_decoy,CP3A4,Decoy,0,-10.5337,-10.26,-1.99,-12.365403266113852
O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1,C02329719_decoy,CP3A4,Decoy,0,-10.2234,-9.3,-2.59,-8.202444922508066
C=CCSc1nnc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)s1,C38645851_decoy,CP3A4,Decoy,0,-11.002,-8.39,-3.25,-9.149507890961493
CC(C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1,C21604640_decoy,CP3A4,Decoy,0,-9.82648,-10.21,-2.25,-8.702737476285215
Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(C)cc3C)n2-c2ccccc2)cc1,C39762644_decoy,CP3A4,Decoy,0,-9.75461,-9.83,-3.69,-8.61167561567084
CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)C1CC1,C40361588_decoy,CP3A4,Decoy,0,-8.32224,-8.96,-4.37,-8.716501142772954
Cc1ccc(C)c(-c2csc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)c1,C40935620_decoy,CP3A4,Decoy,0,-8.71495,-9.23,-2.25,-10.68872324318918
CCOC(=O)c1cc(Cl)c(NC(=O)[C@H](C)Oc2cccc(Br)c2)cc1OC,C41016805_decoy,CP3A4,Decoy,0,-8.97711,-8.59,-1.91,-7.583091473419722
CC(C)CCNC(=O)[C@]1(C)Cn2c(ccc2-c2ccco2)C(=O)N1C[C@@H](C)c1ccccc1,C21864740_decoy,CP3A4,Decoy,0,-8.89705,-9.4,-2.22,-8.597701280393009
CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1,C16458188_decoy,CP3A4,Decoy,0,-10.7852,-10.05,-1.91,-8.08241212918488
COc1ccccc1NC(=O)[C@H](C)OC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C,C45795408_decoy,CP3A4,Decoy,0,-8.42259,-8.94,-2.07,-7.866011717100426
COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C,C45795409_decoy,CP3A4,Decoy,0,-8.02861,-9.36,-3.77,-7.036331932867922
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(-c2cccc(Br)c2)o1,C45943365_decoy,CP3A4,Decoy,0,-10.5962,-9.41,-4.72,-8.498813851960197
CCc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1,C59372716_decoy,CP3A4,Decoy,0,-9.6194,-9.35,-2.64,-8.575256403107748
CC(C)OCCCN1C(=O)[C@@H]2N=NC(c3ccccc3O)=C2[C@@H]1c1ccc(C(C)(C)C)cc1,C09409108_decoy,CP3A4,Decoy,0,-9.77935,-9.33,-2.32,-7.832778234019778
Cc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NCCC4=CCCCC4)n3)CC2)c1,C65151395_decoy,CP3A4,Decoy,0,-11.0229,-9.62,-1.52,-8.418089945944507
CSC(SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O,C05063478_decoy,CP3A4,Decoy,0,-9.31973,-6.01,-3.86,-7.488975350229798
CCC(=O)[C@H](C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C([C@@H](C)C(=O)CC)=N4)n2C1=O,C05813537_decoy,CP3A4,Decoy,0,-9.91813,-9.49,-3.27,-10.263196848909594
CCCC(=O)Nc1nnc(CCOCCOCCc2nnc(NC(=O)CCC)s2)s1,C06471596_decoy,CP3A4,Decoy,0,-9.38217,-7.68,-1.71,-10.36333139367256
CCC[C@@H](C(=O)NC(C)(C)C)N(CCCOCC)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1,C06500933_decoy,CP3A4,Decoy,0,-9.62105,-8.0,-3.87,-9.617290933568809
CCC[C@H](C(=O)NCCC(C)C)N(CCCOCC)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1,C06501447_decoy,CP3A4,Decoy,0,-9.74501,-8.63,-2.6,-8.781229226314291
CCOC(=O)CC[C@@H]1C(=O)[C@](C)(C(=O)OCC)CC[C@@H]1C(C(=O)OCC)C(=O)OCC,C08637039_decoy,CP3A4,Decoy,0,-9.3845,-6.72,-2.65,-8.609362977705949
COC(=O)C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC,C08767018_decoy,CP3A4,Decoy,0,-7.14025,-5.15,-2.29,-6.126933822811767
CC(=O)N[C@H]1[C@@H](OCCCCCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,C09592223_decoy,CP3A4,Decoy,0,-7.27378,-7.71,-5.38,-7.380982911581615
CCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2NCCO)c(C(=O)OCC)c1C,C09162628_decoy,CP3A4,Decoy,0,-10.0408,-7.92,-2.17,-8.231144848973525
CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(=O)OCC)cc1,C09826325_decoy,CP3A4,Decoy,0,-9.63806,-7.62,-4.82,-8.211269671283917
CCOC1=N/C(=C/c2[nH]c(OCC)c(CC(=O)OC)c2C(=O)OC)C(C(=O)OC)=C1CC(=O)OC,C12339359_decoy,CP3A4,Decoy,0,-9.04342,-7.63,-4.07,-8.917891760733442
CCC[C@@H](C(=O)NC(C)(C)C)N(CC(=O)OCC)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1,C06500931_decoy,CP3A4,Decoy,0,-8.56159,-8.13,-3.51,-8.196924627885325
CCC[C@@H](C(=O)NCCC(C)C)N(CCCOCC)C(=O)c1snc(C(N)=O)c1N,C06501144_decoy,CP3A4,Decoy,0,-8.96436,-7.23,-2.44,-7.291637862695428
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1,C12493192_decoy,CP3A4,Decoy,0,-7.66881,-7.85,-2.65,-7.920136921259314
CC(=O)N[C@H]1[C@H](OCCCCN=[N+]=[N-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,C12655870_decoy,CP3A4,Decoy,0,-6.03842,-6.57,-3.71,-6.269615265956859
CCOC(=O)CCCCC(=O)N1CCOCCOCCN(C(=O)CCCCC(=O)OCC)CCOCC1,C13596357_decoy,CP3A4,Decoy,0,-9.87273,-8.24,-3.17,-8.961820636209618
COc1ccc(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cc1-n1cnnn1,C15108610_decoy,CP3A4,Decoy,0,-8.54257,-7.32,-2.14,-7.757739875839923
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1SCCS1,C15635967_decoy,CP3A4,Decoy,0,-9.423,-6.73,-1.86,-7.804247177232284
CCCCCCc1nc(SCC(=O)NCCCC(=O)OC)c2c(=O)n(C)c(=O)n(CCC)c2n1,C19317749_decoy,CP3A4,Decoy,0,-10.1089,-8.49,-3.64,-9.262728482890486
COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCCCSc1ccccc1,C19356196_decoy,CP3A4,Decoy,0,-8.4171,-8.78,-3.81,-7.658347404184141
CCOCCC[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)OCC)cc1,C20155184_decoy,CP3A4,Decoy,0,-8.51321,-8.03,-3.15,-7.794255562477619
CCOC(=O)CCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,C22058525_decoy,CP3A4,Decoy,0,-7.74355,-7.48,-3.95,-6.382392592187466
C=CCc1ccc(OCC(=O)N(CCCCC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c(OC)c1,C22992391_decoy,CP3A4,Decoy,0,-9.3743,-7.98,-2.8,-10.012888250817054
CCCCCCNC(=O)Cc1csc(NC(=O)CN(CCOC)C(=O)c2ccco2)n1,C33702173_decoy,CP3A4,Decoy,0,-9.14136,-6.79,-3.29,-7.793132916840416
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-],C34253924_decoy,CP3A4,Decoy,0,-6.99642,-7.18,-2.95,-7.043842826893281
CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](O)[C@]2(O)COC(=O)CC(C)C,C35271601_decoy,CP3A4,Decoy,0,-10.5239,-8.6,-3.41,-9.28800505882078
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)CCC[C@@H](CC(N)=O)CC(=O)[O-],C35464505_decoy,CP3A4,Decoy,0,-9.24295,-7.61,-4.0,-8.850921000401717
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NC1CCCCC1,C10038400_decoy,CP3A4,Decoy,0,-8.80845,-7.3,-3.44,-8.26767629270804
CCOC(=O)c1sc2nc(C[NH+](CCCOC)C[C@H](O)COc3ccccc3C)[nH]c(=O)c2c1C,C35747049_decoy,CP3A4,Decoy,0,-10.4319,-8.4,-4.53,-9.305218184105115
CCCCCCN(C(=O)COC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,C36521071_decoy,CP3A4,Decoy,0,-9.28066,-9.52,-3.88,-9.041589114878468
CCCCC/C=C/C(=O)N(CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,C36563689_decoy,CP3A4,Decoy,0,-9.18528,-9.56,-5.13,-10.397188477021688
[O-]/[N+](C[C@H](O)COc1ccccc1)=N\OCO/N=[N+](\[O-])C[C@@H](O)COc1ccccc1,C12631284_decoy,CP3A4,Decoy,0,-6.9531,-7.69,-3.87,-7.393121932379721
O=C(CCCCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-])N/N=C/c1ccccc1[N+](=O)[O-],C08756573_decoy,CP3A4,Decoy,0,-8.73731,-8.43,-4.09,-7.919615247231424
COC(=O)CCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,C39937224_decoy,CP3A4,Decoy,0,-7.76374,-7.39,-2.92,-6.748902667481548
CCOc1ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC,C04527822_decoy,CP3A4,Decoy,0,-9.35461,-7.78,-3.47,-8.486576203872898
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1,C40019280_decoy,CP3A4,Decoy,0,-10.5413,-9.15,-4.1,-10.252755454464044
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2CCOCCO)ccc1OCCC(C)C,C40068030_decoy,CP3A4,Decoy,0,-10.4649,-8.52,-3.97,-9.63831746908583
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nnc(N(C(C)=O)c2ccc(C)cc2)s1,C40151285_decoy,CP3A4,Decoy,0,-8.80725,-7.96,-4.68,-8.10674959005614
CCOC(=O)c1c(C)oc(NC(=O)[C@H](CC)n2c(N)nnc2SCC(=O)OC)c1C(=O)OCC,C40174078_decoy,CP3A4,Decoy,0,-7.85784,-7.02,-4.26,-7.399057123625773
COC(=O)CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,C44169199_decoy,CP3A4,Decoy,0,-7.43183,-7.22,-2.55,-6.978499505024219
CCCc1c(OCCCCc2nnnn2CCCC(=O)OCC)ccc2c(=O)ccoc12,C44604294_decoy,CP3A4,Decoy,0,-9.31573,-7.92,-2.73,-9.14727473526089
N#CCCOCCN(CCOCCC#N)c1ccc(/N=N\c2ccc([N+](=O)[O-])cc2Cl)cc1,C31361879_decoy,CP3A4,Decoy,0,-8.74021,-7.07,-4.44,-8.699007333620635
COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)CCCC(C)C)cc1OC,C27935738_decoy,CP3A4,Decoy,0,-9.33653,-7.17,-1.64,-8.308384241825912
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O,C13298565_decoy,CP3A4,Decoy,0,-8.17179,-6.91,-4.03,-7.538066422549357
CCS[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O,C33761266_decoy,CP3A4,Decoy,0,-7.59887,-6.6,-3.33,-7.4381260025030524
CC[C@@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O,C26378490_decoy,CP3A4,Decoy,0,-9.92456,-8.18,-2.18,-9.262473977128458
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21,C64859532_decoy,CP3A4,Decoy,0,-13.2193,-8.79,-3.65,-11.000753758331042
COc1c(O)c(CCCCCCCCCCO)c(C)c(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1OC,C65742903_decoy,CP3A4,Decoy,0,-8.12244,-7.65,-2.62,-7.04034203668924
COC(=O)CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,C65743227_decoy,CP3A4,Decoy,0,-7.82643,-7.04,-3.01,-7.597791361120826
CCCCOC(=O)C[C@H]1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)N(CCC)CCC)c1,C66228369_decoy,CP3A4,Decoy,0,-8.92165,-8.24,-4.6,-10.2042203069504
O=C(OC[C@H](O)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1,C05341335_decoy,CP3A4,Decoy,0,-8.64213,-10.08,-3.31,-9.9189239688174
CC(C)CCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCC(C)C)c2)c1,C03017877_decoy,CP3A4,Decoy,0,-10.6788,-8.56,-3.92,-10.22047065972168
CCCCC(=O)N[C@@](Nc1sc(C)c(CC)c1C(=O)OC)(C(=O)OCC)C(F)(F)F,C08445330_decoy,CP3A4,Decoy,0,-9.02273,-6.64,-3.84,-7.301201402174392
CCCCOC(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1,C08773972_decoy,CP3A4,Decoy,0,-9.80555,-8.57,-4.64,-9.8465960444897
CCOc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OCC(=O)[O-],C09235924_decoy,CP3A4,Decoy,0,-6.86711,-9.41,-5.07,-7.322695204186666
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)c1C,C09440993_decoy,CP3A4,Decoy,0,-9.9902,-8.51,-4.12,-8.614203150769452
CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2CC)c1,C09525764_decoy,CP3A4,Decoy,0,-8.55042,-8.43,-2.66,-6.829843175035268
CCCC[C@H](CC)CNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O,C09589618_decoy,CP3A4,Decoy,0,-9.09233,-7.83,-4.06,-8.26214216991036
CCN(CCCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1cccc(C)c1,C09775595_decoy,CP3A4,Decoy,0,-11.0292,-9.5,-3.13,-10.277971359582953
CC[C@H](C)OC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC(C)C)cc1,C09783773_decoy,CP3A4,Decoy,0,-9.83672,-8.23,-4.24,-11.05423936974108
CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)CC)cc2)cc(OCC)c1OCC,C10000324_decoy,CP3A4,Decoy,0,-8.83473,-7.9,-5.12,-7.816174022745377
CCCCOc1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)cc1OCC,C10001994_decoy,CP3A4,Decoy,0,-9.55327,-8.15,-2.52,-8.545495612004673
CCCCOc1ccc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OCC,C10001995_decoy,CP3A4,Decoy,0,-9.45212,-9.01,-2.21,-10.485537336983612
CCCCOc1ccc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1OCC,C10002335_decoy,CP3A4,Decoy,0,-9.28201,-7.87,-3.48,-7.900092619842459
CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(NCCOC)s1,C10022445_decoy,CP3A4,Decoy,0,-10.7157,-6.94,-3.89,-8.401976272451636
CCCCCOc1c(/C=N/NC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cccc1OC,C10039715_decoy,CP3A4,Decoy,0,-8.48702,-8.54,-3.82,-8.043354862846424
CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c1C,C10291645_decoy,CP3A4,Decoy,0,-10.5593,-8.52,-2.99,-8.778949822227426
CCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(O[C@@H](C)CC)cc1,C10294566_decoy,CP3A4,Decoy,0,-9.94836,-8.27,-3.84,-9.25148819648963
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C,C10472373_decoy,CP3A4,Decoy,0,-10.5188,-7.85,-3.4,-7.603576782202152
CCOc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OCC,C10610260_decoy,CP3A4,Decoy,0,-8.87275,-9.29,-3.34,-8.440421151703132
CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1,C11041081_decoy,CP3A4,Decoy,0,-9.13913,-7.03,-4.54,-6.779063544979679
CCOCCOc1ccccc1NC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1,C10507570_decoy,CP3A4,Decoy,0,-10.9297,-7.37,-3.94,-8.204842002575264
CC[C@@H](NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)NCCCCCC(=O)[O-],C13591524_decoy,CP3A4,Decoy,0,-10.675,-9.42,-3.56,-8.704439757486641
O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-],C14016276_decoy,CP3A4,Decoy,0,-7.52763,-7.74,-2.37,-6.849118964747499
CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1,C14036904_decoy,CP3A4,Decoy,0,-11.9538,-8.04,-3.51,-11.576336551041496
CC(C)CCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCC(C)C,C14663824_decoy,CP3A4,Decoy,0,-9.64883,-8.33,-2.59,-7.990740262001687
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)cc1,C15098054_decoy,CP3A4,Decoy,0,-10.3803,-9.7,-4.02,-10.108795771180938
CCCC[C@H](CC)C(=O)N(CC(=O)NCC(=O)Nc1ccc(OC)cc1)Cc1ccco1,C16614315_decoy,CP3A4,Decoy,0,-8.9077,-7.74,-4.33,-7.283386449693432
CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1OCC,C16645291_decoy,CP3A4,Decoy,0,-9.13439,-8.34,-3.23,-8.470436933874607
CCOc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1OCC,C19351470_decoy,CP3A4,Decoy,0,-9.12259,-8.53,-2.88,-7.148318161597556
CC(C)C(=O)Nc1nnc(CCCCCCCCc2nnc(NC(=O)C(C)C)s2)s1,C17208222_decoy,CP3A4,Decoy,0,-9.63198,-8.05,-1.26,-9.5288326200981
CCOC(=O)Cc1csc(SCc2c(C(=O)OCC)sc(N)c2C(=O)OCC)n1,C21744695_decoy,CP3A4,Decoy,0,-11.2076,-7.09,-2.92,-7.926311857754957
COc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(OC)cc2)c2ccccc2)cc1,C26893780_decoy,CP3A4,Decoy,0,-9.43567,-8.83,-2.86,-7.981691993457789
C=C[C@@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO,C31170304_decoy,CP3A4,Decoy,0,-9.43368,-7.32,-1.55,-7.959160760281181
CCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1CCCOCC,C35062779_decoy,CP3A4,Decoy,0,-8.44803,-8.37,-3.15,-9.107735077061117
CCCC[C@H](CC)C(=O)N[C@H](C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1)[C@@H](C)CC,C35300526_decoy,CP3A4,Decoy,0,-9.42862,-8.82,-3.21,-8.62742530680931
CCCC[C@H](CC)C(=O)N[C@@H](C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1)[C@@H](C)CC,C35300534_decoy,CP3A4,Decoy,0,-10.2943,-8.27,-3.26,-7.835890364396785
CCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2CCC[NH+](CC)CC)ccc1O,C35444751_decoy,CP3A4,Decoy,0,-9.71022,-9.31,-2.21,-9.48027661386191
C=CCC[C@@H](O)CNc1ccc(-n2nc(OCCOCC)nc2-c2ccc(C)cc2)cc1,C36145720_decoy,CP3A4,Decoy,0,-10.5478,-8.16,-3.52,-8.658597961427207
CCCCC[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)[C@@H]1CCC(=O)N1,C36504686_decoy,CP3A4,Decoy,0,-8.6337,-8.24,-3.94,-8.693670218228412
CCCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@H](C(=O)NCCCC)c1ccc(O)c(OC)c1,C36513958_decoy,CP3A4,Decoy,0,-8.35666,-8.42,-3.23,-8.346479856520821
CCCCCCN(C(=O)COC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36520950_decoy,CP3A4,Decoy,0,-8.66108,-9.05,-2.3,-8.59178290430766
CCCCCC(=O)N(CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1cccc(O)c1,C36574968_decoy,CP3A4,Decoy,0,-9.3926,-9.19,-3.62,-8.772456807546943
CCCCC(=O)N(CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(O)c(OC)c1,C36579081_decoy,CP3A4,Decoy,0,-9.87288,-9.27,-4.09,-9.521480239236102
CCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCC,C03001520_decoy,CP3A4,Decoy,0,-9.92816,-7.34,-5.16,-8.382564750553124
CCCC/C=C/CCN1C(=O)[C@H]2[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[NH2+][C@@](CC(=O)[O-])(C(=O)[O-])[C@@H]2C1=O,C44173240_decoy,CP3A4,Decoy,0,-8.27041,-10.86,-3.5,-8.464827041463845
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1nnc(S[C@H](C)CC)s1,C59265777_decoy,CP3A4,Decoy,0,-9.62503,-8.71,-5.82,-7.818102978240159
CCOc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccccc2OCC)C(C)C)cc1,C16721704_decoy,CP3A4,Decoy,0,-9.23802,-9.34,-3.26,-8.465522975861484
CCCCCCN/C(SCC(=O)Nc1c(C)cccc1C(C)C)=C(/C#N)C(=O)N1CCN(C)CC1,C25265982_decoy,CP3A4,Decoy,0,-10.3158,-8.3,-4.21,-8.878724500461724
CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)([O-])OC[C@@H](O)CO,C64859400_decoy,CP3A4,Decoy,0,-8.06851,-6.34,-2.32,-7.239498597789722
CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,C06193129_decoy,CP3A4,Decoy,0,-10.4862,-8.38,-3.26,-8.141553263324173
CCOc1cc(/C=N/NC(=O)C(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1,C09233232_decoy,CP3A4,Decoy,0,-10.4136,-10.28,-3.34,-8.938918272569923
CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1,C09269594_decoy,CP3A4,Decoy,0,-11.278,-7.87,-2.89,-10.63928157104556
C=CCNc1nc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)cs1,C10136204_decoy,CP3A4,Decoy,0,-9.8679,-8.5,-2.87,-7.627283190623666
CCOc1cc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc(OCC)c1OCC,C10004229_decoy,CP3A4,Decoy,0,-11.1727,-8.39,-1.89,-8.90050803278147
COCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCC(C)C,C10123130_decoy,CP3A4,Decoy,0,-9.09287,-8.03,-4.6,-7.910336419875233
CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1,C13621191_decoy,CP3A4,Decoy,0,-8.65675,-8.09,-2.43,-7.91738409900835
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1Oc1nnnn1-c1ccccc1,C13729618_decoy,CP3A4,Decoy,0,-8.21877,-9.81,-2.56,-7.564133388618853
CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1,C14021989_decoy,CP3A4,Decoy,0,-8.8799,-8.16,-3.89,-8.31234665249236
CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC)cc2)cc1,C14022065_decoy,CP3A4,Decoy,0,-9.1025,-7.49,-2.97,-8.28095420282496
CC[C@H](C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1OCC(C)C,C14035310_decoy,CP3A4,Decoy,0,-9.80642,-9.02,-2.76,-8.825536842108392
CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCC(C)C)cc1,C14035439_decoy,CP3A4,Decoy,0,-10.0352,-8.37,-5.02,-12.68433038406238
COCCCN/C(=N\C(=S)Nc1cc(OC)c(Cl)cc1OC)Nc1nc(C)cc(C)n1,C14158662_decoy,CP3A4,Decoy,0,-9.43904,-7.32,-3.13,-7.17284028655558
CCCCN(C(=O)COc1ccc(C(=O)CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,C14624217_decoy,CP3A4,Decoy,0,-8.6421,-8.26,-3.1,-8.08953151574916
CCCCCC(=O)NNC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1,C14662158_decoy,CP3A4,Decoy,0,-8.12563,-7.14,-4.16,-6.9056112550060975
CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCOCC)cc1Br,C14663627_decoy,CP3A4,Decoy,0,-9.82713,-6.39,-2.64,-6.381750460161265
CCCCN(C(=O)c1cc(Cl)c(OCCC)c(OCC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,C14720389_decoy,CP3A4,Decoy,0,-9.1221,-8.23,-3.87,-8.550947750393634
CCOc1ccc(NC(=O)CCC(=O)NNC(=O)[C@@H](CC)Oc2ccc(-c3ccccc3)cc2)cc1,C14768668_decoy,CP3A4,Decoy,0,-9.13805,-9.36,-3.79,-8.851647156791715
CC[C@@H](C)NC(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(C(=O)N[C@H](C)CC)cc2)cc1,C14838479_decoy,CP3A4,Decoy,0,-9.67138,-9.3,-4.19,-9.90729760951924
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NOC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,C15776990_decoy,CP3A4,Decoy,0,-9.44907,-8.25,-4.48,-9.174826438859489
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1,C16688631_decoy,CP3A4,Decoy,0,-7.98615,-8.42,-3.47,-7.4543666050603825
Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@@H](C)CCCC(C)C)n2N)c1,C19352862_decoy,CP3A4,Decoy,0,-9.39681,-8.35,-3.89,-6.823488710023469
COc1ccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(C)cc3)n[nH]2)cc1OCn1cccn1,C20424559_decoy,CP3A4,Decoy,0,-10.6659,-9.42,-4.18,-10.277098852179655
CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2N)cc1,C20527724_decoy,CP3A4,Decoy,0,-10.1043,-8.05,-4.24,-8.224401827148752
CCOc1ccc(NC(=O)CCSc2n[nH]c(N/N=C/c3ccc(O)c(OCC)c3)n2)cc1,C21084018_decoy,CP3A4,Decoy,0,-9.61155,-9.37,-3.24,-7.41839010273311
CCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1OCC,C22557020_decoy,CP3A4,Decoy,0,-9.79079,-8.36,-1.74,-8.868116593804757
Nc1nc(=O)c(CCCNc2ccc(CCCCNC(=O)c3ccccc3)cc2)c(-c2ccccc2)[nH]1,C17040514_decoy,CP3A4,Decoy,0,-10.1428,-9.52,-3.52,-9.054707383009688
CCOP(=O)(CCC[C@H](O)CNc1nc(N)nc(Cl)c1/N=N/c1ccc(Cl)cc1)OCC,C17258672_decoy,CP3A4,Decoy,0,-7.50415,-7.72,-3.78,-6.416311237655717
CCCCc1ccc(C(=O)OCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)cc1,C21738587_decoy,CP3A4,Decoy,0,-10.0764,-8.5,-4.77,-9.290944798860355
COCCC[NH+](Cc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1)C[C@H](O)COC(C)(C)C,C36205663_decoy,CP3A4,Decoy,0,-8.7784,-7.9,-3.37,-7.45406096152627
COCCC[NH+](Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C,C36206312_decoy,CP3A4,Decoy,0,-10.496,-7.95,-2.87,-9.660912380294567
CCC[NH+](Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C,C36206324_decoy,CP3A4,Decoy,0,-8.13055,-7.88,-2.4,-8.06633561778054
CCCCCCN(C(=O)c1c(O)cccc1O)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(O)cc(O)cc1O,C36514518_decoy,CP3A4,Decoy,0,-9.76048,-9.27,-5.32,-9.40179095570052
CCCCCCN(C(=O)c1c(O)cccc1O)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1O,C36514540_decoy,CP3A4,Decoy,0,-8.98018,-9.55,-3.13,-9.358942878065418
CCCCCCN(C(=O)C=C(C)C)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(O)cc(O)cc1O,C36516717_decoy,CP3A4,Decoy,0,-9.076,-9.2,-2.96,-9.180080720248506
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)/C(C#N)=C\c1ccc(O)c(O)c1,C17259530_decoy,CP3A4,Decoy,0,-11.962,-10.14,-3.56,-12.16714286143952
COc1ccc(CNC(=S)N/N=C(C)\C=N\NC(=S)NCc2ccc(OC)cc2)cc1,C16855308_decoy,CP3A4,Decoy,0,-9.58153,-7.95,-2.28,-7.363692969264547
C=CCC[C@H](O)C[NH+](Cc1nc2sc(C(=O)OCC=C)c(C)c2c(=O)[nH]1)Cc1ccco1,C40404891_decoy,CP3A4,Decoy,0,-10.0613,-8.48,-2.31,-8.20395376750161
O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCCNc1ccc(C(F)(F)F)cn1,C46815021_decoy,CP3A4,Decoy,0,-8.90245,-7.84,-2.77,-7.1123077670641095
CCCCn1c(N)c(N(CC)C(=O)CN[C@H](c2ccc([C@@H](C)CC)cc2)C(C)C)c(=O)[nH]c1=O,C58052875_decoy,CP3A4,Decoy,0,-9.44547,-8.83,-3.61,-9.183616389381282
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1,C58884471_decoy,CP3A4,Decoy,0,-10.1809,-8.91,-4.11,-9.994316579846222
CCCCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(OC)cc3OC)n2)s1,C59022846_decoy,CP3A4,Decoy,0,-12.1171,-7.91,-3.28,-8.378201597220693
CCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,C14033024_decoy,CP3A4,Decoy,0,-9.78867,-7.82,-2.49,-9.8246668155389
CC(C)(C)c1ccc(OCC(=O)NC(=S)NCCCNc2ccc([N+](=O)[O-])cc2Cl)cc1,C59337278_decoy,CP3A4,Decoy,0,-10.1869,-7.85,-1.84,-7.638633610438105
CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccc(NC(=O)OC(C)(C)C)c(OC)c1,C59802647_decoy,CP3A4,Decoy,0,-9.93876,-8.39,-2.51,-9.20276325866898
C=CCNC(=O)CCSc1n[nH]c(N/N=C/c2ccc(COc3ccc(F)cc3)o2)n1,C59818173_decoy,CP3A4,Decoy,0,-9.51564,-8.57,-3.75,-6.872574294830176
CCCCCN(C(=O)COc1ccc(C)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O,C29366220_decoy,CP3A4,Decoy,0,-8.3574,-7.61,-2.02,-8.239487756107764
CCCN(CCC)C(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1,C66082385_decoy,CP3A4,Decoy,0,-9.50097,-7.81,-4.66,-7.731147013109632
CCCN(CCC)C(=O)c1cccc(NC(=O)CNc2cccc(C(=O)N[C@H](C)CC)c2)c1,C66084958_decoy,CP3A4,Decoy,0,-10.2537,-8.17,-2.77,-8.703239749647409
CCN(C(=O)c1ccc(NC(=O)CNc2ccc(C(=O)NCCCOC)cc2)cc1)c1ccccc1,C66088817_decoy,CP3A4,Decoy,0,-10.013,-8.28,-3.73,-8.248089331272396
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@@H]1CCS(=O)(=O)C1,C03372959_decoy,CP3A4,Decoy,0,-9.79202,-10.53,-2.05,-9.19178769003542
Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1,C01450281_decoy,CP3A4,Decoy,0,-10.6707,-8.97,-4.23,-8.473250423257195
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1,C09543609_decoy,CP3A4,Decoy,0,-11.4559,-9.69,-2.91,-12.158593404147524
CCc1ccc([C@H]2SCC(=O)N2CCN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1,C09634833_decoy,CP3A4,Decoy,0,-10.225,-8.88,-3.24,-9.036930523513792
CCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O,C09985437_decoy,CP3A4,Decoy,0,-10.0122,-9.55,-3.98,-8.516134660860018
O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N(Cc1ccccn1)c1nc2ccccc2s1,C10064893_decoy,CP3A4,Decoy,0,-9.77693,-10.3,-3.99,-8.758669181432746
O=C([C@@H]1CCCCN1S(=O)(=O)c1cccs1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,C10065416_decoy,CP3A4,Decoy,0,-10.2139,24.49,-3.24,6.743607399548489
O=C([C@H]1CCCCN1S(=O)(=O)c1cccs1)N(Cc1ccco1)c1nc2ccc(F)cc2s1,C10786410_decoy,CP3A4,Decoy,0,-10.2599,-10.41,-1.85,-10.5250377182938
Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C11143391_decoy,CP3A4,Decoy,0,-9.7366,-9.75,-4.06,-8.850465219600913
CC[C@@H](C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)[C@H]1CCS(=O)(=O)C1,C11217956_decoy,CP3A4,Decoy,0,-10.3635,-8.74,-2.35,-8.84783511011816
CCCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nc2sc3c(c2c1=O)CCC3,C11294466_decoy,CP3A4,Decoy,0,-10.1826,-9.35,-4.89,-8.693773414678363
CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1,C12494070_decoy,CP3A4,Decoy,0,-12.5388,-5.32,-2.44,-6.874670957348585
CCOc1cc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)cc(OCC)c1OCC,C12495106_decoy,CP3A4,Decoy,0,-11.4685,-8.56,-3.28,-8.764727627656805
O=S(=O)(c1ccc(N2CCOCC2)c(/N=C/c2c(F)c(F)c(F)c(F)c2F)c1)N1CCOCC1,C12600144_decoy,CP3A4,Decoy,0,-10.0607,-9.91,-2.41,-11.243670177887232
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(Br)ccc21,C09662984_decoy,CP3A4,Decoy,0,-9.67283,-7.39,-2.65,-7.232112412537666
Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,C13499948_decoy,CP3A4,Decoy,0,-10.556,-9.76,-3.41,-9.3270312188771
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12,C13775120_decoy,CP3A4,Decoy,0,-10.269,-10.56,-4.48,-8.69434114979672
COc1cccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)N=C(C)C2C(=O)OC[C@H]2CCCO2)c1OC,C13943591_decoy,CP3A4,Decoy,0,-10.9582,-9.25,-3.45,-9.556777830186794
COc1ccc(/C=C2\CS/C(=C\c3ccc(OC)c(Cn4cccn4)c3)C2=O)cc1Cn1cccn1,C20151945_decoy,CP3A4,Decoy,0,-10.4945,-9.23,-4.37,-9.99266725632388
Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4cn(CCC#N)c5ccccc45)C3=O)CC2)cc1Cl,C20266084_decoy,CP3A4,Decoy,0,-14.4484,-11.53,-1.81,-10.860690204666842
C[C@H](Sc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)C(=O)N1CCOCC1,C20882384_decoy,CP3A4,Decoy,0,-10.8268,-9.81,-3.51,-8.848903487331544
CC(C)CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3,C20984541_decoy,CP3A4,Decoy,0,-9.85698,-9.18,-3.57,-8.706472713309202
Cc1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)cc1C,C23459040_decoy,CP3A4,Decoy,0,-12.2762,-9.11,-4.14,-9.331927560787497
O=C(Cn1nnc2ccccc21)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1,C24092613_decoy,CP3A4,Decoy,0,-9.93041,-8.87,-2.26,-8.601352685546491
C=CCn1c(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)nc2ccccc21,C24535016_decoy,CP3A4,Decoy,0,-9.76247,-10.14,-3.89,-9.619442145949929
Cc1cc(C(=O)COC(=O)c2csc3ccccc23)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,C24835763_decoy,CP3A4,Decoy,0,-10.0815,-10.91,-2.92,-9.261441651919707
CCOC(=O)C(CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)(c1ccccc1)c1ccccc1,C13833197_decoy,CP3A4,Decoy,0,-9.68916,-9.94,-3.63,-9.384541382661116
O=S(=O)(CCSc1nnc(N2CCCC2)n1Cc1ccco1)c1ccc(Br)cc1,C28483933_decoy,CP3A4,Decoy,0,-10.9407,-8.32,-2.81,-8.946039769776274
C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)C[C@@H](C)O1,C33445631_decoy,CP3A4,Decoy,0,-11.0021,-10.44,-4.45,-8.81055650721701
O=S(=O)(c1cccc2cccnc12)N(CCc1csc2nc(-c3ccccc3)cn12)C[C@@H]1CCCO1,C33617671_decoy,CP3A4,Decoy,0,-9.7822,-10.04,-3.73,-9.003011403010328
C[C@@H]1CN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)C[C@H](C)O1,C16460702_decoy,CP3A4,Decoy,0,-11.4482,-10.46,-3.52,-9.264057732551317
CCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)ccc1OCc1ccccc1,C35514601_decoy,CP3A4,Decoy,0,-9.9114,2.24,-3.47,-3.154961311819561
COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1OC(F)F,C35671680_decoy,CP3A4,Decoy,0,-9.4013,-8.99,-2.91,-9.532050974314478
COC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2ccc(Br)cc2)c(C)n1C,C35868380_decoy,CP3A4,Decoy,0,-9.16434,-8.79,-2.68,-7.863625867529502
COc1ccc(Br)cc1CN(C)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,C32962397_decoy,CP3A4,Decoy,0,-9.96784,-7.44,-3.57,-7.721867152290213
CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC,C03018632_decoy,CP3A4,Decoy,0,-10.7143,-8.54,-4.45,-9.204614225608507
Cc1ccc(-c2csc3ncn(CC(=O)N(C4CCCC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C,C08943498_decoy,CP3A4,Decoy,0,-11.1676,-10.0,-1.7,-9.516857690195309
CC[C@H](C)CC1=C2C(=O)N=C(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)N=C2S[C@@H]1C,C38769481_decoy,CP3A4,Decoy,0,-12.386,-9.08,-2.58,-10.66617817728709
O=C([C@@H]1S[C@H]2C(=CC=C[C@H]2[N+](=O)[O-])[C@@H]1Cl)N(CC1=CC=C[C@H]2N=CC=C12)CC1=CC=C[C@H]2N=CC=C12,C38777334_decoy,CP3A4,Decoy,0,-10.5242,-10.18,-3.98,-9.53118685475178
Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc2c1C,C36706582_decoy,CP3A4,Decoy,0,-10.6669,-9.73,-3.27,-10.173105602884055
CC1=C(CCC(=O)N2CC[C@H]3C(=C[C@H](c4cccc5nc(C)ccc45)C(=O)N3CC3CC3)C2)[C@@H](C)N=N1,C39337865_decoy,CP3A4,Decoy,0,-9.54338,-10.93,-4.44,-8.917530347037077
O=S(=O)(Oc1ccccc1)[C@@H]1CC[C@@]2(C[C@H](Br)CN2S(=O)(=O)Oc2ccccc2)C1,C39508540_decoy,CP3A4,Decoy,0,-10.0844,21.74,-4.17,4.738808610362834
CC(C)S(=O)(=O)[C@@H]1CCC[C@]2(CCC[C@H](S(=O)(=O)C(C)C)N2S(=O)(=O)c2ccccc2)C1,C39526959_decoy,CP3A4,Decoy,0,-10.3242,-10.07,-3.33,-9.081497893919725
Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c1C,C39836074_decoy,CP3A4,Decoy,0,-9.56123,-10.39,-3.84,-8.204730832524934
CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1OCC,C39876926_decoy,CP3A4,Decoy,0,-10.4081,3.01,-4.48,-3.274737634485512
CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccccc3)CC2)SC1=S,C39989852_decoy,CP3A4,Decoy,0,-10.6074,-9.16,-3.65,-9.132401024581108
CC(C)c1ccccc1-n1c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O,C16718124_decoy,CP3A4,Decoy,0,-7.77371,-9.66,-2.27,-8.014764349260401
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3csc(-c4ccnc(CC)c4)n3)n(C3CCCC3)c2C)C1,C44162817_decoy,CP3A4,Decoy,0,-11.2073,-10.27,-1.37,-9.905183880172958
COC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](C)Oc1c(F)c(F)c(F)c(F)c1F,C41350147_decoy,CP3A4,Decoy,0,-9.63428,-9.86,-2.87,-8.737026751478727
CCOC(=O)C1=C(C)N=C(C(=O)CS[C@H]2N=C3S[C@H]4CCCC4=C3C(=O)N2c2ccccc2)[C@@H]1C,C63567638_decoy,CP3A4,Decoy,0,-11.8057,-9.66,-1.84,-9.380367000816268
Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccc4ncsc4c3)sc2c1,C05121617_decoy,CP3A4,Decoy,0,-8.97441,-8.17,-3.73,-7.4370431391503375
Cc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1,C09328209_decoy,CP3A4,Decoy,0,-8.51573,-8.5,-4.8,-6.997575296779711
Cc1ccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc4ncsc4c3)nc2c1C,C10068488_decoy,CP3A4,Decoy,0,-10.1997,-9.06,-3.09,-8.519623212546035
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)cc1)N(CCC[NH+](C)C)C3=O,C10233143_decoy,CP3A4,Decoy,0,-9.00671,-9.7,-4.68,-8.689524537986792
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(CCC[NH+](C)C)C3=O,C10233144_decoy,CP3A4,Decoy,0,-8.33898,-8.66,-2.74,-9.10394396981222
COc1cc2c(cc1OC)C[NH+]([C@H]1CCCN(C(=O)c3scc4c3CCCC4)C1)CC2,C11816653_decoy,CP3A4,Decoy,0,-9.85763,-9.28,-1.44,-8.000446786247903
c1ccc(-c2nc3c(c(N4CC[NH+](Cc5nc6c(s5)CCCC6)CC4)n2)CCC3)cc1,C12579371_decoy,CP3A4,Decoy,0,-9.29698,-7.96,-4.41,-7.296688655315732
C(=N/N1CCN(c2cccc[nH+]2)CC1)\C1=C(Sc2nc3ccccc3s2)CCCC1,C12618346_decoy,CP3A4,Decoy,0,-11.4665,-8.98,-2.35,-7.955522803947647
CSc1nc2sc3c(c2c2nnc(SCC[NH+]4CCCC4)n12)CC[C@H](C)C3,C13728024_decoy,CP3A4,Decoy,0,-11.2188,-8.58,-4.03,-8.146817649850478
Cc1cccc(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)c1,C03568425_decoy,CP3A4,Decoy,0,-9.03726,-11.1,-3.94,-8.267684483583105
Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@H]4C[C@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1C,C01280149_decoy,CP3A4,Decoy,0,-10.6327,-9.79,-1.44,-8.403656714137645
Clc1ccc(C[NH+]2CCc3nc(-c4ccccn4)nc(N4CCCCC4)c3C2)s1,C16079890_decoy,CP3A4,Decoy,0,-10.2051,-10.1,-1.36,-8.70261443945303
C[NH+]1CC[C@]2(CCN(Cc3cn(Cc4ccccc4)nc3-c3cc4ccccc4o3)C2)C1,C19227897_decoy,CP3A4,Decoy,0,-9.70052,-10.82,-4.01,-9.23939129383358
Cc1nc(C2=CC[NH+](Cc3cccc4ccccc34)CC2)nc(N2CCOCC2)c1C,C19555256_decoy,CP3A4,Decoy,0,-9.54968,-10.72,-3.76,-9.59131488720369
Cc1cccc(-c2nnc([C@H](C)[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)c1,C22785839_decoy,CP3A4,Decoy,0,-9.66051,-11.19,-2.14,-8.728524825139738
FC(F)(F)c1ccc(-c2noc(C3CC[NH+](Cc4ccc(Cl)s4)CC3)n2)cn1,C24879097_decoy,CP3A4,Decoy,0,-8.85993,-10.31,-3.77,-6.87132550339193
O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12,C09424178_decoy,CP3A4,Decoy,0,-9.53714,-11.63,-2.1,-8.628823925910126
Cc1ccc(C[NH+]2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)c(C)c1,C34747318_decoy,CP3A4,Decoy,0,-10.7224,-2.2,-4.07,-4.662243718110704
Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(CC[NH+](C)C)C3=O,C35486525_decoy,CP3A4,Decoy,0,-8.55099,14.3,-4.68,2.2243522805454554
C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(F)cc1,C35486616_decoy,CP3A4,Decoy,0,-8.18482,-8.61,-1.32,-8.656386514735134
CC(C)c1nc(N2CCN(CC[NH+]3CCCCC3)CC2)c2c3c(sc2n1)CCCC3,C35892729_decoy,CP3A4,Decoy,0,-10.3439,-9.3,-2.27,-8.001160028367547
COc1ccc([C@H]2c3cccn3CCC[NH+]2Cc2cc(C)cc(C)c2)c(OC)c1OC,C37522527_decoy,CP3A4,Decoy,0,-8.06161,-9.28,-3.79,-7.5258092711880975
COc1ccc(C[NH+]2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c(OC)c1OC,C37523551_decoy,CP3A4,Decoy,0,-8.6701,-8.62,-2.02,-7.571623792082403
COc1ccc(C(=O)N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)c2ccccc2C)cc1,C38890569_decoy,CP3A4,Decoy,0,-8.84916,-10.07,-3.47,-8.34852477514006
COc1ccccc1N(C[C@H]1C=c2cc(C)ccc2=[NH+]C1=O)C(=O)c1cccc(C)c1,C38903370_decoy,CP3A4,Decoy,0,-8.25398,-11.64,-3.45,-8.960516892438473
C=CCN1[C@@H](S[C@H]2C(=O)[NH+]=c3ccccc3=C2c2ccccc2)N=N[C@@H]1c1ccccc1,C38915268_decoy,CP3A4,Decoy,0,-9.71098,-10.66,-3.61,-9.03017629841087
COc1ccc(/C=N/N2C(=S)N=[NH+][C@H]2c2ccc(Cl)cc2)cc1Br,C39007396_decoy,CP3A4,Decoy,0,-10.6328,-6.77,-2.17,-7.438714591238289
COc1ccc(N(C[C@@H]2C=c3cccc(C)c3=[NH+]C2=O)C(=O)c2ccccc2C)cc1,C39015986_decoy,CP3A4,Decoy,0,-8.45615,-10.27,-4.65,-8.501077280138487
Cc1nnc(S[C@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)n1C1CC1,C39455836_decoy,CP3A4,Decoy,0,-9.67246,-9.23,-4.28,-7.11926223517519
O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH+]c2sccn12,C20509575_decoy,CP3A4,Decoy,0,-6.21438,-9.95,-1.94,-6.336127867620243
O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH+]c2ccccn12,C23290498_decoy,CP3A4,Decoy,0,-6.4623,-9.94,-3.35,-7.882480979376172
Cc1nc(N2CCN(c3cccc[nH+]3)CC2)c2c(-c3ccc(F)cc3)c(C)sc2n1,C62046520_decoy,CP3A4,Decoy,0,-9.36001,-8.46,-2.23,-7.186161547020232
CCOc1ccc(-c2c(C)sc3nc(C)nc(N(C)C4CC[NH+](C)CC4)c23)cc1,C62046799_decoy,CP3A4,Decoy,0,-8.27804,-8.22,-3.3,-6.855353592309879
CCCCCN1CC(=O)N2[C@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccc(Cl)cc2)C1=O,C63137245_decoy,CP3A4,Decoy,0,-9.12319,-3.6,-5.18,-3.8846091521039625
CCCCCN1CC(=O)N2[C@H](c3cccc(C)c3)[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O,C63137500_decoy,CP3A4,Decoy,0,-9.83807,-9.4,-3.6,-8.801334409382298
Cc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1,C63138336_decoy,CP3A4,Decoy,0,-8.50328,-12.2,-3.25,-8.849359552945742
Cc1ccc(CN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c3cccc(C)c3)C2=O)cc1,C63138663_decoy,CP3A4,Decoy,0,-9.1298,-10.79,-3.55,-8.095864955879296
CC(C)CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccc(C(C)C)cc2)C1=O,C63139453_decoy,CP3A4,Decoy,0,-9.19693,-9.97,-4.14,-8.655963166624186
O=C(CSc1nc2ccccc2o1)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1C(F)(F)F,C63150940_decoy,CP3A4,Decoy,0,-8.55509,-9.45,-2.98,-7.211445381891033
CCCN1CC(=O)N2C[C@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O,C63362837_decoy,CP3A4,Decoy,0,-9.16433,-10.43,-1.03,-7.735092267490545
COc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]3[C@H]21,C63375179_decoy,CP3A4,Decoy,0,-9.2954,-11.12,-2.39,-7.9145610680959315
COc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]3[C@@H]21,C63375180_decoy,CP3A4,Decoy,0,-9.57041,-9.37,-3.3,-7.89787946281462
COc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccccc3)C3=c4ccccc4=[NH+][C@H]3[C@@H]21,C63375296_decoy,CP3A4,Decoy,0,-8.83843,-10.08,-1.32,-7.372883194653921
COc1ccc(C(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@@H]3[C@H]2c2ccc(F)cc2)cc1,C63491741_decoy,CP3A4,Decoy,0,-7.06588,2.23,-5.0,-1.9348900843330328
Cc1c(Cl)cccc1-n1c(SCC2=c3ccccc3=[NH+]C2)nnc1-c1ccncc1,C63893552_decoy,CP3A4,Decoy,0,-8.61205,-9.94,-3.19,-8.107375556614825
COc1ccc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1cccc(Cl)c1,C38990223_decoy,CP3A4,Decoy,0,-8.65048,-7.79,-3.56,-6.797608831318913
CC(C)Oc1cccc([C@H]2N=[NH+]C(=S)N2/N=C/c2cc(Br)ccc2F)c1,C39012447_decoy,CP3A4,Decoy,0,-9.90489,-9.46,-2.0,-7.926846713426347
C[C@@H]1N=N[C@H]2C(=O)N(CCC3=c4ccccc4=[NH+]C3)[C@@H](c3ccc(Br)cc3)[C@@H]12,C64600445_decoy,CP3A4,Decoy,0,-8.92579,-10.36,-1.96,-7.101288249225686
Cc1ccc(N(C)C(=O)C[NH+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1C,C35403583_decoy,CP3A4,Decoy,0,-9.26705,-10.29,-3.16,-8.515055716283918
O=C1C[C@H](N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1,C22932062_decoy,CP3A4,Decoy,0,-10.7564,-8.79,-1.25,-7.655883267094446
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O,C03840775_decoy,CP3A4,Decoy,0,-10.4162,-9.12,-3.69,-8.553282314576986
C[C@H](Sc1nnc(-c2cc(Br)ccc2O)n1C)C(=O)Nc1nccs1,C09096085_decoy,CP3A4,Decoy,0,-9.49927,-8.76,-1.59,-8.509797530649191
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br,C09260578_decoy,CP3A4,Decoy,0,-9.45882,-9.67,-3.03,-8.17366486903297
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C1=O,C03317886_decoy,CP3A4,Decoy,0,-8.91999,-10.44,-2.31,-8.376645342193703
O=C(NCCc1ccccc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12,C09597631_decoy,CP3A4,Decoy,0,-9.40303,20.72,-3.7,4.499076433127063
COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(OC)c1O,C12418367_decoy,CP3A4,Decoy,0,-9.75195,-9.09,-1.81,-7.776047284847903
Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1,C12888374_decoy,CP3A4,Decoy,0,-8.77721,-8.87,-2.66,-7.856702812672408
CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C(F)(F)F)cc3)CCCCC2)CC1,C13563201_decoy,CP3A4,Decoy,0,-7.93399,-10.16,-4.39,-8.0417276469647
Cc1c(NC(=O)CCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,C13942971_decoy,CP3A4,Decoy,0,-9.15705,-11.6,-2.18,-8.716259389422238
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)cc2)C1,C14347128_decoy,CP3A4,Decoy,0,-9.84999,-9.25,-3.18,-7.601915154516154
Cc1cc(C)c(NC(=O)CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c(C)c1,C15535755_decoy,CP3A4,Decoy,0,-9.54301,-10.51,-2.03,-12.581294571192863
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O,C15722691_decoy,CP3A4,Decoy,0,-9.60864,-9.78,-2.64,-7.779796988013075
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,C16744487_decoy,CP3A4,Decoy,0,-9.32953,-9.15,-3.82,-8.390978698565863
Cc1ccc(-n2ccnc2SCC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)cc1C,C16759376_decoy,CP3A4,Decoy,0,-8.56447,-8.18,-1.68,-7.03391669705029
C[C@@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)N(C)[C@H]1CCS(=O)(=O)C1,C16800572_decoy,CP3A4,Decoy,0,-10.2876,-8.18,-3.8,-7.371668546225629
O=C(Nc1cccc2c1CCCC2)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,C21113587_decoy,CP3A4,Decoy,0,-10.4932,-10.82,-1.53,-8.718826731231806
CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)ccc21,C21142360_decoy,CP3A4,Decoy,0,-10.0534,-4.64,-3.73,-5.617369027156092
CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC(C(N)=O)CC4)n3C)cc2C1,C23947510_decoy,CP3A4,Decoy,0,-11.5619,-9.83,-2.79,-13.661139968223331
CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC[C@@H](C(N)=O)C4)n3C)cc2C1,C24143804_decoy,CP3A4,Decoy,0,-12.4421,-9.14,-3.6,-8.929814308653778
N#Cc1ccc(N2CCC(C(=O)NCC(=O)Nc3ccccc3Br)CC2)nc1,C12758382_decoy,CP3A4,Decoy,0,-9.67201,-8.14,-3.23,-7.95196667227548
CCn1c(C)nc2cc(C(=O)NNC(=O)COc3ccc(F)cc3Br)ccc21,C24811606_decoy,CP3A4,Decoy,0,-8.34226,-10.03,-2.56,-6.916325683582333
CCc1nc(C)c2c(C)c(C(=O)N(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)sc2n1,C26262760_decoy,CP3A4,Decoy,0,-9.80267,-9.52,-3.21,-8.175433442127263
COc1ccc(NC(=O)C[C@]23CSc4[nH]c(=O)sc4[C@H]2c2ccccc2OC3=O)cc1,C28295104_decoy,CP3A4,Decoy,0,-11.0851,-9.52,-4.65,-8.656127872192114
N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(F)ccc34)CC1)CCCC2,C32104669_decoy,CP3A4,Decoy,0,-9.24554,-9.57,-4.86,-8.893609271843472
CCc1cccc2c(C3=CCN(C(=O)c4cc(S(=O)(=O)NC(C)C)cn4C)CC3)c[nH]c12,C32769378_decoy,CP3A4,Decoy,0,-9.94761,-9.49,-3.45,-10.3156907635481
CSCc1nc2sc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(C)c2c(=O)[nH]1,C23408399_decoy,CP3A4,Decoy,0,-11.8918,-8.78,-3.97,-10.604206296912794
CC(=O)N[C@@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O,C35056622_decoy,CP3A4,Decoy,0,-7.95686,-10.32,-2.12,-7.608789156250056
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@]4(O)C(C)=O)[C@H]3C[C@H](OC(C)=O)[C@@]2(O)C1,C35229637_decoy,CP3A4,Decoy,0,-10.0146,-9.59,-1.64,-10.084494931883976
NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1,C35351356_decoy,CP3A4,Decoy,0,-10.1564,-9.02,-2.98,-8.458896274666072
O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(N2CCCCC2)nc1,C25064491_decoy,CP3A4,Decoy,0,-10.1538,-8.63,-3.35,-8.561148827776824
Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1Br,C08598370_decoy,CP3A4,Decoy,0,-9.34732,-9.22,-3.15,-7.740994402745158
Cc1nc(SCc2cc3c(cc2Br)OCCO3)[nH]c(=O)c1CCC(=O)O,C13449638_decoy,CP3A4,Decoy,0,-10.0848,-7.79,-1.18,-7.323925053489728
Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)cc1,C39877085_decoy,CP3A4,Decoy,0,-9.66981,-10.06,-2.88,-8.925017668493753
CC1=C2C(=O)N=C(CSC3=NN[C@@H](C)S3)N=C2S[C@H]1C(=O)Nc1ccc(C)cc1C,C39991629_decoy,CP3A4,Decoy,0,-10.677,-10.08,-3.3,-8.095529325363911
O=C(NC[C@H]1CCCO1)[C@@H]1CCCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1,C40388029_decoy,CP3A4,Decoy,0,-9.53483,-8.6,-2.28,-7.951576456052443
CSc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1,C40547778_decoy,CP3A4,Decoy,0,-10.8872,-8.75,-4.21,-7.642622739995644
CNC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c(C)c1,C46777956_decoy,CP3A4,Decoy,0,-8.20917,-9.29,-3.87,-7.346960849477937
Cc1nnc(NC(=O)c2cc(S(=O)(=O)NC3CCCC3)c(Cl)cc2Cl)s1,C47156488_decoy,CP3A4,Decoy,0,-10.5637,-8.95,-2.83,-9.487553130852444
O=C1CN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)CCN1,C49412378_decoy,CP3A4,Decoy,0,-9.18806,-9.74,-3.62,-7.493370721497472
O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2,C20289169_decoy,CP3A4,Decoy,0,-7.70791,-9.16,-2.51,-6.706568024779505
[H]/N=C1C(=C/c2c(C)[nH]c3ccccc23)/C(=O)N=C2SC(SCCOc3ccccc3)=NN2/1,C41108449_decoy,CP3A4,Decoy,0,-9.58948,-9.86,-1.98,-8.766971940082827
Cc1c(NC(=O)CNC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,C17303404_decoy,CP3A4,Decoy,0,-8.50053,-8.65,-3.32,-6.878754556456122
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C(N)=O)s3)CC2)c1C,C58166017_decoy,CP3A4,Decoy,0,-9.12634,-9.49,-3.16,-7.571107799802112
COc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c2ccccc12,C32409542_decoy,CP3A4,Decoy,0,-9.87254,-8.85,-3.07,-8.307246978573804
COc1cccc([C@@H]2Nc3ccc(/C(C)=N/NC(=O)CC#N)cc3[C@@H]3C=CC[C@@H]32)c1OC,C36080555_decoy,CP3A4,Decoy,0,-9.18883,-8.59,-3.61,-7.48875721704937
C[C@@H]1Oc2ccc(NCC3=NC(=O)C4=C(c5ccccc5Cl)CSC4=N3)cc2NC1=O,C39936788_decoy,CP3A4,Decoy,0,-10.587,-10.14,-2.46,-7.191377367101417
O=C(CS[C@H]1N=NC(=O)[C@@H]2C[C@@H](c3cccs3)NN12)Nc1ccc(Cl)cc1F,C64703366_decoy,CP3A4,Decoy,0,-9.15308,25.31,-3.39,6.256549194713767
Cc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccccc4F)=NC(=O)[C@H]32)c(C)c1,C64742791_decoy,CP3A4,Decoy,0,-9.67282,6.44,-4.08,-1.3178735201501348
CCOc1cc([C@H]2CC(=O)NC3=NC(SCc4ccccc4C)=NC(=O)[C@H]32)ccc1O,C64773136_decoy,CP3A4,Decoy,0,-9.4657,-10.55,-5.01,-8.512244188535734
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCC2)S3)c(C)c1,C65021429_decoy,CP3A4,Decoy,0,-9.066,-10.2,-3.23,-8.439870343588774
N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccccc1)S[C@@H]2c1ccccc1,C01789405_decoy,CP3A4,Decoy,0,-9.09485,-9.68,-3.08,-8.012091057331434
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1,C02188807_decoy,CP3A4,Decoy,0,-11.5348,-2.57,-4.19,-5.863923483364079
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)cc1C,C01058585_decoy,CP3A4,Decoy,0,-10.3216,12.55,-2.66,0.94764066529641
O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C08637147_decoy,CP3A4,Decoy,0,-9.80788,-9.96,-2.62,-8.694172594743577
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(=O)c3cc(Cl)ccc3o1)Nc1ccccc1N2,C00720715_decoy,CP3A4,Decoy,0,-10.8352,-10.71,-3.03,-8.501165193962773
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1,C08898501_decoy,CP3A4,Decoy,0,-11.622,-8.51,-4.06,-9.452625979911303
Cc1cccc(OCC(=O)N/N=C\c2cc(Br)cc(I)c2O)c1C,C09196091_decoy,CP3A4,Decoy,0,-8.90078,-8.61,-2.46,-7.600168957043341
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1,C04793315_decoy,CP3A4,Decoy,0,-11.5326,-12.44,-3.77,-9.59750418986666
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3C)C3=C2C(=O)CC(C)(C)C3)s1,C09981505_decoy,CP3A4,Decoy,0,-10.5501,-9.62,-3.51,-7.952098148243238
Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)sc1C,C12297137_decoy,CP3A4,Decoy,0,-11.177,-9.99,-2.04,-8.646737604812582
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)s1,C03666907_decoy,CP3A4,Decoy,0,-11.011,-9.82,-1.73,-8.235187005864669
O=C(CNC(=O)c1ccccc1Br)NC[C@H]1CC2c3ccccc3C1c1ccccc12,C12925862_decoy,CP3A4,Decoy,0,-9.94688,-9.87,-1.98,-8.684248963460652
O=C(NCc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1,C13512893_decoy,CP3A4,Decoy,0,-9.75051,-9.84,-3.84,-9.538799966750966
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(C2CC2)nc2ccccc12,C01835319_decoy,CP3A4,Decoy,0,-11.6548,-8.9,-3.29,-8.588448470682339
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(N(C)C)cc1)N2,C13644252_decoy,CP3A4,Decoy,0,-10.6217,-10.4,-2.85,-9.546190851382686
CN(C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc(Br)ccc1O)N2)c1ccccc1,C14461328_decoy,CP3A4,Decoy,0,-9.46508,-11.02,-4.09,-8.771465903013997
CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(C)cc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1,C14480638_decoy,CP3A4,Decoy,0,-10.6933,-11.86,-3.68,-9.388154481582218
O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1c(Cl)cccc1Cl)N2,C14547010_decoy,CP3A4,Decoy,0,-11.4297,-9.47,-3.95,-9.773419229682842
O=C(NC[C@@H]1CCCO1)c1cccc2c1N[C@@H](c1c3ccccc3cc3ccccc13)[C@@H]1CC=C[C@H]21,C14549284_decoy,CP3A4,Decoy,0,-9.63857,-11.24,-2.23,-9.806017403123132
CSc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(C)cc(C)c4)cc3[C@@H]3C=CC[C@H]32)cc1,C14551929_decoy,CP3A4,Decoy,0,-9.74854,-9.73,-3.35,-8.734136123219603
CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)SCCO1,C15678149_decoy,CP3A4,Decoy,0,-11.0836,-8.89,-3.9,-8.561949959735854
O=C(Nc1ccc(Br)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1,C15774371_decoy,CP3A4,Decoy,0,-8.62735,-8.91,-2.63,-7.943311621565554
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2,C18197737_decoy,CP3A4,Decoy,0,-10.4673,19.29,-5.56,3.329339180274393
Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2,C18197739_decoy,CP3A4,Decoy,0,-9.83907,-11.4,-2.72,-8.422140258848117
CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc21,C20179956_decoy,CP3A4,Decoy,0,-11.3182,-11.65,-2.44,-9.20713184698404
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2,C20680767_decoy,CP3A4,Decoy,0,-9.64744,-10.61,-2.35,-8.947454415888446
O=S(=O)(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc(Cl)cc(Cl)c1O)N2)N1CCc2ccccc21,C20701327_decoy,CP3A4,Decoy,0,-11.3415,-11.77,-2.36,-8.394509913634083
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1OC(C)C,C20884869_decoy,CP3A4,Decoy,0,-10.6028,50.95,-2.53,14.659043442946494
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1Br,C21232906_decoy,CP3A4,Decoy,0,-10.1673,-10.06,-4.05,-8.004050397050504
COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1Br,C21241386_decoy,CP3A4,Decoy,0,-9.42719,-10.47,-2.5,-7.900890245296022
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1Br,C21260258_decoy,CP3A4,Decoy,0,-9.67406,-7.55,-3.48,-7.423573232281841
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)c2C#N)C1,C22741555_decoy,CP3A4,Decoy,0,-11.0681,-8.49,-3.55,-7.624756481131802
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cc(Br)ccc2OCc2cccc(F)c2)[C@H]2CCCC=C12,C02752129_decoy,CP3A4,Decoy,0,-9.9555,-8.17,-2.9,-7.814028241521688
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1,C30751248_decoy,CP3A4,Decoy,0,-9.16608,-10.35,-2.27,-9.799357435656107
CC(C)NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C(C)(C)C)C2,C33612864_decoy,CP3A4,Decoy,0,-9.88537,-8.28,-1.43,-8.1644130345932
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N3)cc1,C33810212_decoy,CP3A4,Decoy,0,-10.8032,-11.14,-4.0,-10.739564486657674
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N3)cc1,C33810642_decoy,CP3A4,Decoy,0,-11.8361,-10.87,-1.93,-10.018642158370684
COc1cc(/C=N\NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1O,C36040318_decoy,CP3A4,Decoy,0,-8.54272,-9.51,-2.25,-7.745190941181556
CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NN/C=C2\C=C(Br)C=C(Br)C2=O)cc1,C08448719_decoy,CP3A4,Decoy,0,-10.4089,-9.04,-1.45,-9.447731966004572
CC(C)(C)NC(=O)[C@@H](c1cc2ccccc2c2ccccc12)N(C(=O)c1ccc(O)cc1)C(C)(C)C,C36586357_decoy,CP3A4,Decoy,0,-8.99067,-10.67,-3.56,-10.014583388419862
O=[P@@]1(Cc2ccccc2)NN2CCc3cc(-c4ccccc4O)c(Cc4ccccc4)cc3[C@@H]2CO1,C39463995_decoy,CP3A4,Decoy,0,-10.0363,-12.12,-1.72,-8.976801334660607
Cc1ccc(CN2C(=O)c3[nH]nc(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccc(Br)cc2)cc1,C39912349_decoy,CP3A4,Decoy,0,-10.2947,-11.3,-4.46,-8.771772154919702
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@@]4(C)[C@@H]3CC[C@]21C,C43743565_decoy,CP3A4,Decoy,0,-10.9643,-10.04,-2.41,-9.985310053774668
O=C1N/C(=N\N=C\c2cc(Br)ccc2O)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl,C09272351_decoy,CP3A4,Decoy,0,-9.95129,-9.37,-3.1,-8.47534285029905
O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2,C58846971_decoy,CP3A4,Decoy,0,-10.6839,-10.43,-2.54,-8.562747673360692
O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2,C58847097_decoy,CP3A4,Decoy,0,-10.9366,-11.08,-2.81,-8.66086552280956
COc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1,C58847920_decoy,CP3A4,Decoy,0,-11.7581,-11.53,-2.14,-9.089447327032175
O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cc(I)ccc1Cl,C20138564_decoy,CP3A4,Decoy,0,-10.3258,-8.6,-3.98,-9.408150338525653
CCCCN1C(=O)/C(=C2/C[C@H](c3cccc4ccccc34)Sc3ccccc3N2)C(=O)NC1=S,C49735126_decoy,CP3A4,Decoy,0,-10.7447,-6.56,-4.25,-7.380731262096507
CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(Cl)cc3)N2)c1O,C53363002_decoy,CP3A4,Decoy,0,-10.0913,-10.12,-1.78,-9.490654332002023
COc1cc(C)ccc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12,C01810653_decoy,CP3A4,Decoy,0,-8.79331,-8.77,-3.1,-6.819027662544363
O=S(=O)(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc2ccccc2c1,C02812781_decoy,CP3A4,Decoy,0,-9.88022,-9.84,-4.64,-9.07176313582912
Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21,C08786610_decoy,CP3A4,Decoy,0,-10.0932,-9.78,-3.14,-8.287667141341398
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(Sc3ccccc3)nc12,C02206805_decoy,CP3A4,Decoy,0,-9.95772,-10.55,-4.44,-11.723230742755396
O=C1/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1,C02207498_decoy,CP3A4,Decoy,0,-10.5615,-10.77,-3.2,-9.287685474567004
COC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12,C02413059_decoy,CP3A4,Decoy,0,-9.68021,-11.26,-3.37,-10.333083140175583
CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc(Cl)c1,C09281702_decoy,CP3A4,Decoy,0,-9.86593,-9.09,-1.43,-8.249242428532973
O=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1,C09295664_decoy,CP3A4,Decoy,0,-8.26373,-6.63,-2.52,-5.87082605071128
CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)N(C)C2=S)cc1,C09295942_decoy,CP3A4,Decoy,0,-8.01541,58.71,-3.7,20.42879482457091
CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N(c2ccccc2)C1=S,C09322206_decoy,CP3A4,Decoy,0,-9.41844,-9.76,-3.08,-7.979641561226942
COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)c1sc2cc(C)ccc2c1Cl,C02286538_decoy,CP3A4,Decoy,0,-10.025,-8.85,-1.96,-8.003137413818152
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCc2ccccc2C1,C01100035_decoy,CP3A4,Decoy,0,-11.2062,-11.33,-2.09,-10.140029855345134
Cc1sc2nc(SCC(=O)c3ccccc3Br)n(Cc3ccco3)c(=O)c2c1C,C02415331_decoy,CP3A4,Decoy,0,-9.90318,-8.51,-2.96,-8.291057449208331
Cc1nc(CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)n2-c2ccccc2C)cs1,C03026635_decoy,CP3A4,Decoy,0,-10.9622,-8.72,-3.77,-8.535388996461418
CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCc4cccnc4)nc32)cc1,C09474185_decoy,CP3A4,Decoy,0,-10.6279,-9.66,-3.32,-9.186549345080277
CCOC(=O)/C(C#N)=C1\S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ccc(Br)cc1,C09909988_decoy,CP3A4,Decoy,0,-8.69745,-8.55,-3.38,-7.551381958502068
COc1cccc2sc(N(Cc3ccco3)C(=O)c3ccccc3I)nc12,C10527315_decoy,CP3A4,Decoy,0,-8.81168,-8.69,-4.29,-7.537254741519958
Cc1ccsc1C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1,C12133664_decoy,CP3A4,Decoy,0,-9.84938,-10.62,-2.92,-8.975667586304498
Cc1ccc(/N=C2\SCCCN2C(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1Cl,C12541854_decoy,CP3A4,Decoy,0,-11.2858,-10.5,-4.18,-9.544490767427446
O=C(c1ccc2ccccc2n1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1,C12775964_decoy,CP3A4,Decoy,0,-10.266,-9.16,-0.8,-8.705087519585495
C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Br)ccc21,C12631344_decoy,CP3A4,Decoy,0,-10.839,-8.55,-2.1,-8.811253910853656
Cc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)n1-c1ccccc1,C09224349_decoy,CP3A4,Decoy,0,-9.91089,-10.53,-3.85,-8.846610146997127
Cc1ccc2nc(Sc3ccccc3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1,C13658535_decoy,CP3A4,Decoy,0,-10.7417,-10.86,-2.7,-9.111835321357171
Cc1nnc2n1-c1sc(CCc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2,C13821444_decoy,CP3A4,Decoy,0,-9.88901,-11.07,-3.09,-10.262212701619632
O=C(c1cccc(F)c1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1,C14996729_decoy,CP3A4,Decoy,0,-7.95766,-10.06,-3.43,-7.597410907781791
O=C(/C=C/c1cccs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1,C14999409_decoy,CP3A4,Decoy,0,-9.79967,-10.9,-2.31,-8.871721592609621
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,C15944826_decoy,CP3A4,Decoy,0,-10.2692,-10.2,-2.7,-2.8100465036164133
CCOC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1,C16758925_decoy,CP3A4,Decoy,0,-7.67225,-8.78,-1.47,-6.930614784377119
Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)sc2c1,C20589623_decoy,CP3A4,Decoy,0,-10.6519,-8.94,-4.9,-8.142266444905658
Cc1ccccc1-n1c(SCc2cccnc2)nc2c(sc(=S)n2-c2ccccc2C)c1=O,C20644974_decoy,CP3A4,Decoy,0,-10.4208,-10.53,-2.18,-8.924670214938319
O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Br)c1ccccc1,C22497122_decoy,CP3A4,Decoy,0,-9.06514,-8.73,-3.91,-7.550415391394378
Cc1sc2nc(SCc3nccn3C(F)F)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1,C23029207_decoy,CP3A4,Decoy,0,-8.27988,-10.33,-3.54,-8.022810618642705
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(Sc3ccccc3)nc12,C33446173_decoy,CP3A4,Decoy,0,-10.0003,-10.86,-2.91,-8.434593686203545
CN(C)c1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1,C33491614_decoy,CP3A4,Decoy,0,-10.2298,-8.36,-3.68,-8.219516737690208
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC(=S)N1Cc1ccccc1,C33590383_decoy,CP3A4,Decoy,0,-8.13266,-11.35,-5.11,-8.376537819990489
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC(=S)N1CCc1ccccc1,C33590385_decoy,CP3A4,Decoy,0,-8.19686,-12.19,-2.56,-9.224765749944586
CN(C)c1oc(-c2ccccc2Br)nc1S(=O)(=O)c1ccc(Br)cc1,C38588259_decoy,CP3A4,Decoy,0,-8.5404,-8.47,-2.63,-7.116409600968151
O=C1N=C(CSc2nccc(C(F)(F)F)n2)N=C2SCC(c3ccc(Br)cc3)=C12,C38748456_decoy,CP3A4,Decoy,0,-11.6235,-8.73,-1.86,-8.35601402532115
CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1,C02068331_decoy,CP3A4,Decoy,0,-10.023,-10.2,-3.41,-8.315011255867642
CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(Br)cc2)c1,C39876804_decoy,CP3A4,Decoy,0,-9.07456,-9.18,-1.97,-8.480954922648193
Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c(C)c1,C40252663_decoy,CP3A4,Decoy,0,-10.2993,-9.91,-1.74,-8.751080621308148
Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c1,C40252665_decoy,CP3A4,Decoy,0,-9.28856,-10.67,-2.2,-9.415170764922314
Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c(C)c1,C40256729_decoy,CP3A4,Decoy,0,-9.80727,-9.92,-2.66,-8.286862167611506
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@@]2(C)[C@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1,C43757565_decoy,CP3A4,Decoy,0,-10.1294,-9.28,-2.08,-8.219501607753065
COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1Br,C45894485_decoy,CP3A4,Decoy,0,-10.5626,-9.13,-3.99,-7.815506800149309
O=C1C(Cl)=CC(=N/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)C=C1Cl,C15357159_decoy,CP3A4,Decoy,0,-10.1033,-10.13,-2.26,-7.978342080764701
C[C@@H](Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1,C13941089_decoy,CP3A4,Decoy,0,-8.88412,-10.8,-2.27,-10.67047874417976
Cc1ccsc1/C=C1\Oc2cc(OC(=O)[C@H](C)Oc3c(F)c(F)c(F)c(F)c3F)ccc2C1=O,C41350033_decoy,CP3A4,Decoy,0,-10.2023,17.06,-1.54,2.663483477433648
Cn1cc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c2ccccc21,C41437409_decoy,CP3A4,Decoy,0,-9.03952,-9.51,-2.02,-7.139616917805567
O=C1N=C(CN(Cc2cccs2)C(=O)C23CC4CC(CC(C4)C2)C3)N=C2S[C@@H]3CCCCC3=C12,C38952786_decoy,CP3A4,Decoy,0,-10.886,-10.85,-2.16,-9.789037096342197
CCN(CC)P(=S)(c1ccc(N2CCOCC2)cc1)N(CC)CC,C03206855_decoy,CP3A4,Decoy,0,-6.3422,-6.33,-2.12,-6.1941628728158165
O=C(CCC(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(F)cc1,C04680040_decoy,CP3A4,Decoy,0,-7.5027,-11.79,-3.11,-7.646813827046661
CCOc1cc(C=O)cc(Br)c1OCCOc1cccc(C)c1,C02877467_decoy,CP3A4,Decoy,0,-7.20419,-6.62,-3.13,-6.232333381979805
CCOC(=O)CC(=O)CSc1nc2c(C)c(C)ccc2cc1CC,C04849409_decoy,CP3A4,Decoy,0,-8.00745,-7.41,-2.62,-8.162268202954971
CC(=O)O[C@H](c1ccccc1)[C@@H](C)C(OC(C)=O)(C(F)(F)F)C(F)(F)F,C01627544_decoy,CP3A4,Decoy,0,-5.4707,-7.38,-2.39,-6.306881742158646
CCCOP(=S)(OCCC)SCC(=O)N1CCCC[C@@H]1C,C02014851_decoy,CP3A4,Decoy,0,-6.77105,-6.64,-1.58,-5.739455484211804
CC[C@@H](C)c1ccccc1OC(=O)/C=C/c1ccc(OC)c(OC)c1,C00505073_decoy,CP3A4,Decoy,0,-7.45322,-8.16,-3.58,-6.587700773075491
CCCN(CCC)S(=O)(=O)c1cc(Cl)c(C)cc1OCC,C02884967_decoy,CP3A4,Decoy,0,-7.60782,-6.15,-3.66,-6.7451878294022585
CCOc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)cc1OC,C06943886_decoy,CP3A4,Decoy,0,-10.0802,-8.09,-1.2,-6.88270244016673
CCc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccccc2OC)cc1,C07507698_decoy,CP3A4,Decoy,0,-7.83886,-7.94,-2.29,-7.20648223940818
CCOC(=O)Cc1csc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1,C07777951_decoy,CP3A4,Decoy,0,-9.51756,-8.8,-3.15,-7.700916832633013
CCCCS(=O)(=O)/C=C/[C@H]1[C@@H](S(=O)(=O)CCCC)[C@@H]2C=C[C@H]1C2,C15163045_decoy,CP3A4,Decoy,0,-8.29949,-7.16,-1.95,-7.075864360362769
C=CCn1c(COc2ccccc2)nnc1SCc1ccccc1C,C17072957_decoy,CP3A4,Decoy,0,-7.48628,-8.24,-2.67,-6.254223697685077
O=C(CCC(=O)c1ccccc1)OCC(=O)c1ccc2ccccc2c1,C20973237_decoy,CP3A4,Decoy,0,-7.54109,-10.5,-2.29,-7.857121970120511
CC(=O)c1c(C)cc(C)c(COC(=O)CCC(=O)c2ccc(F)cc2)c1C,C24964575_decoy,CP3A4,Decoy,0,-7.3652,-8.33,-2.76,-7.015604798413653
O=C(CCCCCCCCC(=O)[C@@H]1CCCCC1=O)[C@H]1CCCCC1=O,C25627909_decoy,CP3A4,Decoy,0,-8.80868,-8.28,-1.95,-9.736262614420774
CCOC(=O)C(=Cc1ccc(CBr)cc1)C(=O)OCC,C34511952_decoy,CP3A4,Decoy,0,-7.22518,-6.54,-3.07,-6.724259754724235
CCCCCc1ccc(C(=O)N(CCC(=O)OCC)[C@@H](C)CC)cc1,C34935017_decoy,CP3A4,Decoy,0,-7.5753,-7.35,-4.43,-6.884014253239159
CCCCC[C@H]1SC[C@H](C(=O)OC(C)C)N1C(=O)c1ccco1,C35119648_decoy,CP3A4,Decoy,0,-7.26535,-7.9,-2.63,-6.5557951115784805
Cc1cccc(OCc2nc(CN(CC(C)C)C(=O)C3CC3)cs2)c1C,C36107171_decoy,CP3A4,Decoy,0,-8.94197,-7.33,-2.35,-7.347157947761614
C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(F)cc1,C02232548_decoy,CP3A4,Decoy,0,-8.87168,-9.2,-4.14,-7.950360566536581
CCC(CC)N(CCOC)C(=O)c1ccc(OC)c(Br)c1,C38068480_decoy,CP3A4,Decoy,0,-7.08928,-6.3,-4.38,-6.09529023100744
C=CCOc1ccc(C(=O)N(Cc2ccc(F)cc2)C[C@H]2CCCO2)cc1,C38646648_decoy,CP3A4,Decoy,0,-8.38968,-7.51,-4.39,-7.194623646408031
CCCOC(=O)CCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S,C40938958_decoy,CP3A4,Decoy,0,-8.46903,-8.51,-2.09,-8.500268792267892
CCCCn1c(CN2C[C@@H](C)O[C@@H](C)C2)nc2ccc(SCCC)cc21,C43257796_decoy,CP3A4,Decoy,0,-9.39099,-7.38,-1.9,-7.086880622700187
CCOc1ccc(S(=O)(=O)N(Cc2ccsc2)CC(F)(F)F)cc1,C44447691_decoy,CP3A4,Decoy,0,-9.06754,-6.15,-2.33,-6.6613064747580975
Cc1cc(C)cc(OCCSCc2cccc(S(=O)(=O)N(C)C)c2)c1,C46587226_decoy,CP3A4,Decoy,0,-8.47128,-8.5,-1.47,-7.277894328469003
N#C[C@H](C(=O)CCCOCCc1ccccc1)c1nc2ccccc2s1,C48824409_decoy,CP3A4,Decoy,0,-7.74393,-8.64,-4.28,-7.319428072517323
CCN(CC)C(=O)CSc1nnc(SCC2CCCCC2)s1,C49773246_decoy,CP3A4,Decoy,0,-8.6279,-6.62,-6.66,-6.6240884957723365
CCOc1ccc(/C=C(\C#N)C(=O)OCc2ccc(OC)cc2)cc1,C53850479_decoy,CP3A4,Decoy,0,-8.23366,-8.09,-3.2,-7.120266103560177
C#CCCCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1,C52745537_decoy,CP3A4,Decoy,0,-8.31629,-7.74,-3.42,-7.015136462549942
C=CCn1c(SCCCOC)nc2scc(-c3cccs3)c2c1=O,C59121651_decoy,CP3A4,Decoy,0,-9.25843,-6.71,-3.92,-7.224232033221315
COc1cc(CCC(=O)N(C)c2ccc(C)cc2)ccc1OCC(F)(F)F,C60352056_decoy,CP3A4,Decoy,0,-6.61799,-8.04,-3.75,-6.484703004696977
CCN(CC)C(=S)SC[C@H]1CCCN(C(=O)OC(C)(C)C)C1,C60379259_decoy,CP3A4,Decoy,0,-9.2429,-5.87,-4.22,-6.529125473759284
C=CCn1c(SCCCc2ccccc2)nnc1-c1ccoc1C,C60384039_decoy,CP3A4,Decoy,0,-8.02299,-7.59,-4.46,-7.144979966203196
CCCCSc1nnc(SCC(=O)N(CC)CCCC)s1,C61363409_decoy,CP3A4,Decoy,0,-8.61019,-6.28,-4.66,-6.861659549855655
CCCC(CCC)S(=O)(=O)CC(=O)N(C)[C@@H](C)c1ccccc1,C63928231_decoy,CP3A4,Decoy,0,-7.39806,-8.23,-4.36,-6.653294721375732
CCCC(CCC)Sc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O,C63992472_decoy,CP3A4,Decoy,0,-8.62243,-6.9,-5.26,-6.813528033681858
COc1cccc(/C=C/C(=O)N(C)C(C2CC2)C2CC2)c1OC(F)F,C64974884_decoy,CP3A4,Decoy,0,-7.37763,-6.84,-2.74,-6.921421976555728
COc1ccc(CS(=O)(=O)Cc2csc(CCC(C)C)n2)cc1F,C65039819_decoy,CP3A4,Decoy,0,-8.59577,-7.3,-2.89,-5.738373333880015
FC(F)Oc1cccc(CO/N=C/c2ccccc2OC(F)F)c1,C65233500_decoy,CP3A4,Decoy,0,-5.75652,-7.24,-2.79,-5.67139558750597
Cc1noc(C)c1CSCC(=O)N(Cc1ccccc1)Cc1ccccc1,C66276114_decoy,CP3A4,Decoy,0,-7.37392,-9.3,-3.32,-7.908607410973414
C=CCN(CC(F)(F)F)C(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1,C66292276_decoy,CP3A4,Decoy,0,-7.42981,-6.54,-4.62,-5.960430650247599
C=CCN(CC(F)(F)F)C(=O)CCCc1ncc(-c2ccccc2)o1,C66305434_decoy,CP3A4,Decoy,0,-6.42649,-7.59,-3.09,-5.895161828206414
CCCN(CCCOc1cccc(C(F)(F)F)c1)[C@@H]1CCS(=O)(=O)C1,C66376311_decoy,CP3A4,Decoy,0,-7.45686,-7.61,-4.35,-6.954462223640978
CN(CCCC(=O)OC(C)(C)C)C(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1,C66776764_decoy,CP3A4,Decoy,0,-6.74982,-7.37,-2.04,-6.543577909534908
CN(CCCC(=O)OC(C)(C)C)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1,C66777301_decoy,CP3A4,Decoy,0,-6.92683,-7.14,-3.99,-6.538053623498738
CCCCS[C@H](C)C(=O)N(C)[C@H](c1ccc(F)cc1)c1ncccn1,C66799233_decoy,CP3A4,Decoy,0,-7.25004,-7.81,-4.69,-6.218842378051702
CCOc1cc(CN(C)C(=O)[C@H]2C[C@H]2c2cccc(F)c2)ccc1OC(F)F,C67039221_decoy,CP3A4,Decoy,0,-7.67188,-7.93,-1.8,-7.295500265057741
C[C@H](Oc1cccc(C#N)c1)C(=O)N(C)CCCOc1ccccc1,C67480423_decoy,CP3A4,Decoy,0,-5.44549,-8.99,-3.13,-6.735331452348573
Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1,C08927295_decoy,CP3A4,Decoy,0,-10.1138,-10.59,-3.9,-9.99883805870643
O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1,C08927327_decoy,CP3A4,Decoy,0,-10.3406,-8.1,-2.39,-7.953976117393353
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(Cl)c21,C08957090_decoy,CP3A4,Decoy,0,-12.7131,-8.99,-5.22,-10.11398336296058
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21,C09506290_decoy,CP3A4,Decoy,0,-10.9375,-9.17,-4.42,-10.255148311562785
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1,C10527038_decoy,CP3A4,Decoy,0,-9.09763,-9.35,-3.63,-8.338474960518734
O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1,C13134504_decoy,CP3A4,Decoy,0,-8.7221,-11.14,-1.3,-9.647196028971036
O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1,C01124222_decoy,CP3A4,Decoy,0,-9.4794,-12.34,-2.88,-9.562769105278166
Cc1c(N(C)S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C,C16249127_decoy,CP3A4,Decoy,0,-9.45124,-12.53,-1.53,-11.112883808237688
Cc1nc(C(=O)N(CCC2=CCCCC2)Cc2cc3cc4c(cc3nc2N2CCOCC2)OCO4)cs1,C14961477_decoy,CP3A4,Decoy,0,-10.2161,-10.35,-2.5,-9.283320229936589
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3n2C)c1,C26842232_decoy,CP3A4,Decoy,0,-10.0334,-11.19,-3.53,-10.001759976423278
CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1,C32508559_decoy,CP3A4,Decoy,0,-10.5237,-9.02,-4.5,-8.573870615734597
CCOC(=O)C1CCN(C(=NS(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)CC1,C18087321_decoy,CP3A4,Decoy,0,-10.0319,-8.39,-2.51,-8.472253925513858
Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)cc1,C32944072_decoy,CP3A4,Decoy,0,-9.50366,-11.64,-1.17,-9.344507464170126
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2nc([O-])c3c(C)c(C)sc3n2)c1,C34863277_decoy,CP3A4,Decoy,0,-9.91034,-10.66,-3.16,-11.403202398275148
CCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccccc3Br)[C@@H](C)C2)c1C(=O)OCC,C34869085_decoy,CP3A4,Decoy,0,-9.869,-9.3,-2.9,-11.47456489965144
CCCc1nc(C)nc(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)[C@@H](C)C2)c1C(=O)OCC,C35176053_decoy,CP3A4,Decoy,0,-10.4256,-8.68,-3.28,-8.94273385344057
COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(OC)c1OC,C35512416_decoy,CP3A4,Decoy,0,-9.86002,2.32,-3.0,-3.2857155566389555
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1,C35513500_decoy,CP3A4,Decoy,0,-10.3186,-9.05,-3.7,-9.408914331932474
CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC,C35513696_decoy,CP3A4,Decoy,0,-10.5279,-8.73,-4.92,-8.978834405865213
Cc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1,C35565445_decoy,CP3A4,Decoy,0,-10.0711,6.94,-3.33,-1.2444504596513473
COCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1,C35990425_decoy,CP3A4,Decoy,0,-10.5696,-10.72,-3.89,-9.259423555549157
Cc1sc2ncn(CC(=O)N(C)c3ccc(C(C)C)cc3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,C03650646_decoy,CP3A4,Decoy,0,-10.2161,-9.82,-4.48,-8.951669150729362
CCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC,C38648933_decoy,CP3A4,Decoy,0,-9.75078,-7.97,-3.4,-7.908223549340312
C=CCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC,C38648943_decoy,CP3A4,Decoy,0,-10.534,-10.06,-3.37,-9.21003872455666
CCOc1ccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OCC,C38728847_decoy,CP3A4,Decoy,0,-10.171,-8.66,-2.39,-8.724290025228251
CSC1=Nc2c(Cl)ncnc2N(C)c2c(cc(S(=O)(=O)C(C)C)cc2S(=O)(=O)C(C)C)C1,C39480611_decoy,CP3A4,Decoy,0,-10.6297,-9.31,,99.0
CC(C)S(=O)(=O)[C@H]1CC[C@]2(C1)[C@H](S(=O)(=O)C(C)C)CCCN2S(=O)(=O)Oc1ccccc1,C39520577_decoy,CP3A4,Decoy,0,-10.3917,-10.1,-2.64,-9.163050387587989
CC(C)S(=O)(=O)[C@H]1CCC[C@@]2(CCC[C@H](S(=O)(=O)C(C)C)N2S(=O)(=O)Oc2ccccc2)C1,C39527666_decoy,CP3A4,Decoy,0,-9.26515,-9.71,-3.22,-9.103046467575496
CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O,C39770212_decoy,CP3A4,Decoy,0,-10.5031,-8.33,-3.06,-8.412166101140782
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1OCC,C39840619_decoy,CP3A4,Decoy,0,-10.1105,-9.13,-4.33,-8.857692789009382
CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(OCC(C)C)c(OC)c2)s1,C39840629_decoy,CP3A4,Decoy,0,-9.71501,-9.08,-2.03,-11.647922934193824
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1,C39909487_decoy,CP3A4,Decoy,0,-10.2348,-9.54,-4.49,-9.147295975011774
CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2CC)C1,C39989833_decoy,CP3A4,Decoy,0,-11.1764,-9.38,-3.27,-8.937676527371613
CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O,C39990181_decoy,CP3A4,Decoy,0,-10.5758,-8.62,-3.43,-8.871707708090021
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1OC,C40014535_decoy,CP3A4,Decoy,0,-10.9579,-9.57,-2.64,-10.589303873386244
COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(C(C)C)s2)ccc1OCC(C)C,C40014569_decoy,CP3A4,Decoy,0,-11.3156,-11.35,-3.48,-14.788480595016804
O=C1[C@H](Cl)[C@@H](c2ccccc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O,C40866748_decoy,CP3A4,Decoy,0,-9.62583,-11.65,-2.11,-10.235182505223356
COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12,C38838696_decoy,CP3A4,Decoy,0,-8.98176,-10.03,-3.13,-8.693869314065191
COc1cc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1cccs1,C01873190_decoy,CP3A4,Decoy,0,-9.2473,-9.89,-3.15,-7.434105095901701
CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)C1,C57311754_decoy,CP3A4,Decoy,0,-10.5132,-10.48,-3.96,-9.116884333878426
CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)sc(C)c1C,C59138794_decoy,CP3A4,Decoy,0,-9.92855,-10.52,-3.74,-9.969894961060684
Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N(c3ccccc3)C2=O)cc1,C59138984_decoy,CP3A4,Decoy,0,-9.73354,-11.04,-3.61,-9.62359443145148
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1,C08398992_decoy,CP3A4,Decoy,0,-9.47232,1.62,-3.76,-2.983127253856672
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)CC1,C14086384_decoy,CP3A4,Decoy,0,-10.0433,-9.28,-2.15,-8.378146594885198
CCOC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]32)cc1,C13590146_decoy,CP3A4,Decoy,0,-8.5196,-5.42,-3.84,-5.694747646261601
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC1=NC(=O)C2=C3CC[C@@H](C)C[C@@H]3SC2=N1,C39948578_decoy,CP3A4,Decoy,0,-10.8531,-9.93,-3.93,-8.498895322799925
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccs2)sc(C)c1C,C20477672_decoy,CP3A4,Decoy,0,-11.3748,7.5,-1.13,-1.7557388835682093
Cc1noc(C)c1S(=O)(=O)N1CCc2c(c(CN(C(=O)c3ccc(F)cc3)c3ccccc3)nn2C)C1,C64566796_decoy,CP3A4,Decoy,0,-8.7992,-10.64,-3.99,-9.759202053438178
CC1=C(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4F)c4ccccc4)nn3C)C2)[C@@H](C)N=N1,C64566827_decoy,CP3A4,Decoy,0,-9.11874,-10.8,-3.07,-9.43335462652421
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)CC1,C64789792_decoy,CP3A4,Decoy,0,-8.54512,-10.24,-2.74,-8.377480451854359
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCc2ccc(C#N)cc2)cc1,C08618003_decoy,CP3A4,Decoy,0,-10.5025,-9.15,-3.68,-9.412924375996464
O=C(CSc1nnc(SCc2ccccc2)s1)NN=Cc1ccc(OCc2ccccc2)cc1,C09724254_decoy,CP3A4,Decoy,0,-10.1886,-9.41,-2.39,-9.29253855284148
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1,C12347119_decoy,CP3A4,Decoy,0,-10.4708,-8.73,-4.11,-7.771163147618562
C[C@H](CCc1ccccc1)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,C03275842_decoy,CP3A4,Decoy,0,-10.4985,-9.49,-3.18,-9.276317683365864
COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)ccc1OCCC(C)C,C02632156_decoy,CP3A4,Decoy,0,-11.5186,-9.19,-1.68,-8.118076664149921
CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2OCC(C)C)cc1,C14666588_decoy,CP3A4,Decoy,0,-9.95102,-7.74,-4.67,-8.825485530681567
COc1cc(OC)cc(-c2nnc(SC[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)o2)c1,C15246328_decoy,CP3A4,Decoy,0,-10.5991,-9.56,-3.32,-9.84193633804658
CCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CCC3CCCC3)[C@H](C)C2)n1,C16604881_decoy,CP3A4,Decoy,0,-11.1618,-8.46,-1.75,-11.421671629216997
Cc1cc(C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C,C09068002_decoy,CP3A4,Decoy,0,-11.3462,-9.09,-4.05,-9.4793783545695
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2CCC[NH+](C)C)c1,C20329315_decoy,CP3A4,Decoy,0,-10.4866,-9.33,-3.63,-9.882130446969777
CCn1c(CCC(=O)NCCCSc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21,C24729575_decoy,CP3A4,Decoy,0,-11.2743,-8.82,-2.69,-8.377137248774511
CCCCCc1ccc(C(=O)N(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)[C@@H](C)CC)cc1,C33423414_decoy,CP3A4,Decoy,0,-10.9717,-8.86,-3.98,-9.69941431514281
CCCCCCc1ccc(C(=O)N(CCC)CCC(=O)Nc2nnc(-c3cccc(C)c3)s2)cc1,C35153948_decoy,CP3A4,Decoy,0,-10.9934,-8.8,-4.89,-8.840769770862945
COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccc(SC)cc1,C35376810_decoy,CP3A4,Decoy,0,-10.6691,-8.44,-2.43,-9.23819493691185
CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)[C@H](CC)c2ccccc2)c1,C35619139_decoy,CP3A4,Decoy,0,-10.0361,-8.89,-4.2,-9.180687142116534
CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1ccccc1,C16463016_decoy,CP3A4,Decoy,0,-9.24224,-11.66,-4.36,-9.955599409564757
COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H](O)c1ccccc1,C35777657_decoy,CP3A4,Decoy,0,-9.53546,-9.28,-3.29,-9.52921555899372
COc1ccc(Br)cc1C(=O)CCC(=O)OCC(=O)Nc1ccccc1SCC#N,C36213090_decoy,CP3A4,Decoy,0,-11.2965,-7.71,-2.98,-8.343531936588997
CCCC[C@H](CC)C(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1,C36482401_decoy,CP3A4,Decoy,0,-9.55415,-8.71,-3.4,-10.732818956282925
C/C=C\[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C(=O)[C@H](CC)CCCC)c1cccc(Cl)c1,C36482428_decoy,CP3A4,Decoy,0,-9.61929,-8.65,-2.03,-9.37090532070332
CCC(CC)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)CCc1ccc(OC)cc1,C36501184_decoy,CP3A4,Decoy,0,-8.12408,-8.49,-2.11,-8.90091279350272
COCC(=O)N(Cc1ccco1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(OC)ccc2ccccc12,C36505488_decoy,CP3A4,Decoy,0,-8.93039,-9.39,-4.5,-9.53387588356825
CCCCCCN(C(=O)CCS)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)C1CCCCC1,C36515323_decoy,CP3A4,Decoy,0,-11.2015,-9.34,-3.92,-10.106749140872065
CCCCC/C=C\C(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1,C36542211_decoy,CP3A4,Decoy,0,-8.71475,-8.89,-4.43,-8.591022911186311
CCCCNC(=O)[C@@H](c1ccco1)N(Cc1ccc(C)o1)C(=O)/C(=C\c1ccccc1)c1ccccc1,C36555424_decoy,CP3A4,Decoy,0,-9.27741,-9.91,-4.52,-9.844071943923735
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)C)c1c(OC)ccc2ccccc12,C36557474_decoy,CP3A4,Decoy,0,-8.4699,-9.68,-4.44,-8.8781537573809
CCCCNC(=O)[C@H](c1c(OC)ccc2ccccc12)N(Cc1ccc(C)o1)C(=O)[C@@H](CC)c1ccccc1,C36558495_decoy,CP3A4,Decoy,0,-8.99249,-8.84,-4.39,-9.264915809029944
CCCCNC(=O)[C@@H](c1c(OC)ccc2ccccc12)N(Cc1ccc(C)o1)C(=O)[C@H](CC)c1ccccc1,C36558496_decoy,CP3A4,Decoy,0,-9.89108,-9.41,-4.32,-9.722518481970418
CCCN(C(=O)c1ccc(Cl)cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(OC)c(OC)c1,C36566518_decoy,CP3A4,Decoy,0,-9.94515,-9.23,-4.38,-9.964066205810925
CCC/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(CCC)C(=O)C[C@H](C)c1ccccc1,C36572490_decoy,CP3A4,Decoy,0,-9.90731,-9.02,-4.53,-9.491263056124517
CCCCC(=O)N(CCC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1c(Cl)cccc1Cl,C36578972_decoy,CP3A4,Decoy,0,-9.18453,-9.03,-3.6,-9.46872962175856
CCCCC/C=C\C(=O)N([C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1C)C(C)(C)C,C36581908_decoy,CP3A4,Decoy,0,-8.74251,-10.29,-3.53,-8.74518711932128
Cc1ccccc1CSc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NCCCOC(C)C,C08599269_decoy,CP3A4,Decoy,0,-10.6064,-8.93,-2.8,-10.091008262058915
CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C(C)(C)C)C3)cc1OC,C01918725_decoy,CP3A4,Decoy,0,-9.30646,-8.54,-2.41,-7.388688405070112
CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1,C39827955_decoy,CP3A4,Decoy,0,-10.8566,-8.29,-1.99,-9.48278593300466
CCCCCCOc1c(Cl)cc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)cc1Cl,C39869061_decoy,CP3A4,Decoy,0,-10.9834,-7.66,-4.09,-8.211801019141722
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(N(C)C)cc1,C40019617_decoy,CP3A4,Decoy,0,-10.2593,-8.29,-4.19,-9.367815674214444
C/C=C/c1ccc(OCCCCn2c([C@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)c(OC)c1,C40185984_decoy,CP3A4,Decoy,0,-10.1302,-10.02,-4.12,-9.774240158443638
C/C=C/c1ccc(OCCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c(OC)c1,C40205962_decoy,CP3A4,Decoy,0,-9.80846,-10.33,-4.16,-9.654442797989825
C=CCc1ccc(OCCn2c(CCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1,C40206099_decoy,CP3A4,Decoy,0,-9.35435,-10.47,-3.29,-9.451499665822766
COc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1cc(C)ccc1C(C)C,C40206470_decoy,CP3A4,Decoy,0,-9.91715,-9.43,-3.08,-9.381280318395977
C=CCc1ccc(OCCCn2c(CCCNC(=O)c3cccc(C)c3)nc3ccccc32)c(OC)c1,C40206763_decoy,CP3A4,Decoy,0,-9.93154,-10.51,-4.18,-9.322791727050866
Cc1ccc(C)c(OCCn2c(CCCCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)c1,C40220410_decoy,CP3A4,Decoy,0,-9.04702,-9.1,-4.69,-8.182924905667624
CCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OCC)cc1OC,C40926751_decoy,CP3A4,Decoy,0,-11.3598,-8.86,-4.27,-9.206854891195745
CCOc1c(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cccc1OC,C40959239_decoy,CP3A4,Decoy,0,-9.36748,-7.19,-4.42,-7.38894918043435
CCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccccc3C)c(OC)c2)c(Br)c1,C40960140_decoy,CP3A4,Decoy,0,-10.4831,-8.81,-4.25,-8.648548797626818
CCCC[C@H](CC)CNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CC2CCCCC2)c1C,C43252270_decoy,CP3A4,Decoy,0,-12.2025,-8.77,-3.69,-10.450718371549335
CCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)cc1OCC,C54624640_decoy,CP3A4,Decoy,0,-8.28376,-6.4,-4.48,-6.776631928205325
O=C(CCCSc1nnc(CCc2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1,C58989454_decoy,CP3A4,Decoy,0,-10.0464,-10.17,-2.94,-8.148379014911606
CCCCOc1ccc([C@@H]2C3=C(c4c(C)cc(C)cc4O)N=N[C@@H]3C(=O)N2CCCC)cc1OCC,C08845808_decoy,CP3A4,Decoy,0,-9.87044,-8.74,-3.7,-8.55873946371535
Cc1ccc(S(=O)(=O)Oc2cc3c(cc2OS(=O)(=O)c2ccc(C)cc2)C(=O)CC(C)(C)O3)cc1,C03126307_decoy,CP3A4,Decoy,0,-9.40966,-10.1,-3.11,-8.74804471452184
O=C(/C=C/[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)COc1cccc(Cl)c1,C08385636_decoy,CP3A4,Decoy,0,-11.38,-5.45,-1.01,-6.895167978704055
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)N=C(C)C2C(=O)OC2CCCC2)cc1OC,C08439865_decoy,CP3A4,Decoy,0,-11.5763,-8.69,-3.75,-9.2262631080618
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1,C02261437_decoy,CP3A4,Decoy,0,-10.8282,-12.4,-2.99,-10.681046172257249
Cc1nc2sc3c(c2c2nnc(SCC(=O)N(c4ccccc4)c4ccccc4)n12)CC(C)(C)OC3,C01246568_decoy,CP3A4,Decoy,0,-10.679,-2.03,-3.48,-4.053977116910789
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cccc(F)c21,C09078959_decoy,CP3A4,Decoy,0,-10.7885,-9.62,-3.47,-9.973090256607128
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1,C09148869_decoy,CP3A4,Decoy,0,-10.5653,-7.49,-4.12,-8.27197825132176
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(C)c(C)cc21,C09389619_decoy,CP3A4,Decoy,0,-11.0268,-9.02,-2.59,-11.633097244565564
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(C)c(C)cc21,C09389624_decoy,CP3A4,Decoy,0,-10.8346,-9.79,-2.75,-8.79361357726412
CCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(SC)ccc21,C09399579_decoy,CP3A4,Decoy,0,-12.049,-7.5,-3.53,-9.979436329034485
Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4OS(=O)(=O)c4ccccc4)S3)CC2)cc1,C09424033_decoy,CP3A4,Decoy,0,-10.8816,-9.75,-2.56,-8.71161088651656
COc1ccc(S(=O)(=O)CC(=O)N(CCc2cccs2)c2nc3ccc(SC)cc3s2)cc1,C10097910_decoy,CP3A4,Decoy,0,-10.4216,-9.51,-3.41,-8.908254538263042
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1,C10527022_decoy,CP3A4,Decoy,0,-8.91171,-10.0,-3.59,-8.421772051044067
CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(Cl)cccc3s2)cc1,C10527174_decoy,CP3A4,Decoy,0,-10.2226,-8.11,-3.17,-8.441245901596794
COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c(OC)c1OC,C11614338_decoy,CP3A4,Decoy,0,-9.17725,-9.11,-3.88,-8.838937365167428
Cc1ccsc1-c1nnc(S[C@@H](C)C(=O)c2ccc(N3CCCC3=O)cc2)nc1-c1sccc1C,C13566501_decoy,CP3A4,Decoy,0,-12.0361,-9.24,-3.19,-9.00506704668303
CCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1,C16503879_decoy,CP3A4,Decoy,0,-9.8363,-10.3,-3.18,-9.844053503529114
CCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1,C16508525_decoy,CP3A4,Decoy,0,-9.66086,-9.37,-4.2,-9.036543927469197
CCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1,C16508729_decoy,CP3A4,Decoy,0,-10.6486,-9.1,-2.91,-9.750084138558831
COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc3ccccc23)C(C#N)(C#N)[C@H]1c1cccc2ccccc12,C20367027_decoy,CP3A4,Decoy,0,-10.0831,-4.84,-2.05,-5.0437762542376285
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)sc2cc(SC)ccc21,C12468525_decoy,CP3A4,Decoy,0,-12.1277,-9.63,-2.15,-12.0017769175065
COC(=O)C(=Cc1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1)C(=O)OC,C01205981_decoy,CP3A4,Decoy,0,-9.02357,-6.75,-2.65,-7.165376673798265
Cc1ccc2nc(N3C[C@H](C)C[C@H](C)C3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1,C26533720_decoy,CP3A4,Decoy,0,-7.70771,-10.35,-2.62,-6.986529204339521
COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(OC)c4)cs3)[C@@H](c3ccc(F)cc3)C2)cc1OC,C28062801_decoy,CP3A4,Decoy,0,-8.66236,-9.08,-1.82,-7.689982036828248
Cc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCCc4ccccc43)C2)c1,C33250850_decoy,CP3A4,Decoy,0,-9.95431,-10.51,-2.95,-9.663381962874093
Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4ccccc43)C2)c(C)c1,C33250927_decoy,CP3A4,Decoy,0,-10.5935,-11.34,-3.29,-9.184092503838269
COc1cc(OC)cc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2cnc3cc(C)ccn23)c1,C33795564_decoy,CP3A4,Decoy,0,-10.8948,-9.95,-2.4,-9.13267191158017
COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1,C35487685_decoy,CP3A4,Decoy,0,-10.2598,-9.28,-2.18,-8.78547088758155
C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)nc1C,C35512688_decoy,CP3A4,Decoy,0,-12.3358,2.3,-2.21,-4.354884115408458
COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1OCC(C)C,C35513264_decoy,CP3A4,Decoy,0,-11.725,-10.07,-2.23,-9.70670675520933
Cc1ccccc1Cn1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)[C@@H](C)C2)cc2ccsc21,C35844544_decoy,CP3A4,Decoy,0,-10.9697,4.9,-2.73,-2.6578167218436644
CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@@H]1CCCO1)C(=O)c1ccccc1F,C35980111_decoy,CP3A4,Decoy,0,-9.91504,-11.22,-4.03,-9.680349686963046
CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@H]1CCCO1)C(=O)c1ccccc1F,C35980112_decoy,CP3A4,Decoy,0,-9.55061,-10.03,-4.27,-8.653295781489073
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N([C@H](C)CC)C(=O)C(C#N)=C2C)cc1Cl,C38604938_decoy,CP3A4,Decoy,0,-9.30681,-10.64,-4.28,-9.030670483137278
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,C22873006_decoy,CP3A4,Decoy,0,-11.4871,-11.94,-2.66,-12.109160453979875
CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCc1ccccc1,C39837863_decoy,CP3A4,Decoy,0,-10.1903,-10.12,-3.15,-8.99988222348503
CCCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Cl)c2)cc1OCC,C39876990_decoy,CP3A4,Decoy,0,-10.1581,-8.55,-1.31,-9.418349600141168
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c1,C39983117_decoy,CP3A4,Decoy,0,-8.00785,-8.87,-2.98,-8.39979998457706
CCOC(=O)c1sc(N2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)nc1C,C40045853_decoy,CP3A4,Decoy,0,-10.7547,12.72,-2.95,0.6975519213442346
CCCOc1ccc([C@@H]2c3c(oc4c(C)c(C)ccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC,C40065800_decoy,CP3A4,Decoy,0,-11.6851,-8.94,-2.57,-12.129168100707767
CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC,C40560984_decoy,CP3A4,Decoy,0,-11.8692,-9.64,-2.96,-10.492691345178368
COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NC(C)(C)CO5)CC4)cc2)CC3)cc1,C40863967_decoy,CP3A4,Decoy,0,-9.97366,-10.51,-2.12,-8.71997382748023
Cc1cc(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,C03358260_decoy,CP3A4,Decoy,0,-10.0665,-10.22,-2.49,-8.956874771793904
CC[C@H]1S[C@@H](c2ccc(C(C)(C)C)cc2)N(CCCN(C)S(=O)(=O)c2cccc3cccnc23)C1=O,C50208552_decoy,CP3A4,Decoy,0,-10.6149,-9.32,-2.68,-9.465899427432385
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)c5ccc(Br)cc5)ncnc4c23)CO1,C01253594_decoy,CP3A4,Decoy,0,-12.6405,34.97,-4.95,8.610166004052134
O=C(OC[C@H]1[C@H](COC(=O)c2ccc(Br)o2)C1(Cl)Cl)c1ccc(Br)o1,C01462597_decoy,CP3A4,Decoy,0,-9.88347,-7.38,-2.54,-8.120763679302867
CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)c4ccc(Br)cc4)n32)CO1,C01815423_decoy,CP3A4,Decoy,0,-9.96984,-10.95,-2.16,-9.419842344851132
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)sc2c(C)cc(C)cc21,C13951195_decoy,CP3A4,Decoy,0,-11.0763,-9.98,-3.68,-10.378409661129457
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccc(C)cc1,C59484755_decoy,CP3A4,Decoy,0,-10.2258,-9.66,-3.65,-9.509924149138705
O=C1C[C@@H]2[C@H](/C=C/C3(COc4ccccc4)OCCO3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1,C66331761_decoy,CP3A4,Decoy,0,-9.8199,19.85,-2.96,4.322830271311497
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)c1,C02193324_decoy,CP3A4,Decoy,0,-9.76249,-8.48,-3.31,-8.19025566403207
N#Cc1ccc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,C03339984_decoy,CP3A4,Decoy,0,-9.97538,-11.51,-2.73,-9.533277351366726
Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)c2cc1Cl,C03348332_decoy,CP3A4,Decoy,0,-9.77317,-10.5,-3.54,-8.914090138389398
C[C@H](C(=O)Oc1c(-c2ccc(Br)o2)oc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O,C01978577_decoy,CP3A4,Decoy,0,-9.5827,-11.45,-2.98,-9.277407623098387
COc1ccc(CCN2C(=O)/C(=C/c3c(N4CCOCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1,C02366933_decoy,CP3A4,Decoy,0,-10.788,-8.99,-2.4,-8.14726808480081
O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)c2ccccc12)c1ccncc1,C09030656_decoy,CP3A4,Decoy,0,-8.67985,-9.91,-2.66,-7.9148010698025555
COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2nc3ccc(F)cc3s2)cc1,C09149020_decoy,CP3A4,Decoy,0,-10.5618,-9.6,-1.89,-9.071234950030671
CCOCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21,C09304508_decoy,CP3A4,Decoy,0,-9.28474,-9.81,-2.07,-8.341698335125662
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(S(C)(=O)=O)ccc21,C10099842_decoy,CP3A4,Decoy,0,-10.5029,-8.52,-1.97,-8.273111867628813
Cc1cc2nc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2cc1C,C10526639_decoy,CP3A4,Decoy,0,-10.6274,-10.45,-2.1,-10.25901395826726
C#CCn1/c(=N\C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21,C10065235_decoy,CP3A4,Decoy,0,-10.4981,-8.71,-3.34,-8.370107301115196
CS(=O)(=O)c1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1,C10837043_decoy,CP3A4,Decoy,0,-10.0425,-0.97,-4.04,-4.632306232405942
Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)n1,C11813432_decoy,CP3A4,Decoy,0,-10.2057,-10.52,-5.45,-8.775131978726755
CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc(C(=O)c5ccccc5)cc4)CC3)nc12,C12494369_decoy,CP3A4,Decoy,0,-9.1891,-11.3,-3.1,-8.67619252337852
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1,C13941979_decoy,CP3A4,Decoy,0,-10.141,-9.45,-2.94,-8.037424096956157
CCOC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2cccc(F)c21,C13963280_decoy,CP3A4,Decoy,0,-9.73654,-9.36,-4.36,-9.34686147917608
COc1ccc([C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C)cc1,C16507053_decoy,CP3A4,Decoy,0,-8.84771,-9.11,-2.39,-8.209939967626603
C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1OC,C16508343_decoy,CP3A4,Decoy,0,-10.0929,-8.29,-4.57,-8.701395808526682
CSc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cccs3)c(N3CCOCC3)nc2c1,C20778357_decoy,CP3A4,Decoy,0,-11.2714,-9.9,-2.85,-9.537505928234268
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)sc2cccc(F)c21,C13628956_decoy,CP3A4,Decoy,0,-10.5991,-8.98,-4.21,-11.25905088442586
COC(=O)CCSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3,C16957104_decoy,CP3A4,Decoy,0,-11.8719,-7.04,-3.33,-8.50029172459557
CCOC(=O)c1c(C(=O)N2CCN(C(=O)[C@@H](Cl)c3ccccc3)[C@H](C)C2)nc(C)nc1-c1ccccc1,C33760999_decoy,CP3A4,Decoy,0,-10.3412,-10.13,-4.9,-12.04503621970824
CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nncs2)cc1OC,C35489861_decoy,CP3A4,Decoy,0,-9.76641,-8.38,-2.7,-8.303797408800019
Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCCN(S(=O)(=O)c4ccccc4)CC3)c12,C35912537_decoy,CP3A4,Decoy,0,-8.75331,-11.41,-2.03,-9.116837341716728
COc1ccc(OC)c([C@@H]2CCc3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cn3C2)c1,C35955278_decoy,CP3A4,Decoy,0,-10.3368,-10.82,-3.71,-8.505594200776546
CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1,C38606851_decoy,CP3A4,Decoy,0,-10.221,-10.68,-3.42,-9.902868794291216
CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC,C38648606_decoy,CP3A4,Decoy,0,-10.4344,-9.74,-2.62,-10.522948369618486
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC,C38648612_decoy,CP3A4,Decoy,0,-9.6236,-9.68,-3.41,-7.876715640731242
O=C(C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N(C[C@H]1CCCO1)c1nc2ccccc2s1,C36652024_decoy,CP3A4,Decoy,0,-10.6734,-10.62,-2.78,-9.238799424030471
COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12,C36690760_decoy,CP3A4,Decoy,0,-9.74091,-10.45,-3.11,-8.991121796270697
Cc1cc(C)n(CCN(C(=O)CN2C(=O)c3ccccc3C2=O)c2nc3c(C)cc(Cl)cc3s2)n1,C38902734_decoy,CP3A4,Decoy,0,-9.27382,-9.82,-4.04,-8.483479676137733
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)cc1OC,C38903199_decoy,CP3A4,Decoy,0,-10.8669,-9.53,-4.22,-9.6451309997812
CCCn1c(N2C[C@@H](C)O[C@H](C)C2)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O,C39770400_decoy,CP3A4,Decoy,0,-10.7471,-8.64,-2.8,-8.566268798778449
CCCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O,C39770625_decoy,CP3A4,Decoy,0,-11.4906,-8.62,-1.72,-9.284279925746333
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1,C39909430_decoy,CP3A4,Decoy,0,-9.87141,-9.36,-3.01,-10.126431482766376
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1Cl,C40004489_decoy,CP3A4,Decoy,0,-7.39476,-9.98,-4.38,-7.313661378702591
COc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCC(C)C,C40041442_decoy,CP3A4,Decoy,0,-10.5093,-3.92,-5.28,-4.437125657865933
COc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC,C40045591_decoy,CP3A4,Decoy,0,-9.1965,0.39,-2.93,-3.706408654021568
CCCOc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC,C40061597_decoy,CP3A4,Decoy,0,-9.06242,-9.29,-4.19,-9.357939746291992
CCCOc1ccc([C@H]2c3c(oc4c(C)c(C)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC,C40065803_decoy,CP3A4,Decoy,0,-8.83008,-9.0,-2.45,-8.708782420283645
O=C(CCc1ncc(-c2ccccc2)o1)N(Cc1ccc(Sc2ccccc2)o1)[C@H]1CCS(=O)(=O)C1,C41020318_decoy,CP3A4,Decoy,0,-10.336,-11.73,-4.1,-10.616866350681082
Cc1cc2oc(C(=O)N(Cc3ccc(N4CCCCC4)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl,C47132047_decoy,CP3A4,Decoy,0,-10.5782,-9.67,-3.55,-9.033092536957607
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)N(C3CCCCC3)C3CCCCC3)c12,C57311783_decoy,CP3A4,Decoy,0,-10.8433,-9.75,-2.3,-9.283702005007491
CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1CCCN1C(=O)c1ccc(Br)cc1,C59180557_decoy,CP3A4,Decoy,0,-9.44113,-9.29,-2.32,-8.337322306136064
COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(I)c1OCc1ccc([N+](=O)[O-])cc1,C59334361_decoy,CP3A4,Decoy,0,-7.74028,-7.64,-4.35,-6.5398829362221145
O=C(COc1c(F)c(F)c(F)c(F)c1F)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O,C41349090_decoy,CP3A4,Decoy,0,-9.12241,-10.2,-2.89,-6.322233031957999
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(O[C@H]3c3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1,C18249817_decoy,CP3A4,Decoy,0,-9.05825,-11.76,-2.22,-9.128592037996098
Cn1nc(CN(C(=O)c2ccccc2F)c2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2,C64566819_decoy,CP3A4,Decoy,0,-10.2135,-10.16,-4.69,-9.299439406294091
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1OC,C32503925_decoy,CP3A4,Decoy,0,-9.38212,-8.51,-2.05,-7.956595725844448
CCOC(=O)Cn1c2c(sc1=O)C(C)(C)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2,C15087709_decoy,CP3A4,Decoy,0,-9.88274,-8.34,-2.91,-7.8041116882165875
CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12,C09103142_decoy,CP3A4,Decoy,0,-10.3231,-9.44,-4.13,-9.127477676707196
Cc1ccc(SCCCC(=O)N(CCC[NH+]2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1,C09473014_decoy,CP3A4,Decoy,0,-10.8987,-9.03,-3.97,-11.405017997836586
CCc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)CCCSc3ccc(F)cc3)sc2c1,C09474884_decoy,CP3A4,Decoy,0,-10.1282,-9.83,-4.11,-9.49386552147612
Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)CCCSc3ccc(F)cc3)sc2cc1C,C09474897_decoy,CP3A4,Decoy,0,-9.95416,-9.43,-3.54,-8.970334939284168
COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)CSc3ccc(F)cc3)nc12,C09523857_decoy,CP3A4,Decoy,0,-8.92017,-9.29,-4.53,-7.983060689327133
CC[C@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1Cc1ccccc1)[NH+](C)C,C09633713_decoy,CP3A4,Decoy,0,-11.3521,-10.37,-4.55,-9.59919371168622
Cc1ccsc1CN(C)C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1,C09834271_decoy,CP3A4,Decoy,0,-11.4419,-9.26,-2.75,-9.147344839057396
COc1ccc(SCC(=O)N(CCC[NH+]2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1,C10022667_decoy,CP3A4,Decoy,0,-9.41339,-8.14,-2.75,-8.31712491743918
COc1ccc(SCCC(=O)N(CCC[NH+](C)C)c2nc3ccc(Br)cc3s2)cc1,C10031470_decoy,CP3A4,Decoy,0,-10.0678,-8.12,-5.54,-7.88314322774749
CCOc1cc(C(=O)N(CC[NH+](C)C)c2nc3cc(C)cc(C)c3s2)cc(OCC)c1OCC,C10066221_decoy,CP3A4,Decoy,0,-9.45702,-8.86,-2.81,-9.14191980555335
CCOc1cc(C(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc(OCC)c1OCC,C10066366_decoy,CP3A4,Decoy,0,-9.68525,-8.25,-3.71,-8.750204893785577
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)cc1,C10067825_decoy,CP3A4,Decoy,0,-9.25504,-8.36,-4.6,-8.222116893913912
COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12,C10067893_decoy,CP3A4,Decoy,0,-9.29443,-8.88,-4.71,-8.462803963421022
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1,C10068038_decoy,CP3A4,Decoy,0,-9.95036,-8.37,-4.55,-8.528795989996297
CSc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)CCCSc3ccc(C)cc3)nc12,C10813964_decoy,CP3A4,Decoy,0,-11.1362,-9.18,-3.25,-9.043900059069395
CC[NH+](CC)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1,C10818640_decoy,CP3A4,Decoy,0,-9.4463,-8.53,-5.82,-8.177467253167407
COc1ccc(C[NH+]2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)cc1C,C11815446_decoy,CP3A4,Decoy,0,-10.9652,-10.12,-4.76,-9.546389965753455
CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)cc(C)c2s1,C12140900_decoy,CP3A4,Decoy,0,-7.65172,-8.44,-3.24,-8.062387714711145
CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1,C19020320_decoy,CP3A4,Decoy,0,-10.2043,-11.32,-3.92,-9.363975966148631
C=CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)c1C,C22713952_decoy,CP3A4,Decoy,0,-11.0593,-9.32,-2.61,-9.28922383486826
CC[NH+](CC)CCCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nc2ccccc2c1=O,C23263540_decoy,CP3A4,Decoy,0,-9.59164,-9.34,-3.46,-8.82459916500449
CCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC,C32622850_decoy,CP3A4,Decoy,0,-9.71099,-8.63,-4.63,-8.86714277780825
Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)c1cccs1,C00696169_decoy,CP3A4,Decoy,0,-10.1366,-8.69,-5.0,-8.888734729458154
COc1cccc(C[NH+]2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccccc3C)CC2)c1OC,C34683804_decoy,CP3A4,Decoy,0,-9.94333,-9.5,-3.17,-9.34722292532336
CCc1ccc(-n2c([C@@H](CC)N(CC[NH+](C)C)C(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1,C35093775_decoy,CP3A4,Decoy,0,-8.86215,-9.65,-4.29,-9.084070523447073
CCOc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)ccc1OCCC(C)C,C35486735_decoy,CP3A4,Decoy,0,-10.9363,-9.83,-2.97,-10.173553512443236
COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)ccc1OCCC(C)C,C35486841_decoy,CP3A4,Decoy,0,-9.89353,-8.56,-4.63,-9.715605880695184
CCCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1OCC,C35486868_decoy,CP3A4,Decoy,0,-9.78878,-8.36,-3.17,-8.579759592834021
CCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1OCC,C35486869_decoy,CP3A4,Decoy,0,-9.78249,-8.08,-5.23,-9.755080713962483
CCCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC,C35486988_decoy,CP3A4,Decoy,0,-9.65117,-8.58,-2.27,-9.757294804521704
CCOc1ccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC,C38713066_decoy,CP3A4,Decoy,0,-8.98622,-9.53,-4.4,-9.39389259398425
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1,C38714801_decoy,CP3A4,Decoy,0,-9.13846,1.14,-4.48,-3.664774913021507
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cccc(OC(C)C)c1,C38714828_decoy,CP3A4,Decoy,0,-9.80181,-9.53,-2.24,-10.990399017150413
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(OC(C)C)cc1,C38714848_decoy,CP3A4,Decoy,0,-9.84448,-9.0,-2.63,-9.283694151186598
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(OC(C)C)cc1,C38714850_decoy,CP3A4,Decoy,0,-9.40198,-8.04,-4.7,-9.181172467233912
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](CC)CC)[C@H]3c1ccc(Cl)c(Cl)c1,C38726437_decoy,CP3A4,Decoy,0,-10.4956,-8.15,-4.15,-8.63235657317993
CC[NH+](CC)CCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1nc2ccc(Cl)cc2s1,C36640848_decoy,CP3A4,Decoy,0,-10.185,-8.21,-4.86,-11.89442968011092
CC[NH+](CC)CCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1nc2cc(C)cc(C)c2s1,C36640869_decoy,CP3A4,Decoy,0,-9.80058,-8.57,-4.42,-8.948743556667669
COc1cc(C(=O)N(C[C@@H]2C=c3cc(C)ccc3=[NH+]C2=O)c2cccc(C)c2C)cc(OC)c1OC,C38935852_decoy,CP3A4,Decoy,0,-9.29202,-9.03,-3.16,-8.472931819359413
COc1cc(C(=O)N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)c2ccc(C)cc2C)cc(OC)c1OC,C38935907_decoy,CP3A4,Decoy,0,-9.46493,-10.22,-4.43,-8.663850060460936
CCOc1ccc2c(c1)=C[C@@H](CN(CCc1cccc(C)c1)S(=O)(=O)c1ccc(OC)cc1)C(=O)[NH+]=2,C39325335_decoy,CP3A4,Decoy,0,-10.6361,-8.6,-3.79,-9.532249491358645
CCOc1ccc2c(c1)=C[C@H](CN(CCc1cccc(C)c1)S(=O)(=O)c1ccc(OC)cc1)C(=O)[NH+]=2,C39325336_decoy,CP3A4,Decoy,0,-9.43824,-10.11,-1.19,-8.569218820506443
CCOc1ccc2c(c1)=C[C@@H](CN(CCc1ccccc1C)S(=O)(=O)c1ccc(F)cc1)C(=O)[NH+]=2,C39325392_decoy,CP3A4,Decoy,0,-8.95055,-11.39,-4.02,-8.929600232985647
COc1cc(-c2c(OC)cccc2OC)cc2c1OCC[NH+](C[C@H]1C=NN=C1c1ccc(Cl)cc1)C2,C39353492_decoy,CP3A4,Decoy,0,-10.6103,-10.15,-3.7,-11.225694519015857
CC(C)[NH+](CCn1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O)C(C)C,C39458303_decoy,CP3A4,Decoy,0,-7.92122,-9.67,-3.34,-10.395834069525137
CC[NH+](CC)CCN(C(=O)CCSc1ccc(OC)cc1)c1nc2c(C)cc(Cl)cc2s1,C39712845_decoy,CP3A4,Decoy,0,-9.88344,-8.35,-5.18,-9.124422202292166
COc1ccc(SCC(=O)N(CC[NH+](C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1,C56902122_decoy,CP3A4,Decoy,0,-9.21773,-8.33,-2.64,-8.121743288031228
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OCC,C63373572_decoy,CP3A4,Decoy,0,-9.84351,-9.23,-3.49,-9.327015939758883
CCCCOCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)C3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O,C63373849_decoy,CP3A4,Decoy,0,-10.2829,-10.34,-4.08,-9.60678425973358
CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)C3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O,C63373855_decoy,CP3A4,Decoy,0,-9.97251,-8.98,-3.33,-9.07720060193306
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O,C03869309_decoy,CP3A4,Decoy,0,-4.80403,-7.01,-1.24,-3.296157894653522
CCOC(=O)c1c(N)n(N)c(=O)c2nnsc12,C03770888_decoy,CP3A4,Decoy,0,-6.27466,-5.79,-0.39,-4.212496195067705
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,C04265274_decoy,CP3A4,Decoy,0,-4.55564,-6.85,-1.91,-3.728930145176089
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O,C04533568_decoy,CP3A4,Decoy,0,-6.19132,-6.04,-2.38,-4.027877762634306
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)OC[C@@H]1O,C01708089_decoy,CP3A4,Decoy,0,-4.65148,-6.9,-2.06,-3.803910669545999
CC1(C)C[C@@]2(CCO1)NNC(=O)[C@@H]1C(=O)NNC(=O)[C@@H]12,C05024943_decoy,CP3A4,Decoy,0,-6.82875,-7.58,-1.23,-3.48240813530388
Cn1cc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,C05352847_decoy,CP3A4,Decoy,0,-4.83853,-6.58,-1.12,-4.564486278665711
Cc1cc(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N,C05536970_decoy,CP3A4,Decoy,0,-6.15747,-8.04,-2.65,-5.064038003651985
CS(=O)(=O)c1ccc(N2N=C(N)CC2=O)c(N)c1,C02163804_decoy,CP3A4,Decoy,0,-6.2863,-6.12,-2.87,-3.9055688762426986
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H](O)[C@@H]1O,C04743670_decoy,CP3A4,Decoy,0,-4.00704,-5.45,-2.29,-3.539322703323544
CO[C@@]1(C)O[C@](C)(CO)[C@@](C)(O)[C@@](C)(O)[C@@]1(C)O,C09970411_decoy,CP3A4,Decoy,0,-4.79943,-7.02,-1.37,-4.37842106965708
CO[C@@]1(C)O[C@@](C)(CO)[C@@](C)(O)[C@@](C)(O)[C@@]1(C)O,C09970412_decoy,CP3A4,Decoy,0,-5.50976,-7.19,-2.3,-4.67474645650903
O=c1[nH]c(=S)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,C13140171_decoy,CP3A4,Decoy,0,-6.35576,-6.81,-1.02,-3.5709851858358
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H](O)[C@@H]1O,C05488367_decoy,CP3A4,Decoy,0,-5.16628,-6.31,-4.35,-3.417396794002319
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H]1CO,C04823852_decoy,CP3A4,Decoy,0,-5.81652,-7.04,-1.57,-4.983421303920578
Nc1nc(N)c2nc(CBr)cnc2n1,C13283609_decoy,CP3A4,Decoy,0,-6.82495,-6.9,-0.76,-3.806803021642876
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H]2O,C15196282_decoy,CP3A4,Decoy,0,-8.87389,-9.81,-1.31,-4.946552179069354
NC(=O)N/N=C/c1c(O)nc2ccccn2c1=O,C16844662_decoy,CP3A4,Decoy,0,-5.92274,-6.5,-1.15,-4.093908684434727
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO,C06090952_decoy,CP3A4,Decoy,0,-5.61972,-7.46,-2.36,-4.707084472638167
Cc1[nH+]cc2c(c1O)[C@@H](c1c([O-])[nH]c(=S)[nH]c1=O)OC2,C08575849_decoy,CP3A4,Decoy,0,-7.71581,-6.94,-2.4,-4.853228298157838
O=c1ccn([C@H]2O[C@@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1,C21304204_decoy,CP3A4,Decoy,0,-4.5494,-7.49,-3.55,-4.394080211092036
Cc1ccc/c(=N/S(=O)(=O)c2ccc(NN)nc2)[nH]1,C21505666_decoy,CP3A4,Decoy,0,-6.77452,-8.61,-2.59,-5.725357994110227
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO,C22052717_decoy,CP3A4,Decoy,0,-6.59173,-5.83,-3.66,-4.848807619306229
CC1(C)CC(=O)C2=C(C1)NC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21,C06419640_decoy,CP3A4,Decoy,0,-7.77292,-10.38,-1.74,-4.584801685925622
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)nc1N,C17142946_decoy,CP3A4,Decoy,0,-5.72363,-6.26,-2.5,-4.089065703994826
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)[C@@H]1O,C06393810_decoy,CP3A4,Decoy,0,-6.71384,-7.06,-1.6,-5.059540482298307
C[C@@H](C(=O)NC(N)=O)[NH+]1CCC[C@H](C(=O)[O-])C1,C35083959_decoy,CP3A4,Decoy,0,-5.6064,-6.99,-1.85,-5.152558651378592
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1/C=C/Br,C33938237_decoy,CP3A4,Decoy,0,-6.86155,-6.83,-3.25,-5.05875131597317
Nc1ccc2c(c1)C(=O)N(CCS(N)(=O)=O)C2=O,C36745865_decoy,CP3A4,Decoy,0,-6.94071,-6.09,-1.43,-4.876255539296988
Nc1cc(=O)[nH]c(SCC(=O)N2CCNC2=O)n1,C37021941_decoy,CP3A4,Decoy,0,-5.90011,-6.42,-1.46,-5.640523857873711
Cc1cc(C(=O)[O-])ccc1NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1,C37046841_decoy,CP3A4,Decoy,0,-6.87619,-6.34,-3.77,-4.99702041533214
CCn1c(N)c(N[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O,C37486798_decoy,CP3A4,Decoy,0,-6.56691,-6.17,-1.32,-4.410790465469283
Nc1ncnc2c1nc(Br)n2[C@@H]1C[C@@H](O)[C@H](CO)O1,C00158249_decoy,CP3A4,Decoy,0,-6.53371,-7.16,-1.64,-5.375800104833254
S=C1NCCNC(=S)NCCOCCOCCN1,C13556145_decoy,CP3A4,Decoy,0,-7.00399,-6.02,-2.29,-3.3081487028835714
Nc1nnc(-c2ncccc2S(N)(=O)=O)s1,C39292660_decoy,CP3A4,Decoy,0,-7.10792,-6.47,-3.44,-4.267748859162236
[NH3+]C1(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCCC1,C40470592_decoy,CP3A4,Decoy,0,-5.06496,-5.99,-1.9,-4.213435530298798
NC(=O)c1cc(N)cnc1Sc1nncs1,C42140109_decoy,CP3A4,Decoy,0,-5.96806,-7.12,-2.39,-6.581702623124831
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]2(CO)C[C@H]1O)[C@@]31CO1,C44018884_decoy,CP3A4,Decoy,0,-7.39928,-7.85,-1.14,-5.075227845536381
N/C(=N/O)C1(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCCC1,C44784188_decoy,CP3A4,Decoy,0,-7.29268,-8.13,-0.86,-6.136558284506909
C[C@@H](NC(N)=O)C(=O)N[C@H]1CCS(=O)(=O)C1,C48927750_decoy,CP3A4,Decoy,0,-6.38533,-6.24,-1.31,-5.385444992221466
CNC(=O)NNC(=O)c1cc2c([nH]c1=O)CCCC2=O,C48950379_decoy,CP3A4,Decoy,0,-6.90964,-7.61,-1.83,-4.98933891192999
CCC[C@H]1CC2=C([C@H](OC)O1)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O,C49181976_decoy,CP3A4,Decoy,0,-7.11898,-7.22,-2.24,-5.6249154606709135
Nc1cc(N)nc(Sc2cnnc(Cl)n2)n1,C51040241_decoy,CP3A4,Decoy,0,-6.26113,-5.57,-1.93,-4.51432834170423
NC1=Nc2[nH]cnc2[C@@H](OCc2ccc[n+]([O-])c2)N1,C27563757_decoy,CP3A4,Decoy,0,-5.31775,-6.81,-3.14,-4.264909289006623
Nc1cc2c(cc1NC(=O)[C@H]1COCCO1)NC(=O)CO2,C55297535_decoy,CP3A4,Decoy,0,-6.819,-7.16,-3.1,-5.414398932764449
Nc1cc(=O)[nH]c(S[C@@H]2CS(=O)(=O)C[C@@H]2O)n1,C37487856_decoy,CP3A4,Decoy,0,-7.37526,-6.4,-0.85,-4.154790609130559
N/C(=N/O)[C@H]1CCC[C@@H]1NC(=O)[C@@H]1COCCO1,C61887000_decoy,CP3A4,Decoy,0,-6.0254,-5.98,-1.84,-4.731530914663991
Cc1ccc2c(c1)[C@@](O)([C@@H]1SC(N)=NC1=O)C(=O)N2,C09482558_decoy,CP3A4,Decoy,0,-6.16444,-6.97,-2.15,-4.235072577655446
O[C@H]1[C@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O,C65739533_decoy,CP3A4,Decoy,0,-7.61803,-7.41,-1.22,-3.6617574908575534
Cc1ccc(N2C(=O)N(C)C(=O)[C@@H](N)[C@@H]2N)cc1,C66345835_decoy,CP3A4,Decoy,0,-6.19419,-6.69,-1.16,-4.282226790052078
O=C(N[C@H](O)C(Cl)(Cl)Cl)C12CC3CC(CC(C3)C1)C2,C00243841_decoy,CP3A4,Decoy,0,-8.34022,-6.6,-1.54,-6.184314272800064
CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1,C02558508_decoy,CP3A4,Decoy,0,-8.4236,-7.65,-1.69,-9.256120144354403
Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1,C03888685_decoy,CP3A4,Decoy,0,-7.74367,-6.82,-3.77,-5.427736894528456
CCOC(=O)c1cc(Br)c(N)c(Br)c1,C00368223_decoy,CP3A4,Decoy,0,-7.1825,-5.47,-1.94,-5.236742705421314
Cc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1F,C07763057_decoy,CP3A4,Decoy,0,-8.07296,-7.82,-2.75,-5.769147359290519
COc1cccc([C@@H]2Nc3c(C(C)C)cccc3[C@H]3C=CC[C@H]32)c1O,C14459945_decoy,CP3A4,Decoy,0,-7.61077,-9.38,-2.13,-6.690831957534996
COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/N)CC[C@@H]12,C20572582_decoy,CP3A4,Decoy,0,-8.13318,-8.63,-3.83,-6.25249852848959
COc1ccc([C@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]23)cc1O,C20690248_decoy,CP3A4,Decoy,0,-7.74881,-8.89,-2.13,-6.17388260191188
C=CCn1c(N)c(-c2nc3ccccc3s2)sc1=S,C26841328_decoy,CP3A4,Decoy,0,-9.01742,-7.51,-1.68,-5.974300123875198
Nc1onc(-c2cccs2)c1-c1cccc(Br)c1,C36766028_decoy,CP3A4,Decoy,0,-7.96074,-7.01,-1.29,-6.511776466456009
O=C1NCCCC[C@H]1Nc1c(F)cc(F)cc1Br,C36963880_decoy,CP3A4,Decoy,0,-8.00528,-7.26,-1.19,-5.600779471942918
Nc1ccc2nc(-c3cc(F)cc(Br)c3)oc2c1,C37034396_decoy,CP3A4,Decoy,0,-7.41506,-6.89,-1.94,-4.137477526598211
O=C1CCc2cc(NCc3ccc(Cl)c(Cl)c3)ccc2N1,C37123719_decoy,CP3A4,Decoy,0,-8.32858,-8.28,-1.54,-6.45047411330058
Cn1nc(-c2cccs2)c(-c2c(Cl)cccc2Cl)c1N,C37351216_decoy,CP3A4,Decoy,0,-7.75882,-7.53,-1.22,-5.763869397221224
Cc1ccc([C@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,C02601634_decoy,CP3A4,Decoy,0,-8.45503,-7.8,-5.47,-5.518025898774883
Nc1cccc2c1CCCN2Cc1ccc(Br)o1,C37906102_decoy,CP3A4,Decoy,0,-6.937,-7.18,-1.77,-5.264793739532111
c1cnc2c([C@@H]3NCCc4c3[nH]c3ccccc43)cccc2c1,C20111401_decoy,CP3A4,Decoy,0,-7.74333,-8.87,-2.06,-5.888659687181492
O=C(Nc1ccccc1Cl)c1ccc(C#CCCO)s1,C40232747_decoy,CP3A4,Decoy,0,-8.69946,-6.81,-1.77,-6.660061389803833
O=c1[nH]c2ccc([C@H](Br)CC3CCCC3)cc2[nH]1,C40282692_decoy,CP3A4,Decoy,0,-7.91147,-8.14,-2.24,-6.870885945021377
Cc1ccc(Oc2ccc(N)cc2C#N)c(Br)c1,C41021496_decoy,CP3A4,Decoy,0,-6.61357,-7.61,-5.04,-5.4858709395923295
CC(C)OC(=O)c1c(Br)ccc(Br)c1N,C42581175_decoy,CP3A4,Decoy,0,-7.04763,-5.65,-2.92,-5.148656388290148
C[C@H]1C[C@H]1CNC(=O)Nc1ccccc1I,C43157691_decoy,CP3A4,Decoy,0,-6.57809,-5.58,-2.24,-5.021782935739917
Cc1ccsc1CNC(=O)Nc1ccc(F)c(F)c1F,C43231737_decoy,CP3A4,Decoy,0,-7.42356,-6.78,-2.36,-5.50877089932564
CC(C)Cc1c(-c2ccc(Br)s2)noc1N,C43375865_decoy,CP3A4,Decoy,0,-6.73068,-6.34,-3.44,-4.885307810888886
Cc1cc(C)cc(-n2nc(C)c(I)c2N)c1,C43665030_decoy,CP3A4,Decoy,0,-6.61015,-6.96,-2.25,-4.317307905450531
C=CCNC(=O)c1[nH]c2ccc(Br)cc2c1Cl,C44846914_decoy,CP3A4,Decoy,0,-6.99126,-6.48,-1.58,-5.888367834377281
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Br)c[nH]1,C47835591_decoy,CP3A4,Decoy,0,-8.28467,-7.81,-2.97,-6.455028826719327
CC(C)[C@H](C)NC(=O)Nc1ccc(Br)cc1F,C48469740_decoy,CP3A4,Decoy,0,-7.22181,-6.41,-1.14,-6.019353203162048
Cc1ccccc1SCc1nc(N)c2c(C)c(C)sc2n1,C48552789_decoy,CP3A4,Decoy,0,-8.66292,-7.35,-1.21,-5.5780480804976
COc1ccc2ccccc2c1-c1nc(C(C)C)sc1N,C50308940_decoy,CP3A4,Decoy,0,-7.17045,-7.66,-2.42,-5.892266494579481
Cc1ccc(C)c(SCc2nc(N)c3ccsc3n2)c1,C50837338_decoy,CP3A4,Decoy,0,-8.89983,-8.44,-1.66,-5.724019615701647
Nc1nc(Cc2cccc(Br)c2)nc2c1CCCC2,C50846825_decoy,CP3A4,Decoy,0,-8.08893,-7.39,-1.45,-4.734804880256125
CC(C)[C@@H](Cl)c1cc2[nH]c(=O)[nH]c2cc1Br,C52095080_decoy,CP3A4,Decoy,0,-7.22886,-7.19,-2.39,-5.474847534511404
Cn1nc(-c2csc3ccccc23)c(-c2cccs2)c1N,C52901648_decoy,CP3A4,Decoy,0,-7.71044,-6.89,-4.1,-5.645329959711607
C[C@H]1CCC[C@@](CO)(NC(=O)c2cc3c(s2)CCCC3)C1,C53104185_decoy,CP3A4,Decoy,0,-8.23858,-7.81,-1.69,-6.659565286107746
Cc1nn(C2CCC(C(C)C)CC2)c(N)c1Br,C54556869_decoy,CP3A4,Decoy,0,-7.08038,-6.75,-3.61,-5.322397726819622
COc1ccc(C)cc1-c1nc(N)sc1Br,C57628628_decoy,CP3A4,Decoy,0,-7.07315,-7.33,-1.42,-5.50357821427726
[H]/N=C1\C=C(C)[C@H](c2nc3ccc(Br)cc3[nH]2)S1,C37441116_decoy,CP3A4,Decoy,0,-8.18153,-6.47,-2.28,-4.325002220688552
Cc1cc([C@@H](O)c2ccc(F)cc2)cc2c1NC(=O)C2(C)C,C58096327_decoy,CP3A4,Decoy,0,-7.59537,-9.18,-1.36,-5.712369381424398
CSc1ccc(N[C@@H]2C(=O)Nc3c(C)ccc(C)c32)cc1,C42106433_decoy,CP3A4,Decoy,0,-7.75595,-9.18,-2.7,-6.701664718847442
CSc1cccc(N[C@H]2C(=O)Nc3c(Cl)cccc32)c1,C42109062_decoy,CP3A4,Decoy,0,-8.09556,-7.45,-2.5,-6.176105371521197
Nc1onc(-c2ccccc2)c1-c1ccccc1Br,C55334371_decoy,CP3A4,Decoy,0,-7.23692,-7.47,-1.7,-5.332508747885249
Cc1ccc(N(C)C(=O)c2cc(N)c(F)cc2Br)cc1,C61089205_decoy,CP3A4,Decoy,0,-7.37625,-7.44,-5.34,-5.729170576791429
O=C1Cc2cc(N[C@@H]3CCCc4sccc43)c(Cl)cc2N1,C61326675_decoy,CP3A4,Decoy,0,-8.82113,-7.84,-2.41,-6.077329236664749
Cc1ccc2nc(SCc3cc(C#CCO)cs3)[nH]c2c1,C61440695_decoy,CP3A4,Decoy,0,-8.79396,-6.96,-1.55,-6.712270785181189
Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1,C13126899_decoy,CP3A4,Decoy,0,-6.27468,-7.83,-1.02,-5.149141758343906
Nc1ccc(-c2nc3cc(Br)cc(F)c3o2)cc1,C62563327_decoy,CP3A4,Decoy,0,-7.44031,-7.12,-1.98,-4.2345684127422185
NC(=S)c1ccc(-n2ccc(C(F)(F)F)n2)c(Cl)c1,C62796326_decoy,CP3A4,Decoy,0,-6.2037,-7.19,-3.96,-4.777364432616544
Cc1cc(C)cc(N[C@@H]2C(=O)Nc3cccc(Br)c32)c1,C19953003_decoy,CP3A4,Decoy,0,-7.40332,-7.51,-4.04,-6.2707832685350295
CCc1ccccc1N[C@@H]1C(=O)Nc2cccc(Br)c21,C19956770_decoy,CP3A4,Decoy,0,-7.3091,-6.94,-1.56,-5.350139294766128
Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1N,C03270841_decoy,CP3A4,Decoy,0,-7.27129,-7.72,-2.05,-5.708941446924507
CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1sccc1C)N2,C13645304_decoy,CP3A4,Decoy,0,-8.33259,-8.38,-2.53,-6.665627329019521
COc1ccc([C@@H]2Nc3c(ccc(C)c3C)[C@H]3C=CC[C@H]32)cc1O,C14457177_decoy,CP3A4,Decoy,0,-8.88973,-8.56,-1.56,-6.805661661423536
CCOc1ccc([C@H]2Nc3ccc(O)cc3[C@H]3C=CC[C@H]32)cc1,C14480427_decoy,CP3A4,Decoy,0,-8.90711,-7.21,-3.67,-6.508199040723607
Oc1ccc2c(c1)OC[C@@H]2Nc1cc(Cl)cc(Cl)c1,C19911033_decoy,CP3A4,Decoy,0,-7.946,-7.87,-1.34,-5.792237862142888
COc1cccc([C@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]23)c1O,C20694191_decoy,CP3A4,Decoy,0,-8.37705,-7.91,-2.03,-5.78311299981785
COC(=O)c1cc(I)c(C(C)C)cc1N,C21993495_decoy,CP3A4,Decoy,0,-6.54563,-5.53,-2.83,-4.75562009429173
COc1ccc2c(c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,C34303692_decoy,CP3A4,Decoy,0,-9.67368,-8.56,-1.8,-5.919149831660585
Nc1ccc2c(c1)O[C@@H](c1c(Cl)cccc1Cl)CC2=O,C36142568_decoy,CP3A4,Decoy,0,-7.8286,-8.17,-1.54,-5.793733009217207
CC1CCC(NC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)CC1,C13833786_decoy,CP3A4,Decoy,0,-8.77468,-10.12,-1.1,-9.94845484178192
Cc1ccc(-c2cn3cc(N)cc(Br)c3n2)cc1,C36243675_decoy,CP3A4,Decoy,0,-6.47756,-7.18,-4.87,-4.413062062524483
Nc1cnc2ccc(Br)cc2c1OCC(F)(F)F,C36813229_decoy,CP3A4,Decoy,0,-6.56755,-6.49,-2.16,-5.54157680555293
O=C(Nc1cccc(Cl)c1F)c1ccc2c(c1)CCCN2,C36895801_decoy,CP3A4,Decoy,0,-7.17947,-8.46,-2.2,-5.767559567667373
Cc1ccc([C@H](C)Nc2cc3c(cc2Cl)NC(=O)C3)cc1,C36990770_decoy,CP3A4,Decoy,0,-7.44601,-8.14,-5.21,-6.693414503836856
Cc1ccc(NCc2ccc(Br)o2)c(C)c1O,C37130382_decoy,CP3A4,Decoy,0,-7.16309,-6.31,-2.56,-4.98844961917392
Cc1ccc2nc(CSc3c(N)cccc3Cl)cn2c1,C37203939_decoy,CP3A4,Decoy,0,-8.45508,-7.19,-2.25,-5.494830575750514
Nc1cc(-c2cccs2)nn1-c1ccc(Br)cc1,C37291321_decoy,CP3A4,Decoy,0,-8.27665,-6.81,-2.99,-5.280706997122099
O[C@@H]1COC[C@@H]1Nc1c(Cl)cc(Br)cc1Cl,C37885386_decoy,CP3A4,Decoy,0,-6.36405,-6.65,-1.8,-4.946229532185842
CC(C)C1=CC([NH+]2CCN(C)CC2)=CC2=c3ccccc3=[NH+][C@@H]12,C38966139_decoy,CP3A4,Decoy,0,-7.56457,-7.8,-3.35,-5.830743738747178
COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1C[C@](C)(O)[C@H]2O,C39941863_decoy,CP3A4,Decoy,0,-7.69503,-8.72,-2.24,-5.622558749018344
O=C1CCc2cc([C@H](O)c3cccc(Cl)c3Cl)ccc2N1,C40248603_decoy,CP3A4,Decoy,0,-7.89764,-7.85,-1.58,-5.425951539451918
Nc1ccc2nc(Sc3ccc(C(F)(F)F)cn3)sc2c1,C42143794_decoy,CP3A4,Decoy,0,-7.48882,-8.68,-3.38,-5.349277821574439
C[C@@H]1C[C@H]1CNC(=O)Nc1ccccc1I,C43157690_decoy,CP3A4,Decoy,0,-6.8691,-6.58,-3.94,-5.282314915044797
CC(C)Cc1c(-c2cc(Br)ccc2F)nn(C)c1N,C43375789_decoy,CP3A4,Decoy,0,-7.19664,-7.04,-2.64,-5.537331446739304
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\O)CC[C@H]4[C@H]3CC[C@]21CC,C44019782_decoy,CP3A4,Decoy,0,-9.35651,-9.36,-1.2,-5.98594393135082
COc1c(O)ccc2c1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12,C44021364_decoy,CP3A4,Decoy,0,-8.70546,-8.46,-1.91,-5.609347875415962
C[C@H]1CCC[C@H](OC(=O)c2cc(N)ccc2Br)C1,C45625060_decoy,CP3A4,Decoy,0,-7.34999,-6.32,-2.1,-5.646113422649966
Cc1cc(N)nc(SCc2csc(Br)c2)n1,C47972972_decoy,CP3A4,Decoy,0,-8.45447,-6.43,-3.91,-5.174887450890515
Nc1nc(CCc2ccccc2)nc2sc3c(c12)CCC3,C48413602_decoy,CP3A4,Decoy,0,-7.89118,-7.68,-4.38,-6.048904992932571
C=C(Br)CSc1nc(N)c2ccsc2n1,C48552767_decoy,CP3A4,Decoy,0,-8.31649,-5.68,-2.97,-4.4886623424808105
Cc1cccc2c1C(=O)N[C@H](c1cccc(Br)c1)N2,C48619544_decoy,CP3A4,Decoy,0,-6.75517,-8.04,-0.91,-4.226675850950617
CC(C)(C)NC(=O)c1[nH]c2ccc(Br)cc2c1Cl,C48720651_decoy,CP3A4,Decoy,0,-7.2727,-6.13,-2.51,-5.263123478826884
Cc1nc2cc(N(C)[C@H](C)c3cccs3)c(N)cc2s1,C49727108_decoy,CP3A4,Decoy,0,-8.65044,-5.79,-3.41,-5.617308031692732
Cc1cc(C)c([C@@H](C)n2nc(C)c(Br)c2N)c(C)c1,C43681533_decoy,CP3A4,Decoy,0,-7.53867,-6.89,-3.9,-5.606996890098756
Cc1ccc(N(C)c2ncc(Br)cc2N)c(C)c1,C49979569_decoy,CP3A4,Decoy,0,-6.99687,-6.81,-1.79,-5.541205338453652
O=C1Nc2ccccc2S/C1=C/Nc1ccccc1Cl,C05204640_decoy,CP3A4,Decoy,0,-6.85511,-7.04,-1.71,-4.718853246477488
O=C(/C=C/c1cc(Cl)cc(Cl)c1)N[C@@H]1CCCC[C@H]1O,C51996418_decoy,CP3A4,Decoy,0,-7.95048,-6.92,-3.38,-6.24439554721701
C[C@@H]1C[C@H]1[C@H](Cl)c1cc2[nH]c(=O)[nH]c2cc1Br,C52095097_decoy,CP3A4,Decoy,0,-7.24055,-7.42,-2.42,-5.536380195916956
O=c1[nH]c2cc(Br)c([C@H](Cl)C3CCC3)cc2[nH]1,C52095101_decoy,CP3A4,Decoy,0,-7.40009,-7.81,-1.68,-5.803407069209054
Nc1cccnc1Oc1ccc2ccccc2c1Br,C38077555_decoy,CP3A4,Decoy,0,-7.83056,-7.85,-3.81,-5.241403379553772
CCc1cc([C@H](O)c2ccccc2)c2c(c1)C(C)(C)C(=O)N2,C58094067_decoy,CP3A4,Decoy,0,-6.99522,-9.81,-2.33,-6.533431877897166
Cc1cc([C@H](O)c2ccc(F)cc2)cc2c1NC(=O)C2(C)C,C58096322_decoy,CP3A4,Decoy,0,-7.05014,-8.46,-2.61,-5.609241178852014
Cc1cc(C)cc(N[C@H]2C(=O)Nc3c(Br)cccc32)c1,C42080151_decoy,CP3A4,Decoy,0,-7.345,-8.52,-2.67,-5.75713292464855
Cc1cc(C)c2c(c1)NC(=O)[C@@H]2Nc1ccc(Cl)cc1F,C42100944_decoy,CP3A4,Decoy,0,-6.68951,-8.09,-0.68,-5.47662168554049
CSc1ccc(N[C@H]2C(=O)Nc3c(Cl)cccc32)cc1,C42109148_decoy,CP3A4,Decoy,0,-8.52639,-7.55,-2.01,-6.295127536932873
Cc1ccc(C)c(N[C@H]2C(=O)Nc3c(F)ccc(Cl)c32)c1,C42118697_decoy,CP3A4,Decoy,0,-7.81337,-8.0,-2.74,-5.596084749870157
C[C@H](N[C@H]1C(=O)Nc2cccc(Br)c21)c1ccccc1,C19878684_decoy,CP3A4,Decoy,0,-6.65185,-7.92,-2.05,-5.289330304448117
Cc1sc(/N=C/c2cccc3ccccc23)c(C(N)=O)c1C,C59466457_decoy,CP3A4,Decoy,0,-8.02465,-8.23,-3.56,-6.7732148838510975
CC[C@@H](Br)C(=O)Nc1cccc2c(O)cccc12,C61489620_decoy,CP3A4,Decoy,0,-7.41866,-7.27,-2.96,-6.68172489615586
Cc1c(Cl)c([C@@H](O)C2CCCCC2)cc2c1NC(=O)[C@H]2C,C58111296_decoy,CP3A4,Decoy,0,-8.13605,-7.72,-3.94,-5.706054035976558
Cc1n[nH]c(=O)c2c(NC(=O)C[NH2+][C@H](c3ccccc3)C(C)C)oc(C)c12,C10907759_decoy,CP3A4,Decoy,0,-7.89772,-8.31,-3.32,-6.959543844393923
C#CCOc1ccc(C(=O)N[C@@H]2C[NH+](Cc3ccc(CO)o3)CCC[C@H]2O)cc1,C15672078_decoy,CP3A4,Decoy,0,-8.72578,-9.3,-3.6,-7.454076095774783
C[NH+](Cc1cccc(-c2nc(CN)cc(=O)[nH]2)c1)Cc1ccc2nsnc2c1,C23312284_decoy,CP3A4,Decoy,0,-8.94535,-8.01,-2.39,-7.748386640306304
COc1ccc(C)cc1C[NH+](C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,C24993224_decoy,CP3A4,Decoy,0,-6.60301,-7.72,-1.53,-5.601397606132293
CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1,C25523179_decoy,CP3A4,Decoy,0,-7.60573,-7.63,-1.68,-6.920180590492652
C=CCNC(=O)NC(=O)C[NH+]1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1,C26462694_decoy,CP3A4,Decoy,0,-8.48109,-7.66,-2.43,-6.920940155406436
CC[C@@H](C)/[NH+]=C(\N)SCC(=O)N1C[C@H](C(=O)NC)Oc2ccccc21,C29473211_decoy,CP3A4,Decoy,0,-7.44335,-7.36,-2.32,-6.332104790735184
CNC(=O)[C@@H]1CN(C(=O)CS/C(N)=[NH+]/CCC(C)C)c2ccccc2O1,C29493221_decoy,CP3A4,Decoy,0,-8.58097,-7.21,-1.86,-7.0843147277054905
Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)NC(=O)NCC(F)(F)F)c1C,C31302664_decoy,CP3A4,Decoy,0,-6.39067,-8.1,-1.82,-6.759552538470151
C[C@H]([NH2+][C@H](C)c1ccc(Cl)c(Cl)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,C32791560_decoy,CP3A4,Decoy,0,-7.95238,-7.9,-3.17,-6.430564779974239
COc1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C)C3)cc1,C36628842_decoy,CP3A4,Decoy,0,-8.58077,-6.87,-3.86,-6.717615934535007
O=C(NCCCO)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2,C39605544_decoy,CP3A4,Decoy,0,-7.008,-9.11,-4.55,-7.0856363910625895
Cn1cccc1C(=O)N1C[C@H](C(=O)NCCNc2ccccc2)C2(CC[NH2+]CC2)C1,C39655462_decoy,CP3A4,Decoy,0,-9.5281,-9.58,-3.13,-8.809264295503459
CNC(=O)c1ccc(NC(=O)C(=O)NCCC[NH+]2C[C@H](C)C[C@H](C)C2)c(C)c1,C41730871_decoy,CP3A4,Decoy,0,-8.55959,-7.65,-3.92,-6.974382237190728
CC(=O)Nc1cccc(NC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1,C43656425_decoy,CP3A4,Decoy,0,-8.3848,-8.29,-4.69,-8.168914067366803
CNC(=O)Cc1ccccc1NC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1,C44179988_decoy,CP3A4,Decoy,0,-8.49477,-9.22,-2.98,-8.813099072986384
CCC[C@@H](C)C(=O)N1C[C@H](C(=O)N[C@@H](C)c2c(C)n[nH]c2C)C2(CC[NH2+]CC2)C1,C44713641_decoy,CP3A4,Decoy,0,-8.68266,-8.57,-1.0,-7.53979815381626
CC[C@H](C)C(=O)N1C[C@@H](C(=O)N[C@@H](C)c2c(C)n[nH]c2C)C2(CC[NH2+]CC2)C1,C44713761_decoy,CP3A4,Decoy,0,-8.65482,-8.94,-2.12,-7.60292991682602
CCC(CC)C(=O)N1C[C@@H](C(=O)N[C@H](C)c2c(C)n[nH]c2C)C2(CC[NH2+]CC2)C1,C44713839_decoy,CP3A4,Decoy,0,-9.23345,-8.51,-2.91,-7.972443879933643
O=C(NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1)NNc1ncccn1,C46225866_decoy,CP3A4,Decoy,0,-8.67084,-8.57,-5.65,-7.012415455934969
O=C(CNC(=O)NC[C@H](c1cccs1)[NH+]1CCCC1)NCc1ccco1,C47951298_decoy,CP3A4,Decoy,0,-7.67671,-8.34,-2.64,-6.5415220398959
CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(CC(N)=O)CC2)cc1C,C48025184_decoy,CP3A4,Decoy,0,-9.48799,-7.71,-1.82,-7.595803854134095
COc1cc(NC(=O)NC[C@H](c2ccsc2)[NH+](C)C)ccc1NC(C)=O,C48379370_decoy,CP3A4,Decoy,0,-8.391,-7.39,-2.45,-7.099218533303873
CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1,C48699518_decoy,CP3A4,Decoy,0,-8.67743,-7.76,-2.6,-8.126130950980494
Cc1ccc(NC(=O)NC(=O)[C@@H](C)[NH+]2CCC[C@H](C(=O)NC3CC3)C2)cc1,C51044917_decoy,CP3A4,Decoy,0,-9.42636,-8.6,-3.97,-7.372890565783154
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NCCCn1cc[nH+]c1C,C51646215_decoy,CP3A4,Decoy,0,-7.52065,-8.01,-3.3,-6.603075444107894
CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)[NH+]2CCC[C@H](C)C2)c(C)c1,C52679699_decoy,CP3A4,Decoy,0,-9.07655,-8.99,-4.84,-7.683784245250899
C[C@@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)C(=O)N(C)c2ccc(C(N)=O)cc2)C1,C54946716_decoy,CP3A4,Decoy,0,-7.68914,-9.4,-3.51,-7.546001720128937
NC(=O)CCn1cc(C[NH2+]Cc2nncn2C2CCCCC2)c2ccccc21,C55384284_decoy,CP3A4,Decoy,0,-9.08843,-8.16,-1.19,-7.547715663277372
CC[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)o1)[NH+]1CCc2ccccc2C1,C58855378_decoy,CP3A4,Decoy,0,-9.39325,-8.16,-1.82,-7.034529330868161
NC(=O)[C@H]1CCC[NH+]1Cc1cccc(NC(=O)c2csc(-c3ccco3)n2)c1,C59935416_decoy,CP3A4,Decoy,0,-8.68489,-9.2,-3.3,-7.629101603462543
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)[NH+]1C[C@H](C)C[C@H](C)C1,C59990117_decoy,CP3A4,Decoy,0,-8.70776,-9.05,-1.69,-7.980614475720938
Cc1cc(C(=O)NNC(=O)NCC(C)(C)[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)o1,C54726834_decoy,CP3A4,Decoy,0,-8.90836,-8.27,-2.25,-8.147343422613428
CCOC(=O)Nc1ccc2c(CS/C(N)=[NH+]/C(C)C)cc(=O)oc2c1,C18992682_decoy,CP3A4,Decoy,0,-7.95068,-7.8,-3.51,-7.315320430868391
C[C@@H](OCCCNC(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1,C63127327_decoy,CP3A4,Decoy,0,-8.53002,-8.54,-2.84,-7.72856613364463
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)CCCN1NNc2ccccc2C1=O,C63295334_decoy,CP3A4,Decoy,0,-9.00568,-9.19,-3.43,-8.295806676368452
COc1ccccc1CCNC(=O)[C@H]1N[C@@H](CC2=c3ccccc3=[NH+]C2)NO1,C63296368_decoy,CP3A4,Decoy,0,-7.25447,-10.12,-2.12,-7.486299336679883
COc1cccc2c1=C[C@H](C(=O)NCCC(=O)N[C@H]1Nc3ccccc3S1)[NH+]=2,C63303063_decoy,CP3A4,Decoy,0,-8.35918,-8.84,-1.49,-7.628579342951427
CC(=O)NNC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccccc1Cl,C63908437_decoy,CP3A4,Decoy,0,-8.03761,-9.49,-3.62,-8.391145182271217
CCCCNC(=O)[C@H]1CC[C@@H](C)[NH+](CC(=O)N[C@H]2CCCCNC2=O)C1,C64995135_decoy,CP3A4,Decoy,0,-9.1299,-8.66,-3.15,-7.437765250424846
Cc1cc(=O)[nH]c(NCC[NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)n1,C65421644_decoy,CP3A4,Decoy,0,-7.72479,-8.66,-1.39,-6.839776756662948
CCc1[nH]c(C)c([C@H]2[C@H](c3ccccc3)NCN2CCSc2nc[nH]n2)[nH+]1,C65453410_decoy,CP3A4,Decoy,0,-9.16078,-8.43,-2.43,-8.298022012114284
CC1CC[NH+]([C@@H](C)CNC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)CC1,C65479621_decoy,CP3A4,Decoy,0,-9.3286,-9.07,-3.71,-9.017612443627767
CCCCNC(=O)[C@H]1CC[C@H](C)[NH+](CC(=O)NC(=O)NC2CCCC2)C1,C66473855_decoy,CP3A4,Decoy,0,-8.75609,-8.17,-2.02,-7.666003158910709
Cc1cc(NC(=O)C(=O)NCC2([NH+](C)C)CCCC2)ccc1C(=O)NC(C)C,C66718577_decoy,CP3A4,Decoy,0,-8.76804,-9.41,-2.41,-8.791143056240385
CCCCNC(=O)NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1cc(F)cc(F)c1,C66836546_decoy,CP3A4,Decoy,0,-7.10087,-8.3,-3.55,-7.43614158481398
Cc1ccc2[nH+]c(CNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)cn2c1,C67233955_decoy,CP3A4,Decoy,0,-7.90917,-8.4,-2.83,-6.628617592633548
CS(=O)(=O)NCCNC(=O)NC[C@H]1CCC[NH+]1CC1CCCCC1,C67457157_decoy,CP3A4,Decoy,0,-7.90531,-6.78,-2.07,-7.281114342576877
CC(C)c1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,C43302625_decoy,CP3A4,Decoy,0,-7.19347,-9.14,-4.68,-7.012586969196102
CC1CC[NH+](C[C@@H](O)CNC(=O)Nc2ccc(-c3csnn3)cc2)CC1,C67549685_decoy,CP3A4,Decoy,0,-9.17397,-8.41,-3.12,-8.382193679878132
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)cc1,C08412484_decoy,CP3A4,Decoy,0,-9.62723,-0.67,-1.18,-4.217217848458586
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F,C02191803_decoy,CP3A4,Decoy,0,-9.66674,-10.35,-3.13,-9.07479049858761
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3c([nH]c4ccccc43)c2=O)cc1,C08923370_decoy,CP3A4,Decoy,0,-8.60007,-12.13,-4.13,-9.118340031247824
Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCC(=O)Nc3ccccc3)c1C2,C09116216_decoy,CP3A4,Decoy,0,-11.7879,-10.79,-3.91,-10.800238669320414
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(C)C)c(Br)c1,C10002794_decoy,CP3A4,Decoy,0,-9.58035,-9.24,-3.59,-8.356679204087895
Cc1cccc(OP(=O)(N/N=C/c2cc(Br)ccc2O)Oc2cccc(C)c2C)c1C,C12462921_decoy,CP3A4,Decoy,0,-9.1852,-9.55,-4.01,-8.198737318175542
CSc1ccc(C(c2c(C)nn(C)c2Nc2ccccc2)c2c(C)nn(C)c2Nc2ccccc2)cc1,C12623942_decoy,CP3A4,Decoy,0,-10.2755,-11.34,-4.71,-10.070134035932863
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)c1,C14470790_decoy,CP3A4,Decoy,0,-9.13685,-10.54,-1.77,-8.361345287955485
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)NCC(C)C)C(=O)N23)cc1,C15958439_decoy,CP3A4,Decoy,0,-9.6372,-12.1,-3.53,-9.570107047826127
Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1,C16284522_decoy,CP3A4,Decoy,0,-12.3239,-10.8,-1.72,-9.24588279517446
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1,C20157897_decoy,CP3A4,Decoy,0,-10.6883,-10.6,-4.56,-8.620040204127623
O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(Br)cc1,C20605317_decoy,CP3A4,Decoy,0,-8.56461,-10.15,-1.79,-7.924116769336215
CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccc(Cl)cc1,C02962946_decoy,CP3A4,Decoy,0,-10.9491,2.77,-2.04,-3.522431264808777
COc1cc([C@@H]2Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC,C20684020_decoy,CP3A4,Decoy,0,-11.6349,-9.21,-3.06,-8.735519544264678
CSc1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2N2CCCCCC2)c1,C20725575_decoy,CP3A4,Decoy,0,-12.3472,-10.51,-2.93,-10.76189433657135
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc1OCC,C20884061_decoy,CP3A4,Decoy,0,-10.7916,-9.1,-3.42,-9.954011539520003
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCC(C)C)cc2)ccc1OC(C)C,C21236857_decoy,CP3A4,Decoy,0,-11.2101,-10.63,-2.66,-9.294965048080131
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OCC(C)C)cc2)C3)ccc1OC(C)C,C21253769_decoy,CP3A4,Decoy,0,-10.3406,-10.77,-3.4,-9.62910063903386
CC(C)Oc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1,C21255229_decoy,CP3A4,Decoy,0,-10.196,-10.52,-3.32,-8.803916791934014
CCOc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(I)c1O,C30937442_decoy,CP3A4,Decoy,0,-9.43497,-9.23,-3.39,-8.550959991240523
Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1C,C32116734_decoy,CP3A4,Decoy,0,-9.45126,-10.58,-2.21,-7.478570289771661
CC(C)c1ccc(N2C(=O)/C(=C\NNC(=O)c3sc4ccccc4c3Cl)c3ccccc3C2=O)cc1,C33014797_decoy,CP3A4,Decoy,0,-10.6421,-10.83,-3.9,-9.554428059736072
O=C(C[C@@H]1S/C(=N\c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1,C08771304_decoy,CP3A4,Decoy,0,-9.50125,-11.01,-3.15,-9.668647057288618
C[C@@H]1CCCC[C@@H]1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1,C33762669_decoy,CP3A4,Decoy,0,-11.311,-11.69,-3.06,-10.42990928513264
Cc1ccc(C(C)C)c(OCc2nc(C(=O)NCCNC(=O)c3ccc(Br)cc3)cs2)c1,C34906009_decoy,CP3A4,Decoy,0,-10.8836,-9.96,-4.61,-7.989609426713109
Cc1cccc(NC(=O)[C@@H]2[C@H]3C(=O)N(C4CCC(C)CC4)[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)[C@]34C=C[C@H]2O4)c1,C35201745_decoy,CP3A4,Decoy,0,-11.6862,-12.32,-2.97,-10.224559772563364
CC[C@@H](C)[C@@H](NC(=O)CSc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1,C35300115_decoy,CP3A4,Decoy,0,-10.3872,-9.26,-3.5,-8.831917177479536
O=C(Nc1sc(NC(=O)c2cc(-c3ccc(F)c(F)c3)on2)nc1-c1ccccc1)c1ccccc1,C35671713_decoy,CP3A4,Decoy,0,-10.0282,-6.65,-3.58,-6.255290670714675
CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C)c1C,C02962753_decoy,CP3A4,Decoy,0,-8.17558,-8.68,-3.26,-7.517389020921225
COc1ccc(C(=O)N(c2ccccc2Cl)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(O)cc2)cc1,C36543675_decoy,CP3A4,Decoy,0,-9.60118,-9.91,-2.62,-9.637136430232534
COc1ccc2ccccc2c1[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)CO)c1ccccc1Cl,C36547735_decoy,CP3A4,Decoy,0,-9.21809,-9.57,-2.7,-9.77097253777097
COc1cc([C@H]2Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O,C36557273_decoy,CP3A4,Decoy,0,-8.37824,-7.51,-3.09,-6.291491409404832
COc1cc([C@@H]2Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O,C36557274_decoy,CP3A4,Decoy,0,-8.99982,11.94,-3.03,1.259821384367624
CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2c(OC)ccc4ccccc24)N3)cc1,C36557965_decoy,CP3A4,Decoy,0,-11.2698,-11.13,-2.97,-10.780621335073953
Cc1ccc(CN(C(=O)c2ccccc2Cl)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2cccc(O)c2)o1,C36602512_decoy,CP3A4,Decoy,0,-9.84858,-10.15,-2.56,-9.682835171821818
N#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2[C@H]1c1ccccc1Br,C38678966_decoy,CP3A4,Decoy,0,-10.3484,-9.59,-3.46,-9.630975011210534
CCOC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,C39152181_decoy,CP3A4,Decoy,0,-11.665,-10.17,-2.67,-9.636633882916406
CNC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(Br)c3)o2)sc2c1CCCC2,C39992755_decoy,CP3A4,Decoy,0,-10.8183,-9.55,-3.36,-10.94100309097388
Cc1c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)oc2ccc(Br)cc12,C40037935_decoy,CP3A4,Decoy,0,-10.673,-9.19,-3.4,-10.041325038993662
CCCCOc1cccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)c1,C39914849_decoy,CP3A4,Decoy,0,-10.1494,-11.0,-2.36,-9.20772439211223
Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)Nc4ccccc4Br)c(C)c32)cc1,C40815262_decoy,CP3A4,Decoy,0,-10.8355,-10.35,-4.55,-9.026134144780748
CCOc1cc(/C=N/NC(=O)CCCOc2ccc(C)cc2Br)cc(Br)c1O,C40951279_decoy,CP3A4,Decoy,0,-9.59391,-9.63,-2.2,-8.932161933188084
CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1,C09846897_decoy,CP3A4,Decoy,0,-7.80127,-12.88,-4.05,-8.617337275261173
COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1,C08387669_decoy,CP3A4,Decoy,0,-11.5488,-11.05,-1.64,-9.489647479770342
O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F,C01802743_decoy,CP3A4,Decoy,0,-9.22317,-8.88,-2.27,-7.42725815984292
Cc1ccc(CSc2nnc(N/N=C/c3ccccc3OCc3cccc(Br)c3)[nH]2)cc1,C59019320_decoy,CP3A4,Decoy,0,-9.13821,-8.52,-2.26,-7.698235633481627
C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21,C13139109_decoy,CP3A4,Decoy,0,-10.7674,-10.83,-2.45,-9.042404911631394
Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4S/C(=N\c5ccc(Cl)cc5)NC4=O)cc3)sc2c1,C03435795_decoy,CP3A4,Decoy,0,-11.499,4.28,-1.72,-2.773730957822878
CCCOc1ccc(C(=O)NC(=S)/N=c2\[nH]c(-c3ccc(OC)c(Br)c3)cs2)cc1,C02605632_decoy,CP3A4,Decoy,0,-12.1136,-7.52,-2.86,-8.538244707092801
CCC(=O)N1N=C([C@H]2C(=O)[NH+]=c3ccc(C)cc3=C2c2ccccc2)C[C@@H]1c1ccc([NH+](CC)CC)cc1,C64365254_decoy,CP3A4,Decoy,0,-10.6715,11.41,-3.15,0.3611567455300042
Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)c(=O)n(-c2ccccc2)n1C,C01124688_decoy,CP3A4,Decoy,0,-11.6611,4.15,-3.91,-3.559006185913085
CN(C)c1ccc(NC(=O)[C@@H]([C@@H]2CC=CCC2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1,C01419009_decoy,CP3A4,Decoy,0,-10.6334,-11.02,-2.33,-10.853757215851548
CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2OC)cc(OCC)c1OCC,C08788780_decoy,CP3A4,Decoy,0,-10.2803,-8.69,-2.09,-9.477273440861724
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(SC)cc3)n2-c2ccccc2)cc1OC,C01794006_decoy,CP3A4,Decoy,0,-12.3518,-8.43,-2.27,-9.114973509517515
COC(=O)c1sc(NC(=O)COc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)ccc3c2=O)nc1C,C01908277_decoy,CP3A4,Decoy,0,-11.1168,-9.98,-3.52,-10.76089927947325
CCCCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c(Cl)cc12,C09034013_decoy,CP3A4,Decoy,0,-10.4184,-9.75,-3.21,-9.239148818469458
CCOC(=O)c1c(NC(=O)[C@H](C)Oc2coc(CN3CCCc4ccccc43)cc2=O)sc2c1CCC2,C09286439_decoy,CP3A4,Decoy,0,-11.4197,-10.36,-2.29,-10.781889159004436
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1OC,C01826887_decoy,CP3A4,Decoy,0,-7.49581,-9.21,-2.15,-7.317891687844713
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(SC)cc3)n2-c2ccc(OC)cc2)cc1,C02356450_decoy,CP3A4,Decoy,0,-12.3673,-7.87,-3.56,-9.28250109298938
CC(C)OC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)sc2c1CCCC2,C09775332_decoy,CP3A4,Decoy,0,-9.07769,-10.63,-3.12,-8.323465425686615
COc1ccc([C@@H]2[C@H](C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,C09841622_decoy,CP3A4,Decoy,0,-10.3278,-8.47,-4.12,-2.922836758890913
CCOC(=O)N1CCc2c(sc(/N=C/c3ccc(N(C)C)cc3)c2C(=O)Nc2ccc(OCC)cc2)C1,C09907631_decoy,CP3A4,Decoy,0,-10.8633,-9.78,-4.47,-9.732408285194142
Cc1ccc(SC[C@@H](C)Cn2c(N3CCN(c4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,C10249453_decoy,CP3A4,Decoy,0,-10.1887,-9.4,-4.2,-9.458990072724006
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4ccccc4s3)cc2)cc1,C10527053_decoy,CP3A4,Decoy,0,-9.44541,-9.36,-3.52,-9.336704407902694
CCCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)ccc12,C11866693_decoy,CP3A4,Decoy,0,-10.4575,-10.73,-2.48,-10.992646753829728
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=O)cc1,C12285250_decoy,CP3A4,Decoy,0,-8.88052,-9.85,-4.08,-7.616120575476178
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)cc3)nnc2-c2ccc(Cl)cc2)cc1,C01818061_decoy,CP3A4,Decoy,0,-10.8656,-8.59,-2.48,-9.649888768880686
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2C)c1,C12483873_decoy,CP3A4,Decoy,0,-9.80783,-10.53,-3.77,-9.707761200459291
COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)sc(C)c1C,C13117875_decoy,CP3A4,Decoy,0,-11.6667,-9.1,-4.09,-10.413001241634724
CCOC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)nc1C,C02360843_decoy,CP3A4,Decoy,0,-13.177,-9.16,-3.36,-10.179565826416558
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3cccnc3)c(=O)[nH]c2c1,C19973193_decoy,CP3A4,Decoy,0,-10.6314,-10.88,-5.53,-10.902831548917836
Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3cccnc3)c(=O)[nH]c2cc1C,C19973230_decoy,CP3A4,Decoy,0,-10.3959,-10.55,-4.4,-10.674219012920938
Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2cc1C,C19973244_decoy,CP3A4,Decoy,0,-10.7921,-1.76,-2.48,-6.165808001923355
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3cccnc3)cc2c1,C20082427_decoy,CP3A4,Decoy,0,-10.2591,-11.74,-4.09,-10.54458289238771
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(F)cc1,C20083186_decoy,CP3A4,Decoy,0,-10.4151,-1.71,-4.02,-4.469257606571616
Cc1c(Cl)cccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1,C20234621_decoy,CP3A4,Decoy,0,-8.35886,-10.12,-2.26,-7.8051401805775775
CCOC(=O)c1sc2c(c1C)c(=O)n(Cc1cc(C)ccc1C)c(=O)n2CC(=O)Nc1ccc(C)cc1,C34776218_decoy,CP3A4,Decoy,0,-10.079,-9.91,-5.43,-9.934707371323084
COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@@H]2C1,C35894781_decoy,CP3A4,Decoy,0,-10.2324,-9.54,-2.83,-8.95632230655783
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)CC2)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1,C36005239_decoy,CP3A4,Decoy,0,-10.7727,-9.53,-3.64,-9.077340137348408
CCCCNC(=O)[C@H](c1c(OC)ccc2ccccc12)N(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1,C36491045_decoy,CP3A4,Decoy,0,-8.86734,-9.67,-3.64,-8.948496056382584
COc1cccc([C@@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)N(Cc2ccc(C)o2)C(=O)CCl)c1,C36599939_decoy,CP3A4,Decoy,0,-9.2564,-9.79,-2.05,-8.917638133978748
Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NC(C)(C)C)c2c(Cl)cccc2Cl)o1,C36603102_decoy,CP3A4,Decoy,0,-8.90317,-9.79,-4.24,-9.567641712918318
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CC[C@@H](C)C2,C36633029_decoy,CP3A4,Decoy,0,-10.0035,-8.76,-2.78,-8.625380343783917
COc1ccccc1[C@H]1SCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2c1c(C(C)(C)C)nn2C(C)(C)C,C37427909_decoy,CP3A4,Decoy,0,-10.2063,-9.16,-4.78,-9.580533330823052
Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,C12526684_decoy,CP3A4,Decoy,0,-10.2135,-10.16,-3.94,-9.225748064365924
CCc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2Cl)cc1,C08614118_decoy,CP3A4,Decoy,0,-11.0173,-11.03,-2.45,-10.75717187808034
CN(C)c1cccc([C@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccc(S(C)(=O)=O)cc2)c1,C39196136_decoy,CP3A4,Decoy,0,-10.1002,-9.07,-4.07,-9.479972828156916
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2,C40987545_decoy,CP3A4,Decoy,0,-9.04666,-9.41,-2.66,-9.094225168407188
CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C,C43506281_decoy,CP3A4,Decoy,0,-10.2602,-10.73,-2.38,-13.6098678688322
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C01375266_decoy,CP3A4,Decoy,0,-10.4246,-11.17,-3.99,-10.970549998760347
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C01375278_decoy,CP3A4,Decoy,0,-10.1078,-9.62,-2.1,-10.236088093662277
Cc1ccc(Cc2nnc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](c5ccccc5)CC4=O)c3)s2)cc1,C01421301_decoy,CP3A4,Decoy,0,-11.2881,-12.32,-3.52,-10.373915511429509
[H]/N=C1C(=C/c2cc(Cl)c(OCCOc3ccccc3C)c(OC)c2)/C(=O)N=C2SC(CCCC)=NN2/1,C08915990_decoy,CP3A4,Decoy,0,-8.59879,-8.9,-1.79,-7.933582063530102
Cc1cc(SCCOC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1NC(=O)c1ccccc1,C57318330_decoy,CP3A4,Decoy,0,-11.2428,-8.94,-2.86,-9.266486150374975
Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N(Cc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c2c1,C57530954_decoy,CP3A4,Decoy,0,-10.7964,-14.49,-2.34,-11.608773015098384
Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)Cc3ccco3)c(=O)[nH]c2cc1C,C57608791_decoy,CP3A4,Decoy,0,-10.3955,-11.09,-4.81,-10.840802243964092
Cc1cc2nc(-c3cc(NC(=O)COc4ccccc4)ccc3OC(=O)COc3ccccc3)oc2cc1C,C59364384_decoy,CP3A4,Decoy,0,-10.1165,-9.93,-3.93,-8.264498987544702
CC[C@H](C)OC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1,C13403306_decoy,CP3A4,Decoy,0,-11.3235,-9.14,-1.91,-9.263619749271784
[H]/N=C1C(=C/c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1,C27549886_decoy,CP3A4,Decoy,0,-10.957,-8.79,-2.68,-8.540449801399921
COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cc(OC)c(OC)cc3OC)sc3c2CC[C@H](C)C3)cc1,C15945896_decoy,CP3A4,Decoy,0,-9.20823,-8.3,-3.66,-7.77231352044021
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1,C08442676_decoy,CP3A4,Decoy,0,-10.9808,-8.86,-2.13,-7.986469578445777
Cc1c(NC(=O)C[NH+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,C09388376_decoy,CP3A4,Decoy,0,-9.05723,-10.95,-3.58,-9.16902760291009
C[NH+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F,C09493643_decoy,CP3A4,Decoy,0,-9.26245,-8.87,-3.75,-8.82008296481641
Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)[NH+]2CCOCC2)o1,C09467963_decoy,CP3A4,Decoy,0,-10.3014,-9.64,-2.45,-10.619454680590612
CC(C)C[NH+]1CCC(CNC(=O)c2cc(NC(=O)[C@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)CC1,C11788016_decoy,CP3A4,Decoy,0,-11.5761,-9.89,-2.04,-12.03477376174001
CCOC(=O)[C@]1(CCSC)[NH2+][C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21,C12497424_decoy,CP3A4,Decoy,0,-10.8725,-8.64,-2.8,-8.62430177590863
COc1cc2c(c(OC)c1OC)-c1ccc(NCC[NH+]3CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2,C12655760_decoy,CP3A4,Decoy,0,-10.0127,-10.97,-3.58,-10.330549375271838
CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1,C12710011_decoy,CP3A4,Decoy,0,-9.73785,-9.96,-3.71,-9.396381177816698
[NH2+]=C(NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1)c1cccnc1,C01040677_decoy,CP3A4,Decoy,0,-10.9692,-10.44,-5.27,-9.684197781555644
Cc1c(C(=O)NC2CCCCC2)c(C)n2cnn(CC(=O)NCCC[NH+]3C[C@H](C)C[C@H](C)C3)c(=O)c12,C20388310_decoy,CP3A4,Decoy,0,-9.16798,-11.0,-4.81,-8.842119914982186
CC(C)[NH+](CCCNC(=O)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1,C20618100_decoy,CP3A4,Decoy,0,-11.1941,-9.69,-3.91,-8.904758022423131
Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,C22616351_decoy,CP3A4,Decoy,0,-9.54373,12.66,-4.77,1.0290474293465752
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CC[NH+](C)CC3)ccc21,C22735157_decoy,CP3A4,Decoy,0,-10.7418,-9.74,-2.77,-9.22438385387373
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3cccs3)no2)C1,C31056974_decoy,CP3A4,Decoy,0,-10.7334,-9.01,-2.51,-9.99428895893751
Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCCC[C@H]4C)cc3)s2)c1,C33031859_decoy,CP3A4,Decoy,0,-10.6135,-9.18,-5.05,-8.000628403362336
C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1,C33032938_decoy,CP3A4,Decoy,0,-10.338,-8.47,-3.42,-8.663811582181388
O=C(NCC[NH+]1CCCCCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,C33114331_decoy,CP3A4,Decoy,0,-11.4085,-9.1,-2.82,-9.409604074023914
Cc1cc(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1,C22809388_decoy,CP3A4,Decoy,0,-10.878,-9.74,-2.75,-10.573034657024914
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3[nH+]c4ccccc4nc32)c1OC,C02398073_decoy,CP3A4,Decoy,0,-8.37366,-9.05,-3.71,-7.778570174671035
O=C(COc1cccc([N+](=O)[O-])c1)NNC1=c2cc(Br)cc(Br)c2=[NH+]C1=O,C20074122_decoy,CP3A4,Decoy,0,-8.13225,-7.55,-2.89,-6.906435058913739
Cc1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)Nc4ccccc4C(=O)NCc4ccco4)C3)n2)cc1,C38890345_decoy,CP3A4,Decoy,0,-8.72003,-10.55,-2.8,-8.241715080742747
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(N2CC[NH2+][C@H](S(=O)(=O)Oc3ccccc3)C2)c1,C39481022_decoy,CP3A4,Decoy,0,-9.80342,-12.6,-2.33,-10.118233338222096
CCOc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39652763_decoy,CP3A4,Decoy,0,-10.9206,-10.2,-3.96,-12.843600810563531
O=C(NCCSCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39658648_decoy,CP3A4,Decoy,0,-10.9642,-10.06,-3.18,-9.00399576174164
COc1ccc(CNC(=O)[C@@H]2CN(C(=O)c3csc4ccccc34)CC23CC[NH2+]CC3)c(OC)c1,C39661628_decoy,CP3A4,Decoy,0,-10.4425,-9.94,-2.1,-10.230307456475328
CCOc1ccc(C(=O)N2C[C@H](C(=O)NC[C@@H](C)Oc3ccc(OC)cc3)C3(CC[NH2+]CC3)C2)cc1,C39665605_decoy,CP3A4,Decoy,0,-9.34235,-9.89,-3.9,-8.928856403952867
CCOc1ccc(C(=O)N2C[C@@H](C(=O)NC[C@H](C)Oc3ccc(OC)cc3)C3(CC[NH2+]CC3)C2)cc1,C39665612_decoy,CP3A4,Decoy,0,-10.3846,-9.16,-3.98,-9.242637003400471
COc1ccc(O[C@@H](C)CNC(=O)[C@H]2CN(C(=O)c3c(F)ccc(C)c3F)CC23CC[NH2+]CC3)cc1,C39665698_decoy,CP3A4,Decoy,0,-8.6402,-10.64,-2.12,-8.625257981069293
COc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3csc4ccccc34)CC23CC[NH2+]CC3)cc1,C39665804_decoy,CP3A4,Decoy,0,-11.1088,-10.82,-3.45,-9.725396162053968
COc1cc(OC)cc(C(=O)N2C[C@@H](C(=O)NC[C@H](C)Oc3ccc(C)cc3)C3(CC[NH2+]CC3)C2)c1,C39665928_decoy,CP3A4,Decoy,0,-10.3563,-9.4,-3.56,-9.858050905809623
COc1cc(OC)cc(C(=O)N2C[C@H](C(=O)NC[C@@H](C)Oc3ccc(C)cc3)C3(CC[NH2+]CC3)C2)c1,C39665931_decoy,CP3A4,Decoy,0,-9.71585,-9.18,-2.86,-8.344547930953734
COc1ccc(C(=O)N2C[C@H](C(=O)NC[C@@H](C)Oc3ccc(C)cc3)C3(CC[NH2+]CC3)C2)c(OC)c1,C39666007_decoy,CP3A4,Decoy,0,-9.00028,-9.11,-3.96,-8.655652716177379
COc1ccc(OC)c(C(=O)N2C[C@@H](C(=O)NC[C@H](C)Oc3ccc(C)cc3)C3(CC[NH2+]CC3)C2)c1,C39666208_decoy,CP3A4,Decoy,0,-9.56502,-9.24,-4.54,-9.050149311513602
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)C3(CC[NH2+]CC3)C2)cc1F,C39672873_decoy,CP3A4,Decoy,0,-10.759,-11.3,-1.68,-10.219991552437488
CC1=C([C@@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4F)o3)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674508_decoy,CP3A4,Decoy,0,-9.61292,-10.94,-3.61,-9.062848860692606
CC1=C([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4F)o3)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674510_decoy,CP3A4,Decoy,0,-10.2554,-10.75,-4.48,-13.093214924079874
CCOc1ccc(C(=O)N2C[C@H](C(=O)N[C@@H](C)CCc3ccc(OC)cc3)C3(CC[NH2+]CC3)C2)cc1,C39675238_decoy,CP3A4,Decoy,0,-10.1728,-10.36,-2.76,-9.882738264450646
COc1ccc(CC[C@@H](C)NC(=O)[C@H]2CN(C(=O)c3ccc(OC)cc3OC)CC23CC[NH2+]CC3)cc1,C39675253_decoy,CP3A4,Decoy,0,-9.3775,-9.69,-2.6,-8.731050564936469
COc1ccc(CC[C@@H](C)NC(=O)[C@H]2CN(C(=O)c3csc(Cl)c3OC)CC23CC[NH2+]CC3)cc1,C39675409_decoy,CP3A4,Decoy,0,-10.5802,-9.16,-4.72,-10.048665342211768
COc1ccc(OC)c(CNC(=O)[C@H]2CN(C(=O)c3csc4ccccc34)CC23CC[NH2+]CC3)c1,C39683082_decoy,CP3A4,Decoy,0,-10.3822,-9.2,-3.48,-10.018047053914367
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C[C@@H](C(=O)N[C@@H](C)C(C)(C)C)C2(CC[NH2+]CC2)C1,C39684472_decoy,CP3A4,Decoy,0,-10.5447,-9.2,-1.67,-9.587603292895835
CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@H](c3ccc(N(C)C)cc3)[NH+]3CCCC3)cc21,C49504547_decoy,CP3A4,Decoy,0,-9.50023,-9.75,-3.74,-7.509121014240224
Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1N1CCCC1=O,C49508637_decoy,CP3A4,Decoy,0,-10.7296,-10.68,-3.34,-9.38109053671089
COc1ccc(/C(C)=N/NC(=[NH2+])S[C@H]2CC(=O)N(c3ccccc3F)C2=O)cc1Br,C59489364_decoy,CP3A4,Decoy,0,-8.9895,-8.77,-2.28,-8.023334684301474
COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2ccc(Cl)cc21,C63383754_decoy,CP3A4,Decoy,0,-10.0214,3.23,-3.56,-2.8933779041931307
Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC1=O)C[NH+]=2,C63393534_decoy,CP3A4,Decoy,0,-10.1258,-9.85,-3.81,-11.247866192401352
C[C@@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C[C@@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1,C63403983_decoy,CP3A4,Decoy,0,-9.92589,-9.9,-1.85,-8.237535450512555
COC(=O)CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(/C)NCCC1=c2cc(OC)ccc2=[NH+]C1,C63110565_decoy,CP3A4,Decoy,0,-9.88956,-10.6,-2.15,-9.371988630623504
O=C(NCCC1=c2ccccc2=[NH+]C1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1,C63694457_decoy,CP3A4,Decoy,0,-9.59079,-9.64,-3.33,-8.043482265661305
Cc1ccc2c(c1)=C(CCNC(=O)[C@@H]1CCCN([C@@H]3Nn4c(nc5c(c4=O)CCCC5)S3)C1)C[NH+]=2,C63743226_decoy,CP3A4,Decoy,0,-11.6794,-11.11,-4.06,-9.654846898435556
O=CC1=CCC[C@@H]2CC[C@H]1[NH2+]2,C05134512_decoy,CP3A4,Decoy,0,-4.8856,-5.18,-1.4,-3.0806084198311106
C[C@@H]1C[NH2+]C[C@H](C)N1C#N,C15446045_decoy,CP3A4,Decoy,0,-4.30173,-4.65,-0.96,-2.393408031826708
OC[C@H]1CCC[NH+]2CCCC[C@H]12,C00031166_decoy,CP3A4,Decoy,0,-4.97057,-6.29,-1.5,-3.4715825295308007
C[C@@H]1C[C@H](O)CC[NH2+]1,C00033576_decoy,CP3A4,Decoy,0,-4.02657,-4.02,-0.89,-1.9018132174578668
CC[NH+]1[C@@H]2CC[C@H]1CC(O)C2,C00336723_decoy,CP3A4,Decoy,0,-4.70018,-5.12,-1.05,-3.062574253839009
C[C@@H]1C[NH2+]C[C@H](C)O1,C00388171_decoy,CP3A4,Decoy,0,-4.49751,-3.41,-1.93,-1.6385156446177582
C[C@@H]1C[C@H](O)[C@@H](C)[NH+](C)C1,C02570293_decoy,CP3A4,Decoy,0,-4.3091,-4.97,-4.1,-2.1242112403980733
O=S1(=O)CC[C@@H]([NH2+]C2CC2)C1,C04206259_decoy,CP3A4,Decoy,0,-5.01873,-4.75,-2.2,-3.582156014217676
OC[C@H]1CC[NH2+]C1,C04992749_decoy,CP3A4,Decoy,0,-4.98553,-3.81,-2.05,-2.200139858043688
C[C@@H]1C[NH2+][C@H]2CCC[C@@H]2O1,C18504277_decoy,CP3A4,Decoy,0,-5.16041,-4.58,-0.88,-1.976066277820348
C[C@@H]1C[NH2+]C[C@@H](C)N1C1CC1,C19801200_decoy,CP3A4,Decoy,0,-5.07657,-4.72,-1.72,-3.122210016111012
CC1=NCC[NH2+][C@H](C)C1,C19911592_decoy,CP3A4,Decoy,0,-4.82459,-4.36,-0.85,-1.8179336691506849
C1N[C@H]2C[NH2+]C[C@H]12,C23473079_decoy,CP3A4,Decoy,0,-4.33139,-2.94,-2.53,-1.470195226990521
C[NH+]1CC(O)C1,C34161146_decoy,CP3A4,Decoy,0,-3.84557,-3.12,-2.26,-1.6544111505300387
C1=C[C@H]2NCCC[NH+]2CCC1,C34454393_decoy,CP3A4,Decoy,0,-5.11676,-5.0,-0.78,-2.6460102776081804
CC1(C)CSC(NC2CC2)=[NH+]1,C35287146_decoy,CP3A4,Decoy,0,-6.37952,-4.43,-2.04,-3.331459623577476
CC[C@H]1CSC(NC)=[NH+]1,C35294234_decoy,CP3A4,Decoy,0,-5.41575,-4.14,-2.41,-3.134054032738299
C[C@H]1CCC[NH+]1[C@@H]1CCC[C@@H]1O,C37911911_decoy,CP3A4,Decoy,0,-5.18772,-4.92,-2.32,-3.22783404827869
O=N/C=C1/C=[NH+]C=CN1,C17423937_decoy,CP3A4,Decoy,0,-2.91172,-4.23,-0.65,-2.072431267144779
C[C@@H]1C=CC=[NH+]/C1=N\O,C39050902_decoy,CP3A4,Decoy,0,-3.77613,-5.04,-2.44,-2.1319364671380763
C1=N[C@H]2CNC=[NH+]C2=C1,C39052800_decoy,CP3A4,Decoy,0,-5.0606,-3.88,-1.26,-1.4876240644077685
C1C[NH+]2CC3(CC3)N[C@@H]12,C39073780_decoy,CP3A4,Decoy,0,-4.59592,-4.12,-2.88,-1.7232947690860452
C[NH+]1CCC2(CC1)CN2,C39077497_decoy,CP3A4,Decoy,0,-4.39552,-3.9,-1.38,-2.0161805274394533
NC1=[NH+]CC[C@@H]1Br,C39088983_decoy,CP3A4,Decoy,0,-4.43198,-3.92,-3.35,-1.9310649942698457
C1C[C@]2(CCC3(CC3)C2)N[NH2+]1,C39133774_decoy,CP3A4,Decoy,0,-5.16998,-5.58,-0.4,-2.2889117727429
C/C=C\[C@H]1COCC(C)(C)[NH2+]1,C39136780_decoy,CP3A4,Decoy,0,-5.41423,-5.33,-0.96,-2.853103513818241
C[NH2+][C@@H](C)C1=C[C@H]2C=CC=CC2=N1,C39937241_decoy,CP3A4,Decoy,0,-5.71139,-5.27,,99.0
CSC1=[NH+][C@H](C)CN1,C38892399_decoy,CP3A4,Decoy,0,-4.96695,-3.26,-3.69,-2.1095926758591728
O[C@H]1CCCC[C@@]12[NH2+]CCS2,C43827799_decoy,CP3A4,Decoy,0,-5.54721,-4.74,-2.74,-2.383317234985731
C[C@H]1CC[C@@H](O)[C@H]([NH+](C)C)C1,C44122156_decoy,CP3A4,Decoy,0,-4.92477,-4.32,-1.89,-2.818916512534259
Nc1cccc2c1=[NH+]CC=2,C44710224_decoy,CP3A4,Decoy,0,-3.74792,-6.16,-1.16,-2.541957293886711
c1nc2n[nH+]cc2c2[nH]occ12,C45814167_decoy,CP3A4,Decoy,0,-3.80918,-5.87,-1.71,-2.013930521572747
C[NH2+]C[C@@H]1CCC=CO1,C50267080_decoy,CP3A4,Decoy,0,-4.32099,-3.45,-1.72,-2.646737855564933
CC1(C)[NH2+]CC[C@H]1[C@@H]1CCOC1,C51954760_decoy,CP3A4,Decoy,0,-4.85955,-5.11,-0.63,-3.079064297727212
C1C[C@@H](C2CCOCC2)C[NH2+]1,C52179806_decoy,CP3A4,Decoy,0,-5.35908,-4.5,-0.12,-3.112972960237112
C[C@@H]1CSC(N[C@@H]2C[C@H]2C)=[NH+]1,C52294006_decoy,CP3A4,Decoy,0,-5.56583,-4.29,-1.92,-3.183728830904068
N#C/[NH+]=C1/NCCS1,C14982514_decoy,CP3A4,Decoy,0,-5.49811,-3.76,-0.92,-1.783680615730718
C[NH+]1CCCC[C@H]1CNC#N,C52832885_decoy,CP3A4,Decoy,0,-4.72937,-4.89,-2.27,-3.6964898347732897
NC1=[NH+]CCCC1,C12363336_decoy,CP3A4,Decoy,0,-3.88916,-3.81,-0.97,-1.2983227957886383
Cn1nnnc1SC1C[NH2+]C1,C54931771_decoy,CP3A4,Decoy,0,-5.18422,-4.34,-2.33,-2.343319723984687
CC[C@@H]1CN[C@H](C)C[NH2+]1,C56960484_decoy,CP3A4,Decoy,0,-4.87962,-3.87,-1.64,-2.4789011237739165
C[C@@H]1CN(C)[C@H](C)C[C@@H]1[NH3+],C36907423_decoy,CP3A4,Decoy,0,-5.25471,-4.58,-0.83,-2.289972326221677
C[C@@H]1CCC[NH+]1N,C39118036_decoy,CP3A4,Decoy,0,-4.00636,-3.78,-2.71,-1.5376616735810065
C1C[C@@H]([NH+]2C[C@@H]3CC[C@H]2C3)CN1,C51783277_decoy,CP3A4,Decoy,0,-5.29633,-4.89,-3.22,-3.18951854634945
CC[C@@]1(O)CC[NH+](C2CC2)C1,C61988411_decoy,CP3A4,Decoy,0,-4.90325,-4.24,-1.79,-3.105086082748945
CC(=[NH2+])N(C)C,C62987097_decoy,CP3A4,Decoy,0,-3.21943,-2.79,-0.85,-1.829453380453354
c1nc2no[nH]c-2[nH+]1,C40175433_decoy,CP3A4,Decoy,0,-4.78099,-4.67,-1.66,-1.9668368958208589
O=C([O-])C1[NH+]=c2ccccc2=[NH+]1,C39698340_decoy,CP3A4,Decoy,0,-3.24347,-4.96,-2.26,-2.359297101831427
C1CC2=C(C[NH2+]1)[C@@H](C1CC1)N=N2,C65536919_decoy,CP3A4,Decoy,0,-5.34647,-5.94,-1.43,-2.862692865853884
O=Cc1nc2c(s1)C[NH2+]CC2,C66347482_decoy,CP3A4,Decoy,0,-4.65593,-4.24,-0.87,-3.1793341734163367
C=CC[C@@]1(C2=C(C)C(=O)c3ccccc32)CCCS1,C01638677_decoy,CP3A4,Decoy,0,-6.0476,-7.55,-1.64,-5.671727877750609
Cc1ccc(/N=C/c2ccccc2Br)cc1,C03106549_decoy,CP3A4,Decoy,0,-6.42521,-7.21,-1.66,-4.720861333852089
CC[C@]1(C)CCC2=C1CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@H]21,C06168378_decoy,CP3A4,Decoy,0,-8.32761,-8.44,-1.55,-5.367590963656375
O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccccc1,C06338065_decoy,CP3A4,Decoy,0,-6.358,-7.75,-1.73,-5.55611080791486
Cc1ccsc1/C=C/C(=O)c1ccc(Cl)s1,C07741661_decoy,CP3A4,Decoy,0,-8.32015,-5.99,-4.1,-4.99668455898843
C1=C(c2ccccc2)C(c2ccccc2)(c2ccccc2)OC1,C01712939_decoy,CP3A4,Decoy,0,-7.22878,-8.44,-1.91,-6.663189740254261
Fc1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1,C08783017_decoy,CP3A4,Decoy,0,-7.05973,-8.72,-1.26,-4.864053626676854
Cc1cc2nc(Cl)c(CCCl)cc2cc1Cl,C11985679_decoy,CP3A4,Decoy,0,-7.30666,-6.93,-2.0,-4.968824739229769
Cl[C@@H]1CCC[C@H]1Sc1nc2ccccc2s1,C15079737_decoy,CP3A4,Decoy,0,-8.11617,-5.75,-1.62,-4.903223668356991
Cc1ccc([C@H]2C[C@@H]2C(=O)c2ccc(F)c(C)c2)cc1,C16739335_decoy,CP3A4,Decoy,0,-6.78806,-7.91,-4.95,-5.752588289839589
Cc1cccc([C@H]2C[C@@H]2C(=O)c2ccc(F)c(C)c2)c1,C16745363_decoy,CP3A4,Decoy,0,-7.12982,-8.63,-3.34,-5.941765458860654
Ic1ccc(OC2CCCC2)cc1,C34537805_decoy,CP3A4,Decoy,0,-6.41613,-5.19,-0.83,-4.503637031233838
C[C@H]1C[C@H]1C(=O)c1ccc(I)cc1,C34976620_decoy,CP3A4,Decoy,0,-6.43765,-6.56,-0.52,-4.81650943702271
N#Cc1ccc(Sc2ccc(Br)cc2)cc1,C36961452_decoy,CP3A4,Decoy,0,-7.50341,-6.17,-4.37,-5.613307738007232
CC(C)N(C)c1cc(Br)ccc1CCl,C36985551_decoy,CP3A4,Decoy,0,-6.47211,-5.88,-2.93,-5.0171056519216695
N#C[C@H]1CCCC[C@H]1Sc1ccc(Br)cc1,C37156647_decoy,CP3A4,Decoy,0,-7.88281,-6.77,-1.61,-6.595163887078968
N#C[C@@H]1CCC[C@@H]1Sc1ccc(Br)cc1,C37156701_decoy,CP3A4,Decoy,0,-7.22512,-6.72,-1.8,-5.509475034210275
Cc1ccc2nc(C(F)(F)F)cc(Br)c2c1,C38537269_decoy,CP3A4,Decoy,0,-5.70157,-7.34,-3.52,-4.336852962643543
C[C@@H]1C(=O)C[C@@H](c2ccccc2)S[C@H]1c1ccccc1,C33945310_decoy,CP3A4,Decoy,0,-7.41181,-8.02,-4.38,-5.533369025676336
CS[C@H]1CCC[C@]2(CCC[C@H](Cl)C2)N1SC,C39522230_decoy,CP3A4,Decoy,0,-7.53451,-6.12,-0.49,-4.855041852960341
COc1cc(F)c([C@@H](Cl)c2cccs2)c(F)c1,C40265183_decoy,CP3A4,Decoy,0,-6.84618,-6.4,-2.67,-4.807229935199962
Cc1ccc([C@@H](Cl)c2ccc3c(c2)C[C@H](C)O3)s1,C40275822_decoy,CP3A4,Decoy,0,-7.85228,-7.0,-3.35,-5.3480632094363445
COc1cc(F)c([C@@H](Br)[C@H]2C[C@H]2C)c(F)c1,C40278333_decoy,CP3A4,Decoy,0,-6.27633,-5.96,-2.44,-4.846805863525871
Br[C@@H](c1ccco1)c1csc2ccccc12,C40285283_decoy,CP3A4,Decoy,0,-7.17589,-6.24,-2.62,-5.184063021980697
ClCCc1csc(-c2ccc(Br)cc2)n1,C41516459_decoy,CP3A4,Decoy,0,-8.5054,-5.74,-3.51,-5.190486736880658
Fc1cc(Br)ccc1CSc1nccs1,C42374123_decoy,CP3A4,Decoy,0,-8.08684,-5.58,-2.35,-4.949801071856911
Cc1ccsc1C(=O)c1cc(F)ccc1Br,C42728571_decoy,CP3A4,Decoy,0,-6.89101,-7.08,-2.39,-4.937727501957268
Cc1cc(F)cc(C(=O)c2cccc(Br)c2)c1,C43210181_decoy,CP3A4,Decoy,0,-6.30328,-7.16,-2.39,-5.047224947757789
C[C@@H]1CCCC[C@H]1OCc1cc(Br)cs1,C43687560_decoy,CP3A4,Decoy,0,-7.64781,-5.89,-3.17,-4.452520850021062
CC/C(C#N)=C(\Cl)c1ccc(Br)cc1C,C44273037_decoy,CP3A4,Decoy,0,-6.68337,-6.06,-2.69,-4.831132908333975
Cc1cc(N2CCc3sccc3C2)ccc1CCl,C50584596_decoy,CP3A4,Decoy,0,-7.13891,-6.26,-0.79,-5.043890747253129
Cl[C@@H](c1ccc(Br)s1)[C@H]1CCCCO1,C50972733_decoy,CP3A4,Decoy,0,-7.47052,-6.31,-1.24,-4.260844194366579
Cc1ccc([C@@H](Br)[C@@H]2CCCCO2)c(C)c1,C50972878_decoy,CP3A4,Decoy,0,-6.80594,-5.94,-1.38,-4.756865087667557
C[C@H]1CC[C@@H](Br)[C@H](CC2CCOCC2)C1,C52175376_decoy,CP3A4,Decoy,0,-7.12843,-5.83,-1.04,-5.152246678017935
Cc1ccc(/C(Cl)=C(/C#N)c2cccs2)cc1C,C52901798_decoy,CP3A4,Decoy,0,-7.87494,-7.97,-2.02,-5.577797413581291
Br[C@H]1c2ccccc2CC[C@@H]1C[C@@H]1CCCO1,C53339113_decoy,CP3A4,Decoy,0,-6.93216,-7.68,-0.93,-5.226848208789163
O=C(Cc1cc(Br)cs1)C1CCCCC1,C53765911_decoy,CP3A4,Decoy,0,-7.74392,-6.31,-1.23,-6.158656819305199
Cc1ccccc1-c1sc(Br)nc1C,C57555992_decoy,CP3A4,Decoy,0,-6.95677,-6.29,-1.77,-4.293713218463392
O=C(/C=C/c1ccccc1)c1ccc(F)c(Br)c1,C25889890_decoy,CP3A4,Decoy,0,-6.30617,-7.16,-1.98,-5.087231137818034
Brc1ccc(SCC2CCCC2)nc1,C58519095_decoy,CP3A4,Decoy,0,-7.26425,-5.82,-2.99,-4.501061619604043
Cc1cccc(/N=C/c2ccc(Br)cc2)c1,C03160570_decoy,CP3A4,Decoy,0,-6.84017,-7.39,-4.05,-4.911860765795067
Fc1cc(F)c2c(Cl)cc(C(F)(F)F)nc2c1F,C61121859_decoy,CP3A4,Decoy,0,-5.60048,-6.78,-2.72,-3.833301077337222
Cc1ccc([C@@H](Cl)c2cccc3cccnc23)s1,C61417472_decoy,CP3A4,Decoy,0,-7.4704,-7.31,-3.34,-5.419975316703645
Cc1ccoc1[C@H](Br)Cc1ccccc1F,C62168295_decoy,CP3A4,Decoy,0,-6.11332,-5.69,-4.47,-4.645032234979595
Cc1ccoc1[C@@H](Br)Cc1ccccc1F,C62168298_decoy,CP3A4,Decoy,0,-6.23779,-6.5,-0.96,-5.3502605560104
Cc1ccc(C[C@@H](Br)c2occc2C)cc1,C62168549_decoy,CP3A4,Decoy,0,-6.21845,-6.66,-1.22,-6.198608419102911
Cc1ccc(C)c(C[C@H](Br)[C@H]2CCOC2)c1,C62168821_decoy,CP3A4,Decoy,0,-6.69066,-6.03,-2.85,-5.7334975228429865
Cc1cc(C)c([C@@H](Br)c2cscn2)c(C)c1,C62361037_decoy,CP3A4,Decoy,0,-7.30402,-6.24,-3.07,-5.187633130002325
CC(C)[C@H](Br)Cc1nc2ccccc2s1,C63045796_decoy,CP3A4,Decoy,0,-7.73988,-5.6,-1.21,-5.287039476633252
Cc1cc(/C(Cl)=C(/C#N)c2cccs2)ccc1F,C63057646_decoy,CP3A4,Decoy,0,-7.8505,-7.73,-2.53,-6.3288594600857255
CN1C(=O)N[C@@H](c2ccc(F)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F,C04162520_decoy,CP3A4,Decoy,0,-7.13115,-10.31,-2.3,-6.867466752637615
CCn1c2ccccc2c2ccc([C@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc21,C00664115_decoy,CP3A4,Decoy,0,-8.04979,-9.52,-2.07,-6.901607173567642
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3-c2ccccc2)cc1,C04292576_decoy,CP3A4,Decoy,0,-7.9334,-8.99,-2.97,-6.704027011553652
Cc1ccc(C)n1-c1sc2c(c1C(=O)NNC(=O)c1ccccc1)CCCC2,C01027678_decoy,CP3A4,Decoy,0,-7.38216,-10.2,-3.86,-6.557516129405537
O=C1c2ccccc2[C@@]2(O)N(c3ccccc3)C(=S)N(c3ccccc3)[C@@]12O,C00708862_decoy,CP3A4,Decoy,0,-8.08151,-8.64,-2.71,-7.035306205389227
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,C04657998_decoy,CP3A4,Decoy,0,-7.41189,-9.4,-2.13,-7.099413091239854
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Br,C00857688_decoy,CP3A4,Decoy,0,-9.03262,-8.11,-1.52,-5.923245415467233
CC(=O)Nc1ccc2nc(NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1,C04698065_decoy,CP3A4,Decoy,0,-10.0293,-9.22,-1.72,-7.839079420924301
COc1cc(Br)cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)c1O,C05681969_decoy,CP3A4,Decoy,0,-7.95155,-8.3,-2.18,-6.948429936325878
CCCCC(=O)N/N=C1/C(=O)Nc2c(Br)cc(Br)cc21,C09871532_decoy,CP3A4,Decoy,0,-8.16862,-6.97,-1.54,-6.191470704082279
O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1c(Cl)cccc1Cl,C11905532_decoy,CP3A4,Decoy,0,-8.38059,-8.39,-4.02,-8.111866035079748
O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)[C@@H]1CCCO1,C12131574_decoy,CP3A4,Decoy,0,-8.65821,-9.19,-1.94,-7.2525482844156
CNC(=O)c1ccccc1NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)oc1C,C12372390_decoy,CP3A4,Decoy,0,-9.36106,-10.0,-4.02,-8.326380551591374
Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(C)[C@]2(C)Oc2ccccc23)c(C)c1,C12620112_decoy,CP3A4,Decoy,0,-8.44433,-9.21,-1.96,-7.550917950680771
O=C(c1ccccc1)c1ccc2c(c1)N[C@@H](c1ccco1)[C@H]1C(=O)CCC=C1N2,C08435972_decoy,CP3A4,Decoy,0,-8.9737,-10.38,-4.04,-7.426310243074235
COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)c(Br)cc1O,C15009367_decoy,CP3A4,Decoy,0,-7.55248,-9.02,-4.18,-6.447240567950424
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1O,C00626229_decoy,CP3A4,Decoy,0,-9.99166,-11.19,-3.75,-7.8115771411358415
Cc1ccc(-c2n[nH]c(SCc3cc(=O)c4ccc(C)c(C)c4[nH]3)n2)cc1,C21098762_decoy,CP3A4,Decoy,0,-7.93644,-10.89,-2.19,-7.750837731520318
Cc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1,C21660470_decoy,CP3A4,Decoy,0,-8.86067,-10.42,-1.09,-6.889914859318469
CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1,C27533367_decoy,CP3A4,Decoy,0,-10.7282,-8.66,-3.6,-8.432191641582389
Cc1ccc(NC(=O)CN(C)C(=O)c2cccc3c4c([nH]c23)CC[C@@H](C)C4)cc1,C30877120_decoy,CP3A4,Decoy,0,-8.57561,-10.4,-2.68,-8.017802657516569
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2,C33810121_decoy,CP3A4,Decoy,0,-8.58491,-7.94,-2.25,-6.490195189113607
O=C(NNC(=O)c1ccccc1F)c1ccc(-c2nc3ccccc3s2)s1,C35553762_decoy,CP3A4,Decoy,0,-7.86957,-10.26,-1.63,-7.22072581171695
C[C@H]1CCc2c(sc3nc(S[C@H](C)C(=O)N4CCCC4)nc(N)c23)C1,C36812268_decoy,CP3A4,Decoy,0,-9.80867,-7.74,-3.94,-7.081270333376301
N#CC1=C(N)OC2=NN=C(c3ccc(F)cc3)[C@@H]2[C@H]1c1cccc2ccccc12,C08382643_decoy,CP3A4,Decoy,0,-8.6936,-11.08,-1.28,-7.389261982351023
CN1c2ccccc2N[C@@H]1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nccs1,C39552425_decoy,CP3A4,Decoy,0,-9.63606,-8.94,-3.98,-7.507570560068486
O=C(NNC(=O)c1csc2c1CCCC2)c1ccc2oc3ccccc3c2c1,C39897715_decoy,CP3A4,Decoy,0,-8.87731,-9.87,-4.22,-7.374525743000246
CC(C)NC(=O)c1c(NC(=O)c2cc3sccc3n2C)sc2c1CCCC2,C40798688_decoy,CP3A4,Decoy,0,-9.84279,-7.7,-3.97,-7.791265947399092
C[C@H](NC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cc1,C43456026_decoy,CP3A4,Decoy,0,-8.47524,-8.12,-2.21,-6.989941210943584
CNC(=O)c1ccc(Cl)c(NC(=O)C2c3ccccc3Oc3ccccc32)c1,C46023123_decoy,CP3A4,Decoy,0,-8.47481,-10.05,-3.21,-8.722454965626639
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)ccc1O,C04678926_decoy,CP3A4,Decoy,0,-8.63934,-10.13,-2.47,-8.522890457788433
Cc1ccc2[nH]c(S[C@H](C)C(=O)/C(C#N)=C3/Nc4ccccc4S3)nc2c1,C23514175_decoy,CP3A4,Decoy,0,-8.46189,-10.47,-3.5,-7.722614062389832
CSc1cc(C2=NN/C(=N\c3ccc(C)c(C)c3)SC2)ccc1NC(C)=O,C55048226_decoy,CP3A4,Decoy,0,-10.1032,-8.95,-3.48,-7.641128446018295
O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cc(Cl)ccc1Cl,C04339366_decoy,CP3A4,Decoy,0,-9.75937,-9.19,-3.85,-6.596718572151572
Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc4ccccc34)S2)cc1,C07127398_decoy,CP3A4,Decoy,0,-8.83257,-10.07,-3.53,-7.226081444322041
Cc1cc(N)nc(SCc2cc(=O)oc3cc(Br)ccc23)n1,C22090328_decoy,CP3A4,Decoy,0,-8.58662,-7.71,-2.16,-5.45629908495945
N#Cc1c(N)sc2c1CCN(c1ncnc3sc(-c4ccccc4)cc13)C2,C18175320_decoy,CP3A4,Decoy,0,-7.83822,-8.52,-4.8,-6.018990989824347
Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)c1cc(F)c(F)cc1Cl,C59148352_decoy,CP3A4,Decoy,0,-8.29451,-8.23,-3.42,-6.166634459104603
O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Br)o1,C20139783_decoy,CP3A4,Decoy,0,-8.52055,-7.89,-3.33,-6.241429670666526
NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C(=O)c2ccco2)[C@H]2c3ccccc3C=CN12,C15769724_decoy,CP3A4,Decoy,0,-8.19781,-9.21,-2.75,-7.525707424486278
NC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)c2ccco2)[C@H]2c3ccccc3C=CN21,C15769727_decoy,CP3A4,Decoy,0,-7.96198,-9.9,-2.46,-6.886736539251885
CC(C)(NC(=O)c1ccc(-c2ccco2)[nH]c1=O)c1c(Cl)cccc1Cl,C60353313_decoy,CP3A4,Decoy,0,-8.44145,-9.89,-2.36,-8.158444918000269
Cc1ccc(O)c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1,C62038500_decoy,CP3A4,Decoy,0,-8.97106,-8.77,-2.98,-6.6846327317680325
Nc1c(Br)cc(Br)cc1-c1nc(-c2ccco2)no1,C62825271_decoy,CP3A4,Decoy,0,-8.29273,-8.21,-2.04,-4.932703529721157
Cc1ccc(N2C(=O)/C(=C/Nc3ccc(O)cc3)c3ccccc3C2=O)cc1C,C12651872_decoy,CP3A4,Decoy,0,-8.12557,-9.62,-3.66,-6.758894980277321
N#CC1=C(N)OC2=NN=C(c3ccccc3)[C@H]2[C@H]1c1ccc(C(F)(F)F)cc1,C01097712_decoy,CP3A4,Decoy,0,-7.84389,-10.25,-1.4,-7.006700518420148
Cc1cc2c(cc1C)N(CC(=O)Nc1ccc(C)c(F)c1)C(=O)C1=C(CCC1)N2,C64660915_decoy,CP3A4,Decoy,0,-8.31909,-11.57,-2.05,-7.830239457319045
CCc1cccc(C)c1NC(=O)CN1C(=O)C2=C(CCC2)Nc2cc(C)c(C)cc21,C64661030_decoy,CP3A4,Decoy,0,-9.00432,-9.41,-2.16,-9.415602157860144
O=C1C[C@H](Nc2cc(Cl)c(Cl)cc2Cl)C(=O)N1c1ccc(O)cc1,C16901688_decoy,CP3A4,Decoy,0,-8.49165,-8.05,-1.16,-6.08270533994278
CC(C)(C)c1ccc([C@H](C#N)NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1,C66397515_decoy,CP3A4,Decoy,0,-9.46197,-8.45,-3.15,-7.232242495668753
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C2OS(=O)(=O)c2cc(OC)c(OC)cc21,C08382529_decoy,CP3A4,Decoy,0,-10.1279,-9.17,-2.33,-8.041845578243437
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C2OS(=O)(=O)c2cc(OC)c(OC)cc21,C08382528_decoy,CP3A4,Decoy,0,-9.58618,4.2,-2.08,-2.261400386200338
COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1,C08762197_decoy,CP3A4,Decoy,0,-10.3852,-10.2,-3.86,-8.896840321998818
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S,C01450276_decoy,CP3A4,Decoy,0,-8.68193,-10.51,-4.19,-8.817393372735047
CC(C)CN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S,C01451389_decoy,CP3A4,Decoy,0,-9.39416,-10.58,-2.97,-8.758519390144418
COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC,C09318804_decoy,CP3A4,Decoy,0,-10.2513,-1.4,-4.64,-5.427487242941255
O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12,C09730411_decoy,CP3A4,Decoy,0,-11.4204,-10.61,-3.97,-9.7411748468198
CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,C09793671_decoy,CP3A4,Decoy,0,-9.04762,-10.03,-3.35,-8.313193046650932
Cc1cc(C)c2nc(N3CCN(C(=O)[C@H]4CCCCN4S(=O)(=O)c4cccs4)CC3)sc2c1,C10785975_decoy,CP3A4,Decoy,0,-11.399,-9.37,-4.13,-9.038940572303902
Cc1ccc(C)c2sc(N3CCN(C(=O)[C@@H]4CCCCN4S(=O)(=O)c4cccs4)CC3)nc12,C10785979_decoy,CP3A4,Decoy,0,-11.3293,-9.91,-2.76,-9.34974692935295
O=C(CSc1ccccn1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1,C11785898_decoy,CP3A4,Decoy,0,-10.6132,-10.27,-4.79,-9.935292809921494
Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)n1,C12098378_decoy,CP3A4,Decoy,0,-8.30665,-7.27,-4.48,-7.308320147607401
Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1,C06153483_decoy,CP3A4,Decoy,0,-11.0689,-11.0,-3.02,-9.328008549815792
C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S,C02248082_decoy,CP3A4,Decoy,0,-10.5216,15.96,-2.55,2.2877911588090747
COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCCC4=O)cc2)CC3)cc1,C14969515_decoy,CP3A4,Decoy,0,-9.31917,-9.43,-3.67,-7.451036364337352
O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N(C[C@H]1CCCO1)c1nc2ccccc2s1,C16044782_decoy,CP3A4,Decoy,0,-10.6288,-9.94,-3.23,-9.555679187764817
CCN(C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1,C16053199_decoy,CP3A4,Decoy,0,-9.56778,-10.46,-2.78,-10.47916707273999
CCN(C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1,C16053201_decoy,CP3A4,Decoy,0,-9.74111,-9.09,-3.59,-8.1637026432581
Cc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(C)n3-c3ccccc3C)n2)CC1,C16460916_decoy,CP3A4,Decoy,0,-11.7575,-10.52,-2.0,-9.683751299353077
Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1,C16700588_decoy,CP3A4,Decoy,0,-10.6956,103.03,-1.9,34.098873935047855
CCOC(=O)Cn1c2c(sc1=O)[C@H](c1cccs1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]1S2,C18212444_decoy,CP3A4,Decoy,0,-10.2726,-9.93,-1.64,-9.829081420779207
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,C20029317_decoy,CP3A4,Decoy,0,-10.1412,-11.33,-1.05,-9.580912063343916
O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)c1ccc2c(c1)OCCO2,C23556607_decoy,CP3A4,Decoy,0,-10.8246,-11.6,-1.62,-9.351569408370064
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S,C27021271_decoy,CP3A4,Decoy,0,-9.70465,-11.58,-4.05,-9.56639124389965
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12,C02253560_decoy,CP3A4,Decoy,0,-10.0368,-11.16,-3.65,-10.031695977586503
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)C5CCCC5)ncnc4c23)CO1,C28286081_decoy,CP3A4,Decoy,0,-12.1466,-9.09,-2.95,-3.0321089083513737
C[C@H]1CN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1cccs1,C35174839_decoy,CP3A4,Decoy,0,-8.21903,24.05,-4.09,6.081341367711476
O=S(=O)(c1cccc2cccnc12)N1CCC[C@H](c2nc(-c3ccc(Br)cc3)no2)C1,C35291226_decoy,CP3A4,Decoy,0,-10.3971,-9.43,-4.42,-7.949023067043938
C=CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(C)s2)c1,C35485773_decoy,CP3A4,Decoy,0,-9.88649,-9.67,-3.27,-8.462185542845457
COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)ccc1OCc1ccccc1,C35514560_decoy,CP3A4,Decoy,0,-9.07958,-10.03,-3.3,-8.598315477548331
COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC,C35514953_decoy,CP3A4,Decoy,0,-9.33416,-8.47,-3.22,-7.744442600984685
CCC(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCN(C)CC4)cs3)cc2[C@H]1c1ccc(C)cc1,C35859544_decoy,CP3A4,Decoy,0,-10.6103,-9.4,-3.6,-9.192108180843634
O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1,C38522151_decoy,CP3A4,Decoy,0,-9.06492,4.64,-3.13,-1.6674810014696355
CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc(C)ccc1C,C38606755_decoy,CP3A4,Decoy,0,-9.80762,-10.38,-3.11,-9.041673286014868
Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c(Cl)cc1Cl,C38634687_decoy,CP3A4,Decoy,0,-11.5003,19.78,-2.18,3.399044014494935
Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Oc2ccccc2)c1)N([C@@H]1CCS(=O)(=O)C1)C3=O,C38648506_decoy,CP3A4,Decoy,0,-10.0616,-11.62,-2.58,-9.922261543095829
Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Oc2ccccc2)c1)N([C@H]1CCS(=O)(=O)C1)C3=O,C38648508_decoy,CP3A4,Decoy,0,-10.9293,-11.22,-4.13,-8.63393052989155
Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12,C22017505_decoy,CP3A4,Decoy,0,-10.2286,-10.76,-2.38,-12.373959100822164
Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)sc2c1,C36651938_decoy,CP3A4,Decoy,0,-10.6129,-10.81,-2.84,-9.207715961859307
CCOc1ccc(-n2c(SCC(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3sc4c(c3c2=O)CCC4)cc1,C15184593_decoy,CP3A4,Decoy,0,-10.5094,-8.53,-3.1,-8.479533177783336
Cc1ccc(CN2C(=O)/C(=C\c3c(N4C[C@@H](C)O[C@@H](C)C4)nc4ccccn4c3=O)SC2=S)cc1,C33469186_decoy,CP3A4,Decoy,0,-10.686,-10.57,-3.1,-8.684058681107684
Cc1ccc2nc(N3C[C@@H](C)O[C@@H](C)C3)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1,C33473373_decoy,CP3A4,Decoy,0,-10.6326,-9.94,-3.04,-8.738993185856542
CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O,C39770720_decoy,CP3A4,Decoy,0,-9.5863,-10.01,-2.84,-9.3687301575521
CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1OC,C39876050_decoy,CP3A4,Decoy,0,-10.5355,-9.7,-3.93,-8.959496315697827
COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ncccc2C)cc1OC,C40008591_decoy,CP3A4,Decoy,0,-9.51144,-8.85,-2.41,-10.12029279869842
O=C(c1csc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)c2ccco2)CC3)n1)N1CCCC1,C40416428_decoy,CP3A4,Decoy,0,-9.74695,-10.79,-1.72,-9.333614321108676
Cc1ccc(-c2nn([C@H]3CCS(=O)(=O)C3)c3c2[C@@H](c2ccc(Cl)cc2)N(Cc2ccco2)C3=O)cc1,C41003822_decoy,CP3A4,Decoy,0,-10.2716,-10.96,-4.69,-8.994644762784512
CCOc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Br,C16692122_decoy,CP3A4,Decoy,0,-8.02479,-7.93,-1.51,-7.026878694156839
CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]1S2,C47139285_decoy,CP3A4,Decoy,0,-11.2378,24.5,-4.09,4.348695728647542
COCCCN1COc2cc(C)c3c(c2C1)O/C(=C\c1cc(Br)cc2c1OCOC2)C3=O,C41650325_decoy,CP3A4,Decoy,0,-10.1743,-8.32,-3.02,-8.138054071431817
O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(Br)s1,C03333472_decoy,CP3A4,Decoy,0,-10.1586,-10.22,-2.46,-8.589878637439087
CN(C(=O)Cn1c([C@H]2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21)c1ccccc1,C08786576_decoy,CP3A4,Decoy,0,-9.36344,-10.32,-3.7,-8.307266416142784
COc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H]2CCS(=O)(=O)C2)cc1,C09130546_decoy,CP3A4,Decoy,0,-10.3712,-6.06,-2.29,-5.219095697667854
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S,C09190862_decoy,CP3A4,Decoy,0,-8.88737,-10.45,-2.51,-8.494974801354838
COc1ccc(OC)c([C@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1,C09307042_decoy,CP3A4,Decoy,0,-9.40523,-10.4,-3.46,-9.203277247153878
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)cc1,C09549090_decoy,CP3A4,Decoy,0,-11.3165,-9.44,-3.54,-11.069069149549303
COc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc32)(c2ccccc2)CC1,C09549947_decoy,CP3A4,Decoy,0,-9.13765,-9.42,-1.75,-8.17621592059215
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc(Br)ccc3Cl)co2)n1,C09829245_decoy,CP3A4,Decoy,0,-9.08388,-8.08,-2.47,-7.42622981647985
Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)c(C)c1,C03468778_decoy,CP3A4,Decoy,0,-9.50891,-9.9,-4.33,-8.497521181340538
Cc1ccc2oc(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1,C11914206_decoy,CP3A4,Decoy,0,-9.92208,-10.26,-4.37,-8.550952578632586
COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC,C12361616_decoy,CP3A4,Decoy,0,-8.93276,-9.1,-3.04,-7.764273546329545
Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1,C12764907_decoy,CP3A4,Decoy,0,-8.92996,-9.48,-3.28,-7.912213822068213
O=C1/C(=C\c2c(N3CCCC3)nc3ccccn3c2=O)SC(=S)N1CCCc1ccccc1,C12998093_decoy,CP3A4,Decoy,0,-9.73107,11.11,-2.52,0.5553342139582977
C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O,C14944519_decoy,CP3A4,Decoy,0,-9.71077,-11.44,-3.35,-8.65706678555726
Cc1nc(N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c2c(-c3cccs3)csc2n1,C15142621_decoy,CP3A4,Decoy,0,-10.1267,-9.03,-2.07,-7.959129832542844
CCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3ccc(F)c(Br)c3)C(=O)O2)cc1,C15263947_decoy,CP3A4,Decoy,0,-10.0263,-7.89,-1.91,-7.340779835796379
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Oc3ccc(F)c4c3C(=O)C[C@H]4C)CC2)c(C)c1,C15635461_decoy,CP3A4,Decoy,0,-8.72152,-10.78,-3.74,-8.39862225893564
CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1,C16741510_decoy,CP3A4,Decoy,0,-8.52397,-9.63,-3.61,-7.494732451854119
C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)C(=O)N1CCCCCC1,C16861124_decoy,CP3A4,Decoy,0,-10.3162,-9.48,-2.82,-8.961431360374949
O=C([C@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1,C16964604_decoy,CP3A4,Decoy,0,-5.65673,-7.74,-3.39,-5.790757740212805
O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,C17191913_decoy,CP3A4,Decoy,0,-9.91104,-10.3,-2.28,-8.190832913357944
CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c1C(=O)c1ccc(C)cc1,C20190349_decoy,CP3A4,Decoy,0,-9.65502,-4.47,-3.17,-6.28901872839216
CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)ccc(Cl)c3s2)cc1,C22901113_decoy,CP3A4,Decoy,0,-9.39048,-8.61,-2.23,-9.505149817840126
CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)c(Cl)ccc3s2)cc1,C22902207_decoy,CP3A4,Decoy,0,-9.89996,-9.41,-2.28,-8.6269277446353
C[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)C1,C12595980_decoy,CP3A4,Decoy,0,-10.5222,-9.93,-2.2,-8.857158201491108
CN(Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1,C24051519_decoy,CP3A4,Decoy,0,-9.81775,-9.96,-3.32,-7.436216921936039
CCc1nnc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CC[C@H](C)C4)o1,C24833812_decoy,CP3A4,Decoy,0,-10.6376,-9.92,-2.21,-9.06185649346028
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)c(C)c1,C25056423_decoy,CP3A4,Decoy,0,-11.0063,-9.49,-3.33,-8.084676811478644
Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nc2ccsc2c1=O,C26107745_decoy,CP3A4,Decoy,0,-11.0081,-9.88,-4.92,-9.124505207469236
CCCN1C(=O)/C(=C\c2c(Oc3ccc(Br)cc3)nc3ccccn3c2=O)SC1=S,C26779655_decoy,CP3A4,Decoy,0,-9.28673,-8.03,-1.27,-7.777851430561745
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCC(C)CC3)nc12,C27016633_decoy,CP3A4,Decoy,0,-10.5405,-10.91,-2.16,-8.652166404538837
COc1ccc(C=C2C(=O)N(c3ccccc3C)C(=S)N(c3ccccc3C)C2=O)c(OC)c1,C03189316_decoy,CP3A4,Decoy,0,-9.04416,6.88,-2.25,-0.9055635167902152
CCn1c(SCC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)nnc1-c1cccs1,C30024546_decoy,CP3A4,Decoy,0,-10.6905,-9.81,-3.84,-10.777968726163715
CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1,C32508539_decoy,CP3A4,Decoy,0,-10.3855,-9.7,-3.73,-12.225922597233948
CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1,C32508519_decoy,CP3A4,Decoy,0,-10.1106,-9.57,-3.37,-10.3607380663449
CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1,C32503075_decoy,CP3A4,Decoy,0,-9.01,-8.54,-4.86,-8.002572383668706
Cc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,C33173460_decoy,CP3A4,Decoy,0,-9.08,-9.5,-3.62,-8.31736715155327
C[C@@H]1CCCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O,C33781661_decoy,CP3A4,Decoy,0,-9.62485,-11.3,-4.12,-8.217426517121185
Cc1c(Cl)ccc2sc(N(Cc3cccnc3)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12,C36675473_decoy,CP3A4,Decoy,0,-10.0505,-10.91,-4.09,-8.80066597776823
Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)nc12,C36691238_decoy,CP3A4,Decoy,0,-10.3275,-10.34,-3.72,-8.450341997982608
CC(C)S(=O)(=O)c1cc(F)c2c(c1)C/C(Cc1ccccc1)=N/c1c(Cl)ncnc1N2C,C39480582_decoy,CP3A4,Decoy,0,-10.3958,-10.65,-1.78,-8.588995942761178
O=S(=O)(c1ccccc1)[C@@H]1CCC[C@@]2(CCC[C@H](Cl)C2)N1S(=O)(=O)Oc1ccccc1,C39527535_decoy,CP3A4,Decoy,0,-9.04528,-10.31,-1.91,-8.437692928173242
CC(C)S(=O)(=O)N1[C@H](S(=O)(=O)Oc2ccccc2)CCC[C@@]12CCC[C@H](Br)C2,C39528005_decoy,CP3A4,Decoy,0,-9.79893,-9.78,-2.05,-8.673323254188935
CCn1c2c(c3ccccc31)CCn1c-2nc2cc(SC)c(S(=O)(=O)C(C)C)cc2c1=O,C39541256_decoy,CP3A4,Decoy,0,-9.92664,14.06,-3.15,1.5641573614584818
CCc1c(C)sc2nc(S[C@H](C)C(=O)N3C[C@H](C)C[C@H](C)C3)n(C[C@@H]3CCCO3)c(=O)c12,C11771402_decoy,CP3A4,Decoy,0,-9.89876,-8.95,-1.44,-8.11839898492834
C=CCN1C(=O)/C(=C\c2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)SC1=S,C39835951_decoy,CP3A4,Decoy,0,-9.50087,-7.01,-2.73,-7.968505797674978
CC[C@H](C)N1C(=O)/C(=C\c2c(Oc3ccc(F)cc3)nc3c(C)cccn3c2=O)SC1=S,C39835984_decoy,CP3A4,Decoy,0,-9.36841,-9.64,-1.77,-7.785678595099538
O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1Cl)N1CCCCC1,C45550494_decoy,CP3A4,Decoy,0,-9.7633,-9.83,-4.35,-8.079049523474508
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(C)n1C(C)(C)C,C62692812_decoy,CP3A4,Decoy,0,-10.4918,-10.17,-3.59,-8.34432509313786
O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)N1CCc2ccccc2C1,C35483765_decoy,CP3A4,Decoy,0,-10.5492,-11.59,-3.16,-10.590225946120125
COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C)C2,C05021133_decoy,CP3A4,Decoy,0,-8.4319,-7.93,-3.04,-8.943965855807013
COc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)c(OC)cc1Cl,C05512114_decoy,CP3A4,Decoy,0,-7.72793,-6.76,-2.33,-5.945971701545832
Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl,C05765124_decoy,CP3A4,Decoy,0,-8.73376,-8.49,-1.9,-7.368403181886189
O=S(=O)([O-])c1cccc2cccc(N=Nc3c(O)ccc4ccccc34)c12,C04804156_decoy,CP3A4,Decoy,0,-8.15187,-9.07,-2.55,-6.810796015224025
O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccccc2Oc2ccccc2)[C@H]2C=C[C@@H]1O2,C06731237_decoy,CP3A4,Decoy,0,-6.71807,-9.3,-2.87,-6.615988229305569
COC(=O)c1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-],C08746196_decoy,CP3A4,Decoy,0,-7.23721,-7.29,-2.19,-6.358462401183768
COc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H]1CCSc2ccccc21,C13093940_decoy,CP3A4,Decoy,0,-9.00416,-9.17,-3.36,-8.64150312047149
Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc3ccccc3o2)cc1C(=O)[O-],C13184733_decoy,CP3A4,Decoy,0,-7.0406,-10.15,-1.78,-7.05794510974342
Cc1ccc(-c2csc(NS(=O)(=O)c3cc(C(=O)[O-])cs3)n2)s1,C13301219_decoy,CP3A4,Decoy,0,-9.39317,-7.58,-2.15,-7.005799602269196
Cc1ccc(S[C@@H](C)C(=O)Nc2cc3c(cc2C(=O)[O-])OCCO3)cc1,C13430921_decoy,CP3A4,Decoy,0,-8.29689,-8.73,-5.17,-6.96160056269142
COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc(C)c1C,C17075091_decoy,CP3A4,Decoy,0,-8.02778,-8.52,-1.25,-7.410112350939642
COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc(C)c1C,C17075092_decoy,CP3A4,Decoy,0,-8.05673,-8.4,-2.4,-7.096384515649238
O=Cc1c([O-])n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O,C06863217_decoy,CP3A4,Decoy,0,-8.80019,-8.5,-2.83,-6.731184799370348
Cc1cc(-c2nnc([S-])n2/N=C/c2ccccc2Br)[nH]n1,C05625937_decoy,CP3A4,Decoy,0,-8.90467,-8.72,-2.96,-7.335620957123518
C[C@H]1C[NH+](Cc2csc(/N=C(\[O-])c3ccc([O-])c(Cl)c3)n2)C[C@H](C)O1,C22297481_decoy,CP3A4,Decoy,0,-9.37186,-8.7,-4.42,-5.977544232713329
CC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1,C22960049_decoy,CP3A4,Decoy,0,-7.62354,-8.07,-4.4,-6.46664109802216
O=C([O-])c1ccc(N2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc1O,C27230116_decoy,CP3A4,Decoy,0,-8.63272,-9.43,-5.72,-6.9423347257094905
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1c(-c2ccc(F)cc2)nc2sccn12,C29011189_decoy,CP3A4,Decoy,0,-9.06816,-9.34,-4.29,-8.316366772997043
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(-c2cc3ccccc3[nH]2)cc1,C33025748_decoy,CP3A4,Decoy,0,-7.82415,-8.77,-1.25,-7.211724282230087
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@]3(C(=O)[O-])CC[C@]2(C)C3(C)C)cc1,C33937922_decoy,CP3A4,Decoy,0,-8.2877,-8.81,-1.62,-7.035395771126359
O=C([O-])Cc1cs/c(=N\S(=O)(=O)c2ccc(Cl)cc2F)[nH]1,C37461842_decoy,CP3A4,Decoy,0,-7.34339,-7.38,-1.51,-6.103809607239503
O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)[O-],C00939391_decoy,CP3A4,Decoy,0,-7.80025,-8.37,-2.0,-6.893752625795623
Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)[O-],C04677893_decoy,CP3A4,Decoy,0,-7.83736,-9.52,-2.14,-7.035786812852425
C[C@@H](Sc1nc2ncc(Cl)cc2[n-]1)C(=O)NC1(C#N)CCCCC1,C05310154_decoy,CP3A4,Decoy,0,-8.29552,-9.6,-2.22,-7.164525284144715
N#CC1(NC(=O)CSc2nc3ncc(Cl)cc3[n-]2)CCCCC1,C06582659_decoy,CP3A4,Decoy,0,-8.4296,-9.28,-1.94,-6.960748413258941
O=C(NC(=S)/N=C1\C=CC2=NC([O-])=NC2=C1)c1ccc(Br)cc1,C39354369_decoy,CP3A4,Decoy,0,-9.06579,-7.57,-0.86,-6.209074177357404
CC1=C2C(CSc3nc4ccc(C)cc4[nH]3)=CC(=O)N=C2S[C@H]1C(=O)[O-],C39690362_decoy,CP3A4,Decoy,0,-7.96799,-9.57,-1.83,-8.245961013253499
O=C(NC(=S)/N=C1\C=CC2=NC([O-])=NC2=C1)c1ccccc1Br,C39978191_decoy,CP3A4,Decoy,0,-8.10756,-7.31,-1.74,-6.257157553775811
O=C([O-])[C@@H]1[C@H](C(=O)Nc2c(-c3ccccc3)nc3sccn23)[C@@H]2C=C[C@H]1C2,C40025632_decoy,CP3A4,Decoy,0,-6.09214,-8.87,-2.91,-5.919440417245341
O=C([O-])c1ccc(Cl)c(S(=O)(=O)/[NH+]=c2\ccc3c[n-]ccc-3c2)c1,C41104793_decoy,CP3A4,Decoy,0,-7.88859,-7.72,-4.2,-5.818191511577685
C/C(=N\NC(=O)c1nn(-c2ccccc2)cc1[O-])c1ccc(Cl)s1,C45334259_decoy,CP3A4,Decoy,0,-8.1005,-8.8,-2.94,-6.557241100930292
O=C(/C=C/c1ccc(Cl)cc1)c1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O,C17015585_decoy,CP3A4,Decoy,0,-9.70007,-8.0,-2.21,-7.53846578876476
CC(=O)N1CCc2cc(/C([O-])=C(\C#N)C(=O)NCCc3ccccc3)ccc21,C50803896_decoy,CP3A4,Decoy,0,-8.31948,-9.67,-3.01,-8.42534395004185
COc1ccc(/C=C2\SC([N-]c3ccc(O)cc3)=NC2=O)cc1OC,C13643329_decoy,CP3A4,Decoy,0,-9.07185,-7.3,-2.14,-5.903164229358597
N#C/C(C(=O)NC1CCCC1)=C([O-])\C=C\c1cc(Cl)c2c(c1)OCO2,C51651666_decoy,CP3A4,Decoy,0,-8.77788,-8.34,-3.64,-7.647408148433509
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(C(=O)[O-])oc1Br,C55313045_decoy,CP3A4,Decoy,0,-7.47167,-7.43,-1.33,-6.781186520510072
C[C@H]1CCCC[C@H]1CNS(=O)(=O)c1cc(C(=O)[O-])oc1Br,C55329812_decoy,CP3A4,Decoy,0,-8.61425,-7.67,-0.77,-6.589961303994147
O=C1Nc2ccccc2/C1=N/[N-]S(=O)(=O)c1ccc(Br)cc1,C18036890_decoy,CP3A4,Decoy,0,-8.71174,-8.58,-2.67,-6.755183218977674
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2[N-]S(C)(=O)=O)c1C,C36833118_decoy,CP3A4,Decoy,0,-7.91206,-8.11,-2.11,-6.931720854389948
Cc1ccc(-c2n[nH]c(/N=C(\[O-])CCc3nc4ccccc4s3)n2)s1,C60571615_decoy,CP3A4,Decoy,0,-9.34883,-8.17,-2.08,-6.944246848415437
Cc1ccc2nc([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)sc2c1,C60934501_decoy,CP3A4,Decoy,0,-9.13688,-8.69,-1.55,-7.419736754104158
O=C(Nc1cccc(Br)c1)c1cccc(-n2nc([O-])ccc2=O)c1,C61341671_decoy,CP3A4,Decoy,0,-8.55687,-8.98,-3.29,-7.251002031917835
O=C1C[C@H](c2ccc(C(=O)[O-])cc2)c2ncn(-c3ccc(Cl)cc3)c2N1,C36358648_decoy,CP3A4,Decoy,0,-8.19097,-8.1,-4.33,-6.958767196502523
N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2)cc1,C63878404_decoy,CP3A4,Decoy,0,-8.23854,-10.23,-2.83,-7.9569318742156785
CCS(=O)(=O)c1ccc(/C([O-])=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1,C64101285_decoy,CP3A4,Decoy,0,-8.18147,-7.95,-4.14,-7.496381398899217
Cc1ccccc1-c1nc2nc(CNc3c(C)cccc3C)cc(=O)n2[n-]1,C64787882_decoy,CP3A4,Decoy,0,-8.00512,-9.36,-2.27,-7.17860409425227
CC(C)COc1ccccc1NC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1,C65502405_decoy,CP3A4,Decoy,0,-7.65336,-8.66,-2.66,-7.680994885155528
O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1ccc([O-])nn1,C43702458_decoy,CP3A4,Decoy,0,-8.77541,-8.43,-3.16,-7.510410447580126
O=C1NCCN1c1ccc([N-]S(=O)(=O)/C=C/c2ccccc2Cl)cc1,C66578714_decoy,CP3A4,Decoy,0,-8.5948,-8.75,-2.08,-6.7562250034399405
Cc1ccccc1-c1nc(C(=O)Nc2n[n-]c(C(F)(F)F)n2)cs1,C66629096_decoy,CP3A4,Decoy,0,-7.25389,-8.71,-2.93,-6.573924792276105
C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4cccs4)nc3[C@@H](CC(=O)NC3CC3)[C@]2(C)CC[C@H]1O,C03841109_decoy,CP3A4,Decoy,0,-11.6195,-9.41,-2.94,-9.636155088744678
Nc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O,C03861401_decoy,CP3A4,Decoy,0,-9.62352,-11.25,-1.7,-9.964980890156111
CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,C03841657_decoy,CP3A4,Decoy,0,-12.2391,-9.5,-2.83,-9.984873447121464
CC1(C)SC(=S)N(NC(=O)Nc2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1,C03876669_decoy,CP3A4,Decoy,0,-9.75288,-9.97,-3.29,-8.455617968391735
CC1=NC(C)=C(/C(C)=N/NC(=O)c2ccccc2O)[C@H](C)C1/C(C)=N/NC(=O)c1ccccc1O,C05722475_decoy,CP3A4,Decoy,0,-9.59918,-10.57,-3.13,-10.06635785241269
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccccc1Cl,C01077595_decoy,CP3A4,Decoy,0,-10.6215,13.47,-3.43,0.98750046083224
Cc1cc(N/N=C/c2ccc(O)cc2O)nc(-c2cc(Br)cc(Br)c2O)n1,C08444959_decoy,CP3A4,Decoy,0,-11.2491,-8.78,-2.64,-7.282308032074266
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1,C02213107_decoy,CP3A4,Decoy,0,-9.80486,6.04,-3.69,-1.2406004536745456
CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC=C2C3=C/C(=N\O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C,C09186531_decoy,CP3A4,Decoy,0,-13.164,-10.85,-1.71,-12.21965497393957
CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC=C2C3=C/C(=N\O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C,C09186532_decoy,CP3A4,Decoy,0,-11.876,-10.11,-1.82,-10.078748834385964
C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@](C)(CO)[C@@](C)(O)[C@@](C)(O)[C@@]1(C)O,C09915651_decoy,CP3A4,Decoy,0,-8.5323,-8.16,-1.39,-6.257613696154176
C[C@]1(Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O,C09915663_decoy,CP3A4,Decoy,0,-8.69056,-8.84,-3.63,-7.122203865725049
COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)ccc(O)c12,C01582702_decoy,CP3A4,Decoy,0,-9.33479,-8.58,-3.09,-7.552201366455458
CNC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)sc2c1CCCC2,C02344516_decoy,CP3A4,Decoy,0,-10.2652,-8.35,-2.87,-8.646868129916937
Cc1ccc(NC(=O)N(O)[C@H]2N(NC(=O)Nc3cccc4ccccc34)C(=S)SC2(C)C)cc1,C09144973_decoy,CP3A4,Decoy,0,-10.0004,-8.93,-4.09,-8.500935255965302
Cc1ccc(N)c(S(=O)(=O)Nc2cc(NS(=O)(=O)c3cc(N)ccc3C)cc(C)c2C)c1,C06088860_decoy,CP3A4,Decoy,0,-9.37818,-10.14,-2.93,-8.751056789759684
COc1ccc([C@@H]2c3ccc(O)c(O)c3O[C@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@@H]3CCC[C@@H]24)cc1,C15306190_decoy,CP3A4,Decoy,0,-11.4032,-10.18,-1.25,-8.93277962154268
COc1ccc([C@@H]2c3ccc(O)c(O)c3O[C@]34NC(=S)N[C@H](c5ccc(OC)cc5)[C@@H]3CCC[C@@H]24)cc1,C15306194_decoy,CP3A4,Decoy,0,-11.4116,-7.16,-3.37,-7.798722115946477
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(OC(C)=O)cc1)CCc1cc(O)c(O)c(O)c1-2,C01628472_decoy,CP3A4,Decoy,0,-12.4647,-4.87,-2.23,-8.497193921251888
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(C#N)cc1)CCc1cc(O)c(O)c(O)c1-2,C01628473_decoy,CP3A4,Decoy,0,-11.6123,-11.22,-5.4,-10.158529477515186
Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1,C17252531_decoy,CP3A4,Decoy,0,-7.54996,-10.71,-3.03,-8.862346788454225
CC(C)(C)c1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc(C(C)(C)C)c1O,C18200773_decoy,CP3A4,Decoy,0,-12.0422,-10.42,-3.36,-10.536541381117592
O=C(CCC(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21)N/N=C1\C(=O)Nc2ccc(Br)cc21,C01796643_decoy,CP3A4,Decoy,0,-10.0626,-8.84,-3.2,-7.4078659990011
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc([C@H]3[C@@H]4CCCC=C4C(C#N)=C(N)C3(C#N)C#N)cc2)[C@@H]2CCCC=C12,C19902351_decoy,CP3A4,Decoy,0,-11.1288,2.13,-2.94,-3.02270517781994
COC(=O)C1=c2/c(=C/c3ccc(O)cc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccc(O)cc2)S1,C20220569_decoy,CP3A4,Decoy,0,-9.7215,-8.94,-2.38,-8.650293308263107
CC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@H]2c1ccc(S(N)(=O)=O)cc1,C20568339_decoy,CP3A4,Decoy,0,-10.3669,-7.73,-0.84,-7.449351004038682
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)c1,C22196781_decoy,CP3A4,Decoy,0,-10.5384,-10.4,-3.06,-11.51537271368833
CCn1c(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(S(N)(=O)=O)ccc21,C22309423_decoy,CP3A4,Decoy,0,-11.353,-9.95,-2.51,-9.114748591055722
Nc1c(C(=O)NNS(=O)(=O)c2ccccc2)c2ccccn2c1C(=O)c1ccc(Br)cc1,C27526234_decoy,CP3A4,Decoy,0,-10.5019,-9.8,-3.69,-8.533867594855527
COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]3O)ccc(O)c12,C31298217_decoy,CP3A4,Decoy,0,-9.64782,-5.48,-2.74,-6.331562584101021
COc1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1O,C08684311_decoy,CP3A4,Decoy,0,-9.88208,-9.23,-1.92,-7.728862786512629
C[C@@H]1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@@H](C)CC6=O)c(O)cc(O)c3c2O)O1,C13660214_decoy,CP3A4,Decoy,0,-13.0826,-10.07,-3.42,-8.589657674282869
Cc1cc(C)c(NC(=O)CS[C@H]2NN[C@@H]([C@@H]3C=C(c4ccc(F)cc4)N=N3)N2N)c(Cl)c1,C39012387_decoy,CP3A4,Decoy,0,-9.5192,-9.13,-2.29,-7.932182202822767
CC1(C)C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1,C26780132_decoy,CP3A4,Decoy,0,-8.06738,-8.72,-3.42,-6.858262493693697
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4O)C3=O)o2)cc1,C40004242_decoy,CP3A4,Decoy,0,-10.6285,-9.03,-2.16,-6.6996816037127065
Cc1cccc(Nc2ncnc(Nc3cc(Cl)c([C@H](C#N)c4ccc(Cl)cc4)cc3C)c2N)n1,C40685238_decoy,CP3A4,Decoy,0,-11.5669,-9.89,-3.39,-9.130534607698763
Cc1ccc2cccc(Nc3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)c2n1,C40758656_decoy,CP3A4,Decoy,0,-9.47922,-2.66,-2.78,-4.329827910699804
Cc1cccc2sc(Nc3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)nc12,C40783472_decoy,CP3A4,Decoy,0,-9.9979,-8.95,-4.36,-7.970553741996661
Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(N)=S)CCC2,C40824605_decoy,CP3A4,Decoy,0,-10.1778,-8.73,-4.65,-8.96347782247162
CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@]1(C)[C@@H]2CC(=O)Nc1cccc(O)c1,C43553451_decoy,CP3A4,Decoy,0,-10.4802,-10.55,-2.02,-10.447615671414184
C[C@@H]1CCc2c(sc3nc(SCC(=O)N4C[C@@H](C(N)=O)Oc5ccccc54)nc(N)c23)C1,C45638086_decoy,CP3A4,Decoy,0,-11.8432,-9.86,-2.12,-9.932671011917453
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12,C15953554_decoy,CP3A4,Decoy,0,-9.88944,-9.46,-1.25,-7.864273466187113
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1,C20610662_decoy,CP3A4,Decoy,0,-11.2591,-9.25,-3.19,-8.974291402516007
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])n(-c2ccc(Br)cc2)c(=O)[nH]c1=O,C20610973_decoy,CP3A4,Decoy,0,-9.82714,-10.15,-1.99,-9.856849357281218
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2,C16021636_decoy,CP3A4,Decoy,0,-11.0386,-7.95,-1.21,-7.750738994545521
COc1cc(/C=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c(Br)cc1O,C13915237_decoy,CP3A4,Decoy,0,-9.91669,-8.8,-1.84,-8.310637204160564
Nn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccccc1Br,C58988950_decoy,CP3A4,Decoy,0,-9.5376,32.79,-2.87,8.61648335200384
NC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1,C39939350_decoy,CP3A4,Decoy,0,-11.7924,-10.63,-3.84,-8.82479835337986
CC(C)(C)N1C(=O)[C@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O,C20548760_decoy,CP3A4,Decoy,0,-10.1507,-10.13,-1.02,-8.150163312195371
CC(C)(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21,C20548758_decoy,CP3A4,Decoy,0,-11.3033,-9.03,-3.81,-7.446290891993555
Cn1nc(-c2ccccc2)c(CCl)c1SCc1ccc(Cl)cc1,C02243939_decoy,CP3A4,Decoy,0,-8.83261,-7.72,-2.03,-7.185946345391266
Cc1ccc(CSc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1,C01778561_decoy,CP3A4,Decoy,0,-9.30184,-8.97,-5.47,-7.941069759433112
C[C@@H]1CCc2c(sc3ncnc(SCc4ccc(F)cc4)c23)C1,C00084861_decoy,CP3A4,Decoy,0,-8.97029,-9.87,-2.55,-6.9200984364137454
C=CCSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N,C04123231_decoy,CP3A4,Decoy,0,-8.21357,-6.91,-2.94,-6.682624636404753
N#CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Br)cc1,C00624327_decoy,CP3A4,Decoy,0,-7.98364,-7.45,-4.73,-6.99826880428768
CCOc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O,C00069743_decoy,CP3A4,Decoy,0,-7.51513,-9.17,-2.17,-7.134772576432119
O=C1c2ccccc2-c2c1cc(OCCBr)c1ccccc21,C02546338_decoy,CP3A4,Decoy,0,-8.40288,-8.77,-2.22,-6.37527482707599
Cc1ccccc1[C@H]1C(C=O)=C(c2ccccc2)Oc2ccccc21,C03122252_decoy,CP3A4,Decoy,0,-7.88827,-9.65,-3.41,-6.626874309853667
CCO[C@@]12c3ccccc3O[C@H](c3ccc(F)cc3)[C@@H]1C2(Cl)Cl,C04690004_decoy,CP3A4,Decoy,0,-8.15855,-8.73,-0.79,-6.692945095730684
O=CC1=C(c2ccccc2)OC(c2ccccc2)=C[C@@H]1c1ccccc1,C03185624_decoy,CP3A4,Decoy,0,-7.94059,-8.5,-0.94,-8.802800852520434
COc1ccc(/N=C/C=C/c2cccc(Br)c2)cc1Cl,C02893074_decoy,CP3A4,Decoy,0,-8.10512,-7.87,-1.62,-6.014221181770876
COc1ccc(/C=C2\SC=C(c3ccc(OC)cc3)S2)cc1,C00526892_decoy,CP3A4,Decoy,0,-7.98294,-7.36,-0.77,-5.827502576758938
CC(=O)OC1=CC(c2ccccc2)(c2ccccc2)c2ccccc21,C05064132_decoy,CP3A4,Decoy,0,-7.80401,-8.33,-2.14,-6.341686256163903
CCCCCN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)SC1=S,C05502599_decoy,CP3A4,Decoy,0,-9.75622,-6.16,-2.61,-6.812834963146157
N#C/C(=C/C=C\c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1,C05641037_decoy,CP3A4,Decoy,0,-9.8605,-8.85,-2.33,-7.386004333597568
CC(=O)O/C=C1\c2ccccc2CC[C@H]1c1ccc2ccccc2c1,C01599991_decoy,CP3A4,Decoy,0,-8.26332,-9.0,-1.58,-7.001462088426905
CC(=O)OC1=Cc2ccccc2[C@@H](c2ccccc2)c2ccccc21,C05663884_decoy,CP3A4,Decoy,0,-8.1913,-9.1,-4.38,-7.394254280853343
O=C(CCl)O[C@H](c1cc2ccccc2c2ccccc12)C(F)(F)F,C05739771_decoy,CP3A4,Decoy,0,-6.70632,-8.35,-1.92,-6.410636340676061
Cc1cccc(C)c1/C=C(\C#N)N=C(c1ccccc1)c1ccccc1,C05942992_decoy,CP3A4,Decoy,0,-7.74025,-8.81,-2.17,-7.468908665721552
N#C/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1,C06005378_decoy,CP3A4,Decoy,0,-5.06998,-8.44,-2.47,-5.476500395243521
Cc1ccc(Sc2sc(=O)n(C)c2Sc2ccc(C)cc2)cc1,C06721425_decoy,CP3A4,Decoy,0,-9.1951,-8.33,-2.67,-7.015271172595835
CSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C(C)(C)C)CC2,C09422730_decoy,CP3A4,Decoy,0,-7.78414,-8.62,-3.91,-6.103052357615968
O=C(Sc1cc2ccccc2nc1-c1ccccc1)c1ccccc1,C05572287_decoy,CP3A4,Decoy,0,-7.91171,-8.28,-4.69,-6.862797016267501
Cc1ccc(OC(=O)c2ccccc2I)c(C)c1,C14777067_decoy,CP3A4,Decoy,0,-7.05817,-6.73,-4.8,-5.230671278794761
Cc1cccc(OC(=O)c2ccc(C)c(I)c2)c1,C14778007_decoy,CP3A4,Decoy,0,-7.41616,-6.8,-2.8,-5.692449239230284
Cc1cccc(C)c1/C=C(/C#N)N=C(c1ccccc1)c1ccccc1,C19912019_decoy,CP3A4,Decoy,0,-7.35801,-9.96,-4.8,-7.490305268461856
Cc1ccc(Oc2cccc(Cl)c2C=O)c(Br)c1,C21514050_decoy,CP3A4,Decoy,0,-6.87025,-6.78,-3.55,-6.053029929328759
N#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)o1)c1ccccc1,C32115724_decoy,CP3A4,Decoy,0,-9.17734,-9.01,-3.89,-7.155143521125751
Cc1cccc(O[C@H](C)C(=O)c2ccc(Br)cc2)c1C,C35184345_decoy,CP3A4,Decoy,0,-7.1376,-6.96,-4.61,-5.893035102237881
CCc1cccc(-n2c(CCl)nc3cc(Br)ccc32)c1,C36898053_decoy,CP3A4,Decoy,0,-8.32481,-7.68,-4.35,-6.679385397897394
CCc1ccccc1-n1c([C@H](C)Cl)nc2cc(Br)ccc21,C36910659_decoy,CP3A4,Decoy,0,-8.17486,-7.22,-2.57,-6.1160071353790055
CC[C@@H]1CC[C@H](C#N)[C@H](Oc2cccc(I)c2)C1,C37153280_decoy,CP3A4,Decoy,0,-7.54477,-6.52,-2.4,-6.351974763483872
CC[C@@H]1CC[C@@H](C#N)[C@H](Oc2cccc(I)c2)C1,C37153284_decoy,CP3A4,Decoy,0,-7.75062,-8.02,-0.86,-5.607480278891525
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)c1sccc1Br,C37342566_decoy,CP3A4,Decoy,0,-8.84121,-6.58,-2.34,-6.465331799132339
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)c1sccc1Br,C37342570_decoy,CP3A4,Decoy,0,-8.72828,-7.62,-2.54,-6.660815764455972
N#C[C@H](C(=O)c1cccc(Cl)c1Cl)c1c(Cl)cccc1Cl,C37344169_decoy,CP3A4,Decoy,0,-8.24268,-7.72,-1.74,-6.095456998945477
N#C[C@H](C(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl,C37344175_decoy,CP3A4,Decoy,0,-8.14962,-7.53,-3.44,-6.375263985802052
O=C(C/C(=C1/CCc2ccccc2C1=O)c1ccccc1)c1ccccc1,C01041120_decoy,CP3A4,Decoy,0,-7.75902,-8.74,-2.38,-8.0173645139688
Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[C@@H]3C=C[C@H]2C3)cc1,C05160131_decoy,CP3A4,Decoy,0,-7.78681,-9.54,-2.22,-7.508135281927877
Clc1ccc(CSc2ccc(-c3cccs3)nn2)cc1Cl,C36716974_decoy,CP3A4,Decoy,0,-9.37896,-8.0,-1.62,-7.509994028076131
FC(F)(F)c1cccc(CSc2ccc(-c3cccs3)nn2)c1,C36716991_decoy,CP3A4,Decoy,0,-7.37088,-8.33,-4.44,-6.114853226742527
Cc1ccc(SC(=O)c2nc(C)sc2-c2ccccc2)cc1,C40326398_decoy,CP3A4,Decoy,0,-8.01828,-6.87,-2.3,-7.232878016041444
Cc1ccc(-c2cc(-c3ccsc3)nc(-c3cc(C)sc3C)c2)o1,C45367933_decoy,CP3A4,Decoy,0,-8.42514,-7.37,-3.73,-5.187687617195924
c1ccc2sc(Oc3ccc(C4SCCS4)cc3)nc2c1,C45396354_decoy,CP3A4,Decoy,0,-8.96901,-8.65,-2.83,-6.479461497973915
C/C(=C(/C#N)P(=S)(c1ccccc1)c1ccccc1)N1CCCC1,C03222729_decoy,CP3A4,Decoy,0,-6.11853,-9.58,-2.56,-6.444716123835373
Cc1ccc([C@H](C#N)C(=O)c2ccc(Br)cc2Cl)cc1,C55333192_decoy,CP3A4,Decoy,0,-8.10651,-8.02,-2.03,-6.533709546949273
Cc1ccc(/N=C/c2ccc(N3Cc4cc(C)c(C)cc4C3)cc2)cc1,C59501489_decoy,CP3A4,Decoy,0,-9.04824,-10.41,-1.68,-7.768381522428391
S=c1sc2ccccc2n1CN(c1ccccc1)c1ccccc1,C59503263_decoy,CP3A4,Decoy,0,-8.34584,-8.74,-2.56,-7.024855088252577
Cc1ccccc1SCc1cc(=O)oc2cc(Br)ccc12,C59929882_decoy,CP3A4,Decoy,0,-8.42512,-7.57,-2.56,-6.01716677335389
Clc1ccc(Cl)c(CSc2nc3ccccc3s2)n1,C61640001_decoy,CP3A4,Decoy,0,-9.08641,-7.55,-5.22,-5.79974596301102
C/C(CC(=O)N[C@@H](C)c1ccccc1)=N\NC(=O)C(c1ccccc1)c1ccccc1,C04904486_decoy,CP3A4,Decoy,0,-8.2513,-10.27,-2.48,-8.422645381269339
CCOc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1,C03242681_decoy,CP3A4,Decoy,0,-10.0655,-8.46,-2.21,-7.903867020763664
O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNc1ccccc1,C08819712_decoy,CP3A4,Decoy,0,-9.07098,-9.58,-1.49,-8.111617524889008
Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(O)cc3)C2=O)cc1,C08819750_decoy,CP3A4,Decoy,0,-8.1397,-9.08,-2.27,-8.019728692670816
CC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1,C09120402_decoy,CP3A4,Decoy,0,-6.71687,-9.68,-4.21,-7.054260751397591
O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccccc1F,C09391831_decoy,CP3A4,Decoy,0,-9.54057,-0.16,-3.68,-3.8150688128687
C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(N)=O,C03365079_decoy,CP3A4,Decoy,0,-8.81611,-7.93,-2.77,-8.375620948818325
CSc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c(-c3ccccc3)[nH]2)cc1,C09674083_decoy,CP3A4,Decoy,0,-11.1171,-8.54,-2.15,-9.281325243704568
CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1,C10810845_decoy,CP3A4,Decoy,0,-9.6771,-9.12,-4.66,-8.80466931322464
CCOC(=O)C1=C(CSc2ccc(F)c(F)c2)NC(=O)N[C@@H]1c1cccs1,C11117733_decoy,CP3A4,Decoy,0,-8.30385,-8.15,-3.29,-8.226853592269302
Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)cc1,C09394851_decoy,CP3A4,Decoy,0,-9.2348,-9.53,-2.95,-7.6609351926432
O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@@H]1OCCc2ccccc21,C11965719_decoy,CP3A4,Decoy,0,-9.23743,5.25,-4.05,-1.6830246923903611
CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(C)cc3)cc2c1,C00916770_decoy,CP3A4,Decoy,0,-8.7577,-9.06,-3.73,-7.734286244645514
COc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1,C00874477_decoy,CP3A4,Decoy,0,-8.04617,-9.28,-1.33,-7.106519126278371
CSCC[C@@H](NC(=O)c1sc(-c2ccsc2)nc1C)c1nc2ccccc2[nH]1,C12534954_decoy,CP3A4,Decoy,0,-11.5686,-8.07,-2.88,-9.046298694846614
Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C,C00874413_decoy,CP3A4,Decoy,0,-10.087,-9.34,-4.29,-8.789600343534559
Cc1ccc(NC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1,C00878925_decoy,CP3A4,Decoy,0,-10.1465,-9.19,-1.44,-8.305757799638323
Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C2CCCCC2)cc1,C14003760_decoy,CP3A4,Decoy,0,-9.29871,-9.28,-3.48,-10.751110177713716
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,C14200285_decoy,CP3A4,Decoy,0,-9.40915,-8.96,-2.75,-10.996247886310323
CCCN(CCC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OC)c(O)c1)N2,C14457489_decoy,CP3A4,Decoy,0,-9.45122,-9.54,-2.78,-8.56222206030116
CC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1,C14659344_decoy,CP3A4,Decoy,0,-9.39688,-8.54,-1.68,-6.808889521708739
Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1,C01222379_decoy,CP3A4,Decoy,0,-9.37558,-9.21,-4.03,-8.045503652283193
O=C(COc1ccccc1F)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C15889829_decoy,CP3A4,Decoy,0,-7.2537,-10.03,-3.39,-6.540839781037625
CCc1cccc(C)c1NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1,C16335029_decoy,CP3A4,Decoy,0,-9.53044,-8.67,-3.36,-7.175346021704528
C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)NCc1ccc(F)cc1,C16336802_decoy,CP3A4,Decoy,0,-8.62637,-8.88,-5.05,-7.541126198457583
CCc1ccccc1NC(=O)CNC(=O)COc1ccccc1C1SCCS1,C17902546_decoy,CP3A4,Decoy,0,-9.65066,-8.26,-1.84,-7.766329251901896
Cc1ccc(CSCCNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1,C18202246_decoy,CP3A4,Decoy,0,-9.30601,-8.62,-3.64,-8.09906369364925
CCCN(CCC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(OC)c(O)c1)N2,C20690893_decoy,CP3A4,Decoy,0,-9.88506,-9.25,-2.68,-8.43867402321918
CCCN(CCC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(O)c(OC)c1)N2,C20693613_decoy,CP3A4,Decoy,0,-9.63122,-9.37,-3.25,-8.434232128895879
NC(=O)CCn1c(SCc2ccccc2Br)nnc1-c1cccs1,C23370677_decoy,CP3A4,Decoy,0,-9.54495,-7.37,-4.49,-7.262900033157056
O=C(Nc1ccccc1SC1CCCC1)c1ccc(S(=O)(=O)NC2CC2)cc1,C24579663_decoy,CP3A4,Decoy,0,-9.79268,-8.95,-3.5,-7.969568417222465
C[C@H](NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1,C24630641_decoy,CP3A4,Decoy,0,-8.74531,-8.58,-1.97,-7.654875518548896
Cc1nc(-c2ccc(CCNC(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)cc2)cs1,C24657840_decoy,CP3A4,Decoy,0,-9.63804,-10.08,-3.28,-8.524689453615608
Cc1nc(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)sc1CC(N)=O,C24901637_decoy,CP3A4,Decoy,0,-10.0298,-8.98,-2.05,-9.61499599897838
CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1,C32111856_decoy,CP3A4,Decoy,0,-9.89722,-7.07,-3.22,-7.147197948106176
CCc1ccccc1NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3,C25471448_decoy,CP3A4,Decoy,0,-10.4434,-8.84,-2.2,-7.564964811595863
O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1SCC(F)(F)F,C36390725_decoy,CP3A4,Decoy,0,-8.16923,-10.08,-2.17,-7.808226513931687
Cc1ccccc1[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)c1ccc(O)cc1,C36530717_decoy,CP3A4,Decoy,0,-8.59308,-9.65,-4.5,-8.790461027066526
C/C=C/[C@@H](C(=O)NC(C)(C)C)N(C(=O)C(O)(c1ccccc1)c1ccccc1)C(C)(C)C,C36588705_decoy,CP3A4,Decoy,0,-5.84082,-8.07,-3.85,-6.931416510716784
C[C@H](CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1,C36622229_decoy,CP3A4,Decoy,0,-9.78298,-9.12,-1.65,-8.440938972176124
NC(=O)CCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,C37123946_decoy,CP3A4,Decoy,0,-7.08145,-8.87,-4.55,-7.296315276232463
C=CCN1C(SCc2cccc(F)c2)=NN[C@@H]1CN(C)Cc1c[nH]c2ccccc12,C39479249_decoy,CP3A4,Decoy,0,-9.99409,-8.07,-4.91,-8.069662686650766
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(F)c(Cl)c2)cc1,C21410747_decoy,CP3A4,Decoy,0,-10.3095,-8.14,-2.38,-7.381485914376221
CC(C)CC[C@H](C)NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,C36703599_decoy,CP3A4,Decoy,0,-10.1539,-8.24,-3.67,-10.363157683069096
CC(C)[C@@H](C)N(Cc1cc(N)ccc1N(C)C)S(=O)(=O)c1cccc(Cl)c1,C06723731_decoy,CP3A4,Decoy,0,-8.68846,-8.8,-4.96,-8.67668214110095
Cc1ccc(C)c2[nH]c(=O)c(CN(C(=S)NC[C@H]3CCCO3)C3CCCC3)cc12,C00878662_decoy,CP3A4,Decoy,0,-9.28364,-8.78,-2.29,-7.966004309710208
C=C(NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1cccnc1,C02629915_decoy,CP3A4,Decoy,0,-10.3941,1.16,-1.62,-3.5541413587634163
CNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)CCc2ccc(Br)cc2)c1,C59967544_decoy,CP3A4,Decoy,0,-8.21737,-8.51,-2.38,-8.436975595425956
CC[C@@]1(c2ccc(NC(=O)CCCSc3ccc(Cl)cc3)cc2)CCC(=O)NC1=O,C59989434_decoy,CP3A4,Decoy,0,-9.31178,-8.79,-3.85,-6.954639090606819
C#CCOc1ccc(CCNC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1,C60188897_decoy,CP3A4,Decoy,0,-8.1179,-8.36,-3.04,-7.780602437687706
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N2,C03874160_decoy,CP3A4,Decoy,0,-10.6034,-9.56,-3.87,-9.28731831919326
COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1,C06190852_decoy,CP3A4,Decoy,0,-10.6614,-10.16,-2.63,-10.315509869649963
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1,C06631427_decoy,CP3A4,Decoy,0,-10.0283,-8.68,-2.09,-9.607513384457048
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C08214530_decoy,CP3A4,Decoy,0,-10.6399,-11.73,-1.41,-8.872296819254123
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(O)cc1,C12473896_decoy,CP3A4,Decoy,0,-9.49384,-9.01,-1.57,-8.097507794188504
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1OC,C12477186_decoy,CP3A4,Decoy,0,-10.0446,-9.95,-4.18,-10.251865996863806
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(CC[NH+]2CCOCC2)C(=O)c2snc(C(N)=O)c2N)cc1,C12479414_decoy,CP3A4,Decoy,0,-10.3514,-9.73,-4.17,-10.8144234959881
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O,C12479837_decoy,CP3A4,Decoy,0,-10.1394,-9.03,-4.79,-8.980895399387173
Cc1c(Cl)ccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21,C12880066_decoy,CP3A4,Decoy,0,-10.6351,-10.03,-1.48,-9.402113430312111
Cc1c(Cl)ccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21,C08789697_decoy,CP3A4,Decoy,0,-11.1725,-9.94,-2.77,-9.85811675821142
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,C12516992_decoy,CP3A4,Decoy,0,-8.98905,-8.44,-2.57,-7.546909780893225
CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccc(OCC(N)=O)cc3)nnn2-c2nonc2N)cc1,C13514541_decoy,CP3A4,Decoy,0,-9.82246,-9.08,-2.63,-7.925045325345016
O=C(Nc1cc(C(=O)Nc2ccccc2O)cc(C(=O)Nc2ccccc2O)c1)c1ccc([N+](=O)[O-])cc1,C03143020_decoy,CP3A4,Decoy,0,-8.76122,-5.72,-3.25,-6.303543021855082
O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,C14684800_decoy,CP3A4,Decoy,0,-13.2633,-10.04,-4.17,-11.531586225886029
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C15450001_decoy,CP3A4,Decoy,0,-10.9493,-11.16,-2.11,-8.550929418288844
Nc1cc(N)cc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cc(N)cc(N)c6)nc5c4)ccc3o2)c1,C20494168_decoy,CP3A4,Decoy,0,-11.0471,-11.32,-2.94,-10.261271034799185
CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc1,C20527662_decoy,CP3A4,Decoy,0,-10.2666,-9.54,-4.82,-7.976802236926636
COc1ccc(NC(=O)C[C@H]2SC(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)=NC2=O)cc1,C20559588_decoy,CP3A4,Decoy,0,-10.4239,-10.49,-3.75,-9.529251610067185
Cc1cccc(NC(=O)C[C@H]2SC(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)=NC2=O)c1C,C20559614_decoy,CP3A4,Decoy,0,-10.1345,-10.69,-4.31,-9.206372225166165
CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1,C20832820_decoy,CP3A4,Decoy,0,-11.086,-8.45,-2.75,-8.052619210014887
C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1)c1ccc([N+](=O)[O-])cc1,C20838012_decoy,CP3A4,Decoy,0,-10.29,-8.94,-2.93,-7.252629706589365
COC(=O)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1,C20906184_decoy,CP3A4,Decoy,0,-10.6175,-9.35,-1.98,-8.088130324803394
CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(O)c3)n2)cc1,C20906550_decoy,CP3A4,Decoy,0,-11.3642,-8.7,-3.39,-7.934994720435109
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)cc1,C20914966_decoy,CP3A4,Decoy,0,-10.8339,-8.61,-1.97,-7.829947977488514
CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1,C20916251_decoy,CP3A4,Decoy,0,-10.6254,-10.52,-3.09,-7.8843761797907055
C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1,C20916266_decoy,CP3A4,Decoy,0,-9.93249,-9.42,-4.56,-8.939749049088054
CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)cc3)n2N)cc1,C20917635_decoy,CP3A4,Decoy,0,-10.3966,-9.6,-4.01,-8.085970468706515
Nn1c(N/N=C/c2ccc(O)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1,C21315736_decoy,CP3A4,Decoy,0,-10.6798,-10.71,-2.89,-8.521482140888088
Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1,C21319416_decoy,CP3A4,Decoy,0,-9.43533,-10.07,-2.18,-7.751677188190995
CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2N)c(O)c1,C21325916_decoy,CP3A4,Decoy,0,-9.67432,-8.47,-4.5,-7.152920982617142
CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3SC)n2N)c(O)c1,C21325925_decoy,CP3A4,Decoy,0,-10.969,-9.44,-3.96,-9.508334347263093
Cc1c2oc3c(C)ccc(C(=O)N[C@H](C=O)[C@@H](C)O)c3nc-2c(C(=O)N[C@H](C=O)[C@@H](C)O)c(N)c1=O,C22055376_decoy,CP3A4,Decoy,0,-9.97069,-10.03,-3.75,-12.188373514498352
C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccc(S(N)(=O)=O)cc1,C32971709_decoy,CP3A4,Decoy,0,-10.86,-10.43,-4.11,-8.970519499076776
CC(C)CN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,C32994602_decoy,CP3A4,Decoy,0,-10.0323,-9.37,-1.87,-9.63921062092008
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](CCCNC(N)=O)(C(=O)[O-])[NH2+][C@H]3c2ccc(C#N)cc2)cc1Cl,C33519203_decoy,CP3A4,Decoy,0,-9.88849,-9.59,-1.53,-9.863919040434018
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](CCCNC(N)=O)(C(=O)[O-])[NH2+][C@H]3c2cc(C)ccc2C)cc1,C33703737_decoy,CP3A4,Decoy,0,-9.57025,-10.13,-2.12,-9.72656624135148
CC(C)C[C@@H]1N[C@@H]2CSSC[C@H](NC2=O)C(=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O,C35271016_decoy,CP3A4,Decoy,0,-9.93471,-9.8,-2.36,-9.441680260531829
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c1,C12714910_decoy,CP3A4,Decoy,0,-9.91112,-9.28,-4.91,-8.62286787970865
CN(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,C06135957_decoy,CP3A4,Decoy,0,-9.8382,-8.0,-3.64,-9.26633043551406
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1,C06601063_decoy,CP3A4,Decoy,0,-10.1173,-9.59,-4.45,-9.467285148242487
CCOC(=O)c1ccc(NC(=O)CS[C@@H]2NN[C@H]([C@@H]3C=C(c4ccc(OC)cc4)N=N3)N2N)cc1,C38990325_decoy,CP3A4,Decoy,0,-9.96563,-8.79,-3.19,-7.192975632233218
C=CCSC1=NC(=O)[C@H]([C@H](c2ccc([N+](=O)[O-])cc2)c2c(N)nc(SCC=C)[nH]c2=O)C(N)=N1,C39290086_decoy,CP3A4,Decoy,0,-10.1764,-8.98,-2.75,-9.685831372781124
NC(=O)c1c(Nc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2[N+](=O)[O-])sc2c1CCC2,C41302037_decoy,CP3A4,Decoy,0,-8.48976,-9.37,-4.38,-8.732972626520619
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc(N)cc3)n2)sc2c1CCCC2,C59309532_decoy,CP3A4,Decoy,0,-12.6879,-9.13,-3.4,-10.046650375007763
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(N)cc3)n2)sc2c1CCC2,C59309564_decoy,CP3A4,Decoy,0,-11.0012,-9.24,-3.07,-9.38659966248728
NC(=O)c1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2C(N)=O)s1,C59449436_decoy,CP3A4,Decoy,0,-10.5598,-9.52,-3.28,-10.138593431413527
CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3O)n2)cc1,C59830512_decoy,CP3A4,Decoy,0,-10.6809,-9.02,-3.88,-7.677165156273505
C=CCn1nc(C)c(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1C,C59831562_decoy,CP3A4,Decoy,0,-10.5303,-8.74,-2.78,-9.027733672579794
Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N,C59914379_decoy,CP3A4,Decoy,0,-10.1389,-8.43,-1.9,-7.251122655201503
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)c2ccccc2N[C@@H]1O,C64098018_decoy,CP3A4,Decoy,0,-9.5465,-11.54,-4.35,-10.144526880184667
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1,C04283489_decoy,CP3A4,Decoy,0,-9.92451,-9.63,-4.03,-8.371334181066592
CCCCNC(=O)OCc1c(COC(=O)NCCCC)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2,C05439390_decoy,CP3A4,Decoy,0,-11.4507,-8.32,-1.17,-8.797792087860271
CCOc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC,C08813481_decoy,CP3A4,Decoy,0,-10.1604,-9.99,-3.37,-8.648197663701877
CCOC(=O)COc1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC,C10000108_decoy,CP3A4,Decoy,0,-10.7213,-8.21,-3.52,-8.801144392413127
CCCCCOc1c(/C=N/NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cccc1OC,C10001505_decoy,CP3A4,Decoy,0,-8.85029,-8.51,-2.13,-8.113916572827916
CCCCCOc1c(/C=N/NC(=O)[C@@H](NC(=O)c2cccc(Cl)c2)C(C)C)cccc1OC,C10042093_decoy,CP3A4,Decoy,0,-9.03952,-7.92,-4.09,-7.887431485996689
COc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(OC)cc2)c2ccc(C)cc2)cc1,C10381833_decoy,CP3A4,Decoy,0,-8.81256,-8.38,-3.93,-7.889312694232141
CCOCCOc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OCCOCC)cc1,C10507689_decoy,CP3A4,Decoy,0,-8.72275,-8.9,-2.22,-9.958462748866925
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)sc(C)c1CC,C13095456_decoy,CP3A4,Decoy,0,-10.1186,-8.97,-2.87,-9.17389590491345
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)N/N=C(\C)c1ccc(OC)cc1OC,C13882021_decoy,CP3A4,Decoy,0,-10.4869,-8.35,-4.16,-9.451192762681435
Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CCC(=O)OCCCc4ccccc4)cc3)sc2c1,C13999023_decoy,CP3A4,Decoy,0,-10.5848,-9.08,-3.63,-10.158017529273344
Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)c1,C14034455_decoy,CP3A4,Decoy,0,-10.6621,-8.79,-2.96,-9.501098674769148
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1,C14036934_decoy,CP3A4,Decoy,0,-12.1036,-8.54,-2.92,-9.67396002481091
C=CCOc1ccc(/C=N/NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,C14923358_decoy,CP3A4,Decoy,0,-9.3712,-8.84,-4.58,-8.608940204744957
CCCCNC(=O)N(CCCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C,C16436776_decoy,CP3A4,Decoy,0,-9.37405,-9.23,-2.16,-9.017536381199072
CCCCN(Cc1ccco1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1C(=O)NCCC,C16531218_decoy,CP3A4,Decoy,0,-9.06835,-10.29,-3.72,-9.335054610728536
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCNC(C)=O)cc1,C20115086_decoy,CP3A4,Decoy,0,-9.69322,-9.3,-4.51,-9.746329320828522
CCCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1nc(CO)n2CCC,C25058975_decoy,CP3A4,Decoy,0,-9.98326,-9.03,-5.0,-9.540947763809074
CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1,C25577807_decoy,CP3A4,Decoy,0,-10.983,-8.11,-2.94,-8.798745124203688
CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OCC)cc1)C(Cl)(Cl)Cl,C25758746_decoy,CP3A4,Decoy,0,-10.4259,-7.61,-5.08,-7.809907029774014
C=COCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCOC=C)cc2)cc1,C25761173_decoy,CP3A4,Decoy,0,-10.2833,-7.38,-3.85,-9.539095959017931
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)c(OC)c1,C35164733_decoy,CP3A4,Decoy,0,-10.6881,-8.3,-3.83,-9.145205406599128
CCCC[C@H](CC)C(=O)Nc1ccc([C@@H]2NC(=S)N(CC)C(C)=C2C(=O)OCC(C)C)cc1,C35729605_decoy,CP3A4,Decoy,0,-9.75901,-7.82,-4.26,-8.442132253364063
COc1cc(/C=C/S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1ccc(Cl)cc1,C12951400_decoy,CP3A4,Decoy,0,-10.6618,-8.92,-3.03,-9.081715581393931
CCCCNC(=O)[C@H](c1ccc(O)c(OC)c1)N(Cc1ccco1)C(=O)C[C@@H](C)c1ccccc1,C36501991_decoy,CP3A4,Decoy,0,-10.1147,-9.67,-3.57,-9.107896288374777
CCCCCCN(C(=O)c1ccccc1O)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccco1,C36512556_decoy,CP3A4,Decoy,0,-9.21698,-9.49,-3.46,-9.304276788874422
CCCCCCN(C(=O)c1ccc(O)cc1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)C(CC)CC,C36514346_decoy,CP3A4,Decoy,0,-10.7444,-9.12,-2.47,-10.04253963977269
CCCCCCN(C(=O)CCS)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36515415_decoy,CP3A4,Decoy,0,-10.9478,-8.5,-4.4,-11.710244649816188
CCCCCCN(C(=O)CCS)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)c(OC)c1,C36515605_decoy,CP3A4,Decoy,0,-11.5776,-8.24,-3.08,-10.736979851548336
CCCCCCN(C(=O)C=C(C)C)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36516741_decoy,CP3A4,Decoy,0,-8.9869,-9.75,-4.73,-9.214446394216676
CCCCCCN(C(=O)C=C(C)C)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)c(OC)c1,C36516936_decoy,CP3A4,Decoy,0,-9.7772,-9.19,-3.96,-9.689618897209831
CCCCCCN(C(=O)[C@@H]1CCC(=O)N1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1cccc(O)c1,C36519166_decoy,CP3A4,Decoy,0,-9.23484,-9.17,-3.82,-9.353164662782952
CCCCCCN(C(=O)[C@@H]1CCC(=O)N1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)[C@@H](C)c1ccccc1,C36519357_decoy,CP3A4,Decoy,0,-9.28061,-8.94,-4.57,-9.548893054908415
CCCCCCN(C(=O)[C@@H]1CCC(=O)N1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1,C36519674_decoy,CP3A4,Decoy,0,-9.53711,-9.04,-3.35,-8.83527472310189
CCCCCCN(C(=O)CCCC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1cccc(O)c1,C36522776_decoy,CP3A4,Decoy,0,-9.97197,-9.34,-3.87,-10.261522836185495
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)C)c1ccc(O)c(OC)c1,C36557769_decoy,CP3A4,Decoy,0,-9.67785,-9.09,-4.67,-8.52699399632661
CCCC[C@H](CC)C(=O)N(CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36564433_decoy,CP3A4,Decoy,0,-8.46234,-9.17,-4.27,-8.735298975729336
CCCCC/C=C/C(=O)N([C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1cccc(O)c1)C(C)(C)C,C36581869_decoy,CP3A4,Decoy,0,-9.4932,-9.45,-3.96,-9.36799108506868
COc1ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC,C04527864_decoy,CP3A4,Decoy,0,-9.23571,-7.89,-3.72,-8.545702001190035
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(O)cc1,C40019283_decoy,CP3A4,Decoy,0,-10.5516,-8.35,-4.44,-9.330528932303809
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(C)c(O)c(C)c1,C40019836_decoy,CP3A4,Decoy,0,-11.0814,-8.11,-4.83,-10.014223376092916
CCCCCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC)cc1OC,C39911683_decoy,CP3A4,Decoy,0,-10.2415,-8.88,-3.27,-9.265539296897098
CCCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(OCCCC)c(OCC)c1,C39912045_decoy,CP3A4,Decoy,0,-10.0311,-8.74,-2.81,-9.311753537306911
C=CC[NH2+][C@H](c1ccc(Br)cc1)[C@@H](CN(CC=C)S(=O)(=O)c1ccc(F)cc1)C(=O)[O-],C43209073_decoy,CP3A4,Decoy,0,-8.65395,-7.77,-4.4,-7.850925216516814
CCCCC[NH2+][C@@H](c1ccc(Cl)cc1)[C@H](CN(CCCCC)S(=O)(=O)c1ccc(F)cc1)C(=O)[O-],C43209086_decoy,CP3A4,Decoy,0,-9.40779,-9.0,-3.0,-9.947215047870404
CCCCC(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)c(OC)c1,C36604021_decoy,CP3A4,Decoy,0,-9.1909,-8.44,-3.49,-8.739173014924889
C=CCc1cc(/C=N\NC(=O)CC[C@H](O)c2ccc(OCC)cc2)ccc1OCC(=O)OCC,C58895177_decoy,CP3A4,Decoy,0,-9.50403,-7.86,-3.01,-7.788207237161497
C=CCc1cc(/C=N\NC(=O)CC[C@@H](O)c2ccc(OCC)cc2)cc(OC)c1OCc1ccccc1F,C58895265_decoy,CP3A4,Decoy,0,-10.0848,-9.03,-3.24,-9.210025801117888
C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1nnc(S[C@@H](C)CC)s1,C59265661_decoy,CP3A4,Decoy,0,-9.91896,-8.17,-5.16,-8.34487455491035
CCN(C(=O)c1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1)c1ccccc1,C66201763_decoy,CP3A4,Decoy,0,-11.2456,-9.76,-3.08,-10.512687615831505
O=C(N[C@H]([NH+]1CCOCC1)C(Cl)(Cl)Cl)N[C@H]([NH+]1CCOCC1)C(Cl)(Cl)Cl,C03137448_decoy,CP3A4,Decoy,0,-10.6057,-6.91,-4.94,-8.305159613917047
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccc(C(C)C)cc3)[NH+]21,C08636055_decoy,CP3A4,Decoy,0,-11.0507,-9.46,-2.78,-9.120791445924803
O[C@@H](COc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)cc1)C[NH+]1CCOCC1,C09075361_decoy,CP3A4,Decoy,0,-10.1498,-8.79,-2.77,-8.969905056702055
COc1ccc([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc1C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1C,C02109398_decoy,CP3A4,Decoy,0,-10.9518,25.83,-3.88,6.214004234921425
COC(=O)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2,C12047442_decoy,CP3A4,Decoy,0,-9.79501,-10.32,-2.91,-10.51994013867036
Cc1ccc2cc(C[NH+](CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1C,C12832943_decoy,CP3A4,Decoy,0,-9.75804,-10.25,-2.11,-10.685064556151811
CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[NH+](Cc1ccc(C[NH+]3CCCCC3)s1)CC2,C19770581_decoy,CP3A4,Decoy,0,-11.1389,-9.51,-3.48,-8.38329006147618
Cc1ccc(-c2n[nH+]c(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CC[NH+](C)CC1,C19890452_decoy,CP3A4,Decoy,0,-8.81829,-9.88,-1.97,-7.449345712642345
O=C(Nc1sc2c(c1[C@H](c1ccncc1)[NH+]1CCN(c3cccc[nH+]3)CC1)CCCC2)c1ccco1,C38546831_decoy,CP3A4,Decoy,0,-9.688,-9.7,-1.81,-8.801319156605528
COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)C[NH+]1CCN(c2cccc(C)c2)[C@@H](C)C1,C38603970_decoy,CP3A4,Decoy,0,-9.41369,-10.63,-3.15,-8.878736566090717
COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1,C38604844_decoy,CP3A4,Decoy,0,-9.51853,-9.39,-3.91,-7.843583966177864
COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)[C@H](C)N1CC[NH+](C2CCCCC2)CC1,C38605575_decoy,CP3A4,Decoy,0,-10.276,-9.02,-3.75,-10.096139036101942
COC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1,C38609929_decoy,CP3A4,Decoy,0,-9.6931,-9.21,-1.48,-8.290626884665498
NC(=O)C1CC[NH+](CCOc2ccc([C@H]3[NH+]=NC=C3c3ccc(Br)cc3)c(O)c2)CC1,C38782417_decoy,CP3A4,Decoy,0,-9.40993,-8.22,-3.54,-7.758443902653463
[NH3+][C@H]1[C@H](C(=O)NCCc2ccccc2)c2nc3ccccc3nc2N1/N=C/C1=c2ccccc2=[NH+]C1,C38798595_decoy,CP3A4,Decoy,0,-7.5499,-11.44,-3.78,-8.158206363624936
CN(C)S(=O)(=O)c1cccc([C@H]2NN(c3ccccc3)C=C2/C=C(/C#N)C2[NH+]=c3ccccc3=[NH+]2)c1,C39143181_decoy,CP3A4,Decoy,0,-9.36442,-11.16,-3.36,-8.894143685988373
Cc1ccc(-c2nnc(C[NH+]3CCN(c4cc(Nc5cccc(Br)c5)nc[nH+]4)CC3)o2)cc1,C39301647_decoy,CP3A4,Decoy,0,-7.02071,-10.34,-3.68,-6.5928721346451855
C[NH+](C)CC(C)(C)CNC(=O)[C@H]1CN(C(=O)c2ccc(Br)cc2)CC12CC[NH2+]CC2,C39630724_decoy,CP3A4,Decoy,0,-10.3247,-8.71,-3.77,-8.3164171440603
COc1ccc(OC)c(C(=O)N2C[C@@H](C(=O)NCc3cn4ccc(C)cc4[nH+]3)C3(CC[NH2+]CC3)C2)c1,C39670209_decoy,CP3A4,Decoy,0,-10.098,-9.94,-2.07,-11.042752946279563
CCc1ccc(C(=O)N2C[C@@H](C(=O)NCCC3=c4cc(C#N)ccc4=[NH+][C@@H]3C)C3(CC[NH2+]CC3)C2)cc1,C39674665_decoy,CP3A4,Decoy,0,-9.34816,-10.82,-2.88,-8.90287589753158
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCC3=c4cc(C#N)ccc4=[NH+][C@H]3C)C3(CC[NH2+]CC3)C2)c(OC)c1,C39674677_decoy,CP3A4,Decoy,0,-9.96879,-10.31,-4.03,-9.08678224899527
O=C(NC1CCN(c2cccc[nH+]2)CC1)[C@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC12CC[NH2+]CC2,C39687389_decoy,CP3A4,Decoy,0,-9.69718,-4.66,-3.18,-7.10178004343473
CCOc1ccc(C(=O)N2C[C@H](C(=O)NC3CCN(c4[nH+]cccc4C)CC3)C3(CC[NH2+]CC3)C2)cc1,C39687590_decoy,CP3A4,Decoy,0,-10.3691,-0.09,-3.11,-4.774682756581183
O=C(NCC1CC[NH+](C2CCCC2)CC1)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC12CC[NH2+]CC2,C39689103_decoy,CP3A4,Decoy,0,-10.1691,-11.0,-3.09,-8.904029246733794
CCc1ccc2c(c1)=C[C@@H]([C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccccc3OC)CC1)C(=O)[NH+]=2,C39710464_decoy,CP3A4,Decoy,0,-10.0174,-9.96,-3.68,-8.957189065101167
CCc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccc(OC)cc3)CC1)C(=O)[NH+]=2,C39710474_decoy,CP3A4,Decoy,0,-9.25333,-10.08,-1.59,-8.43822883851272
CCc1ccc2c(c1)=C[C@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccc(OC)cc3)CC1)C(=O)[NH+]=2,C39710475_decoy,CP3A4,Decoy,0,-10.3189,-10.95,-3.15,-9.781702338370076
COc1ccccc1N1CC[NH+]([C@H]([C@H]2C=c3cc(C)c(C)cc3=[NH+]C2=O)[C@@H]2N=NNN2C(C)(C)C)CC1,C39711213_decoy,CP3A4,Decoy,0,-9.67832,-11.55,-1.74,-9.42755368059032
COc1ccc(N2CC[NH+]([C@H]([C@@H]3C=c4cc(C)c(C)cc4=[NH+]C3=O)[C@@H]3N=NNN3C(C)(C)C)CC2)cc1,C39711222_decoy,CP3A4,Decoy,0,-9.94845,-10.79,-1.78,-9.494055568386564
COc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccccc3F)CC1)C(=O)[NH+]=2,C39711317_decoy,CP3A4,Decoy,0,-9.2355,-10.89,-3.35,-8.608111530979905
O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H](CO)[NH+]2CCC(C3=c4cccnc4=[NH+]C3)CC2)CC1,C52550571_decoy,CP3A4,Decoy,0,-11.5834,-10.59,-3.22,-9.41611988105655
O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@@H](CO)[NH+]2CCC(C3=c4cccnc4=[NH+]C3)CC2)CC1,C52550573_decoy,CP3A4,Decoy,0,-10.5844,-11.75,-3.15,-9.386654606204702
C[C@H]1CCCC[C@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O,C13388266_decoy,CP3A4,Decoy,0,-10.8795,7.86,-3.12,-1.1464593631494528
CCC1=NN2C(=O)C=C(COc3ccc(/C=C(\C#N)C4[NH+]=c5ccccc5=[NH+]4)cc3OC)N[C@H]2S1,C63490987_decoy,CP3A4,Decoy,0,-9.85594,-10.22,-1.43,-10.719251860769226
CCOc1cc(N2CC(=O)C([C@@H]3[NH+]=c4ccc(C)cc4=[NH+]3)=C2N)c(OCC)cc1NC(=O)c1ccccc1,C63515073_decoy,CP3A4,Decoy,0,-8.46037,-10.26,-3.88,-10.364551936148668
COc1ccc(C2=NN(C3[NH+]=c4ccccc4=[NH+]3)C(=O)/C2=C\Nc2cc(OC)c(Cl)cc2OC)cc1,C63617128_decoy,CP3A4,Decoy,0,-8.40478,11.65,-2.2,1.328967557513085
Cc1ccc(C)c(S(=O)(=O)[C@@H]2N=NN3c4ccccc4C(NCCC4=c5ccccc5=[NH+]C4)=[NH+][C@@H]23)c1,C63669077_decoy,CP3A4,Decoy,0,-9.48327,-11.25,-3.17,-8.625345709417854
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC4[NH+]=c5ccccc5=[NH+]4)C3)ccc21,C63698358_decoy,CP3A4,Decoy,0,-8.70281,-11.0,-3.64,-8.46960173664279
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC4[NH+]=c5ccccc5=[NH+]4)C3)ccc21,C63698359_decoy,CP3A4,Decoy,0,-8.54895,-10.58,-3.92,-8.718992317421085
CC1=C(CCC2=[NH+]C3=c4ccccc4=[NH+][C@@H](SCC(=O)Nc4ccccc4C)N3N2)[C@@H](C)N=N1,C63708265_decoy,CP3A4,Decoy,0,-8.99992,-10.54,-2.77,-8.291195138332867
CC1=C(CCC2=[NH+]C3=c4ccccc4=[NH+][C@H](SCC(=O)Nc4ccc(C)c(F)c4)N3N2)[C@@H](C)N=N1,C63708330_decoy,CP3A4,Decoy,0,-9.7802,-10.21,-3.86,-8.72123571497355
CC[C@H](S[C@@H]1[NH+]=c2ccccc2=C2[NH+]=C(CCC3=C(C)N=N[C@@H]3C)NN21)C(=O)Nc1ccccc1F,C63708334_decoy,CP3A4,Decoy,0,-12.2641,-10.21,-1.86,-11.327874865401228
COC(=O)[C@@H]1[C@H](NC(C)=O)c2cc(N[C@H](C)CSC)c[nH+]c2N1CCC1=c2ccccc2=[NH+]C1,C63994128_decoy,CP3A4,Decoy,0,-8.82362,-8.57,-4.4,-7.844500520353478
C/C=C(\C)CNc1c[nH+]c2c(c1)[C@@H](NC(=O)COC)[C@@H](C(=O)OC)N2CCC1=c2ccccc2=[NH+]C1,C63994296_decoy,CP3A4,Decoy,0,-10.6853,-8.88,-1.66,-9.467464545790154
COC(=O)[C@H]1[C@H](NC(C)=O)c2cc(NCc3ccc(C)cc3)c[nH+]c2N1CCC1=c2ccccc2=[NH+]C1,C63994385_decoy,CP3A4,Decoy,0,-9.89886,-11.6,-4.25,-9.24526319702982
CN(CC1[NH+]=c2ccccc2=[NH+]1)C(=O)c1cc(NC(=O)[C@@H]2CCCO2)c2c(c1)N[C@H](C1CCC1)N2C,C64006276_decoy,CP3A4,Decoy,0,-9.79139,-11.7,-3.89,-9.432258530604404
Cc1ncc2c(c1CNC(=O)C[NH+]1CCCCC1)CCN(C(=O)CCC1=c3ccccc3=[NH+]C1)C2,C64040317_decoy,CP3A4,Decoy,0,-9.58022,-11.37,-2.01,-9.468515500955096
Cc1ccc2c(c1)=[NH+][C@H]([C@@H](C)NC(=O)c1cn(CC(C)C)cc(C(=O)N3CCCCCC3)c1=O)[NH+]=2,C64044329_decoy,CP3A4,Decoy,0,-7.83371,-11.15,-3.24,-7.744688949060909
Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCC(=O)NCC4[NH+]=c5ccccc5=[NH+]4)n32)cc1,C64427109_decoy,CP3A4,Decoy,0,-9.1135,-11.33,-1.85,-8.579084502045946
N#C[C@@H]1[C@@H]2CCCC[C@@H]2S[C@H]1NC(=O)CCc1nc(CS[C@@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)no1,C64604329_decoy,CP3A4,Decoy,0,-10.5208,-9.89,-3.04,-8.207554145303082
CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1,C08751400_decoy,CP3A4,Decoy,0,-9.90156,-9.64,-3.16,-8.884328375119605
COc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)Nc1ccc(N3CCOCC3)cc1)CC2,C08899187_decoy,CP3A4,Decoy,0,-11.1498,-9.68,-4.89,-11.542492112284434
CC[C@H](C)[NH+](CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)Cc1ccco1,C09433781_decoy,CP3A4,Decoy,0,-8.83363,-8.98,-2.48,-8.284217554284846
Cc1c(C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2n1C[C@@H](O)C[NH+]1CCCC1,C09612154_decoy,CP3A4,Decoy,0,-10.7227,-9.55,-2.08,-9.186449599555488
O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1cccc2ccccc12,C02634131_decoy,CP3A4,Decoy,0,-9.95352,-10.39,-3.15,-9.608406028504255
CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1,C09936580_decoy,CP3A4,Decoy,0,-8.2264,-8.72,-2.53,-7.671699552289352
CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1,C09936584_decoy,CP3A4,Decoy,0,-9.94171,-8.65,-2.3,-8.438380986416492
COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CC[NH+](Cc1c(F)cccc1F)C2,C11966317_decoy,CP3A4,Decoy,0,-10.1164,-9.69,-3.19,-9.094218275548767
O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1,C12027706_decoy,CP3A4,Decoy,0,-11.3868,-9.38,-4.02,-8.114273310020678
Cc1ccc(C[NH+](Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1,C13033385_decoy,CP3A4,Decoy,0,-8.62862,-11.32,-3.19,-8.905071644784826
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1,C13117263_decoy,CP3A4,Decoy,0,-10.9687,-9.05,-4.53,-8.671578945574828
CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)C[NH+]1Cc1ccccc1O,C11789622_decoy,CP3A4,Decoy,0,-11.1049,-10.45,-1.78,-9.131417668207012
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1,C09471279_decoy,CP3A4,Decoy,0,-10.1515,-9.23,-4.11,-8.401738321259039
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1,C09424806_decoy,CP3A4,Decoy,0,-10.3753,-9.28,-2.54,-9.865601100196448
COc1ccccc1[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[NH+](C)C,C14514805_decoy,CP3A4,Decoy,0,-9.12951,-9.24,-3.84,-10.187366637072714
CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(Br)c1,C14554541_decoy,CP3A4,Decoy,0,-9.26781,-9.14,-3.89,-8.14804010810509
COc1ccc(CN(C(=O)/C=C/c2cccs2)C2(C(=O)Nc3ccccc3)CC[NH+](C)CC2)cc1,C16756562_decoy,CP3A4,Decoy,0,-9.45078,-9.81,-3.02,-9.438238040103457
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)CC1,C18128444_decoy,CP3A4,Decoy,0,-10.568,-8.91,-3.74,-9.850095598958251
Cc1ccc(OC[C@H](O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C)c1,C19363152_decoy,CP3A4,Decoy,0,-9.53707,-10.15,-2.35,-8.951096110794074
CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCN2CC[NH+](C)CC2)CC1,C20597900_decoy,CP3A4,Decoy,0,-9.66286,-9.48,-4.56,-8.701138893585227
Cc1cccc(N2CC[NH+](CCCNC(=O)CCC(=O)N3Cc4cccn4-c4ccccc43)C[C@@H]2C)c1,C21663687_decoy,CP3A4,Decoy,0,-9.9793,-9.98,-4.24,-8.64468539666695
CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,C22010508_decoy,CP3A4,Decoy,0,-8.76384,-9.19,-2.41,-7.6317367884742415
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1,C22381182_decoy,CP3A4,Decoy,0,-8.82116,-9.06,-3.74,-8.775858563884434
Cc1c(C#N)c(NC(=O)C[NH+]2CCN(Cc3nc4ccccc4s3)CC2)n(Cc2ccco2)c1C,C22780887_decoy,CP3A4,Decoy,0,-8.48299,-11.05,-2.18,-8.616323173286878
O=C(C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1,C22786055_decoy,CP3A4,Decoy,0,-10.0945,34.11,-2.59,10.354415687012889
Cc1cccc(C)c1OC[C@H](O)CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,C22914658_decoy,CP3A4,Decoy,0,-9.14218,-9.47,-2.52,-7.715124052312459
C[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1,C23483121_decoy,CP3A4,Decoy,0,-9.20391,-8.22,-3.38,-7.607109252269005
COc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)N1CCc2sccc2[C@H]1c1cccs1,C24772294_decoy,CP3A4,Decoy,0,-8.49296,-8.16,-2.02,-7.81300501884157
FC(F)(F)c1ccc2c(NCC[NH+]3CCN(Cc4cccnc4)CC3)ncc(-c3ccsc3)c2n1,C24912919_decoy,CP3A4,Decoy,0,-10.6698,-9.18,-3.67,-9.105735485866706
O=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1,C30594832_decoy,CP3A4,Decoy,0,-10.0129,-10.33,-2.18,-9.093867874842177
O=C(NCCCOC1CCCC1)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1,C30979728_decoy,CP3A4,Decoy,0,-11.1857,-8.81,-2.47,-7.9510436962561
COC(=O)c1c(NC(=O)C2CC[NH+](Cc3nc(-c4ccc(F)cc4)no3)CC2)sc2c1CCCC2,C30982638_decoy,CP3A4,Decoy,0,-10.1177,-9.94,-2.19,-8.537140102177368
CCc1ccc([C@@H](CNC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)[NH+](C)C)cc1,C32732731_decoy,CP3A4,Decoy,0,-10.5318,-9.59,-3.8,-10.448538015184887
CN(C)C(=O)C[NH+]1CCN(c2nc(SCC(=O)Nc3ccccc3)nc3sc4c(c23)CCC4)CC1,C34757974_decoy,CP3A4,Decoy,0,-11.515,-8.47,-2.65,-8.619721727309257
CC(C)(C)c1ccc(C[NH+](Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN3CCOCC3)co2)cc1,C36068730_decoy,CP3A4,Decoy,0,-10.1175,-10.1,-2.66,-9.028845941692683
Cc1ccc(Oc2c(C[NH+](CC3CC3)C[C@@H](O)CN3CCOCC3)c(-c3ccccc3)nn2C)cc1,C36316093_decoy,CP3A4,Decoy,0,-9.26423,-9.83,-2.69,-9.336371990689218
CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1,C34686436_decoy,CP3A4,Decoy,0,-10.3231,-9.41,-1.15,-8.338190733389757
CCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1C[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,C20616206_decoy,CP3A4,Decoy,0,-9.98829,-11.31,-2.68,-11.034386745446817
CCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1,C38597816_decoy,CP3A4,Decoy,0,-9.96727,-9.35,-3.35,-9.048139838661394
CCCOc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1,C38597821_decoy,CP3A4,Decoy,0,-10.6806,-9.59,-2.81,-9.300336594382305
CCc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1,C38597823_decoy,CP3A4,Decoy,0,-9.19963,-9.74,-3.37,-8.458411102542193
COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1Cl,C38597836_decoy,CP3A4,Decoy,0,-9.54744,-9.93,-1.75,-10.421798444090715
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC[C@@H](c1ccco1)[NH+]1CCCCC1,C36684469_decoy,CP3A4,Decoy,0,-9.53353,-10.07,-2.7,-10.691035909308862
CCOc1cc(C=O)ccc1OC[C@H](O)C[NH+](Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1,C40320398_decoy,CP3A4,Decoy,0,-10.7968,-9.24,-4.22,-9.11607741672777
Cc1cccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2C)S(=O)(=O)c2ccccc2)c1C,C44885082_decoy,CP3A4,Decoy,0,-8.60101,-10.47,-3.85,-8.487384121389734
CN(C)c1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCCC3)cn2)C2=c3ccccc3=[NH+]C2)cc1,C63228973_decoy,CP3A4,Decoy,0,-11.1668,-10.38,-3.57,-8.850890671272065
COc1cc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)ccc1OC(C)C,C63374527_decoy,CP3A4,Decoy,0,-9.97881,10.28,-1.36,0.1331335159528414
O=C(NCCC1=c2ccccc2=[NH+]C1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,C63490726_decoy,CP3A4,Decoy,0,-8.1616,-10.25,-1.75,-10.496739501690202
CC[C@H]1S[C@H](NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(Cl)ccc4=[NH+]C3)C2)N=C1c1ccccc1,C63557509_decoy,CP3A4,Decoy,0,-11.0621,-10.06,-2.16,-11.16040193896522
CCOC(=O)CCNC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1c1ccc(OC)cc1,C35427202_decoy,CP3A4,Decoy,0,-8.83316,-8.16,-4.28,-8.031230117993271
CSc1sc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c2c1[C@H](O)CCC2,C01037820_decoy,CP3A4,Decoy,0,-10.8177,-8.95,-2.17,-8.036027395412523
CC[C@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC,C05004099_decoy,CP3A4,Decoy,0,-9.62697,-10.0,-2.42,-10.61877040372292
COc1ccc([C@H]2C(C(N)=S)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OC,C05514394_decoy,CP3A4,Decoy,0,-9.07101,-8.47,-2.95,-7.058070258444535
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccco1,C02211518_decoy,CP3A4,Decoy,0,-9.15935,-10.68,-2.2,-7.797294639600786
CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1,C06263063_decoy,CP3A4,Decoy,0,-6.9601,-7.92,-4.15,-6.232378309632121
Cc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cccc1[N+](=O)[O-],C06825176_decoy,CP3A4,Decoy,0,-7.73866,-8.37,-2.73,-8.628887271748159
NS(=O)(=O)c1cccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1,C07476881_decoy,CP3A4,Decoy,0,-8.55074,-11.09,-4.71,-7.587836986195935
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\CC1CCCCC1)N2CC1CCCCC1,C08296106_decoy,CP3A4,Decoy,0,-10.0868,-10.61,-1.87,-8.56164255869966
Cc1ccc2[nH]c3nc(N/N=C/c4cc(O)c(O)c(Br)c4)nnc3c2c1,C15018446_decoy,CP3A4,Decoy,0,-9.05471,16.56,-3.57,2.3650387587062984
CCNc1sc2c3c(c(=O)[nH]c2c1C#N)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O3,C15083787_decoy,CP3A4,Decoy,0,-8.83532,8.85,-4.28,0.0050745098670283
COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O,C18200540_decoy,CP3A4,Decoy,0,-10.2616,-7.5,-1.67,-6.3032024860970255
O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2,C20682492_decoy,CP3A4,Decoy,0,-10.4251,-11.2,-3.08,-8.801851987593873
C[NH+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc13,C22056548_decoy,CP3A4,Decoy,0,-8.5873,-9.58,-2.07,-8.241926840020204
CCC(C(=O)N[C@@H](O)C(Cl)(Cl)Cl)C(=O)N[C@@H](O)C(Cl)(Cl)Cl,C25493975_decoy,CP3A4,Decoy,0,-8.97752,-5.89,-2.96,-7.314865677968725
CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(N)C(=O)[C@H]45)[C@@H]23)ccc1O,C28295129_decoy,CP3A4,Decoy,0,-9.93929,-9.37,-3.59,-7.652991370727768
CC(=O)Nc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)OC(C)C)cc1,C28467013_decoy,CP3A4,Decoy,0,-7.09499,-8.48,-2.7,-7.701731095062301
CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C,C36370967_decoy,CP3A4,Decoy,0,-10.2534,-9.05,-2.35,-7.563537937521446
CCNC(=O)CNS(=O)(=O)c1c(Br)cc(N)cc1Br,C36780197_decoy,CP3A4,Decoy,0,-7.48874,-7.22,-2.72,-6.43426364423284
Nc1cc(Br)cc(Br)c1S(=O)(=O)NCC(=O)NC1CC1,C36782181_decoy,CP3A4,Decoy,0,-8.02097,-7.58,-2.47,-6.5712107707707
C[C@@H](Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)C(=O)NC(N)=O,C36796585_decoy,CP3A4,Decoy,0,-8.55224,-8.0,-3.62,-7.251112107350945
Cc1cc(C)c(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)[C@@H]2C(N)=O)cc1C,C20388825_decoy,CP3A4,Decoy,0,-10.6627,-9.91,-1.82,-9.257385927873845
CC1=C2[C@H](c3cc(CSc4nnc(N)s4)cs3)C(C#N)=C(N)O[C@@H]2N=N1,C39217802_decoy,CP3A4,Decoy,0,-9.70795,-7.49,-2.44,-7.169001511805933
Cc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)=C(N)N2)c(F)c1,C39335295_decoy,CP3A4,Decoy,0,-9.8954,-10.48,-2.73,-9.01072047992744
COc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)=C(N)N2)cc1,C39335321_decoy,CP3A4,Decoy,0,-9.84529,-9.42,-2.46,-8.364885478041414
CC(C)Cc1ccc(NS(=O)(=O)c2ccccc2[O-])c(N2CC[NH2+][C@@H](O)C2)c1,C39481650_decoy,CP3A4,Decoy,0,-7.62748,-9.38,-2.18,-7.553910280368642
Cc1n[nH]cc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br,C40347269_decoy,CP3A4,Decoy,0,-8.1186,-8.14,-3.62,-6.856210595230454
CC[C@](C)(NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)/C(N)=N/O,C40377385_decoy,CP3A4,Decoy,0,-8.5768,-7.46,-1.61,-6.550954575996778
Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)Nc1sc3c(c1C(N)=O)CC[C@H](C)C3)O2,C41547180_decoy,CP3A4,Decoy,0,-9.02569,-9.8,-1.91,-7.607920876113498
NC(=O)NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC2,C44452613_decoy,CP3A4,Decoy,0,-10.5423,-8.93,-3.46,-8.458355862043874
NC(=O)NC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCC2,C44452628_decoy,CP3A4,Decoy,0,-10.1672,-7.3,-3.05,-7.721525899381168
NC(=O)NC(=O)c1c(NC(=O)c2ccc(Cc3ccccc3)cc2)sc2c1CCC2,C44452636_decoy,CP3A4,Decoy,0,-9.51963,-10.74,-1.32,-8.947923138289813
NC(=O)NC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCC2,C44452664_decoy,CP3A4,Decoy,0,-8.94017,-7.74,-2.58,-7.327113077499482
NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)cc1,C45550777_decoy,CP3A4,Decoy,0,-9.2221,-11.42,-4.18,-9.185741419487147
Cc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1C,C48264745_decoy,CP3A4,Decoy,0,-9.09673,-9.33,-1.86,-7.53587808407064
Cc1n[nH]c(O)c1[C@H](c1cc2c(cc1Br)OCO2)c1c(O)n[nH]c1C,C19597755_decoy,CP3A4,Decoy,0,-7.95321,-9.13,-4.56,-7.180225842967688
O=c1[nH]c(=O)n(CCC2=CCCCC2)c([O-])c1[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21,C20412124_decoy,CP3A4,Decoy,0,-10.3865,-10.31,-4.14,-9.849621085130734
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O,C20611384_decoy,CP3A4,Decoy,0,-10.1872,-11.1,-3.05,-9.03963850867935
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2cc(C)cc(C)c2)c1=O,C20611523_decoy,CP3A4,Decoy,0,-10.5068,-9.81,-3.82,-8.242104262491862
O=c1[nH]c([O-])c([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)n1CCc1ccccc1,C20611545_decoy,CP3A4,Decoy,0,-8.37022,-10.37,-2.59,-8.04926283629477
C[C@@H](C/C(N)=N/O)NS(=O)(=O)c1cc(Br)ccc1Br,C50389785_decoy,CP3A4,Decoy,0,-8.58447,-6.91,-1.12,-6.4076842226231445
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12,C20519605_decoy,CP3A4,Decoy,0,-8.99498,-9.41,-1.92,-7.551197123135723
Cc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2,C16024890_decoy,CP3A4,Decoy,0,-8.67353,-10.62,-2.92,-8.831910846984913
O=C1Nc2cc3[nH]c(=O)[nH]c3cc2N/C1=C/C(=O)c1ccc(C2CCCCC2)cc1,C13284054_decoy,CP3A4,Decoy,0,-9.92729,-9.16,-3.22,-7.702905394917818
N/C(CCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)=N/O,C54136599_decoy,CP3A4,Decoy,0,-9.50203,-7.09,-2.18,-7.290787072342034
CCOC(=O)[C@H]1[C@H](c2c(O)ccc3ccccc23)NC(=S)N[C@]1(O)C(F)(F)F,C57531342_decoy,CP3A4,Decoy,0,-8.30096,-8.4,-1.76,-7.183146275914022
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)[C@H](O)[C@@H]3C(C)C)C(=O)[C@H](O)[C@@H]2C(C)C,C08782773_decoy,CP3A4,Decoy,0,-10.7071,-10.47,-2.14,-9.875382637911256
Nc1ccc(Cl)c(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)c1,C60202424_decoy,CP3A4,Decoy,0,-9.79733,-8.27,-0.81,-6.634829156027235
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2,C60389892_decoy,CP3A4,Decoy,0,-8.91757,-8.73,-2.03,-7.983779660996015
O=C([O-])c1cc(Br)cc(Br)c1NC(=O)[C@H]1C[C@H](O)C[NH2+]1,C62825365_decoy,CP3A4,Decoy,0,-8.20913,-6.95,-1.68,-5.943941294783423
CC[NH+](CC)c1ccc(CNC(=O)C2=NNN3c4ccc(C)cc4NC(=O)[C@@H]23)cc1,C65238303_decoy,CP3A4,Decoy,0,-9.01543,-8.94,-4.57,-7.391002414884448
COc1cccc(/C=C2\N=C(c3cncc(Br)c3)OC2=O)c1OC,C03052603_decoy,CP3A4,Decoy,0,-8.16497,-6.01,-1.97,-5.334992883554777
CCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(C)cc1,C04816928_decoy,CP3A4,Decoy,0,-7.69494,-8.51,-1.89,-6.514049982738798
C[C@@H]1CN(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)C[C@@H](C)O1,C03301002_decoy,CP3A4,Decoy,0,-7.789,-10.02,-2.27,-7.89427890916055
Cc1ccc(CN(C)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)o1,C03343558_decoy,CP3A4,Decoy,0,-7.86387,-9.37,-3.79,-7.456361832252096
CCc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1,C06817560_decoy,CP3A4,Decoy,0,-8.42232,-9.99,-3.73,-7.89332991901236
Cc1ccccc1/C=C1\N=C(c2cccc(S(=O)(=O)N(C)C)c2)OC1=O,C07397472_decoy,CP3A4,Decoy,0,-7.88968,-8.48,-2.22,-5.677057641868455
O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N1CCOC1=O,C07823130_decoy,CP3A4,Decoy,0,-8.92012,-3.97,-4.06,-4.430774000846705
Cc1ccc2c(CC(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)coc2c1,C12766602_decoy,CP3A4,Decoy,0,-8.697,-8.89,-3.76,-7.361703980202867
C[C@@H]1CCc2ccccc2N1S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1,C12978083_decoy,CP3A4,Decoy,0,-8.42075,-9.1,-4.21,-7.286331060474437
Cn1nccc1C(=O)N(C[C@H]1CCCO1)c1nc2c(F)cc(F)cc2s1,C13655781_decoy,CP3A4,Decoy,0,-7.64236,-7.42,-2.37,-6.310831373495675
COc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc1OC,C17201514_decoy,CP3A4,Decoy,0,-7.81478,-8.44,-4.0,-6.101806060650206
CN(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1,C19586785_decoy,CP3A4,Decoy,0,-8.61362,-9.17,-3.12,-6.379781380763732
C[C@H]1CN(C(=O)CSc2nc(-c3ccco3)nc3ccccc23)CCO1,C22189281_decoy,CP3A4,Decoy,0,-8.33087,-8.95,-3.95,-7.098128075018463
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCOCC1)C2,C14530573_decoy,CP3A4,Decoy,0,-8.71941,-8.22,-4.66,-7.171258353099544
O=C(c1ccco1)N1CCN(Cc2c(-c3ccccc3)nc3ccccn23)CC1,C23935967_decoy,CP3A4,Decoy,0,-8.28418,-9.62,-1.5,-7.421551859194517
COc1cccc(S(=O)(=O)N2CCn3c(cc4cc(OC)ccc43)C2)c1,C24977830_decoy,CP3A4,Decoy,0,-8.34529,-8.04,-1.44,-6.524696074320167
C[C@@H]1Oc2ccccc2N(CCC(=O)N(C)c2nc3ccccc3s2)C1=O,C26966994_decoy,CP3A4,Decoy,0,-8.19902,-8.78,-2.53,-6.355345397347834
CC(C)[C@@H](Sc1ncnc2c1cnn2C)C(=O)N1CCc2sccc2C1,C30756515_decoy,CP3A4,Decoy,0,-9.5439,-7.82,-1.64,-7.064050450099641
Cn1nccc1C(=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2=O)C1,C14970446_decoy,CP3A4,Decoy,0,-8.56653,-8.7,-1.41,-7.641309098005905
CN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,C09526976_decoy,CP3A4,Decoy,0,-7.99017,-8.9,-1.37,-6.676792927961517
O=C1C[C@@H](c2nc(-c3ccc(N4CCCC4)cc3)no2)CN1c1ccccc1,C33255315_decoy,CP3A4,Decoy,0,-9.80977,-10.03,-0.95,-7.22276538453408
O=C1C[C@H](c2nc(-c3ccc(N4CCCC4)cc3)no2)CN1c1ccccc1,C33255316_decoy,CP3A4,Decoy,0,-9.03522,-7.97,-4.78,-6.160559698913234
C=CCn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2c3c(sc21)CCCC3,C34727524_decoy,CP3A4,Decoy,0,-8.6082,-7.95,-5.06,-7.036242901386629
O=C(c1cccs1)N1CCSc2nnc(COc3ccc(F)cc3)n21,C34812296_decoy,CP3A4,Decoy,0,-8.69124,-7.58,-4.8,-7.651966911769844
CCc1nnc(-c2cn(CC(=O)N3CCc4ccccc43)c3ccccc23)o1,C35422951_decoy,CP3A4,Decoy,0,-8.72628,-9.77,-2.14,-7.223180706645684
O=C1/C(=C/c2ccncc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21,C05370584_decoy,CP3A4,Decoy,0,-8.11604,-7.98,-2.37,-5.428960837980204
CC1=C[C@@H](C(=O)N2CC[C@]3(CCCN(CCC4CCCCC4)C3=O)C2)N=N1,C39485612_decoy,CP3A4,Decoy,0,-9.07353,-8.45,-3.85,-6.640052479107931
O=C([C@H]1C=C(Cn2ccc3ccccc32)N=N1)N1CCC[C@H]1c1nccs1,C39531639_decoy,CP3A4,Decoy,0,-8.72984,-8.47,-1.74,-7.032654800710893
Cc1noc(-c2ccc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)cc2)n1,C39554855_decoy,CP3A4,Decoy,0,-7.80408,-8.26,-2.73,-6.38463317969677
Cc1ccc(C2=C(C(=O)Oc3ccc(C#N)cc3)OCCS2(=O)=O)cc1,C41002933_decoy,CP3A4,Decoy,0,-8.29155,-8.85,-1.74,-7.580690494236848
COc1cc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c(OC)cc1Br,C41096939_decoy,CP3A4,Decoy,0,-7.86943,-7.06,-1.75,-5.798559307238024
Cc1ccc(CN(C(=O)c2cc3cccc(C)c3o2)[C@@H]2CCS(=O)(=O)C2)o1,C41329994_decoy,CP3A4,Decoy,0,-7.80537,-10.25,-3.17,-7.6408446622968516
Cc1cc2nnc(S[C@@H](C(=O)N3C[C@@H](C)C[C@H](C)C3)C(C)C)n2c(C)n1,C41722671_decoy,CP3A4,Decoy,0,-8.19847,-8.19,-1.49,-6.911529287379064
Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSC(=S)N3CCCC3)n21,C42152178_decoy,CP3A4,Decoy,0,-9.01912,-7.93,-2.46,-7.019301377920281
CC1=C2C(=O)N=C([C@@H](C)OC(=O)[C@@H]3Cc4ccccc4O3)N=C2S[C@H]1C,C44645678_decoy,CP3A4,Decoy,0,-9.37201,-8.82,-1.7,-7.110135251905886
Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,C45773284_decoy,CP3A4,Decoy,0,-7.72435,-5.44,-1.77,-6.423777650975546
Cc1nc(C)c(-c2nnc(S[C@@H](C)C(=O)N3C[C@H](C)C[C@H](C)C3)o2)s1,C45852334_decoy,CP3A4,Decoy,0,-8.70456,-8.82,-3.64,-7.481654671534295
O=C(Cn1nnc(-c2ccco2)n1)c1ccc(I)cc1,C48032733_decoy,CP3A4,Decoy,0,-7.2155,-7.13,-1.93,-4.948588532203477
CC(=O)N1CCCc2cc(S(=O)(=O)Oc3ccc(CC#N)cc3)ccc21,C15330544_decoy,CP3A4,Decoy,0,-8.63313,-8.22,-1.61,-7.47554147162667
CC(=O)N(C)c1nc(CSc2nc3ccc(C)cc3c(=O)n2C)cs1,C52892396_decoy,CP3A4,Decoy,0,-9.19288,-9.77,-2.37,-7.743928446905032
COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1csnn1)CC2,C56380699_decoy,CP3A4,Decoy,0,-8.74098,-7.81,-1.95,-6.7016237557016725
CCc1nnsc1C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1,C24398267_decoy,CP3A4,Decoy,0,-9.01542,-8.46,-3.1,-8.344561925822967
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCC(C#N)CC2)o1,C61585294_decoy,CP3A4,Decoy,0,-7.57597,-9.73,-2.23,-7.42728415094733
COc1ccc(S(=O)(=O)N2CCn3c(cc4ccccc43)C2)c(OC)c1,C62616763_decoy,CP3A4,Decoy,0,-8.28327,-9.82,-1.6,-7.307208410076022
O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)s1)N1CCc2ccccc21,C64920195_decoy,CP3A4,Decoy,0,-9.61799,-9.42,-2.94,-7.198496652837574
Cc1ccccc1-n1nc(C)c(CN(C)C(=O)c2cn3ccccc3n2)c1C,C56268877_decoy,CP3A4,Decoy,0,-7.37566,-9.6,-4.81,-6.938883106195539
Cc1ccc(C)n1-c1c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)cnn1C,C66504619_decoy,CP3A4,Decoy,0,-8.49026,-9.22,-2.04,-7.122517027602275
N#Cc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc4c3OCO4)n2)cc1,C66544619_decoy,CP3A4,Decoy,0,-9.871,-8.07,-2.95,-7.58395620081061
Cc1c(C(=O)N(C)[C@H](C)c2ccccc2)nnn1-c1cccc2cccnc12,C67133746_decoy,CP3A4,Decoy,0,-7.47762,-8.87,-2.85,-7.422112664154754
Cc1ccsc1-c1nc(CN2CCc3nnc(C(C)C)n3CC2)c(C)o1,C67458477_decoy,CP3A4,Decoy,0,-9.35194,-8.41,-1.98,-6.823840913740158
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccc(F)cc3)cc2c1,C06197892_decoy,CP3A4,Decoy,0,-9.5061,-2.39,-2.49,-3.983924829703612
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2C(=O)NC)C1,C08920446_decoy,CP3A4,Decoy,0,-9.49,-10.07,-2.8,-8.836399328290115
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+](CCc3ccccc3)Cc3ccc(F)cc3)cc2c1,C06408526_decoy,CP3A4,Decoy,0,-9.21795,-9.62,-1.88,-8.844563982311076
O=C(NCC[NH+](Cc1ccco1)C1CCCC1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1,C09433692_decoy,CP3A4,Decoy,0,-10.787,-9.82,-2.65,-10.027014025396404
O=C1c2cccc3cccc(c23)C(=O)N1CC1CC[NH+](C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CC1,C12170611_decoy,CP3A4,Decoy,0,-9.18152,-10.79,-2.05,-8.339418312853152
CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1[C@H](CC)[NH+](C)C,C12550112_decoy,CP3A4,Decoy,0,-9.77166,-8.08,-2.88,-8.597334568501367
O=c1[nH]c2cc3c(cc2cc1C[NH+](Cc1ccc(F)cc1)Cc1nnnn1CCc1ccccc1)OCCO3,C13033935_decoy,CP3A4,Decoy,0,-10.2417,-11.99,-3.5,-10.177167036624509
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+](Cc3cccnc3)Cc3ccco3)cc2c1,C06281936_decoy,CP3A4,Decoy,0,-10.2622,-11.13,-4.97,-10.11646703247333
CC[C@H](c1nnnn1Cc1ccccc1)[NH+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O,C13063865_decoy,CP3A4,Decoy,0,-10.851,-11.2,-2.38,-11.208564659771866
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,C13064447_decoy,CP3A4,Decoy,0,-9.502,-10.67,-3.53,-9.652514432949452
CC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,C13064682_decoy,CP3A4,Decoy,0,-11.185,-10.48,-3.96,-11.42267270086108
CC[C@@H](c1nnnn1CCc1ccccc1)[NH+](Cc1ccc(C)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,C13065101_decoy,CP3A4,Decoy,0,-10.7936,-10.94,-4.27,-10.355683390847034
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+](Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C13065217_decoy,CP3A4,Decoy,0,-9.69963,-10.7,-3.82,-9.525508894439769
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12,C06443748_decoy,CP3A4,Decoy,0,-10.4641,-10.02,-3.59,-9.961008617735876
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1,C09424835_decoy,CP3A4,Decoy,0,-10.6099,-10.0,-2.61,-10.737181047528347
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Br)c1,C09007852_decoy,CP3A4,Decoy,0,-8.78547,-8.5,-2.71,-9.106435925679817
COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,C09612041_decoy,CP3A4,Decoy,0,-10.2479,-8.91,-3.92,-9.670065707937422
CC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,C13495844_decoy,CP3A4,Decoy,0,-9.53683,-11.03,-4.39,-10.830798345862297
COc1cc(C[NH2+][C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc(OC)c1,C01631529_decoy,CP3A4,Decoy,0,-11.4277,-9.07,-4.37,-8.910095941014239
CCOc1ccc(CCn2cnc3c(c2=[NH2+])[C@@H](c2ccccc2)c2ccc4ccccc4c2O3)cc1OCC,C13786670_decoy,CP3A4,Decoy,0,-9.97618,-12.12,-2.8,-9.111240164863716
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[NH+](Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1,C06408573_decoy,CP3A4,Decoy,0,-10.677,-11.21,-3.6,-10.94569338819425
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)c(OC)c1,C09241082_decoy,CP3A4,Decoy,0,-10.4035,-7.92,-4.27,-8.31408620356079
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1,C09375374_decoy,CP3A4,Decoy,0,-9.62889,-7.61,-3.74,-8.395861304089232
Cc1cc(C=O)c(O)c(CN(CC[NH+](Cc2ccco2)Cc2cc(C)cc(C=O)c2O)Cc2ccco2)c1,C19370085_decoy,CP3A4,Decoy,0,-11.0054,-9.09,-4.47,-10.841192138650309
CCCC[NH+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1,C20112629_decoy,CP3A4,Decoy,0,-9.41455,-8.29,-4.07,-8.737837383426907
CC(=O)Nc1ccc(OC[C@@H](O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,C22916722_decoy,CP3A4,Decoy,0,-9.89814,-10.22,-2.61,-8.817560810695284
COc1ccccc1/C=C/CN(CC[NH+]1CCN(C(=O)Nc2c(C)cccc2C)CC1)C(=O)c1cccs1,C35004283_decoy,CP3A4,Decoy,0,-11.0141,-9.69,-1.45,-9.701179197515296
COc1ccccc1Oc1c(C[NH+](CC2CC2)C[C@@H](O)COCc2ccco2)c(C)nn1-c1ccccc1,C35777338_decoy,CP3A4,Decoy,0,-9.7982,-9.56,-3.83,-8.972674403768362
Cn1nc(-c2ccccc2)c(C[NH+](C[C@H](O)COc2ccccc2)C[C@H]2CCCO2)c1Oc1cccc(F)c1,C35778324_decoy,CP3A4,Decoy,0,-9.70763,-10.82,-4.33,-9.170787083890762
C=CC[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COc1ccccc1C,C36309891_decoy,CP3A4,Decoy,0,-11.4685,-9.71,-3.35,-10.032158613804484
CC[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+](Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C33937067_decoy,CP3A4,Decoy,0,-9.48475,-9.83,-3.17,-9.04392609778236
Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC[NH+](C)C)C(=O)CS[C@H]3c2cccs2)c1,C37263954_decoy,CP3A4,Decoy,0,-10.3065,-8.88,-2.35,-9.279062179320327
COc1ccc(CCOC(=O)[C@H]2CCCC[NH+]2CC(=O)Nc2ccc(C)cc2Br)cc1OC,C39302396_decoy,CP3A4,Decoy,0,-9.14892,-9.4,-3.27,-8.927464130323514
COc1ccc(CCOC(=O)[C@@H]2CCCC[NH+]2CC(=O)Nc2ccc(C)cc2Br)cc1OC,C39302397_decoy,CP3A4,Decoy,0,-9.39215,-8.7,-3.52,-9.1768827075819
O=C(CS[C@@H]1NN=C(CNc2ccc(Cl)cc2)N1c1ccccc1)N/N=C/C1=c2ccccc2=[NH+]C1,C39444106_decoy,CP3A4,Decoy,0,-10.0455,-10.55,-3.22,-8.854750063482458
CCCc1cc(S(=O)(=O)Oc2ccccc2)ccc1N1CC[NH2+][C@@H](S(=O)(=O)Oc2ccccc2)C1,C39529236_decoy,CP3A4,Decoy,0,-10.906,-10.67,-4.06,-10.112697675478453
COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(C(=O)c4ccc(OC)c(OC)c4)CC34CC[NH2+]CC4)c2c1,C39599010_decoy,CP3A4,Decoy,0,-9.72164,-10.04,-2.76,-9.698184230131348
CCOc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2c(-c3ccccc3)noc2C)CC12CC[NH2+]CC2,C39652793_decoy,CP3A4,Decoy,0,-10.688,-10.86,-3.37,-10.94335794073204
COc1ccc(O[C@H](C)CNC(=O)[C@@H]2CN(C(=O)c3cccc(OC(C)=O)c3C)CC23CC[NH2+]CC3)cc1,C39665733_decoy,CP3A4,Decoy,0,-9.90975,-9.44,-3.06,-8.52031817574425
Cc1cccc2c(CCNC(=O)[C@@H]3CN(C(=O)[C@@H](Oc4ccccc4)C(C)C)CC34CC[NH2+]CC4)c[nH]c12,C39684235_decoy,CP3A4,Decoy,0,-10.6134,-11.3,-1.65,-10.111347142348754
CCOC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)sc2c1CC[NH+](C(C)C)C2,C36648021_decoy,CP3A4,Decoy,0,-10.6425,-8.08,-4.43,-8.400451752006566
COc1ccc([C@H]2NN=C(SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N2c2ccc(Cl)cc2)cc1,C39923318_decoy,CP3A4,Decoy,0,-10.3188,-11.01,-3.11,-10.29196629723106
COc1ccc(CC/N=C2\C[C@@H](c3ccc(OC)c(OC)c3)[NH+](CCc3ccccc3)C[C@@]2(C)O)cc1OC,C15226678_decoy,CP3A4,Decoy,0,-10.481,-9.6,-3.12,-9.15373657320994
Cc1cccc(OC[C@H](O)C[NH+](Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H]2CCS(=O)(=O)C2)c1,C40313518_decoy,CP3A4,Decoy,0,-10.8078,-9.51,-3.39,-10.683242786938866
COc1ccc(-c2csc(Nc3ccccc3OC)[n+]2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1,C38740817_decoy,CP3A4,Decoy,0,-8.91138,-9.59,-3.33,-9.19326350885511
CCSC1=NSC2=NC(=O)/C(=C\c3cc(Cl)c(OCCOc4ccccc4)c(OC)c3)C(=[NH2+])N12,C20114655_decoy,CP3A4,Decoy,0,-11.3495,-9.02,-3.3,-10.071716479299738
CCOc1cc(/C=C2\C(=[NH2+])N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OCc1ccccc1F,C20208285_decoy,CP3A4,Decoy,0,-8.80828,-9.47,-2.4,-7.899646345595976
CCOc1ccc(CC[n+]2cnc3c(c2N)[C@H](c2ccccc2)c2ccc4ccccc4c2O3)cc1OCC,C49713788_decoy,CP3A4,Decoy,0,-10.3809,-10.75,-3.78,-9.867182227998114
CSc1ccccc1NC(=O)COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccccc1Cl,C63258816_decoy,CP3A4,Decoy,0,-8.73263,-9.48,-2.9,-9.489826537331698
COc1ccc(/C=N/NC(=O)[C@@H]2C=C(C(C)(C)C)N=N2)cc1C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1C,C63699221_decoy,CP3A4,Decoy,0,-11.2324,-9.35,-2.3,-8.65766070509974
Cc1ccc2nc(-c3cccc(Br)c3)c(C)c(C(=O)[O-])c2c1,C00650723_decoy,CP3A4,Decoy,0,-6.93659,-7.56,-3.99,-5.3723127168955
Cc1ccc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(=O)[O-])c2c1,C04651957_decoy,CP3A4,Decoy,0,-8.55299,-8.37,-1.06,-6.792967885953038
Cc1cc(C)c2nc(-c3ccccc3Br)cc(C(=O)[O-])c2c1,C04652010_decoy,CP3A4,Decoy,0,-7.82127,-7.23,-3.25,-5.985047140108842
O=C([O-])c1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1,C05156284_decoy,CP3A4,Decoy,0,-8.22871,-6.83,-1.75,-5.783367729782873
O=C([O-])/C=C/c1ccccc1Oc1ccc(I)cc1,C02383827_decoy,CP3A4,Decoy,0,-6.50065,-8.07,-3.46,-4.660197593211072
Cc1ccc(-c2nc3c(C)cccc3c(C(=O)[O-])c2N2CCCCCC2)cc1,C11850126_decoy,CP3A4,Decoy,0,-8.38185,-10.0,-3.08,-7.30848046549838
CC(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1,C12528968_decoy,CP3A4,Decoy,0,-7.73336,-8.82,-2.39,-7.457247364178887
O=C([O-])c1sc(/C=C/c2cccc3ccccc23)nc1-c1ccccc1,C13026416_decoy,CP3A4,Decoy,0,-8.57116,-10.1,-3.7,-8.15390710372498
Cc1ccc(C)n1-c1sc2c(c1C(=O)[O-])CC[C@H](C(C)(C)C)C2,C15014553_decoy,CP3A4,Decoy,0,-7.59688,-7.51,-2.11,-6.5928072523270975
O=C([O-])c1csc(C2(c3ccc(F)cc3)[C@@H]3CCCC[C@@H]32)n1,C11885696_decoy,CP3A4,Decoy,0,-7.66767,-8.01,-0.97,-6.138755140571173
CC(C)(C)C(=O)C[C@H](C1=C([O-])c2ccccc2C1=O)c1ccccc1,C00296103_decoy,CP3A4,Decoy,0,-7.41822,-9.32,-5.42,-6.761176146623043
O=C([O-])/C=C/c1c(Cl)cccc1Oc1ccccc1Br,C20527257_decoy,CP3A4,Decoy,0,-7.62866,-7.13,-2.32,-5.515535091061588
O=C([O-])c1nc(-c2cccs2)oc1-c1ccc(Br)cc1F,C20547991_decoy,CP3A4,Decoy,0,-7.55027,-7.1,-3.98,-6.057642098340449
O=C([O-])/C=C/c1c(Cl)cccc1Oc1cccc(Cl)c1Cl,C20576084_decoy,CP3A4,Decoy,0,-7.98274,-7.09,-3.28,-5.998904672917007
FC(F)Sc1ccccc1-n1c([S-])nnc1-c1cccs1,C20591158_decoy,CP3A4,Decoy,0,-7.43874,-7.49,-4.03,-6.3824733250667895
[S-]c1nnc(-c2cccs2)n1-c1ccccc1I,C20591172_decoy,CP3A4,Decoy,0,-7.48878,-6.62,-1.69,-5.220677837145269
[S-]c1nnc(-c2cccs2)n1-c1ccc(I)cc1,C20591178_decoy,CP3A4,Decoy,0,-9.07899,-6.14,-2.94,-6.199265089615908
[S-]c1nnc(-c2ccc(Br)cc2)n1-c1cccc2ncccc12,C13552214_decoy,CP3A4,Decoy,0,-8.05389,-8.6,-1.8,-6.498326335969721
CC[C@H]1CCc2nc3cccc(Br)c3c(C(=O)[O-])c2C1,C21010661_decoy,CP3A4,Decoy,0,-8.02865,-7.15,-2.45,-5.600984857045851
O=C1/C(=C/c2ccc(Br)cc2)[N-][C@H](S)N1c1ccccc1,C22079911_decoy,CP3A4,Decoy,0,-7.43987,-7.77,-2.69,-4.881482668696758
CCc1c(C)nc(SCc2ccc(Br)cc2)nc1[O-],C08465795_decoy,CP3A4,Decoy,0,-8.10318,-7.14,-1.39,-6.282429616315182
Cc1cc(C(=O)c2c(F)c(F)c(F)c(F)c2C(=O)[O-])ccc1Cl,C28464260_decoy,CP3A4,Decoy,0,-6.78928,-9.05,-3.2,-6.31004336939358
Cc1ccc(C(=O)Oc2ccc(/C=C3/SC(=S)N=C3[O-])cc2)cc1,C08372271_decoy,CP3A4,Decoy,0,-5.8622,-9.16,-3.01,-5.159354308438253
Cc1ccc(C)c(CSc2nc3nc(C)c(Br)cc3[n-]2)c1,C06844345_decoy,CP3A4,Decoy,0,-8.74439,-8.11,-3.93,-5.951870521117929
O=C([O-])CCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,C37116959_decoy,CP3A4,Decoy,0,-7.61302,-6.5,-2.23,-6.214852085212685
O=C([O-])[C@@H]1CC(c2ccccc2)=C(c2ccccc2)C[C@H]1C(=O)c1ccccc1,C00771809_decoy,CP3A4,Decoy,0,-8.41369,-9.38,-4.79,-7.574531043036557
[O-]c1nc2ccc([C@@H](Cl)c3cccc(Br)c3)cc2o1,C40273588_decoy,CP3A4,Decoy,0,-8.23053,-7.13,-3.41,-5.929732464391185
N#CC(=C\c1ccccc1)/C([O-])=N/c1nc(-c2ccc3c(c2)CCCC3)cs1,C41013157_decoy,CP3A4,Decoy,0,-9.30034,-10.08,-3.8,-7.0778119431287285
O=C([O-])[C@]1(Oc2cccc(Br)c2)CCCc2ccccc21,C41946286_decoy,CP3A4,Decoy,0,-7.4633,-7.41,-2.8,-6.43277159765786
O=C([O-])[C@@](Oc1ccccc1Br)(c1ccccc1)C1CC1,C41951552_decoy,CP3A4,Decoy,0,-6.94293,-7.51,-3.23,-6.107133832368523
Cc1ccc(O[C@](C)(C(=O)[O-])c2ccc(F)cc2)c(Br)c1,C41956261_decoy,CP3A4,Decoy,0,-5.95105,-8.72,-2.89,-7.018116105080445
CC[C@@](Sc1nc(C)cs1)(C(=O)[O-])c1ccc(Br)cc1,C41980108_decoy,CP3A4,Decoy,0,-7.4464,-5.66,-2.82,-5.272264068168232
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@H](C)CC(=O)[O-],C43510362_decoy,CP3A4,Decoy,0,-7.84621,-8.14,-1.89,-7.021921170986285
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C/C=C(\C=O)CC(=O)[O-],C43511041_decoy,CP3A4,Decoy,0,-8.41532,-7.72,-1.22,-6.611630715969433
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@H]3C(=O)C[C@H]4CCCC[C@@]4(C)[C@H]3CC[C@]21C,C43726868_decoy,CP3A4,Decoy,0,-8.46729,-9.94,-0.85,-7.972968872913951
N#C/C(C(=O)c1ccc(I)cc1)=C(\[O-])c1cccs1,C48529132_decoy,CP3A4,Decoy,0,-7.22389,-6.99,-1.87,-5.353827471369852
[O-]c1nc(SCc2ccccc2)nc2c1sc1ccccc12,C15987521_decoy,CP3A4,Decoy,0,-8.5913,-7.72,-1.87,-6.57036686228249
O=C([O-])c1cccc(F)c1Oc1ccc(Br)cc1Cl,C54188101_decoy,CP3A4,Decoy,0,-7.41754,-6.73,-2.65,-5.793843184239302
Cc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(\[O-])c2cccs2)cc1,C02712829_decoy,CP3A4,Decoy,0,-5.54711,-7.8,-4.08,-6.192808017775111
O=C1N=C([N-]C2CCCC2)S/C1=C\c1cc(-c2ccccc2)cs1,C54802337_decoy,CP3A4,Decoy,0,-9.21359,-8.11,-4.35,-7.520409340968521
O=C1N=C([N-]c2ccc(F)cc2)S/C1=C\c1ccccc1F,C05376928_decoy,CP3A4,Decoy,0,-7.193,-8.17,-1.81,-6.606432444049844
O=C1N=C([N-]c2ccc(F)cc2)S/C1=C\c1ccc(Br)cc1,C05551196_decoy,CP3A4,Decoy,0,-8.28245,-8.08,-2.19,-6.761172267129399
[O-]c1nc(/C(Cl)=C/c2ccc(Cl)cc2Cl)nc2ccccc12,C31824004_decoy,CP3A4,Decoy,0,-8.626,-8.73,-3.32,-6.291873306397351
C=C(C)CSCc1ccccc1-c1nc(C)c(C(=O)[O-])s1,C58240143_decoy,CP3A4,Decoy,0,-7.77766,-7.0,-2.37,-8.228904743153674
CC(=C/c1ccccc1)/C=C(/Cl)c1nc([O-])c2cc(Cl)ccc2n1,C58246048_decoy,CP3A4,Decoy,0,-8.47499,-9.2,-2.32,-6.320693684354387
Cc1ccsc1/C=C(C#N)\C([O-])=N\c1cccc(Cl)c1Cl,C59336111_decoy,CP3A4,Decoy,0,-8.21352,-7.92,-3.23,-5.84402035943579
O=C([O-])[C@H]1CCCCC[C@@H]1Oc1ccc(Br)cc1F,C62762233_decoy,CP3A4,Decoy,0,-6.53289,-7.71,-3.72,-5.864572199718736
COc1cc(-n2c([O-])c3ccccc3nc2=S)c(Cl)cc1Cl,C08578218_decoy,CP3A4,Decoy,0,-7.57481,-7.43,-2.67,-5.746444926995898
CCCCSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C([O-])CCCC2=N1,C02348698_decoy,CP3A4,Decoy,0,-8.26035,-9.0,-2.42,-7.443507193227725
Cc1cccc(C)c1[N-]S(=O)(=O)/C=C/c1ccc(Br)cc1,C66577397_decoy,CP3A4,Decoy,0,-8.40595,-8.63,-4.74,-7.299023792177772
Cc1cc(C(=O)NNC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)o1,C03613790_decoy,CP3A4,Decoy,0,-7.9179,-8.45,-2.45,-6.786426940835066
N#Cc1c(SCC(=O)NC2CCCC2)sc2c(=O)[nH]c(=O)[nH]c12,C04993685_decoy,CP3A4,Decoy,0,-8.19491,-7.62,-2.15,-6.4652116031482985
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21,C05245547_decoy,CP3A4,Decoy,0,-7.43906,-8.97,-1.69,-6.150362975083143
O=c1nc(Sc2ccccc2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C05461165_decoy,CP3A4,Decoy,0,-8.2511,-6.67,-3.56,-5.811965978361299
NC(=O)c1ccsc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,C05854878_decoy,CP3A4,Decoy,0,-8.23104,-8.35,-3.04,-6.556237910845039
NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,C06342342_decoy,CP3A4,Decoy,0,-9.12596,-8.98,-1.45,-7.292358610325036
O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1,C00188513_decoy,CP3A4,Decoy,0,-7.62206,-7.88,-2.82,-6.51894333454888
NC(=O)c1ccsc1NC(=O)Cn1cc(C(F)(F)F)ccc1=O,C12697043_decoy,CP3A4,Decoy,0,-6.69962,-8.81,-1.51,-6.103359710624926
Cc1c(C(=O)NNC(=O)NC(=O)c2ccccc2)sc(=S)n1C,C16847508_decoy,CP3A4,Decoy,0,-8.01003,-7.5,-2.33,-6.026444240293969
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1,C05408397_decoy,CP3A4,Decoy,0,-8.82493,-8.97,-0.95,-6.211344413701117
Cn1c([O-])c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)n(C)c1=S,C20411151_decoy,CP3A4,Decoy,0,-8.2337,-8.6,-1.77,-5.45052736521567
Cc1ccc([C@@H]2[C@@H]3C[NH+](C)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)o1,C01445454_decoy,CP3A4,Decoy,0,-6.48569,-8.01,-0.92,-5.418351070540458
C[C@@H]1CN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CCO1,C24113454_decoy,CP3A4,Decoy,0,-8.10574,-7.92,-2.02,-6.053405652769172
O=C1CSc2ccc(C(=O)NNC(=O)c3ccc4ccccc4n3)cc2N1,C27682547_decoy,CP3A4,Decoy,0,-8.46908,-10.37,-1.97,-6.913049081837921
CCc1cccc(C)c1NC(=O)Cn1c(C)cc(C)c(C(N)=O)c1=O,C32859743_decoy,CP3A4,Decoy,0,-7.65217,-8.38,-2.79,-7.370462908276384
Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c(Br)c1,C37053651_decoy,CP3A4,Decoy,0,-7.29608,-7.0,-1.12,-5.284310154940883
Nc1ccc(NC(=O)CN2C(=O)CSC2=O)c(Br)c1,C37273873_decoy,CP3A4,Decoy,0,-7.38697,-7.12,-2.13,-5.457777497509248
C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O,C04349845_decoy,CP3A4,Decoy,0,-9.90009,-8.48,-1.04,-7.446254785938182
Nc1cc(Br)ccc1S(=O)(=O)NC[C@@H]1COCCO1,C38062529_decoy,CP3A4,Decoy,0,-7.7877,-7.07,-2.54,-5.652125420845678
CNC(=O)[C@@H]1NN(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccccc21,C38870073_decoy,CP3A4,Decoy,0,-7.3989,-10.15,-2.16,-7.622812264290918
Cc1csc(NC(=O)[C@H]2Sc3nc(C(F)(F)F)cc(C)c3[C@H]2N)n1,C39030159_decoy,CP3A4,Decoy,0,-9.04033,-7.52,-3.22,-6.216433435039881
O=C(CCN1C(=O)c2ccccc2N[C@H]1O)NC1=CC2=CC=N[C@@H]2C=C1,C39277001_decoy,CP3A4,Decoy,0,-9.22096,-9.26,-2.38,-7.902482410339899
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1,C43043006_decoy,CP3A4,Decoy,0,-7.94942,-7.2,-2.4,-7.597317528839031
NC(=S)C1(NS(=O)(=O)c2cncc(Br)c2)CCCC1,C44243215_decoy,CP3A4,Decoy,0,-7.86261,-6.37,-0.91,-5.317549731222205
CC1=C2C(=O)N=C([C@H](C)S[C@@H]3NN=C(N)S3)N=C2S[C@H]1C,C44650004_decoy,CP3A4,Decoy,0,-8.40089,-6.36,-0.59,-5.8463142299887165
CN(Cc1csc(Br)c1)C(=O)C1(/C(N)=N/O)CCOCC1,C44791351_decoy,CP3A4,Decoy,0,-7.85825,-6.76,-1.79,-6.146421294319878
Cc1cc(Br)cc2c1NC(=O)[C@H]2[NH2+][C@H](C)c1nnn[n-]1,C44926726_decoy,CP3A4,Decoy,0,-7.25936,-8.28,-1.58,-6.107387054737741
CCN(C/C(N)=N/O)S(=O)(=O)c1ccc(Br)cc1,C45062190_decoy,CP3A4,Decoy,0,-7.15672,-6.58,-2.08,-5.924811325168978
O=C1COc2ccc(C(=O)Nc3cc(C(F)(F)F)c[nH]c3=O)cc2N1,C45837527_decoy,CP3A4,Decoy,0,-6.16045,-8.4,-2.37,-5.271500440177447
Cc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1I,C48496028_decoy,CP3A4,Decoy,0,-7.76858,-5.99,-2.66,-5.700328959203923
CCc1nc(CC(=O)NNC(=O)c2cc(Br)c[nH]2)cs1,C48923831_decoy,CP3A4,Decoy,0,-8.28062,-6.99,-3.25,-5.744249183211935
NC(=S)c1cccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)c1,C50603107_decoy,CP3A4,Decoy,0,-8.42131,-7.2,-1.89,-6.402895204912216
Nc1ncc(Br)cc1S(=O)(=O)NC[C@H]1CCCO1,C50635345_decoy,CP3A4,Decoy,0,-7.27433,-6.7,-2.62,-5.530926873920301
Nc1ncc(Br)cc1S(=O)(=O)NC[C@H]1COCCO1,C50662679_decoy,CP3A4,Decoy,0,-7.25358,-7.59,-1.64,-5.096201740745556
Cc1nnc(SCC(=O)Nc2ccc(N)cc2Br)o1,C51037668_decoy,CP3A4,Decoy,0,-7.37083,-6.39,-3.75,-5.672631658809512
NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2I)CCO1,C51582778_decoy,CP3A4,Decoy,0,-6.90742,-7.12,-1.41,-5.58081676959749
CC(Nc1ccc(SC#N)cc1F)=C1C(=O)NC(=S)NC1=O,C09875012_decoy,CP3A4,Decoy,0,-7.66505,-7.48,-2.48,-4.914866325155994
Cn1c(N)c(/N=C/c2cc(Br)ccc2O)c(=O)n(C)c1=O,C03251631_decoy,CP3A4,Decoy,0,-7.16739,-8.16,-4.27,-4.656117515058612
CCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1N,C40334564_decoy,CP3A4,Decoy,0,-7.14083,-7.11,-4.68,-6.04651921937567
Cc1n[nH]cc1CN[C@H]1C(=O)Nc2cc(F)c(Br)cc21,C42135309_decoy,CP3A4,Decoy,0,-7.79757,-7.76,-3.97,-6.440712721205771
CSc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)cc1,C58916361_decoy,CP3A4,Decoy,0,-9.23171,-8.72,-2.95,-6.73948152883753
CC[C@@]1(c2ccc(NC(=O)c3ccc[nH]c3=O)cc2)CCC(=O)NC1=O,C54198626_decoy,CP3A4,Decoy,0,-8.25881,-9.18,-2.61,-9.8725947585734
O=C1NCCC[C@H]1N[C@H]1C(=O)Nc2cc(F)c(Br)cc21,C50395509_decoy,CP3A4,Decoy,0,-7.72895,-6.98,-1.54,-5.67322667764834
NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2F)c(F)c1,C60496790_decoy,CP3A4,Decoy,0,-8.29974,-8.7,-3.52,-6.836611820393569
Cc1nc(C)c(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)s1,C61228454_decoy,CP3A4,Decoy,0,-8.85388,-7.09,-1.88,-6.7024532576094185
O=C1NC(=S)N(c2cccc3ccccc23)C(=O)/C1=C\NCCO,C05889324_decoy,CP3A4,Decoy,0,-8.79898,-8.27,-1.81,-7.162879184348128
O=C(/C=C/c1cc2ccccc2[nH]c1=O)Nc1cccc2c1OCC(=O)N2,C62508129_decoy,CP3A4,Decoy,0,-8.36308,-10.17,-2.56,-7.030522635245839
N#C[C@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CSC1=NC(=O)CC(N)=N1,C63289570_decoy,CP3A4,Decoy,0,-10.0772,-8.97,-2.22,-7.412276860635259
CC(C)n1c(=O)[nH]c([O-])c([C@@H]2NCCC3=c4ccccc4=[NH+][C@H]32)c1=O,C63372533_decoy,CP3A4,Decoy,0,-9.02059,-8.63,-2.68,-6.663745863150755
O=C([O-])c1c(S(=O)(=O)NC2CCOCC2)sc2c1CC[NH2+]C2,C67459685_decoy,CP3A4,Decoy,0,-7.44009,-7.18,-1.6,-6.220267712098637
C#CCn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21,C04033478_decoy,CP3A4,Decoy,0,-8.35811,-7.61,-1.74,-7.130390604384869
COc1ccc(N2C(=O)/C(=C/c3ccc(Br)o3)SC2=S)cc1,C01206282_decoy,CP3A4,Decoy,0,-8.58669,-8.31,-4.84,-6.305077318851624
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2sccc2C)C1=O,C04703153_decoy,CP3A4,Decoy,0,-8.68655,-7.49,-3.32,-7.493857987413591
CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1I,C01215481_decoy,CP3A4,Decoy,0,-6.93449,-7.41,-2.25,-5.558824775336504
C[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O,C05881326_decoy,CP3A4,Decoy,0,-9.3644,-8.0,-2.66,-6.63458328996675
O=C(c1cccc(F)c1)N(c1cccc(Cl)c1)[C@@H]1C=CS(=O)(=O)C1,C05070654_decoy,CP3A4,Decoy,0,-7.73532,-8.12,-3.29,-6.362979416354314
O=C1OC(c2ccccc2)=N/C1=C/c1cccn(-c2ccccc2)c1=S,C00707805_decoy,CP3A4,Decoy,0,-7.59093,-9.34,-2.47,-5.851201841854859
CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,C02406597_decoy,CP3A4,Decoy,0,-8.85406,-8.74,-4.02,-6.214141532050364
Cc1noc(C)c1CC(=O)N1CCc2sccc2[C@@H]1c1cccs1,C10219426_decoy,CP3A4,Decoy,0,-8.41415,-8.18,-1.12,-7.229350099418497
Cc1cccc2c1N(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)CCC2,C10971557_decoy,CP3A4,Decoy,0,-6.75419,-7.86,-2.93,-6.142351418999361
COc1cc(Br)cc2cc(C(=O)CBr)c(=O)oc12,C11566770_decoy,CP3A4,Decoy,0,-7.49582,-6.41,-2.2,-5.164859224339214
CC1=Nn2c(nnc2C(F)F)S/C1=C\c1cc(Br)cs1,C12413109_decoy,CP3A4,Decoy,0,-8.78912,-7.52,-1.95,-5.50211718846027
Cn1c(-c2ccccc2)nn(Cn2c(=S)sc3ccccc32)c1=S,C01091669_decoy,CP3A4,Decoy,0,-8.29474,-8.3,-3.1,-7.223080502115414
O=S(=O)(c1ccccc1)n1c(I)cc2cnccc21,C16678146_decoy,CP3A4,Decoy,0,-7.37708,-7.47,-2.44,-5.4339948493540495
C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1CCc2sccc2C1,C22398564_decoy,CP3A4,Decoy,0,-9.53661,-8.5,-1.32,-7.163465754552479
O=C(c1cc2c(s1)CCC2)N1CCN(Cc2ccc3c(c2)CCO3)CC1,C23761507_decoy,CP3A4,Decoy,0,-9.55513,-9.48,-2.5,-7.938831496168464
N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cn1,C24362203_decoy,CP3A4,Decoy,0,-7.33974,-10.65,-4.32,-6.657429587384384
CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2c3c(cccc13)CC2,C24662824_decoy,CP3A4,Decoy,0,-7.71867,-9.24,-2.45,-8.35711550895507
O=C1C[C@@H]2c3c(cccc31)CCN2S(=O)(=O)c1ccc(Br)cc1,C33811624_decoy,CP3A4,Decoy,0,-7.94938,-8.63,-2.79,-6.201610604455422
O=S(=O)(c1cccc2cccnc12)N1CCS[C@H]1c1ccccc1F,C35417014_decoy,CP3A4,Decoy,0,-8.09109,-9.56,-1.65,-6.512207200368089
C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)c1ccc(Br)cc1Cl,C37401658_decoy,CP3A4,Decoy,0,-8.09834,-6.82,-3.79,-5.559679747180139
CCc1nccn1S(=O)(=O)c1ccc(Br)cc1Br,C00714414_decoy,CP3A4,Decoy,0,-7.75789,-6.49,-2.83,-5.638056020182993
CCN1C(=C2C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21,C05127345_decoy,CP3A4,Decoy,0,-7.88579,-8.47,-3.26,-6.323654022652553
O=S(=O)(c1ccccc1Cl)N1CCN2CCc3ccccc3[C@H]2C1,C36125889_decoy,CP3A4,Decoy,0,-8.19356,-9.97,-3.24,-6.394686760228433
Cc1cccc(N2C(=O)C3=C4C[C@@H](C(C)C)OC[C@H]4SC3=NC2=S)c1,C38899359_decoy,CP3A4,Decoy,0,-9.43824,-9.87,-4.22,-7.10475963415374
CCOn1c(C)c(SC)c2c1-c1nccc(Br)c1C(=O)CC2,C39458952_decoy,CP3A4,Decoy,0,-9.06554,-7.26,-2.7,-5.983545669536359
CSc1cc(I)n2c(S(=O)(=O)C(C)C)cnc2c1,C39460096_decoy,CP3A4,Decoy,0,-8.73988,-5.67,-3.44,-5.658861016200374
CC(C)S(=O)(=O)c1cc(I)n2c(Cl)cnc2c1,C39463905_decoy,CP3A4,Decoy,0,-7.4103,-6.33,-2.56,-5.799058377892715
CS[C@@H]1CC[C@]2(C1)[C@H](F)CCCN2S(=O)(=O)Oc1ccccc1,C39511718_decoy,CP3A4,Decoy,0,-7.86853,-8.43,-4.19,-6.1235698294235
CC[C@H]1c2ccsc2CCN1C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1,C39527354_decoy,CP3A4,Decoy,0,-9.12195,-8.59,-1.72,-7.292967515121445
CC[C@]1(C)CC2=C3C(=O)N(c4ccccc4)C(=S)N=C3S[C@H]2CO1,C39700627_decoy,CP3A4,Decoy,0,-9.80709,-8.58,-1.12,-6.905068809486621
CC[C@H]1CO[C@H](C)CN1S(=O)(=O)c1c(F)cc(F)cc1Br,C40433164_decoy,CP3A4,Decoy,0,-7.37559,-8.26,-1.69,-5.829912709559017
Cn1cc([C@@H]2CCCN2C(=O)c2ccccn2)c2c(Br)cccc21,C40821191_decoy,CP3A4,Decoy,0,-7.97943,-7.35,-1.53,-6.007812330185609
Cc1ccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1F,C45500479_decoy,CP3A4,Decoy,0,-9.43303,16.39,-3.21,2.471681018872515
Cc1ccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1F,C45500482_decoy,CP3A4,Decoy,0,-8.76875,-9.61,-2.03,-7.375553154528494
COC(=O)[C@@H]1CC(=O)N(c2cc(C)c(I)c(C)c2)C1,C45889691_decoy,CP3A4,Decoy,0,-7.62989,-6.45,-2.11,-6.193294601672913
C[C@H](Oc1ccc(F)cc1Br)C(=O)N(C)c1nccs1,C48791948_decoy,CP3A4,Decoy,0,-7.21213,-7.2,-2.48,-5.9094412875708064
Cc1ccc(S(=O)(=O)N2CCN([C@H]3CCc4ccccc43)CC2)s1,C49720033_decoy,CP3A4,Decoy,0,-8.32513,-7.59,-2.38,-6.388442083540229
C=C(C)CN1C(=O)/C(=C/c2cc3c(cc2OC)C[C@H](C)O3)SC1=S,C54499676_decoy,CP3A4,Decoy,0,-8.32328,-8.16,-1.51,-6.619599411108459
CC(C)C(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Br)c(=O)n1C,C55755084_decoy,CP3A4,Decoy,0,-8.3253,-8.9,-3.39,-6.703157874505984
O=S(=O)(c1cccs1)N1CCC(c2nc3ccccc3s2)CC1,C07305437_decoy,CP3A4,Decoy,0,-9.18398,-8.32,-2.37,-6.2982146036814886
C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,C60388317_decoy,CP3A4,Decoy,0,-8.42607,-10.8,-1.2,-7.485701805982877
CC(=O)C1=C(C)C(C(=O)N2CCc3sccc3[C@H]2c2cccs2)=N[C@@H]1C,C39996681_decoy,CP3A4,Decoy,0,-9.18451,-7.9,-2.51,-8.045111407318984
Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)COC4)n2)cc1,C50206140_decoy,CP3A4,Decoy,0,-9.0273,-9.34,-1.51,-7.513192839159011
O=C(c1ccccc1)N1CCc2sc(C(=O)N3CCCCCC3)cc2C1,C65201221_decoy,CP3A4,Decoy,0,-7.91494,-9.18,-2.63,-6.86932156904664
N#Cc1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1F,C66903378_decoy,CP3A4,Decoy,0,-7.91769,-7.44,-3.75,-5.624075100366327
CSc1nc2ncn(Cc3cc(Br)ccc3F)c(=O)c2s1,C67007045_decoy,CP3A4,Decoy,0,-9.5471,-6.88,-1.3,-6.181144873974604
C[C@H]1CCc2c(C(=O)N(C)c3ccc(S(C)(=O)=O)cc3)csc2C1,C67058492_decoy,CP3A4,Decoy,0,-9.66543,-7.53,-2.56,-6.843860395175666
CC[C@H]1c2ccsc2CCN1C(=O)C(=O)N(C)c1ccc(F)c(F)c1,C67367136_decoy,CP3A4,Decoy,0,-6.94832,-7.55,-3.04,-6.622923251279155
Cc1cc(Br)ccc1N(C)C(=O)C(=O)N1CCc2sccc2C1,C67367581_decoy,CP3A4,Decoy,0,-8.05197,-7.72,-1.93,-6.169643201809105
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C,C03847915_decoy,CP3A4,Decoy,0,-9.44741,-8.6,-1.21,-10.896165934723262
O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1Sc1ccc(Cl)cc1,C02505814_decoy,CP3A4,Decoy,0,-8.44083,-8.94,-5.37,-7.774873867195011
Cc1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1,C04144581_decoy,CP3A4,Decoy,0,-8.84001,-10.52,-2.62,-7.994337878294502
Fc1ccc(-c2csc3ncnc(Oc4cccc(C(F)(F)F)c4)c23)cc1,C04284143_decoy,CP3A4,Decoy,0,-7.68804,-9.67,-2.86,-6.83489238050078
CCSc1cc(C(F)(F)F)nc2c(Br)c(C(C)(C)C)nn12,C01039260_decoy,CP3A4,Decoy,0,-7.59747,-6.64,-4.08,-5.578914748873493
Cc1ccc(C(=O)Oc2c(Br)cc(C=O)cc2Br)cc1,C03082790_decoy,CP3A4,Decoy,0,-5.74472,-6.4,-4.46,-4.974908390780223
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3,C02275952_decoy,CP3A4,Decoy,0,-8.74788,-7.81,-2.15,-7.080850132201874
COc1ccccc1[C@@H]1CC(c2cccs2)=NN1c1ccc(Br)cc1,C04578200_decoy,CP3A4,Decoy,0,-9.29105,-7.74,-1.78,-6.474376655596455
C=CCSc1nc2c(c(=O)n1CC(=C)C)C1(CCCCC1)Cc1ccccc1-2,C02372114_decoy,CP3A4,Decoy,0,-9.85183,-9.17,-1.41,-8.39678157720816
CCCCSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1c1ccc(F)c(Cl)c1,C04883240_decoy,CP3A4,Decoy,0,-8.24012,-8.25,-3.46,-8.073850641877275
CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3,C01833910_decoy,CP3A4,Decoy,0,-11.6864,-8.83,-2.97,-8.762253931244896
C=CCn1c(SCc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3,C05100667_decoy,CP3A4,Decoy,0,-9.54627,-7.97,-3.84,-8.220226882380517
CC1=N[C@H](C)[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1,C05285722_decoy,CP3A4,Decoy,0,-8.61985,-10.98,-2.82,-8.57918581024122
C[C@H]1[C@@H](C#N)N2C(c3ccccc3)=CC(c3ccccc3)=C[C@@]2(c2ccccc2)[C@@H]1C=O,C05370114_decoy,CP3A4,Decoy,0,-9.12123,-10.25,-3.67,-8.234549924562405
C[C@]12CC[C@H](OC(=O)/C=C/c3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C05696863_decoy,CP3A4,Decoy,0,-9.965,-11.4,-0.89,-8.895138881947005
O=C1OC(c2ccccc2)=N/C1=C(/Sc1ccc(Cl)cc1)c1ccccc1,C02072376_decoy,CP3A4,Decoy,0,-7.7549,-9.59,-4.55,-6.473706083867516
Cc1ccc(C(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)cc1,C06566582_decoy,CP3A4,Decoy,0,-7.63447,-9.4,-3.54,-7.175623634640007
O=C(/C=C/c1ccc(COc2ccc3c(c2)CCC3)o1)c1ccc(Cl)s1,C06926763_decoy,CP3A4,Decoy,0,-10.0647,-8.17,-3.69,-6.473784884403483
C=C(C)Cn1c(Sc2ccc(C)cc2)nc(=O)c2c3c(sc21)CCCC3,C01016420_decoy,CP3A4,Decoy,0,-9.92248,-9.19,-2.15,-8.161072620700896
CSc1ccc2c(c1)s/c(=N/C(=O)CCCSc1ccc(C)cc1)n2C,C09474231_decoy,CP3A4,Decoy,0,-9.16894,-8.32,-3.06,-11.400344679878664
O=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1nc2ccc(F)cc2s1,C09525351_decoy,CP3A4,Decoy,0,-8.4486,-8.45,-4.85,-7.6304278964573315
CSCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21,C09563562_decoy,CP3A4,Decoy,0,-9.89662,-8.09,-2.46,-7.933048556306335
C=CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(SC)cc1,C12652845_decoy,CP3A4,Decoy,0,-8.6857,-7.03,-2.32,-6.4763757809801215
C#CCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)ccc21,C12629080_decoy,CP3A4,Decoy,0,-8.84792,-7.8,-3.74,-7.683646677781486
Cn1/c(=N/C(=O)CCSCc2ccccc2)sc2c3ccccc3ccc21,C12310681_decoy,CP3A4,Decoy,0,-8.1288,-9.26,-2.68,-7.4913559381022
CSc1ccc2c(c1)s/c(=N\C(=O)CCSCc1ccccc1)n2C,C12310799_decoy,CP3A4,Decoy,0,-9.21102,-8.38,-2.13,-8.994262170619788
O=[N+]([O-])c1cc(C2SCCS2)ccc1Sc1ccc(Br)cc1,C03120399_decoy,CP3A4,Decoy,0,-7.57682,-7.64,-4.55,-6.282021104959635
Cc1ccc(/C(=C/C=C(C#N)C#N)Sc2nc3cc(Cl)ccc3s2)cc1,C16291448_decoy,CP3A4,Decoy,0,-9.36149,-9.17,-2.51,-7.539852058547082
O=c1oc2ccccc2cc1-c1csc(SCc2ccc(Cl)c(Cl)c2)n1,C16525688_decoy,CP3A4,Decoy,0,-10.7224,-8.12,-3.02,-6.738128285205314
Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1,C20602957_decoy,CP3A4,Decoy,0,-7.75219,-9.12,-2.79,-6.777036149259479
COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@@H](c3ccccc3)N12,C25504210_decoy,CP3A4,Decoy,0,-8.60535,-8.24,-3.66,-7.13602700963594
C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1,C17078784_decoy,CP3A4,Decoy,0,-8.64094,-7.86,-2.72,-7.476748306525576
CCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2,C17079577_decoy,CP3A4,Decoy,0,-8.98292,-9.35,-2.4,-8.052070444009367
Cc1cccc(-n2c(SCC(C)C)nc3sc4c(c3c2=O)CCCC4)c1,C32604571_decoy,CP3A4,Decoy,0,-9.27752,-8.17,-3.57,-8.029409778010182
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccs1,C32914605_decoy,CP3A4,Decoy,0,-9.66567,-10.88,-3.96,-9.319642065122665
Cc1ccc(N(Cc2ccc(F)cc2F)S(=O)(=O)c2ccccc2C)cc1,C36248188_decoy,CP3A4,Decoy,0,-8.49794,-8.8,-3.77,-7.294664476998077
CCCCSC1=NC(=O)[C@H]2C(=N1)c1ccccc1C[C@@]2(C)C1CCCCC1,C38597135_decoy,CP3A4,Decoy,0,-10.2719,-8.47,-1.67,-8.49800564699243
C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(SC)ccc21,C39716821_decoy,CP3A4,Decoy,0,-9.87349,-8.71,-3.1,-8.814544369557666
CSc1ccc2c(c1)s/c(=N/C(=O)c1ccc(SC(C)C)cc1)n2C,C39735523_decoy,CP3A4,Decoy,0,-7.69048,-7.64,-3.7,-5.853867270022178
C=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(Br)ccc21,C36685723_decoy,CP3A4,Decoy,0,-8.78651,-8.19,-4.57,-7.919018843629169
CCCO[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@@H](OCCC)CC[C@H]32)C1,C39738316_decoy,CP3A4,Decoy,0,-9.69027,-8.61,-1.93,-7.960562696080641
N#C/C(=C\c1ccc(-c2ccccc2F)o1)c1nc(-c2ccc(Cl)cc2)cs1,C39885001_decoy,CP3A4,Decoy,0,-9.62905,-10.0,-3.74,-7.324672371609247
N#CC(C#N)=C(/C=C/c1ccc(-c2ccccc2F)o1)c1ccc(Br)cc1,C40147091_decoy,CP3A4,Decoy,0,-7.80671,-9.68,-3.7,-7.141308598206966
CCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(Cl)c(C)c1,C40890716_decoy,CP3A4,Decoy,0,-8.64166,-8.06,-1.58,-9.049544328515104
O=S(=O)(/N=c1\ssc(Sc2ccccc2)c1Cl)c1ccccc1,C43464876_decoy,CP3A4,Decoy,0,-9.45829,-9.49,-4.1,-7.322718883869542
CCCCCC(=O)O[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C,C43764057_decoy,CP3A4,Decoy,0,-9.76655,-9.43,-2.06,-8.299237650138192
CCOc1ccc(/N=C/c2ccc(-c3ccc(Br)cc3F)o2)cc1,C59714099_decoy,CP3A4,Decoy,0,-7.80876,-8.39,-2.31,-6.844164599765349
C[C@H](Sc1nnc(-c2ccc(Br)cc2)o1)c1ccc(F)c(F)c1,C59925501_decoy,CP3A4,Decoy,0,-9.66927,-8.48,-2.88,-6.388756218643521
CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2ccccc2C)cs1,C59929716_decoy,CP3A4,Decoy,0,-9.01447,-7.95,-1.65,-7.880377581321219
FC(F)(F)c1ccc(-c2nc(CSc3ccc(Cl)nn3)cs2)cc1,C55544190_decoy,CP3A4,Decoy,0,-8.68561,-8.11,-2.53,-5.834334582132332
Cc1noc2nc(-c3cccs3)cc(C(F)(F)F)c12,C03198875_decoy,CP3A4,Decoy,0,-6.03846,-7.9,-2.13,-5.335061682593365
N#Cc1cccc(Oc2ccc(Br)cc2)c1C#N,C00482203_decoy,CP3A4,Decoy,0,-6.71531,-6.85,-3.41,-4.608589176510521
CC[C@H]1C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccccc1,C00376936_decoy,CP3A4,Decoy,0,-6.80914,-8.57,-2.64,-6.20995280340998
Cc1ccc([C@@H]2c3ccccc3C=CN2C(=O)c2ccccc2)o1,C04991360_decoy,CP3A4,Decoy,0,-7.38595,-9.08,-3.35,-6.696310748392659
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(C)s1,C05046799_decoy,CP3A4,Decoy,0,-6.5195,-7.36,-3.01,-5.184974437034861
Cc1c(F)c(F)c(N2N=C(C(C)(C)C)CC2=O)c(F)c1F,C05212021_decoy,CP3A4,Decoy,0,-6.24448,-7.69,-0.72,-5.042358672947632
O=C1c2ccccc2CC[C@@H]1Sc1nc2ccccc2o1,C05428936_decoy,CP3A4,Decoy,0,-7.65198,-8.86,-4.32,-5.75918873380802
N#C[C@@H](C(=O)C1CCCCC1)c1nc2ccccc2s1,C05578527_decoy,CP3A4,Decoy,0,-7.95608,-7.96,-2.16,-5.761922281237255
O=S(=O)(c1ccc(F)c(F)c1)N1CCCCCCC1,C03259422_decoy,CP3A4,Decoy,0,-6.09309,-8.38,-2.07,-4.95044399646925
O=S(=O)(Oc1ccc2ccccc2c1)c1cccs1,C05605137_decoy,CP3A4,Decoy,0,-7.22939,-8.34,-2.8,-5.062021926308119
O=[N+]([O-])/C(Br)=C/c1ccccc1Br,C06513689_decoy,CP3A4,Decoy,0,-6.3146,-6.45,-2.35,-4.754976827955669
O=C(/C=C/c1ccco1)N1CCCSc2ccccc21,C07718893_decoy,CP3A4,Decoy,0,-7.16322,-7.13,-1.91,-5.5335776101416885
Cc1csc(Sc2ncnc3sc(C)c(C)c23)n1,C07983863_decoy,CP3A4,Decoy,0,-8.95301,-7.03,-2.79,-5.242521207174416
CN(C)c1ccc(/C=C/C=C2/OC(=O)c3ccccc32)cc1,C01283173_decoy,CP3A4,Decoy,0,-7.45013,-7.87,-2.84,-5.956452394972848
CC(C)/N=c1\ccccn1C(=O)c1ccc(Br)cc1,C10798189_decoy,CP3A4,Decoy,0,-6.906,-7.71,-1.53,-5.489790090755771
CC(C)/N=c1\ccccn1C(=O)/C=C/c1ccc(F)cc1,C10798390_decoy,CP3A4,Decoy,0,-6.28659,-7.85,-2.9,-5.50274490158449
N#C/C(=C/N1CCc2ccccc21)c1nc2ccccc2s1,C11612400_decoy,CP3A4,Decoy,0,-8.09644,-8.67,-1.98,-5.640900381913813
N#C[C@@H](c1ccc(Br)cc1)c1ccc(Cl)nn1,C15442829_decoy,CP3A4,Decoy,0,-6.77113,-5.88,-2.27,-4.61356360358596
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(C)cc1,C16948897_decoy,CP3A4,Decoy,0,-6.85834,-8.22,-3.3,-5.528351546546443
Cc1nn(C)c(O[C@H]2C[C@@H](C)CC(C)(C)C2)c1CCl,C20517536_decoy,CP3A4,Decoy,0,-7.28787,-6.26,-1.65,-5.459466472204348
CN(C(=O)[C@]1(C)CC1(Cl)Cl)c1nc2ccccc2s1,C26963989_decoy,CP3A4,Decoy,0,-7.77614,-6.75,-3.71,-5.196657914628541
CC(C)c1cc(Br)c2occ(C=O)c(=O)c2c1,C33495172_decoy,CP3A4,Decoy,0,-6.72124,-6.64,-2.8,-5.448726499414134
Cc1ccc2nc(-c3ccsc3)cc(C(=O)N3CCCC3)c2c1,C35218043_decoy,CP3A4,Decoy,0,-7.89058,-8.02,-0.82,-6.536066392122358
Cc1sc2nc(C3CC3)nc(N3CCC(C)CC3)c2c1C,C35552773_decoy,CP3A4,Decoy,0,-9.04983,-8.71,-3.76,-7.139646125976302
CC(C)c1nn(-c2ccccc2Br)cc1C=O,C35778976_decoy,CP3A4,Decoy,0,-6.25985,-7.3,-0.95,-4.830904143174947
Cc1cc(Br)ccc1-c1nc(CCl)no1,C36830538_decoy,CP3A4,Decoy,0,-7.29699,-6.28,-0.88,-4.4256512225444
O=C(/C=C(/[O-])c1ccccc1Br)c1ccco1,C36889836_decoy,CP3A4,Decoy,0,-6.91989,-6.77,-1.95,-6.4239253140879455
C[C@@H]1C[C@@H]1C(=O)c1cc2c(cc1Br)OCCCO2,C37364623_decoy,CP3A4,Decoy,0,-7.12086,-7.08,-1.76,-5.076701826699268
O=C1O[C@]2(C(=O)c3ccc(Br)cc3)CCCC[C@H]12,C37634109_decoy,CP3A4,Decoy,0,-7.16184,-7.26,-0.93,-5.427205361449605
COC(=O)/C(=C1/Oc2ccc(C)cc2S1)C(F)(F)F,C01857183_decoy,CP3A4,Decoy,0,-6.16124,-6.84,-2.17,-5.253857381636378
C[C@H](N(C)C(=O)c1cnc(Cl)c(Cl)c1)C(C)(C)C,C37984233_decoy,CP3A4,Decoy,0,-6.97614,-6.38,-2.42,-5.729292805220757
CCOc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O,C38320891_decoy,CP3A4,Decoy,0,-7.16426,-7.75,-0.94,-5.898164821328845
CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2ccccc2F)C1,C37975647_decoy,CP3A4,Decoy,0,-7.9278,-8.79,-1.15,-5.777270316541791
CCc1cc(Oc2ccc(C)cc2Br)ncn1,C40764977_decoy,CP3A4,Decoy,0,-6.56364,-6.12,-2.18,-4.738656985240955
CC(C)n1cc(C=O)c(-c2ccc(Br)cc2)n1,C40926242_decoy,CP3A4,Decoy,0,-6.10173,-6.36,-3.36,-5.46346773009482
CCc1nc(N2CCCC[C@@H]2C)c2c3c(sc2n1)CCC3,C41090204_decoy,CP3A4,Decoy,0,-8.464,-8.11,-1.98,-5.787607245907029
C[C@@H](Cl)c1ccc(C(=O)N2c3ccccc3C[C@@H]2C)o1,C41673180_decoy,CP3A4,Decoy,0,-7.26656,-7.81,-1.23,-5.97553512928091
Cc1ccc(CN(C)C(=O)C2(C#N)CCCCCC2)cc1,C44765295_decoy,CP3A4,Decoy,0,-6.31663,-7.45,-4.5,-6.117554372257027
Clc1cc(-c2csc(-c3cnccn3)n2)c(Cl)s1,C48640700_decoy,CP3A4,Decoy,0,-8.49969,-6.73,-4.08,-5.163760510022436
Cc1ccccc1SCc1cc(=O)n2ccsc2n1,C48835253_decoy,CP3A4,Decoy,0,-8.04835,-7.48,-2.61,-5.441701951518924
CC(C)(C)c1nnc(-c2ccc(F)cc2Br)o1,C50309255_decoy,CP3A4,Decoy,0,-7.02435,-6.52,-2.12,-4.236639967803972
Cc1ccsc1[C@@H](Cl)c1ccc2c(c1)n(C)c(=O)n2C,C51392880_decoy,CP3A4,Decoy,0,-7.42425,-6.77,-2.63,-4.893832748041704
Cc1ccc(F)c(C(=O)c2cc3c(cc2Cl)OCCO3)c1,C52981461_decoy,CP3A4,Decoy,0,-7.51582,-8.56,-1.95,-5.695709876643402
CCN1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1,C16579941_decoy,CP3A4,Decoy,0,-6.85931,-7.13,-3.05,-5.835760332618173
Cc1cccc(-n2ccnc2S[C@@H]2CCCCC2=O)c1,C58055500_decoy,CP3A4,Decoy,0,-6.71137,-7.59,-2.2,-6.0402013056892185
C[C@H](N(C)C(=O)c1cc(Cl)nc(Cl)c1)C(C)(C)C,C37982946_decoy,CP3A4,Decoy,0,-6.96587,-6.02,-2.71,-5.89452165430128
ClC1=NC(c2ccccc2)=N[C@H]1/C=N/C1CCCCC1,C63581798_decoy,CP3A4,Decoy,0,-8.41884,-7.91,-3.58,-5.336770698128461
Cc1ccc(S(=O)(=O)/N=[S@](\C)c2ccccc2)cc1,C13154277_decoy,CP3A4,Decoy,0,-7.62034,-8.47,-3.95,-6.864686255279329
Cc1cc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2,C00217120_decoy,CP3A4,Decoy,0,-6.41085,-8.48,-1.84,-5.4730628047286425
Fc1cc(F)cc(Oc2ncc(Br)cn2)c1,C67120347_decoy,CP3A4,Decoy,0,-6.18209,-6.24,-0.81,-4.36871940792164
CC[NH+](CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1,C03999254_decoy,CP3A4,Decoy,0,-9.06067,-8.96,-1.8,-8.480364409127645
Cc1cccc(Cn2cccc2C[NH+](Cc2cccc(F)c2F)[C@@H](C)C(C)C)c1,C04735735_decoy,CP3A4,Decoy,0,-8.04441,-9.03,-4.06,-7.861169561028731
Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccc(Cl)cc3)sc2c1,C05121582_decoy,CP3A4,Decoy,0,-8.35552,-7.75,-1.49,-8.480865901620636
Cc1ccc(C)c(C(=O)N(CCC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)c1,C05122692_decoy,CP3A4,Decoy,0,-7.73249,-8.66,-2.81,-6.889515784087262
Cc1cccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccc(Cl)cc3)nc12,C05239611_decoy,CP3A4,Decoy,0,-9.42607,-7.25,-4.64,-7.132102895239588
Fc1ccc(-c2noc(C[NH+]3CCc4sccc4[C@H]3c3ccccc3)n2)cc1,C08944390_decoy,CP3A4,Decoy,0,-9.57287,-9.69,-2.78,-7.652191181628731
C[NH+](C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(Cl)cc2s1,C10461283_decoy,CP3A4,Decoy,0,-9.83805,-8.19,-2.64,-7.744945856737218
Cc1ccc(C)c(CC(=O)N(CCC[NH+](C)C)c2nc3c(C)c(Cl)ccc3s2)c1,C10698601_decoy,CP3A4,Decoy,0,-9.60065,-8.08,-4.88,-10.638197617222644
CCC[NH+]1CCc2c(sc3nc(SCCC(C)C)n(-c4ccc(C)cc4)c(=O)c23)C1,C01808110_decoy,CP3A4,Decoy,0,-10.2913,-8.99,-3.69,-8.622324080858656
Cc1cc(Cl)cc2sc(N(CC[NH+](C)C)C(=O)c3ccc(Cl)s3)nc12,C12493281_decoy,CP3A4,Decoy,0,-9.36529,-7.4,-2.91,-7.255296556032527
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@@H]4C=C(OC(=O)CC[NH+]5CCCC5)CC[C@@]4(C)[C@@H]3CC[C@]12C,C15958317_decoy,CP3A4,Decoy,0,-10.652,-9.93,-1.01,-8.962375796241957
C[C@H](c1nnc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1)[NH+](C)C,C23483429_decoy,CP3A4,Decoy,0,-9.00914,-8.86,-3.88,-7.717890108693939
C[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1Cl,C23871762_decoy,CP3A4,Decoy,0,-9.84392,-8.37,-3.64,-7.758318216333305
CCC[NH+](Cc1ccc(C)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1,C33068942_decoy,CP3A4,Decoy,0,-6.15987,-8.6,-5.58,-6.145424406981491
Cc1ccc(C[NH+](Cc2ccccc2)Cc2cc(=O)n3c4c(sc3n2)CCCC4)cc1,C33068952_decoy,CP3A4,Decoy,0,-9.61484,-9.35,-3.93,-8.274470935897371
CC(C)C[NH+]1CCN(c2nc(-c3ccccc3)nc3sc4c(c23)CCC4)CC1,C34756898_decoy,CP3A4,Decoy,0,-9.08296,-10.42,-3.49,-7.226500585470682
C[NH+]1CCN(c2nc(SCc3ccccc3)nc3scc(-c4ccccc4)c23)CC1,C34774443_decoy,CP3A4,Decoy,0,-10.4299,-9.72,-4.64,-8.312317055654889
CCOc1ccc(C[NH+]2CCCn3cccc3[C@@H]2c2c(C)cc(C)cc2C)cc1,C35791709_decoy,CP3A4,Decoy,0,-8.44177,-10.67,-3.53,-7.836518656880977
Cc1ccccc1C[NH+](Cc1cccn1Cc1cccc(F)c1)C1CCCCC1,C35841115_decoy,CP3A4,Decoy,0,-8.32118,-10.11,-4.61,-9.298506257729969
Cc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[NH+]2CCC(C)CC2)cc1,C36343564_decoy,CP3A4,Decoy,0,-8.72518,-10.85,-3.07,-9.09317509016094
CCOc1ccc(C[NH+]2CCCn3cccc3[C@H]2c2ccc(OCC)cc2)cc1,C36347744_decoy,CP3A4,Decoy,0,-8.68336,-9.24,-3.17,-7.6435562558734995
Cc1ccc(C[NH+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)cc1,C36347871_decoy,CP3A4,Decoy,0,-8.72551,-9.89,-2.44,-8.019437726211198
COc1cccc([C@@H]2c3cccn3CCC[NH+]2Cc2cccc(C(F)(F)F)c2)c1OC,C36347955_decoy,CP3A4,Decoy,0,-7.87882,-10.68,-3.81,-8.194549771371214
CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(C)c(C)ccc2s1,C36638213_decoy,CP3A4,Decoy,0,-9.07386,-8.91,-4.32,-8.205927937962892
COc1cc(C[NH+]2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)cc(OC)c1,C37522472_decoy,CP3A4,Decoy,0,-8.31843,-9.83,-2.65,-7.619633908751933
COc1ccc(OC)c([C@H]2[C@@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2Cc2ccc(Cl)s2)c1,C38733680_decoy,CP3A4,Decoy,0,-10.1148,-9.18,-3.36,-8.584222103428083
CCc1ccc(N(Cc2ccc(F)cc2)C[C@H]2C=c3ccc(OC)cc3=[NH+]C2=O)cc1,C38825835_decoy,CP3A4,Decoy,0,-8.95024,-8.65,-3.67,-8.078576789112839
Cc1cc(Cl)cc2sc(N(CC[NH+](C)C)C(=O)c3ccc(F)c(F)c3)nc12,C38837595_decoy,CP3A4,Decoy,0,-8.61938,-7.54,-3.88,-6.880777527541686
Cc1ccc(N(C[C@H]2C=c3ccccc3=[NH+]C2=O)C(=O)c2ccccc2C)c(C)c1,C38890393_decoy,CP3A4,Decoy,0,-8.10393,-9.49,-3.58,-7.580464956160163
Cc1ccc(C)c(N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)c2ccccc2Cl)c1,C38898660_decoy,CP3A4,Decoy,0,-8.78611,-11.9,-4.62,-8.314808338267412
Cc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccc(C)c(C)c1)C=2,C38899563_decoy,CP3A4,Decoy,0,-8.94638,-10.39,-3.57,-8.786395100394953
Cc1ccc(N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2ccccc2Cl)cc1,C38899590_decoy,CP3A4,Decoy,0,-7.77541,-10.5,-3.77,-8.34560850490864
Cc1ccc2c(c1)=C[C@H](CN(C(=O)c1ccccc1)c1ccccc1C)C(=O)[NH+]=2,C38905934_decoy,CP3A4,Decoy,0,-7.78132,-10.06,-4.77,-8.46873697890133
Cc1cccc(N(C[C@@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)C2CCCCC2)c1,C38906074_decoy,CP3A4,Decoy,0,-8.15761,-11.43,-4.29,-8.743492682183064
Cc1cccc(N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)C2CCCCC2)c1,C38906075_decoy,CP3A4,Decoy,0,-8.60547,-10.91,-4.65,-8.508703563590299
Cc1cccc(C(=O)N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)c2ccc(C)c(C)c2)c1,C38917564_decoy,CP3A4,Decoy,0,-8.69222,-9.74,-1.12,-8.15930378844806
Cc1cccc(C(=O)N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)c2ccccc2)c1,C38925855_decoy,CP3A4,Decoy,0,-8.17243,-9.72,-4.74,-7.612308625424133
Cc1cccc(N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)c2ccccc2C)c1,C38932232_decoy,CP3A4,Decoy,0,-7.6178,-10.07,-2.57,-8.522502657390811
CCCN(C[C@H]1C=c2cc(C)ccc2=[NH+]C1=O)C(=O)c1ccc(C(C)(C)C)cc1,C38959474_decoy,CP3A4,Decoy,0,-9.71892,-8.47,-3.47,-7.947189986157154
Cc1ccc(C)c(N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)c2ccccc2C)c1,C39012086_decoy,CP3A4,Decoy,0,-8.76116,-10.53,-3.68,-8.080411932361136
S=C1N=[NH+][C@H](c2ccccc2Cl)N1/N=C/c1ccc(-c2ccccc2)cc1,C39012618_decoy,CP3A4,Decoy,0,-8.8974,-8.8,-4.39,-7.366821958209041
C(=C/c1ccccc1)\C[NH+]1CCN(Cc2ccccc2OCc2ccccc2)CC1,C39199781_decoy,CP3A4,Decoy,0,-8.84319,-10.68,-3.22,-8.382882026159365
C1=NN=C(c2ccccc2)[C@@H]1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C39938261_decoy,CP3A4,Decoy,0,-7.43346,-9.27,-1.34,-7.235932192124306
CCCN1C(c2ccccc2)=NC(C(F)(F)F)(C(F)(F)F)[NH+]=C1CCc1ccccc1,C21032114_decoy,CP3A4,Decoy,0,-7.42182,-10.03,-5.15,-7.627385336863922
Cc1ccc(N(C[C@H]2C=c3cc(C)ccc3=[NH+]C2=O)C(=O)c2cccc(C)c2)cc1,C63395678_decoy,CP3A4,Decoy,0,-8.43235,-10.28,-2.84,-7.766927394500357
CCOc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cccs2)cc1,C63503172_decoy,CP3A4,Decoy,0,-9.47658,-9.23,-1.48,-7.742551309252278
CCOc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccc(C)cc2)cc1,C63561822_decoy,CP3A4,Decoy,0,-8.85951,-8.65,-4.92,-7.553861237673166
c1ccc(C(c2ccccc2)N2CCN(CC3=c4ccccc4=[NH+]C3)CC2)cc1,C63641559_decoy,CP3A4,Decoy,0,-8.64386,-10.1,-1.69,-9.76971189401712
COc1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2CCCC(F)(F)F)ccc1F,C64143626_decoy,CP3A4,Decoy,0,-8.71294,-9.67,-4.28,-8.05181648801684
COc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)/C=C/c2ccccc2)cc1,C64427062_decoy,CP3A4,Decoy,0,-8.82021,-10.45,-4.49,-9.907257737746306
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](CC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C,C03849647_decoy,CP3A4,Decoy,0,-9.03986,-8.02,-2.93,-7.302013299112661
Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)SC2=S)c1C,C01210209_decoy,CP3A4,Decoy,0,-7.71551,-7.87,-1.16,-6.497914796420407
CC(C)c1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1,C04425560_decoy,CP3A4,Decoy,0,-9.696,-8.58,-1.3,-8.764620274792719
O=C([O-])c1cccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1,C03118555_decoy,CP3A4,Decoy,0,-8.0077,-8.98,-2.73,-6.424729472370885
CO[C@H]1c2c(nc3ccccc3c2C(=O)[O-])-c2ccccc2C1(C)C,C01745515_decoy,CP3A4,Decoy,0,-6.80192,-9.03,-2.24,-5.95245117744855
O=C([O-])c1c2c(nc3ccccc13)/C(=C/c1ccccc1OC(F)F)CCC2,C05788424_decoy,CP3A4,Decoy,0,-7.0941,-8.39,-2.95,-6.50459845832761
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N(C1CCCCC1)C1CCCCC1,C00393493_decoy,CP3A4,Decoy,0,-8.18687,-8.78,-1.5,-7.268255044546317
O=C([O-])c1cccc(N2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)c1,C01134804_decoy,CP3A4,Decoy,0,-9.31977,-9.3,-1.71,-7.162011733665697
Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)[O-])c2N(C)C)cc1,C11850147_decoy,CP3A4,Decoy,0,-7.46436,-9.34,-4.98,-7.0078785305139695
N#C/C(=C\c1ccc(C(=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2)cs1,C13187025_decoy,CP3A4,Decoy,0,-6.54744,-8.61,-1.61,-5.983109369928389
N#Cc1ccc(-c2ccccc2)nc1S[C@@H](C(=O)[O-])c1ccccc1,C00154676_decoy,CP3A4,Decoy,0,-7.95254,-8.5,-4.19,-7.305776787082669
[S-]c1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Br)s1,C06059927_decoy,CP3A4,Decoy,0,-9.3462,-7.07,-2.15,-6.139319949202071
CN(C)c1ccc(/C=C(\C#N)c2nc([O-])c3cc(Cl)ccc3n2)cc1,C08569539_decoy,CP3A4,Decoy,0,-8.36636,-7.64,-1.97,-6.13579633181
C/C(=N\C1Cc2ccccc2C1)C1=C([O-])C[C@H](c2ccc(N(C)C)cc2)CC1=O,C21344957_decoy,CP3A4,Decoy,0,-7.97737,-8.5,-1.48,-8.923194992648687
O=c1c(/C=N/c2ccccc2)c([O-])c2c(n1-c1ccccc1)CCCC2,C00194466_decoy,CP3A4,Decoy,0,-7.19819,-9.17,-3.9,-5.725083440472428
Cc1sc([N-]S(=O)(=O)c2ccc3ccccc3c2)c(C#N)c1C,C27929570_decoy,CP3A4,Decoy,0,-7.49892,-9.22,-2.07,-6.582862739167432
N#C/C(=C\c1csc(Br)c1)c1nc([O-])c2ccc(Cl)cc2n1,C31855646_decoy,CP3A4,Decoy,0,-8.46405,-8.34,-2.82,-6.372644386649493
Cc1ccsc1/C=N\n1c([S-])nnc1-c1ccc(Cl)cc1,C01249246_decoy,CP3A4,Decoy,0,-8.70703,-6.22,-1.8,-5.859671427912044
Cc1csc(-c2csc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)c2)n1,C33297632_decoy,CP3A4,Decoy,0,-8.86462,-9.14,-2.11,-6.978252200033858
Cc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,C33297742_decoy,CP3A4,Decoy,0,-9.69497,-7.49,-3.77,-7.305703795319025
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2[O-])c1,C01253556_decoy,CP3A4,Decoy,0,-6.67364,-9.6,-2.44,-6.498524131861248
[S-]c1nnc(-c2ccccc2)n1/N=C\C(Cl)=C\c1ccccc1,C02339051_decoy,CP3A4,Decoy,0,-7.94723,-7.8,-4.89,-8.425604419674691
CSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccccc1,C06184532_decoy,CP3A4,Decoy,0,-5.65301,-9.93,-1.26,-5.325252752565893
CCCc1ccc([N-]S(=O)(=O)c2sc(Cl)nc2C)cc1,C35357274_decoy,CP3A4,Decoy,0,-7.65858,-7.21,-3.39,-5.991022080392512
Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Cc1ccc(Br)s1,C35650981_decoy,CP3A4,Decoy,0,-7.20499,-7.66,-4.17,-6.985144945179478
Fc1cccc(-c2nnc([S-])n2-c2cccc3ncccc23)c1F,C12324725_decoy,CP3A4,Decoy,0,-9.11338,-9.06,-2.79,-6.998249560886321
O=C([O-])c1ccc(Cl)c(S(=O)(=O)Cc2ccc(Cl)s2)c1,C37310861_decoy,CP3A4,Decoy,0,-7.90656,-6.58,-2.68,-6.046292156053105
O=S(=O)([N-]c1nc2ccccc2s1)c1ccc(Cl)s1,C00470448_decoy,CP3A4,Decoy,0,-8.33931,-7.38,-5.15,-5.9142312396189
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C06779986_decoy,CP3A4,Decoy,0,-9.27973,-9.13,-1.53,-9.070795093957134
CC(/C=C1\SC(=S)N([C@H](C(=O)[O-])c2ccccc2)C1=O)=C\c1ccccc1,C04158671_decoy,CP3A4,Decoy,0,-8.37399,-9.98,-3.48,-9.749730438261055
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@H]12,C39206607_decoy,CP3A4,Decoy,0,-8.76797,-8.36,-1.69,-8.457798254030376
C/C(=C1/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C1=O)c1ccc(C)c(C)c1,C39861831_decoy,CP3A4,Decoy,0,-8.23441,-7.76,-4.2,-7.647133159929013
Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C)nc3c2ccc2ccccc23)c1,C40384458_decoy,CP3A4,Decoy,0,-8.19065,-9.21,-3.77,-7.337975358973728
C[C@@H]1CCc2c(sc([N-]S(=O)(=O)c3ccc4ccccc4c3)c2C#N)C1,C40944769_decoy,CP3A4,Decoy,0,-8.73843,-9.66,-1.89,-7.27232848967119
[O-]c1nc(SCc2cc(Cl)c3c(c2)COCO3)nc2c1CCC2,C41607858_decoy,CP3A4,Decoy,0,-8.95927,-8.53,-1.74,-6.94913983373372
O=C([O-])[C@]1(Oc2ccc(I)cc2)CCOc2ccccc21,C41957123_decoy,CP3A4,Decoy,0,-7.71848,-7.44,-2.48,-6.012361760131515
C/C(=C\c1c(Sc2ccc(C)cc2)nc2sccn12)C(=O)[O-],C44222856_decoy,CP3A4,Decoy,0,-8.75733,-8.64,-3.23,-7.249883388539271
Cc1ccc(Br)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-],C48501915_decoy,CP3A4,Decoy,0,-7.37595,-8.75,-1.88,-6.055589450837356
CC[C@@H](C)Oc1cccc([N-]S(=O)(=O)c2sccc2Br)c1,C48801992_decoy,CP3A4,Decoy,0,-7.78374,-7.8,-5.33,-6.3876329171417465
Cc1occc1/C([O-])=C(/C#N)C(=O)c1ccc(CSc2ccccc2)cc1,C49167225_decoy,CP3A4,Decoy,0,-8.49161,-9.32,-4.11,-7.618570031157047
COc1ccc(/C=C(\C#N)c2nc([O-])c3ccc(Cl)cc3n2)cc1C,C31855654_decoy,CP3A4,Decoy,0,-8.31303,-8.69,-4.2,-6.354174636251185
Cc1cccc(/C=C2\C(=O)N(c3ccc(Br)c(C)c3)C(=O)N=C2[O-])c1,C33323236_decoy,CP3A4,Decoy,0,-9.13601,-8.34,-1.92,-6.754565715171773
Cc1ccc(C)c(S(=O)(=O)/N=C(\[O-])C23CC4CC(CC(C4)C2)C3)c1,C46929201_decoy,CP3A4,Decoy,0,-9.3689,-9.56,-1.72,-7.833210897539296
O=S(=O)(/N=C(/[N-]c1ccccc1F)C(Cl)(Cl)Cl)c1ccccc1,C16777062_decoy,CP3A4,Decoy,0,-8.78375,-8.61,-3.76,-7.9041470775914195
C=CCOc1ccc(/C=C2\SC([N-]c3ccc(F)cc3)=NC2=O)cc1,C13619066_decoy,CP3A4,Decoy,0,-8.50679,-7.61,-1.27,-8.587329096172825
Cc1ccc(C2=NN=C3N=C(c4ccccc4C)C=C(C(=O)[O-])[C@@H]32)cc1,C20492091_decoy,CP3A4,Decoy,0,-7.95078,-8.03,-2.55,-6.58349342630672
CCOc1ccccc1/N=C/C1=C([O-])C[C@@H](c2ccccc2)CC1=O,C13523448_decoy,CP3A4,Decoy,0,-7.41315,-9.93,-4.67,-7.579867715251771
CSc1sc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)nc1C,C66254441_decoy,CP3A4,Decoy,0,-8.97429,-6.82,-3.47,-6.473036941263783
CSc1sc([N-]S(=O)(=O)c2ccc(C)cc2Br)nc1C,C66254532_decoy,CP3A4,Decoy,0,-9.36062,-6.14,-3.93,-6.226303746620459
Cc1cc(C)cc(/C=C(/C#N)c2nc([O-])c3ccc(Cl)cc3n2)c1,C67006353_decoy,CP3A4,Decoy,0,-8.32517,-8.07,-2.91,-6.0828899502522615
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2c(C)[nH]c3ccccc23)C1=O,C04308469_decoy,CP3A4,Decoy,0,-7.07448,-9.99,-4.81,-7.679233195596826
CCOC(=O)NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCCC2,C05145801_decoy,CP3A4,Decoy,0,-8.44703,-9.96,-3.11,-8.360579606717438
CC[C@H]1CCc2sc(C(=O)NNS(=O)(=O)c3cccc(C#N)c3)cc2C1,C07403060_decoy,CP3A4,Decoy,0,-8.92467,-9.33,-3.67,-7.958028024478696
CCOc1ccc(C(=O)NNC(=O)C2c3ccccc3Oc3ccccc32)cc1,C07797024_decoy,CP3A4,Decoy,0,-7.79541,-8.86,-3.29,-6.853969074631566
CNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1,C08175168_decoy,CP3A4,Decoy,0,-9.56696,-8.3,-3.04,-8.629530454083376
CCc1ccc([C@@H](C)NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1,C08889977_decoy,CP3A4,Decoy,0,-8.12098,-9.56,-2.7,-8.291494833194887
C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc(F)c(F)c1F,C09074849_decoy,CP3A4,Decoy,0,-8.54707,-8.99,-4.6,-9.066427361835627
O=C(Nc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1,C09234289_decoy,CP3A4,Decoy,0,-7.76714,-10.04,-0.88,-7.597312820721719
O=C(NC1CCCCC1)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1,C10462392_decoy,CP3A4,Decoy,0,-9.0612,-10.13,-1.72,-8.163753699623095
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c1,C13000277_decoy,CP3A4,Decoy,0,-8.67515,-7.13,-4.07,-7.053314524054325
O=c1[nH]c2cc3c(cc2cc1CNc1ccc(Oc2ccccc2)cc1)OCCO3,C13561331_decoy,CP3A4,Decoy,0,-9.1711,-9.44,-4.4,-7.0168110819563605
C[C@@H](OC(=O)c1ccc(Br)s1)C(=O)NC(=O)NC1CCCC1,C16800307_decoy,CP3A4,Decoy,0,-8.35929,-6.98,-1.74,-5.877978221700135
CCc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)[C@@H](C#N)C(=O)N2)cc1,C17027319_decoy,CP3A4,Decoy,0,-9.42403,-9.46,-4.4,-8.48367710385008
CC[C@@H](C)NC(=O)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21,C20757104_decoy,CP3A4,Decoy,0,-8.31248,-8.15,-2.54,-7.322790662297978
C[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)cc2NC1=O,C21244200_decoy,CP3A4,Decoy,0,-8.46775,-8.99,-2.84,-7.2115852642932445
C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)c1ccc(Cl)cc1,C24521831_decoy,CP3A4,Decoy,0,-9.41725,-9.51,-2.68,-7.082438196460303
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC[C@@H]2CCCc3ccccc32)C1=O,C29109760_decoy,CP3A4,Decoy,0,-8.40438,-10.82,-2.7,-8.417765920353649
O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)N[C@@H]1CCc2ccccc21,C33287474_decoy,CP3A4,Decoy,0,-8.88783,-10.76,-3.01,-9.64739503316224
C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl,C18283588_decoy,CP3A4,Decoy,0,-9.5173,-7.94,-3.32,-7.889531109801216
CC[C@@H](C(=O)Nc1nn(C)c2c1[C@@H](c1ccccc1)CC(=O)N2)c1ccccc1,C38519748_decoy,CP3A4,Decoy,0,-8.27108,-9.52,-4.01,-7.617360031142341
Cn1c(C(=O)NCC(=O)Nc2ccc(N3CCCCC3)cc2)cc2sccc21,C40762612_decoy,CP3A4,Decoy,0,-9.08044,-9.33,-4.45,-7.898319564780984
CC(C)c1ccc(NC(=O)CCc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,C41187407_decoy,CP3A4,Decoy,0,-7.72925,-11.33,-2.44,-7.171719180211401
O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cc(=O)c2ccccc2[nH]1,C41786553_decoy,CP3A4,Decoy,0,-8.83517,-8.35,-4.31,-7.244803221738723
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C1=Cc2cc(Cl)ccc2OC1,C16181600_decoy,CP3A4,Decoy,0,-7.92161,-10.11,-2.67,-8.087579126918792
COc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=C2CCCC2)C(=O)N3)cc1,C46053957_decoy,CP3A4,Decoy,0,-8.27578,18.08,-1.87,3.684434388892904
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1nc2c(s1)C[C@H](C)CC2,C46562147_decoy,CP3A4,Decoy,0,-10.1487,-8.53,-1.17,-8.413149978113289
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccccc1,C46634343_decoy,CP3A4,Decoy,0,-8.35821,-10.28,-3.69,-9.136439434051518
C=CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1,C12347940_decoy,CP3A4,Decoy,0,-9.09872,-9.43,-1.94,-8.433313067611678
CCCNC(=O)[C@@H]1CCCN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)C1,C51617002_decoy,CP3A4,Decoy,0,-8.27977,-8.94,-1.8,-10.176942481740094
Cc1csc(NC(=O)C2CCN(C(=O)N[C@H](C)Cc3ccsc3)CC2)n1,C52582392_decoy,CP3A4,Decoy,0,-8.80389,-8.59,-1.82,-7.684725776375697
C[C@H](CCc1ccco1)NC(=O)Nc1cc2c(cc1Br)OCCO2,C53978000_decoy,CP3A4,Decoy,0,-8.30067,-7.79,-3.57,-7.112746510642339
CC1=Nc2nc(SCc3ccccc3F)nn2[C@H](c2cccc(F)c2)[C@H]1C(N)=O,C54219808_decoy,CP3A4,Decoy,0,-9.71714,-10.78,-3.49,-8.163928852717389
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1)C(C)C,C05563157_decoy,CP3A4,Decoy,0,-9.46357,-9.66,-1.46,-8.35069332175249
Cc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1,C57498531_decoy,CP3A4,Decoy,0,-8.56665,-9.02,-2.12,-7.574513891663065
CC(=O)N[C@H](CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(C)cc1,C11969341_decoy,CP3A4,Decoy,0,-8.80143,-9.33,-4.5,-7.360998885903912
CC(C)[C@H](NC(=O)CN1C(=O)CSc2ccccc21)c1nc2ccccc2[nH]1,C57741142_decoy,CP3A4,Decoy,0,-8.17864,-9.6,-4.69,-8.045923422105561
CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC=C(c3ccc(O)cc3)CC2)cc1,C57841837_decoy,CP3A4,Decoy,0,-9.63976,-9.31,-1.51,-7.591316007253704
COc1cccc([C@H]2SCC(=O)Nc3[nH]nc(C)c32)c1OCc1cccc(C)c1,C21788342_decoy,CP3A4,Decoy,0,-8.87379,-9.29,-3.01,-7.832839906569133
CCCc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1,C58136136_decoy,CP3A4,Decoy,0,-8.90832,-9.76,-3.17,-9.622351017835234
CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)[C@]1(C)CC1(Cl)Cl,C58364818_decoy,CP3A4,Decoy,0,-7.76433,-7.45,-2.2,-6.882520184463116
COc1cc(C(=O)N2CCCc3cc(F)c(F)cc32)cc(Cl)c1OCC(N)=O,C31927672_decoy,CP3A4,Decoy,0,-8.38935,-8.36,-2.92,-7.073757791841327
CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Br)c2)cc1,C59515640_decoy,CP3A4,Decoy,0,-7.54669,-7.78,-2.32,-6.027716210430356
CCc1c(C)nc(SC[C@@H]2NC(c3ccc(Br)cc3)=NO2)[nH]c1=O,C64392447_decoy,CP3A4,Decoy,0,-9.56084,-8.81,-3.92,-8.382000596439722
COc1cc(Br)c(NC(=O)N[C@H](C)c2cc(C)oc2C)cc1OC,C65416299_decoy,CP3A4,Decoy,0,-7.77358,-6.91,-1.82,-6.82140770677643
COc1ccccc1CC(=O)NNC(=O)C1c2ccccc2Oc2ccccc21,C55351954_decoy,CP3A4,Decoy,0,-8.30942,-10.03,-3.03,-7.281328869919408
Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)c1,C66237789_decoy,CP3A4,Decoy,0,-8.09036,-9.74,-2.27,-7.499005815860868
CC[C@H](C)n1nccc1NC(=O)c1[nH]nc(-c2ccccc2)c1Br,C66661264_decoy,CP3A4,Decoy,0,-7.52262,-7.68,-3.32,-6.701362618838578
Cc1ccc(C[C@@H](C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1,C66666979_decoy,CP3A4,Decoy,0,-8.54301,-10.1,-1.77,-8.01937724944743
CN(C)C(=O)Sc1ccc(NC(=O)c2ccc(-c3cccs3)[nH]c2=O)cc1,C67024840_decoy,CP3A4,Decoy,0,-9.5692,-8.32,-3.55,-7.866679442469104
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(-n3cccc3)cc2O)c(C)c1,C67284222_decoy,CP3A4,Decoy,0,-6.69003,-9.27,-3.63,-7.308623143600045
N#C/C(=C\c1cccn1-c1cccc(C(=O)[O-])c1)c1ccc(C(F)(F)F)cc1,C04675550_decoy,CP3A4,Decoy,0,-6.75321,-8.96,-4.8,-7.137058915183672
O=C([O-])c1ccccc1-n1c(S)nnc1C12CC3CC(CC(C3)C1)C2,C04708180_decoy,CP3A4,Decoy,0,-8.07332,-10.4,-2.54,-7.169384185538394
O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccc(C(=O)[O-])cc1,C02834390_decoy,CP3A4,Decoy,0,-7.09282,15.84,-2.77,2.9034767747464203
Cc1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-],C05548991_decoy,CP3A4,Decoy,0,-6.79104,-6.95,-2.27,-5.453941329946419
CC(C)Oc1ccccc1/C=C1\CCCc2c1nc1ccccc1c2C(=O)[O-],C06047673_decoy,CP3A4,Decoy,0,-8.13519,-8.74,-2.82,-6.963640894312379
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(-c3ccccc3)cc2)c1,C00062683_decoy,CP3A4,Decoy,0,-6.79697,-8.44,-2.91,-5.8208368194440885
N#Cc1ccc(/C=C(\CCCC(=O)[O-])c2nc3ccccc3s2)cc1,C07336297_decoy,CP3A4,Decoy,0,-7.61808,-7.91,-3.98,-7.154288771740702
O=C(OC1CCCCC1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)[O-],C01506522_decoy,CP3A4,Decoy,0,-8.18097,-9.22,-3.18,-7.197449202031149
CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1,C04682164_decoy,CP3A4,Decoy,0,-7.55393,-7.87,-1.68,-6.711199013051846
Cc1cc(C)c2nc(-n3nc(C(=O)[O-])cc3C(C)C)cc(C)c2c1,C11567243_decoy,CP3A4,Decoy,0,-7.82559,-8.31,-3.79,-6.273448178139015
Cc1cc(Br)ccc1O[C@H](C)c1ccc(C(=O)[O-])o1,C11827557_decoy,CP3A4,Decoy,0,-7.47671,-6.44,-1.62,-5.777025591115264
Cc1cccc(C(C)(C)C)c1Oc1ccc(/C=C(\C#N)C(=O)[O-])cc1,C11960117_decoy,CP3A4,Decoy,0,-7.47542,-8.43,-3.11,-7.407776884298542
C[C@@H](Oc1c(Cl)cc(Br)cc1Cl)c1ccc(C(=O)[O-])o1,C11961447_decoy,CP3A4,Decoy,0,-6.52837,-6.77,-2.54,-4.914865481679814
Cc1ccc(C(C)C)c(Oc2ccc(/C=C(/C#N)C(=O)[O-])cc2)c1,C11994452_decoy,CP3A4,Decoy,0,-7.78686,-8.4,-1.7,-7.095710753965934
O=C([O-])C/C(=C\c1ccc(-c2ccccc2F)o1)c1nc2ccccc2s1,C13078097_decoy,CP3A4,Decoy,0,-8.86727,-9.29,-3.93,-7.6414424670260255
C/C(=N\N=c1\sc2ccccc2n1CC(=O)[O-])c1ccc(C)cc1,C05553146_decoy,CP3A4,Decoy,0,-7.16673,-8.79,-5.71,-6.737640917667165
Cc1ccc2c(CC(=O)N(C)c3ccccc3C(=O)[O-])coc2c1C,C13440551_decoy,CP3A4,Decoy,0,-6.36143,-8.02,-4.17,-6.385503268953019
CN(C(=O)c1ccc(I)cc1)c1ccccc1C(=O)[O-],C13440993_decoy,CP3A4,Decoy,0,-6.16617,-7.41,-2.03,-5.562949576913046
C[C@H]1CCc2c(C(=O)N3CCc4cc(C(=O)[O-])ccc43)csc2C1,C13448426_decoy,CP3A4,Decoy,0,-8.49932,-8.02,-2.1,-8.887197126913316
Cc1ccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)cc1,C16934062_decoy,CP3A4,Decoy,0,-7.6049,-9.54,-1.42,-6.696675350586822
CCCCCC(=O)n1c([O-])c2cc(Br)ccc2nc1=S,C06856481_decoy,CP3A4,Decoy,0,,-6.83,-3.05,
Cc1ccc2nc(/C(C#N)=C/c3cc4ccccc4nc3Cl)nc([O-])c2c1,C06025364_decoy,CP3A4,Decoy,0,-9.30287,-11.04,-4.25,-6.897576578010378
CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1,C26547800_decoy,CP3A4,Decoy,0,-10.4697,-7.83,-2.47,-7.527823824670316
CC(C)(C)c1ccc(-c2nnc([S-])n2/N=C/c2cccnc2)cc1,C00457599_decoy,CP3A4,Decoy,0,-9.26623,-7.29,-1.9,-6.936476861880016
N#C/C(=C\c1cc(Cl)ccc1Cl)c1nc([O-])c2ccccc2n1,C08969026_decoy,CP3A4,Decoy,0,-8.12386,-8.84,-4.33,-6.199620415004876
Cc1c(-c2ccc(C(C)(C)C)cc2)nc2scc(CC(=O)[O-])n12,C33418507_decoy,CP3A4,Decoy,0,-7.98148,-7.66,-4.54,-7.604535502777812
CCn1c([S-])nnc1-c1cc(C2CC2)nc2ccc(Br)cc12,C17076749_decoy,CP3A4,Decoy,0,-10.334,-8.0,-2.28,-7.8533616349295166
Cc1cc(Sc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)ccn1,C13744316_decoy,CP3A4,Decoy,0,-8.48288,-8.89,-2.47,-7.411027087531136
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](C(=O)[O-])[C@]4(C)CC[C@@H]32)C1,C36378968_decoy,CP3A4,Decoy,0,-8.64422,-9.24,-1.45,-6.886209396480776
O=C([O-])[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCOCC1,C37359280_decoy,CP3A4,Decoy,0,-7.0316,-7.08,-2.28,-6.215918085366159
[S-]c1nnc(-c2cccs2)n1/N=C/c1c(Cl)cccc1Cl,C13142187_decoy,CP3A4,Decoy,0,-9.20483,-8.09,-3.03,-6.802052897959284
CC[C@H]1CCC2=C3C(=O)N=C(c4ccc(C(=O)[O-])cc4)N=C3S[C@H]2C1,C39361339_decoy,CP3A4,Decoy,0,-7.82557,-7.55,-2.17,-5.752428764123633
O=C([O-])/C=C/c1c(-c2ccccc2Cl)nn(-c2ccccc2)c1Cl,C44201374_decoy,CP3A4,Decoy,0,-8.21661,-7.92,-5.11,-6.70713603213026
Cc1cc(Oc2cc(Br)ccc2C(=O)[O-])nc(C(C)C)n1,C44489688_decoy,CP3A4,Decoy,0,-6.88806,-7.69,-2.48,-5.929823483074275
Cc1sc2nc(/C(C#N)=C\c3ccccc3Br)nc([O-])c2c1C,C57547932_decoy,CP3A4,Decoy,0,-7.93825,-7.89,-3.76,-6.020973138539605
Cc1cccc([N-]C2=NC(=O)/C(=C\c3cccc(C#N)c3)S2)c1,C14177756_decoy,CP3A4,Decoy,0,-7.06079,-8.4,-1.27,-5.935523082841592
O=C([O-])c1cccc(/N=C/c2cccn2-c2ccc(Br)cc2)c1,C59302853_decoy,CP3A4,Decoy,0,-7.40202,-7.5,-2.69,-5.867585834269511
O=c1oc(-c2ccccc2)cc([O-])c1/C(=N/c1ccccc1)c1ccccc1,C59370132_decoy,CP3A4,Decoy,0,-7.19607,-10.43,-2.56,-6.809182856993807
Cc1cccc([N-]C2=NC(=O)/C(=C\c3cccc4c3OCCCO4)S2)c1,C59404860_decoy,CP3A4,Decoy,0,-8.52041,-8.65,-3.85,-6.551389378726255
O=C([O-])c1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1,C59678846_decoy,CP3A4,Decoy,0,-8.29942,-7.61,-1.72,-6.961556483454827
Cc1cc(C)c(C(=O)[O-])c(SCc2nc(Cl)ccc2Cl)n1,C61630282_decoy,CP3A4,Decoy,0,-8.28798,-7.82,-3.2,-5.988505848541927
C/C(=N\c1ccc(C)c(C)c1)C1=C([O-])[C@@H](c2ccccc2)OC1=O,C01278047_decoy,CP3A4,Decoy,0,-7.54132,-9.06,-2.93,-6.434207627021676
Cc1cc(C)cc(-n2nnc(C(=O)[O-])c2/C=C/c2ccccc2)c1,C62267886_decoy,CP3A4,Decoy,0,-7.7914,-8.95,-2.46,-7.566076908593346
O=C1/C(=C(\[O-])c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-],C04864217_decoy,CP3A4,Decoy,0,-4.79552,-9.56,-3.53,-5.4939912141285046
[O-]c1c(C2=NCCC2)c2nc(-c3ccc(Cl)cc3)cn2n1-c1ccccc1,C01772001_decoy,CP3A4,Decoy,0,-8.81493,-9.12,-2.29,-7.596774470964357
COc1ccccc1-c1nc([O-])c2c(n1)Oc1ccc(C)cc1C2,C06748468_decoy,CP3A4,Decoy,0,-7.16352,-8.42,-3.58,-6.762780267052433
CC1=C[C@H](c2ccc(S(=O)(=O)[N-]c3cccc(C)c3C)s2)N=N1,C63653018_decoy,CP3A4,Decoy,0,-7.65258,-9.3,-1.54,-6.04515072910012
O=C1N=C([N-]c2ccc(F)cc2)S/C1=C\c1ccc2c(c1)OCO2,C05551734_decoy,CP3A4,Decoy,0,-7.87755,-8.09,-3.23,-6.275429467756408
CCc1csc(-c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)s2)n1,C64769314_decoy,CP3A4,Decoy,0,-9.34868,-8.66,-3.08,-7.553321685224283
Cc1occc1C(=O)/C(C#N)=C(/[O-])c1oc2c(C)ccc(C)c2c1C,C66505910_decoy,CP3A4,Decoy,0,-7.48084,-8.74,-2.56,-7.257917667486199
Cc1[nH+]c2sc3c(c2c(N)c1C(=O)OCc1ccccc1)CCC1(C3)OCCO1,C00599038_decoy,CP3A4,Decoy,0,-11.0009,-8.96,-0.9,-8.100459851628617
Cc1c(CCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)c2ccccc2n1C,C04183544_decoy,CP3A4,Decoy,0,-9.20196,-10.23,-0.65,-7.40111063393466
C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CC[C@@H]2NC(=O)C[NH+]1CCOCC1,C04903716_decoy,CP3A4,Decoy,0,-10.3267,-10.26,-2.45,-7.905417157063833
Cc1ccc2[nH]cc(CC[NH2+][C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)c2c1,C05274561_decoy,CP3A4,Decoy,0,-9.23859,-10.43,-3.29,-7.570310532070943
COc1cc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(Cl)cc1Cl,C04580271_decoy,CP3A4,Decoy,0,-8.39322,-8.67,-2.26,-6.998173600688438
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@]31C(=O)N(C)c2ccc(Br)cc21,C06624081_decoy,CP3A4,Decoy,0,-8.94983,-7.87,-1.88,-5.57620783527031
O=C(NCc1cc2ccccc2s1)c1ccc(C[NH+]2CCCCCCC2)[nH]c1=O,C11814612_decoy,CP3A4,Decoy,0,-8.9922,15.93,-3.81,2.755417065286517
COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cc1,C12298421_decoy,CP3A4,Decoy,0,-10.8802,-9.3,-2.36,-7.678594685176576
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](NC(=O)C[NH+]3CCOCC3)CC[C@@H]12,C12661256_decoy,CP3A4,Decoy,0,-9.65806,-9.99,-1.13,-8.006139680556922
O=C(CC[NH+]1CCC[C@H](C(F)(F)F)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2,C12853425_decoy,CP3A4,Decoy,0,-8.98541,-9.55,-4.86,-6.8640469926653935
C[C@H]1CCc2c(sc3nc([C@@H](C)[NH+]4CCC(NC(=O)c5ccccc5)CC4)[nH]c(=O)c23)C1,C14708290_decoy,CP3A4,Decoy,0,-10.4389,-9.6,-2.37,-7.817679320020151
C[C@H]1CCCC[NH+]1Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1,C14882628_decoy,CP3A4,Decoy,0,-9.68505,-10.86,-3.67,-10.52146852798436
C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1,C20083493_decoy,CP3A4,Decoy,0,-11.0514,-9.49,-1.45,-8.855059452209147
CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCN(C2CC(C)(C)[NH2+]C(C)(C)C2)C1,C20713725_decoy,CP3A4,Decoy,0,-9.64862,9.95,-2.93,0.1177177253454117
COc1ccc(-c2ccc([C@H]3NC(=O)c4c(sc5c4CC[NH+](C)C5)N3)o2)cc1Cl,C22078650_decoy,CP3A4,Decoy,0,-10.0822,-8.82,-3.1,-7.016589658318161
C[C@H](C(=O)N[C@H](C)c1cc2ccccc2o1)[NH+]1CCN(c2ccccc2O)CC1,C25520855_decoy,CP3A4,Decoy,0,-9.31981,-11.61,-2.06,-7.973693470547333
Cc1cccc([NH+]2CCN(CCNC(=O)c3n[nH]c4c3CCc3ccccc3-4)CC2)c1C,C15772833_decoy,CP3A4,Decoy,0,-9.31977,-10.49,-2.25,-8.41809692490686
Cc1cc(OCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c2c(C)c(C)c(=O)oc2c1,C06660095_decoy,CP3A4,Decoy,0,-8.25121,-8.7,-4.65,-7.758291940604889
C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cn(Cc4ccccc4)c4ccccc24)N3)C1,C02348226_decoy,CP3A4,Decoy,0,-9.85593,-10.95,-3.19,-8.778145448216158
Cc1cc(NCC(=O)N/N=C/C2=c3ccccc3=[NH+]C2)ccc1I,C39167734_decoy,CP3A4,Decoy,0,-7.97384,-8.45,-3.99,-5.880647238470308
C[C@@H](NC(=O)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2)C(C)(C)C,C39684676_decoy,CP3A4,Decoy,0,-8.80106,-9.83,-3.33,-8.759287636303343
C[C@H](NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2)C(C)(C)C,C39684677_decoy,CP3A4,Decoy,0,-9.98903,-9.75,-1.6,-8.793671224335936
Cc1cc(I)ccc1NCC(=O)N/N=C/C1=c2ccccc2=[NH+]C1,C39775290_decoy,CP3A4,Decoy,0,-8.58271,-8.15,-3.26,-6.341795894114564
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1CNN(c2ccccc2)[C@@H]1C(F)(F)F,C39775364_decoy,CP3A4,Decoy,0,-8.29967,-9.51,-3.62,-8.07903948763669
CC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)[C@@H]1C(=O)[NH+]=c2ccccc2=C1O,C01514203_decoy,CP3A4,Decoy,0,-10.2667,-9.66,-1.41,-8.619945588232953
CCOC(=O)C1=C(N)OC2=c3ccccc3=[NH+]C(=O)[C@@H]2[C@@H]1c1ccc(SC)cc1,C39921264_decoy,CP3A4,Decoy,0,-8.67815,-10.19,-2.24,-8.206220603449012
Cn1nc(C2CCCC2)cc1[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)Nc1ccccc1,C43526020_decoy,CP3A4,Decoy,0,-9.51725,12.42,-0.9,1.0985154945676132
C[C@H](NC(=O)[C@@H]1CSC[C@@H](c2cc(-c3ccccc3)no2)[NH2+]1)c1ccccc1,C44164990_decoy,CP3A4,Decoy,0,-9.74513,-9.27,-1.97,-7.961872209251887
CC1(C)C[C@H]2C[C@](C)(CN2c2cncc(/C(N)=[NH+]/N=C/c3ccc(Br)cc3)n2)C1,C34631272_decoy,CP3A4,Decoy,0,-10.1663,-9.65,-2.72,-7.0559089636769805
COc1ccc2[nH]cc(C3=CC[NH+]([C@H](C)C(=O)Nc4ccccc4F)CC3)c2c1,C47257492_decoy,CP3A4,Decoy,0,-9.35328,-10.02,-1.11,-10.800006231153423
Cc1ccc(NC(=O)C[NH+]2CCc3[nH]c4c(C)c(Cl)ccc4c(=O)c3C2)cc1,C49003148_decoy,CP3A4,Decoy,0,-8.36977,-8.92,-1.15,-6.370152917100534
O=C(NCc1ccc(N2CCCC2)[nH+]c1)Nc1ccc(Br)cc1Cl,C43420395_decoy,CP3A4,Decoy,0,-9.40483,-7.77,-3.67,-6.0565181903438186
O=C(NC[C@H]1COc2ccccc2C1)Nc1ccccc1C[NH+]1CCSCC1,C61788019_decoy,CP3A4,Decoy,0,-10.5249,-9.52,-2.08,-11.10350587518918
Nc1nc(COC(=O)CC2=c3ccccc3=[NH+]C2)nc2sc3c(c12)CCCCC3,C63182481_decoy,CP3A4,Decoy,0,-9.06065,-9.97,-2.85,-8.376345896468063
Cc1cc(O)c2c(c1)OC(=O)[C@@H](CC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)[C@@H]2C,C63490951_decoy,CP3A4,Decoy,0,-8.30294,-10.79,-3.01,-7.59697540951287
Cc1cc(O)c2c(c1)OC(=O)[C@@H](CC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)[C@H]2C,C63490955_decoy,CP3A4,Decoy,0,-9.00799,-9.85,-2.08,-10.542499324028162
CC1=NN([C@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCC1=c2ccccc2=[NH+]C1,C63491307_decoy,CP3A4,Decoy,0,-8.90948,13.11,-4.01,1.6187817981476869
CNC(=O)Nc1cc(C)cc2c1=[NH+][C@@H](C(=O)N1CCCCCC1)C=2c1ccccc1,C63746349_decoy,CP3A4,Decoy,0,-8.94035,-9.92,-1.19,-9.249034837334554
C[C@@H]1CC(NC(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2Cl)=NO1,C64002953_decoy,CP3A4,Decoy,0,-8.24777,-9.22,-1.62,-8.476332474491699
O=C(C[C@H]1CS[C@H]2NC3=C(CCCC3)C(=O)N12)NCCC1=c2ccccc2=[NH+]C1,C64652831_decoy,CP3A4,Decoy,0,-9.3717,-9.13,-2.51,-8.391972025709448
Cc1ccc(C(=O)NC2=c3cc(C)ccc3=[NH+][C@@H]2C(=O)NCc2ccc(C)o2)cc1,C64677125_decoy,CP3A4,Decoy,0,-7.91329,-10.29,-2.66,-7.989872961998017
Cc1ccc(C(=O)NC2=c3cc(C)ccc3=[NH+][C@H]2C(=O)NCc2ccc(C)o2)cc1,C64677126_decoy,CP3A4,Decoy,0,-8.60298,-10.63,-3.52,-8.5992289226521
O=C(NC1=c2ccccc2=[NH+][C@H]1C(=O)NCc1ccco1)c1ccc(Cl)cc1,C64747053_decoy,CP3A4,Decoy,0,-7.80611,-8.55,-3.45,-7.68347205526661
Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccccc2C)cc1,C65074669_decoy,CP3A4,Decoy,0,-9.21162,-8.88,-2.01,-8.584450517899548
Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCC[NH+]=C2NC1CCCCC1,C65074739_decoy,CP3A4,Decoy,0,-9.46359,-9.78,-3.71,-7.818342745616997
CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3ccccc3O)C2)cc1,C65297900_decoy,CP3A4,Decoy,0,-9.40908,14.22,-1.97,1.728077406915956
COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1,C65298100_decoy,CP3A4,Decoy,0,-8.63213,-10.07,-4.02,-6.36435100365401
CCOc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1,C65298112_decoy,CP3A4,Decoy,0,-9.2059,-9.87,-4.23,-7.31344899347825
C[NH+]1CCC[C@@H](NC(=O)NC[C@@H]2CCN(c3ccc(Br)cc3)C2)C1,C52559220_decoy,CP3A4,Decoy,0,-8.95045,-7.67,-1.36,-5.827173517980909
O=C(NC[C@@H]1CCCO1)c1cc2ccc(O)cc2o/c1=[NH+]\c1cc(F)ccc1F,C67298624_decoy,CP3A4,Decoy,0,-9.35782,-9.46,-4.63,-7.466839141533994
CCCC[n+]1c(N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21,C02486156_decoy,CP3A4,Decoy,0,-9.23638,-8.97,-4.15,-7.603664328456895
Cc1ccccc1NC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCc2ccccc2)c1N,C08385365_decoy,CP3A4,Decoy,0,-8.95518,-10.77,-2.44,-8.557820884803112
CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)c2)CC1,C21897283_decoy,CP3A4,Decoy,0,-10.0245,-9.41,-2.55,-8.418783447882106
O=C(C[NH+]1CCN(Cc2nc3ccccc3s2)CC1)NN1C(=O)NC2(CCCCC2)C1=O,C22797510_decoy,CP3A4,Decoy,0,-9.10583,-10.04,-2.98,-9.09680756510982
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCC[NH+]1CC(=O)N1CC(=O)Nc2ccccc21,C24214894_decoy,CP3A4,Decoy,0,-9.45036,0.93,-1.85,-3.852438547634024
O=C(C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1)Nc1ccccc1,C27126660_decoy,CP3A4,Decoy,0,-7.33234,-10.77,-2.72,-7.437451854108954
COC(=O)[C@]1(C)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21,C04399675_decoy,CP3A4,Decoy,0,-9.64048,-9.57,-2.05,-8.097432220711783
COc1ccc(Br)c(C(=O)N2C[C@H](C(=O)NC[C@H]3CCCO3)C3(CC[NH2+]CC3)C2)c1,C39604847_decoy,CP3A4,Decoy,0,-9.78699,-8.76,-2.41,-7.857658169758346
COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)NC[C@H]3CCCO3)C3(CC[NH2+]CC3)C2)c1,C39604848_decoy,CP3A4,Decoy,0,-9.78591,-8.82,-3.88,-7.6677050725898175
Cc1cc(C(=O)N2C[C@H](C(=O)NC[C@H]3CCCO3)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1,C39604891_decoy,CP3A4,Decoy,0,-8.87771,-8.95,-2.12,-7.928133715580929
CCn1nc(C)c(Br)c1C(=O)N1C[C@@H](C(=O)NC[C@@H]2CCCO2)C2(CC[NH2+]CC2)C1,C39604899_decoy,CP3A4,Decoy,0,-9.86136,-9.65,-3.28,-8.162579188590717
O=C(NC[C@@H]1CCCO1)[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CC12CC[NH2+]CC2,C39604902_decoy,CP3A4,Decoy,0,-9.14341,-10.45,-1.88,-8.473383951791446
CC[C@@H](C)CNC(=O)[C@@H]1CN(C(=O)c2c(C)noc2-c2cc(C)on2)CC12CC[NH2+]CC2,C39606487_decoy,CP3A4,Decoy,0,-8.60765,-9.84,-1.82,-8.42772091847585
CC(C)[C@@H](C)NC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC12CC[NH2+]CC2,C39607896_decoy,CP3A4,Decoy,0,-8.49706,-9.07,-2.16,-8.3466365679533
Cc1nn(C)c2ncc(C(=O)N3C[C@H](C(=O)NC4CCCC4)C4(CC[NH2+]CC4)C3)c(Cl)c12,C39632673_decoy,CP3A4,Decoy,0,-9.3095,-9.82,-3.01,-8.091558190315878
Cc1ccc(C)c(CNC(=O)[C@@H]2CN(C(=O)c3c(C)noc3-c3cc(C)on3)CC23CC[NH2+]CC3)c1,C39636625_decoy,CP3A4,Decoy,0,-10.0702,-9.96,-4.03,-8.939010824785084
Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3c(C)noc3-c3cc(C)on3)CC23CC[NH2+]CC3)cc1,C39639377_decoy,CP3A4,Decoy,0,-9.87261,-11.16,-2.62,-9.418137448207244
Cc1nn(C)c2ncc(C(=O)N3C[C@@H](C(=O)NCc4ccco4)C4(CC[NH2+]CC4)C3)c(Cl)c12,C39655137_decoy,CP3A4,Decoy,0,-9.81608,-9.59,-2.0,-9.98553946189204
COc1ccc(C(=O)N2C[C@H](C(=O)NC[C@H]3COC(C)(C)O3)C3(CC[NH2+]CC3)C2)cc1OC,C39659047_decoy,CP3A4,Decoy,0,-9.89584,-9.39,-3.1,-8.135891611926764
CCSc1ncccc1C(=O)N1C[C@@H](C(=O)NC[C@@H]2COC(C)(C)O2)C2(CC[NH2+]CC2)C1,C39659445_decoy,CP3A4,Decoy,0,-9.75962,-9.16,-3.3,-8.280280573591593
Cc1ccccc1CC(=O)N1C[C@H](C(=O)NC[C@H]2COC(C)(C)O2)C2(CC[NH2+]CC2)C1,C39659683_decoy,CP3A4,Decoy,0,-9.9132,-9.65,-3.94,-8.668347077184249
COc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3CCSC3=O)C3(CC[NH2+]CC3)C2)c(OC)c1,C39661099_decoy,CP3A4,Decoy,0,-9.84826,-8.18,-4.02,-7.416481750259447
COc1c(C(=O)N2C[C@H](C(=O)N[C@H]3CCSC3=O)C3(CC[NH2+]CC3)C2)csc1Cl,C39661306_decoy,CP3A4,Decoy,0,-9.88143,-7.61,-2.09,-7.903242541139914
Cc1cc(C(=O)N2C[C@@H](C(=O)N[C@@H]3CCSC3=O)C3(CC[NH2+]CC3)C2)c(C(F)(F)F)o1,C39661333_decoy,CP3A4,Decoy,0,-9.12792,-8.65,-2.2,-7.776168873535506
O=C1SCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)CC12CC[NH2+]CC2,C39661411_decoy,CP3A4,Decoy,0,-8.65191,-9.79,-3.71,-7.38064177909012
Cc1ccc(CNC(=O)[C@@H]2CN(C(=O)c3ccc(N4CCOCC4)nc3)CC23CC[NH2+]CC3)cc1C,C39673172_decoy,CP3A4,Decoy,0,-10.9714,-10.4,-3.59,-9.119741166853672
CCC[C@H](C)NC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC12CC[NH2+]CC2,C39673501_decoy,CP3A4,Decoy,0,-8.38654,-8.39,-3.35,-7.756115523799949
COc1cc(OC)cc(C(=O)N2C[C@@H](C(=O)N[C@H](C)C3=C(C)N=N[C@H]3C)C3(CC[NH2+]CC3)C2)c1,C39674171_decoy,CP3A4,Decoy,0,-9.92852,-9.02,-2.04,-8.601766623035944
CC(=O)Oc1cccc(C(=O)N2C[C@H](C(=O)N[C@H](C)C3=C(C)N=N[C@@H]3C)C3(CC[NH2+]CC3)C2)c1C,C39674388_decoy,CP3A4,Decoy,0,-9.14287,-9.71,-2.42,-8.565321373620243
C[C@@H](NC(=O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2)c1ccncc1,C39681076_decoy,CP3A4,Decoy,0,-9.32221,-9.1,-0.82,-7.654175494455268
CCn1nc(C)c(Br)c1C(=O)N1C[C@H](C(=O)NCCF)C2(CC[NH2+]CC2)C1,C39681857_decoy,CP3A4,Decoy,0,-8.3382,-7.29,-2.19,-6.898106955089702
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NCCOc2ccccc2F)C2(CC[NH2+]CC2)C1,C39685213_decoy,CP3A4,Decoy,0,-8.66931,-9.36,-1.81,-8.73164313340701
CSCCC(=O)N1C[C@H](C(=O)NC2CCN(C(=O)C(C)C)CC2)C2(CC[NH2+]CC2)C1,C39686051_decoy,CP3A4,Decoy,0,-11.158,-8.48,-3.39,-11.411973575346776
Cn1cccc1C(=O)N1C[C@@H](C(=O)NCc2ccc(-n3cccc3)cc2)C2(CC[NH2+]CC2)C1,C39690197_decoy,CP3A4,Decoy,0,-10.0555,-10.13,-2.38,-9.439573453085256
O=C(NCc1ccc(-n2cccc2)cc1)[C@@H]1CN(C(=O)c2ccncc2)CC12CC[NH2+]CC2,C39690241_decoy,CP3A4,Decoy,0,-9.68501,-5.83,-2.13,-4.932056161433399
Cc1noc(C)c1C(=O)N1C[C@@H](C(=O)NCc2ccc(-n3cccc3)cc2)C2(CC[NH2+]CC2)C1,C39690385_decoy,CP3A4,Decoy,0,-9.27844,-9.62,-2.61,-8.573993993708998
O=C(NCCn1cccn1)[C@@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2,C39694471_decoy,CP3A4,Decoy,0,-9.2432,-8.9,-3.15,-7.724430556137087
O=C(NCCn1cccn1)[C@@H]1CN(C(=O)c2csc3ccccc23)CC12CC[NH2+]CC2,C39694621_decoy,CP3A4,Decoy,0,-10.3404,-9.64,-3.0,-8.526779865977694
O=C(NCCn1cccn1)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2,C39694637_decoy,CP3A4,Decoy,0,-9.34832,-10.3,-2.42,-8.648821811136097
COc1ccc(C(=O)N2C[C@@H](C(=O)NC[C@@H]3CN(C)CCO3)C3(CC[NH2+]CC3)C2)c(OC)c1,C39696668_decoy,CP3A4,Decoy,0,-9.4875,-7.81,-4.38,-7.6849460330731505
Cc1cc(C(=O)N2C[C@@H](C(=O)NC[C@H]3CN(C)CCO3)C3(CC[NH2+]CC3)C2)ccc1F,C39696747_decoy,CP3A4,Decoy,0,-9.62597,-10.25,-4.21,-8.36185805698148
Cc1cc(C(=O)N2C[C@H](C(=O)NC[C@@H]3CN(C)CCO3)C3(CC[NH2+]CC3)C2)c(C(F)(F)F)o1,C39696836_decoy,CP3A4,Decoy,0,-9.01232,-8.91,-3.31,-7.897639947279251
CN1CCO[C@@H](CNC(=O)[C@@H]2CN(C(=O)c3c(F)ccc(Cl)c3F)CC23CC[NH2+]CC3)C1,C39696923_decoy,CP3A4,Decoy,0,-10.7476,-8.96,-1.72,-8.265063483721857
COCCC[n+]1c(N)c(C(=O)Nc2cccc(Cl)c2Cl)cc2c(=O)n3cccc(C)c3nc21,C39993489_decoy,CP3A4,Decoy,0,-10.1368,-9.13,-4.04,-7.99290474878765
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1cc[nH+]c(N3CCOCC3)c1)C2=O,C25289701_decoy,CP3A4,Decoy,0,-9.5764,-10.34,-1.12,-8.449391500353611
CC(C)CS(=O)(=O)C1=NN2C(=[NH2+])/C(=C\c3ccc(O)c(Br)c3)C(=O)N=C2S1,C20208709_decoy,CP3A4,Decoy,0,-11.5147,-8.32,-1.51,-8.435388393028456
O=C(NCc1ccccc1)c1ccc2c(c1)=[NH+]C(=O)[C@@H](S(=O)(=O)c1ccccc1)C=2O,C20529999_decoy,CP3A4,Decoy,0,-8.68298,-10.79,-3.76,-8.053019837237025
O=C(CN1C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C1=O)NC[C@@H]1COc2ccccc2O1,C63842169_decoy,CP3A4,Decoy,0,-7.97274,-9.72,-3.49,-6.862982555886548
CN1NCc2c(N3CCN(Cn4nc(/C=C/c5ccc(F)cc5)[nH]c4=S)CC3)nc[nH+]c21,C38738943_decoy,CP3A4,Decoy,0,-10.8084,-9.27,-3.88,-7.715860276713894
CN1NCc2c1ncn(CC(=O)NC[C@H](C1=c3ccccc3=[NH+]C1)c1cccs1)c2=O,C64735040_decoy,CP3A4,Decoy,0,-9.16158,-10.01,-2.99,-7.953474974698575
CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]CC(C)(C)CO)CC2,C14540705_decoy,CP3A4,Decoy,0,-9.37208,-7.62,-3.0,-7.3611337891017135
Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@@H]([NH2+]CC1(O)CCCCC1)C2,C14748462_decoy,CP3A4,Decoy,0,-8.71993,-9.22,-4.04,-7.2253251078976835
O=C(C[C@@H]1C(=O)NCC[NH+]1CCc1ccccc1)NCC1(O)CCCCC1,C14952104_decoy,CP3A4,Decoy,0,-9.30518,-8.69,-2.89,-9.075605054750431
CC(C)CC[NH+]1CCC(CNS(=O)(=O)c2csc(C(N)=O)c2)CC1,C15731447_decoy,CP3A4,Decoy,0,-9.16501,-7.64,-1.76,-7.4042054193198386
C[C@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)NCc1ccc(S(N)(=O)=O)cc1,C23667885_decoy,CP3A4,Decoy,0,-9.2624,-7.79,-3.58,-7.924630547900337
COc1ccc(C)cc1C[NH+](C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2,C29158880_decoy,CP3A4,Decoy,0,-9.23476,-7.69,-1.76,-7.626378552220784
CSCC[C@H](NC(=O)c1ccco1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1,C29788091_decoy,CP3A4,Decoy,0,-8.75586,-6.91,-4.09,-6.727766087195663
CCC(NC[C@H](c1ccc(CC)cc1)[NH+](C)C)=C1C(=O)NC(=S)NC1=O,C29008258_decoy,CP3A4,Decoy,0,-9.29513,-7.4,-2.65,-7.804543092286543
CSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(O)cc1,C31039205_decoy,CP3A4,Decoy,0,-8.65732,-7.88,-1.56,-8.000728899053719
Cc1ccc(OC[C@H](O)Cn2c(NCCO)[nH+]c3ccccc32)c(C)c1,C33014953_decoy,CP3A4,Decoy,0,-7.37323,-8.09,-4.11,-6.761189575451818
CC(=O)c1ccc(NC(=O)NC[C@@H](C[NH+](C)C)[C@@H](O)c2ccccc2)cc1,C36396674_decoy,CP3A4,Decoy,0,-7.17426,-7.54,-1.61,-6.26128546159546
Cc1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C(C)C)C3)cc1,C36629440_decoy,CP3A4,Decoy,0,-8.85055,-8.01,-2.64,-7.035420247793957
CC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C2(CC[NH2+]CC2)C1,C39597674_decoy,CP3A4,Decoy,0,-8.52824,-8.79,-2.74,-8.508615119822064
CC(C)[C@@H]([NH2+]Cc1ccc(N2CCNC(=O)C2)cc1)C(=O)NC(C)(C)C,C42183590_decoy,CP3A4,Decoy,0,-8.60852,-8.14,-3.59,-6.692114632311941
COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)[NH2+][C@@H]1CCC[C@@H](C)[C@H]1C,C42382517_decoy,CP3A4,Decoy,0,-7.79546,-8.54,-2.96,-7.867316678160582
O=C(NCCOc1ccccc1)[C@H]1C[NH2+]C[C@@H]1C(=O)N[C@H]1CCc2ccccc21,C43223360_decoy,CP3A4,Decoy,0,-7.70036,-10.17,-2.06,-6.7955630104621445
CCC(CC)[C@@H](CNC(=O)NNC(=O)c1ccc(F)cc1)[NH+]1CCCC1,C45533592_decoy,CP3A4,Decoy,0,-8.34567,-7.93,-2.29,-6.882953092593581
CC(=O)Nc1ccc(NC(=O)NCc2ccc(C[NH+]3CCCC[C@H]3C)cc2)cc1,C45980069_decoy,CP3A4,Decoy,0,-8.85531,-8.44,-2.87,-6.742769086507377
CCNC(=O)c1ccc(NC(=O)NCCCC[NH+]2CCCC[C@@H]2C)cc1,C46750827_decoy,CP3A4,Decoy,0,-8.25609,-8.39,-4.18,-7.523796727747602
CC(C)CNC(=O)c1ccc(NC(=O)NCCC[NH+]2CCC[C@@H](C)C2)cc1,C47730857_decoy,CP3A4,Decoy,0,-8.27809,-8.21,-3.6,-7.202185927183033
CC(C)NC(=O)c1ccc(NC(=O)NC[C@@H](c2ccsc2)[NH+](C)C)cc1,C48106772_decoy,CP3A4,Decoy,0,-8.61039,-7.0,-3.46,-6.630486415544291
CC(=O)Nc1ccc(C)c(NC(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1,C48269283_decoy,CP3A4,Decoy,0,-8.48866,-8.22,-3.32,-7.328115999708372
CC[C@@H]1CCCC[NH+]1CC(=O)NCc1ccc(NC(=O)NC(C)C)cc1,C51124844_decoy,CP3A4,Decoy,0,-8.03446,-8.63,-4.7,-9.302919235480944
NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCC[C@@H]2c2ccsc2)cc1,C52803254_decoy,CP3A4,Decoy,0,-10.0453,-8.27,-2.2,-7.997948887634405
CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1,C53020394_decoy,CP3A4,Decoy,0,-8.40678,-8.4,-3.29,-6.733483063116979
CC(C)NC(=O)c1ccc(Cl)c(NC(=O)NCC[NH+]2CCCC[C@@H]2C)c1,C56682976_decoy,CP3A4,Decoy,0,-8.97215,-8.25,-4.11,-7.406439468363282
CCCNC(=O)NC(C)(C)C(=O)NCC(C)(C)[NH+]1CCc2ccccc2C1,C58092544_decoy,CP3A4,Decoy,0,-7.90459,-8.76,-2.18,-7.212118794950765
CCCNC(=O)NC(C)(C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1,C58094457_decoy,CP3A4,Decoy,0,-8.11256,-8.19,-1.51,-6.942893783351602
CCCNC(=O)NC(C)(C)C(=O)NCC1([NH+]2CCSCC2)CCCC1,C58132006_decoy,CP3A4,Decoy,0,-9.64491,-6.54,-1.61,-7.721330941138901
Cc1cc(C)cc(OCC[NH+](C)CC(=O)Nc2sccc2C(N)=O)c1,C15103062_decoy,CP3A4,Decoy,0,-7.9185,-8.53,-3.35,-7.299413804230381
CCC(=O)Nc1cccc(NC(=O)NCCCC[NH+]2CCC[C@@H](C)C2)c1,C58544809_decoy,CP3A4,Decoy,0,-8.56367,-8.08,-4.13,-8.503129110716873
CNC(=O)C1CCC(NC(=O)NC[C@@H](C(C)C)[NH+]2CCC(C)CC2)CC1,C63406483_decoy,CP3A4,Decoy,0,-8.26034,-7.59,-4.07,-6.547108785744293
CNC(=O)C1CCC(NC(=O)NC[C@H](C(C)C)[NH+]2CCCCCC2)CC1,C63406900_decoy,CP3A4,Decoy,0,-8.23326,-8.27,-4.28,-7.60885841762755
C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCN/C(N)=N/S(=O)(=O)c1ccc(F)cc1,C63676502_decoy,CP3A4,Decoy,0,-7.31495,-8.97,-4.04,-6.928388149267115
O=C(CNC(=O)NCC1CCCC1)NC1CC[NH+](CC2CCCC2)CC1,C50628753_decoy,CP3A4,Decoy,0,-8.20322,-8.15,-3.42,-6.881644157564769
C=CCNC(=O)c1ccc(NC(=O)NC[C@H](C)[NH+]2CCC(C)CC2)cc1,C65414377_decoy,CP3A4,Decoy,0,-8.36589,-8.31,-3.85,-9.969603893363576
CC[C@@H](C)NC(=O)c1ccc(NC(=O)NC[C@H](C)[NH+]2CCC(C)CC2)cc1,C65416254_decoy,CP3A4,Decoy,0,-9.06374,-9.25,-4.94,-7.355606510560563
Cc1ccc(-c2nc(NCC[NH+]3CCCC3)ncc2-c2ccc(N)nc2)cc1,C65489902_decoy,CP3A4,Decoy,0,-8.69628,-8.92,-3.76,-7.419664837928944
CC[C@@H](C)[NH+](C)CCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,C66175089_decoy,CP3A4,Decoy,0,-6.85316,-7.74,-2.5,-6.746038699777516
N/C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)=[NH+]\Cc1ccco1,C66244829_decoy,CP3A4,Decoy,0,-6.83534,-7.73,-3.99,-6.447106945395559
CCC[NH+]1Cc2cccc(NC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)c2C1,C66515221_decoy,CP3A4,Decoy,0,-7.86064,-8.95,-3.47,-6.865039851153428
CCCC[NH+]1CCCC[C@H]1CNC(=O)N[C@@H](C)c1ccc2c(c1)CC(=O)N2,C66597731_decoy,CP3A4,Decoy,0,-8.61943,-8.74,-2.96,-7.618181964579434
Cc1ccc(NC(=O)NC[C@@H](C(C)C)[NH+]2CCCC2)cc1C(=O)NC(C)C,C66686633_decoy,CP3A4,Decoy,0,-8.46011,-7.95,-3.67,-9.582846738676617
Cc1[nH+]ccn1C[C@@H](C)CNC(=O)NC[C@@]1(O)CCCc2ccccc21,C66977930_decoy,CP3A4,Decoy,0,-8.65692,-8.9,-3.41,-7.204680598293771
CC(=O)Nc1cc(NC(=O)NCCCC[NH+]2C[C@H](C)C[C@H](C)C2)c(F)cc1F,C66981486_decoy,CP3A4,Decoy,0,-8.96489,-8.8,-3.71,-7.85554585241979
NS(=O)(=O)c1cc(C(=O)NC[C@H]2CCC[NH+]2CC2CCCCC2)cs1,C67332428_decoy,CP3A4,Decoy,0,-10.3862,-7.99,-2.56,-8.272294754850245
C[C@@H](c1ccccc1)[NH+]1CC[C@H](NC(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)C1,C67466498_decoy,CP3A4,Decoy,0,-9.45656,-8.6,-2.28,-9.34706374004783
Cc1cc(C(=O)NC[C@H]2CCC[NH+]2CC2CCCCC2)ccc1S(N)(=O)=O,C67484141_decoy,CP3A4,Decoy,0,-9.24611,-9.03,-1.51,-8.829613828607012
CC(=O)Nc1ccc(NC(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(Cl)c1,C67576236_decoy,CP3A4,Decoy,0,-8.80406,-7.77,-2.31,-7.3720089932419155
CCCC(=O)Nc1cccc(NC(=O)NC[C@H](C)[NH+]2CCC[C@H](C)C2)c1C,C67584998_decoy,CP3A4,Decoy,0,-8.72315,-8.59,-1.86,-7.520904109905316
COCCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,C04222305_decoy,CP3A4,Decoy,0,-11.5185,-9.46,-2.57,-9.772322357371657
CC(=O)NCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,C04222382_decoy,CP3A4,Decoy,0,-11.2298,-9.47,-2.47,-9.226716506896082
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1,C01898897_decoy,CP3A4,Decoy,0,-11.4533,-9.45,-2.68,-12.817832597211522
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1,C02230652_decoy,CP3A4,Decoy,0,-10.9646,-7.98,-2.73,-9.012402589021626
Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,C08712614_decoy,CP3A4,Decoy,0,-10.8752,-9.26,-2.56,-9.388765674714977
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1OC,C08819495_decoy,CP3A4,Decoy,0,-10.5937,-9.12,-4.29,-8.276069709052825
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1,C08819583_decoy,CP3A4,Decoy,0,-10.2872,-8.71,-3.37,-8.994693326267338
Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NNC(=O)c2ccco2)c2ccc(N(C)C)cc2)cc1,C09080395_decoy,CP3A4,Decoy,0,-9.16804,-10.22,-4.9,-9.879292592565328
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,C09501343_decoy,CP3A4,Decoy,0,-8.20174,-9.31,-3.39,-7.801665376561259
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,C09501367_decoy,CP3A4,Decoy,0,-8.6499,-8.38,-1.82,-8.472593456816448
NS(=O)(=O)c1ccc(CCNC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1,C10697431_decoy,CP3A4,Decoy,0,-8.45807,-10.67,-2.14,-9.503164884438634
CC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2)CC1=O,C11098065_decoy,CP3A4,Decoy,0,-8.37858,2.07,-4.15,-2.093667046481693
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1,C12467334_decoy,CP3A4,Decoy,0,-9.47774,-8.7,-3.24,-9.038368909770044
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(C)cc2Br)cc1,C12498368_decoy,CP3A4,Decoy,0,-9.46786,-8.79,-2.71,-9.810993992824912
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2C)cc1,C12499795_decoy,CP3A4,Decoy,0,-9.95441,-8.89,-3.34,-8.200419268524378
Cc1ccc(NC(=S)NNC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc1,C12589556_decoy,CP3A4,Decoy,0,-9.37533,-8.6,-2.48,-8.707522244938414
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1,C12715087_decoy,CP3A4,Decoy,0,-9.75218,-9.12,-4.73,-8.671133081638612
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1,C12715092_decoy,CP3A4,Decoy,0,-9.16949,-8.61,-4.48,-8.01724068540804
Cc1occc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1,C12534035_decoy,CP3A4,Decoy,0,-10.1392,-10.41,-2.62,-11.638230577515465
CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,C14653387_decoy,CP3A4,Decoy,0,-10.5847,-7.96,-4.53,-8.196832113955342
COc1cc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O,C15040106_decoy,CP3A4,Decoy,0,-9.79859,-9.58,-2.53,-8.699688367639885
COc1ccc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1S(=O)(=O)NC(C)C,C15619410_decoy,CP3A4,Decoy,0,-9.41554,-9.17,-2.35,-8.28522819097134
CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)CCn2c(-c3ccc(OCC)cc3)n[nH]c2=S)cc1,C18071553_decoy,CP3A4,Decoy,0,-9.30061,-8.42,-2.41,-8.986048114132046
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccco2)cc1,C19810666_decoy,CP3A4,Decoy,0,-11.3825,-9.46,-4.39,-10.230844236751052
C=CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cn(C)nc4C)n3)cc2s1,C20424189_decoy,CP3A4,Decoy,0,-11.8724,-8.64,-3.76,-7.959661382092128
CCCn1c(N)c(N(CCOC)C(=O)c2cc(Br)c(OC)c(OCC)c2)c(=O)[nH]c1=O,C21198139_decoy,CP3A4,Decoy,0,-8.53759,-7.66,-3.34,-7.456607337083583
Cc1ccc(NC(=O)NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)c(C)c1,C21369555_decoy,CP3A4,Decoy,0,-9.82952,-9.92,-3.55,-8.004680845098616
CCCCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,C21683411_decoy,CP3A4,Decoy,0,-9.0856,-8.63,-1.7,-7.823259230174209
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CCNC(=O)NCc2ccccc2)c1,C22196935_decoy,CP3A4,Decoy,0,-9.44534,-10.18,-4.27,-10.520122929568853
CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)CCCC2,C03395927_decoy,CP3A4,Decoy,0,-10.6263,-9.8,-2.13,-8.998564344251827
Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)c(CC(N)=O)s2)cc1S(=O)(=O)N1CCOCC1,C24902037_decoy,CP3A4,Decoy,0,-9.78486,-9.06,-3.46,-10.00241769899548
Cc1c(CN(C)C[C@@H](O)c2ncc[nH]2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12,C28822546_decoy,CP3A4,Decoy,0,-10.2186,-9.07,-3.78,-7.974830415612099
COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)N[C@H]3CCCCNC3=O)cs2)C(C)C)cc1,C33594244_decoy,CP3A4,Decoy,0,-10.4437,-9.59,-2.96,-9.299047180532256
CCCN(C(=O)[C@@H]1CCC(=O)N1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(O)c(OC)c1,C36575958_decoy,CP3A4,Decoy,0,-9.54696,-9.67,-4.6,-9.5559930929544
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccco2)N(C(=O)c2cccc(O)c2O)C(C)(C)C)cc1,C36587014_decoy,CP3A4,Decoy,0,-8.5337,-10.29,-3.93,-9.461709700734431
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(O)cc2)N(C(=O)[C@@H]2CCC(=O)N2)C(C)(C)C)cc1,C36591340_decoy,CP3A4,Decoy,0,-9.04549,-10.94,-5.14,-9.26442995417128
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,C15934956_decoy,CP3A4,Decoy,0,-10.1712,-8.27,-5.4,-7.596041547834118
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,C15934955_decoy,CP3A4,Decoy,0,-11.1785,-8.94,-2.97,-10.40924659973984
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cc(O)cc(O)c1,C12411384_decoy,CP3A4,Decoy,0,-9.36305,-8.91,-4.1,-9.618388771394098
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,C23079933_decoy,CP3A4,Decoy,0,-11.0812,-7.72,-4.81,-8.239901454911598
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)C[N-]S(=O)(=O)c1cccc[nH+]1,C13862607_decoy,CP3A4,Decoy,0,-8.26969,-11.0,-3.72,-9.071086878162616
COc1ccc(/C=C2\CNCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(OC)c(OC)c2OC)c(OC)c1OC,C39326844_decoy,CP3A4,Decoy,0,-9.85929,-8.66,-2.45,-8.88085477485984
O=S(=O)([O-])Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1N1CC[NH2+][C@H](Cc2ccccc2)C1,C39482691_decoy,CP3A4,Decoy,0,-10.5388,-8.95,-3.59,-8.74755666320536
CC(C)[C@@H](Oc1ccccc1)C(=O)N1C[C@H](C(=O)NCC2CCC(C(=O)[O-])CC2)C2(CC[NH2+]CC2)C1,C39662851_decoy,CP3A4,Decoy,0,-10.1966,-9.63,-1.93,-11.164685111432616
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2O)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1,C39767953_decoy,CP3A4,Decoy,0,-11.1367,-8.69,-2.54,-9.519371692488509
O=C(N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1,C43766956_decoy,CP3A4,Decoy,0,-7.57043,-0.31,-1.99,-3.5150641696437
O=C(NNC(=O)c1csc(-c2ccsc2)n1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,C45500097_decoy,CP3A4,Decoy,0,-10.1275,-9.46,-2.0,-9.27597014185416
C[C@H]1CC=C(C2=NN=C(C(=O)NNC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)C2)S1,C63405370_decoy,CP3A4,Decoy,0,-11.3428,-11.12,-3.93,-9.29382911008779
COc1cc([C@@H](C2=C(C)NN(CCC#N)[C@@H]2O)[C@H]2C(=O)N(CCC#N)N=C2C)cc(Br)c1O,C39322023_decoy,CP3A4,Decoy,0,-10.0762,-8.35,-2.29,-9.863669570585278
CCOc1ccccc1N[C@H]1NN[C@@H](SCC(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])S1,C64684217_decoy,CP3A4,Decoy,0,-9.67596,-7.66,-3.08,-7.952340628888201
CN(C)c1c(C=C(C#N)S(C)(=O)=O)cc(C=C(C#N)S(C)(=O)=O)c(N(C)C)c1C#N,C06058941_decoy,CP3A4,Decoy,0,-8.52133,-8.15,-3.09,-9.446565979217883
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,C01176515_decoy,CP3A4,Decoy,0,-8.14322,3.71,-2.86,-1.758443430666634
CC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@H]1CCS(=O)(=O)C1,C04163248_decoy,CP3A4,Decoy,0,-8.94945,-8.98,-3.72,-8.940771386529288
CC[C@@H](C)N(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C)[C@@H]1CCS(=O)(=O)C1,C07606681_decoy,CP3A4,Decoy,0,-7.79755,-8.08,-4.46,-7.033722220918693
O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,C08164496_decoy,CP3A4,Decoy,0,-7.30692,-9.74,-2.55,-6.5123571578394985
COc1cc(C)c(C)cc1S(=O)(=O)N1CCC(c2nnc(S(C)(=O)=O)o2)CC1,C08972090_decoy,CP3A4,Decoy,0,-8.15417,-8.31,-3.86,-7.51605169195397
CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2C1=O,C09452713_decoy,CP3A4,Decoy,0,-8.73237,-7.62,-4.5,-8.179190611800138
CC[C@H](C)N(C(=O)CSc1nnc(N2CCOCC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1,C11771238_decoy,CP3A4,Decoy,0,-8.33028,-8.43,-2.4,-7.560677313315196
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1,C11859340_decoy,CP3A4,Decoy,0,-8.33612,-8.34,-2.02,-7.788446929308038
COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)C[C@@H]3COCCO3)c2C2CC2)n1,C12023324_decoy,CP3A4,Decoy,0,-9.39744,-8.49,-1.42,-7.312448544205205
COc1ccc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cc1OC,C12047566_decoy,CP3A4,Decoy,0,-8.98575,-8.48,-2.74,-7.47721555336297
COc1ccc(CCN(C)C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cc1OC,C12080015_decoy,CP3A4,Decoy,0,-9.17122,-8.39,-2.53,-7.13637078730984
COC(=O)c1c(S(=O)(=O)N2CCCCCC2)sc2c1CCN(C(=O)c1ccnn1C)C2,C12333010_decoy,CP3A4,Decoy,0,-8.77729,-8.07,-1.39,-9.84831622007766
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N(C)c1ccc(F)cc1)c(=O)n2C,C12410709_decoy,CP3A4,Decoy,0,-8.195,-8.55,-3.08,-7.25898378894395
COc1cc(C)ccc1S(=O)(=O)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1,C13848665_decoy,CP3A4,Decoy,0,-9.05889,-8.63,-1.54,-7.276342578391461
Cc1nn(Cc2cc(=O)n3ccsc3n2)c(C)c1S(=O)(=O)N(C)Cc1ccco1,C14184923_decoy,CP3A4,Decoy,0,-8.50652,-8.36,-2.37,-7.407515759939106
CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)Cc1c(C)noc1C)C2,C14541304_decoy,CP3A4,Decoy,0,-10.4712,-8.79,-1.72,-8.963610220995927
Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3C=CS(=O)(=O)C3)c2C)no1,C16685409_decoy,CP3A4,Decoy,0,-8.91922,-10.04,-3.4,-8.585859832294814
COc1cc([C@@H]2[C@H]3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC,C17056820_decoy,CP3A4,Decoy,0,-9.65666,-9.7,-3.92,-10.624768887611328
CCN(CC)S(=O)(=O)c1cccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCC3)c2C)c1,C17288026_decoy,CP3A4,Decoy,0,-9.11385,-8.31,-4.88,-7.844792064679559
CCn1c(=O)oc2cc(S(=O)(=O)N(C)Cc3nc(C)ncc3-c3ccccn3)ccc21,C19524262_decoy,CP3A4,Decoy,0,-7.7997,-9.65,-1.57,-7.847176990346543
CN(C)S(=O)(=O)N1CCN(c2ncc(-c3ccncc3)c([C@@H]3CCCO3)n2)CC1,C19583723_decoy,CP3A4,Decoy,0,-8.41529,-7.32,-3.64,-6.902229929067609
CCCN1C(C(C)=O)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O,C21149309_decoy,CP3A4,Decoy,0,-7.03001,-8.66,-3.33,-7.087104340099758
CCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,C21150153_decoy,CP3A4,Decoy,0,-10.2805,-8.97,-4.76,-8.50032985780133
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,C22307726_decoy,CP3A4,Decoy,0,-8.35998,-8.97,-3.93,-6.874707329993514
O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1,C23134405_decoy,CP3A4,Decoy,0,-8.52145,-11.37,-3.88,-7.24496780076747
Cc1ccc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1[N+](=O)[O-],C24068290_decoy,CP3A4,Decoy,0,-7.12585,-8.2,-2.01,-7.394025408597824
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@H]1CCS(=O)(=O)C1,C24509080_decoy,CP3A4,Decoy,0,-8.5306,-8.64,-2.66,-7.713882789799341
CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3Cc2ccco2)CC1,C24616324_decoy,CP3A4,Decoy,0,-9.24804,-8.49,-3.09,-7.526454837218983
CSc1nc2nc(C)c(CCC(=O)N3CCCN(S(C)(=O)=O)CC3)c(C)n2n1,C25575098_decoy,CP3A4,Decoy,0,-8.98296,-8.13,-2.47,-7.008936109206875
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1nnc(-c2ccccc2)o1,C31311968_decoy,CP3A4,Decoy,0,-8.55453,-9.27,-4.44,-7.755202235046191
Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(CN4CCCC4=O)o3)c2c1C,C32534004_decoy,CP3A4,Decoy,0,-10.7618,-8.48,-1.21,-9.552189648414693
CCOC(=O)Cn1c(=O)c2c3c(sc2n(CC(=O)OCC)c1=O)COC(C)(C)C3,C34788895_decoy,CP3A4,Decoy,0,-8.48274,-6.76,-4.44,-7.336715490999619
O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)N(Cc1ccco1)C[C@@H]1CCCO1,C00741619_decoy,CP3A4,Decoy,0,-7.0418,-9.15,-2.3,-6.9213262733765255
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@@H](OC(C)=O)[C@]23COC(=O)[C@@H]3C1,C36020299_decoy,CP3A4,Decoy,0,-9.65353,-9.15,-2.14,-7.814445093684421
COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,C09268870_decoy,CP3A4,Decoy,0,-8.5456,-9.95,-3.07,-7.580899636216162
O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,C17052362_decoy,CP3A4,Decoy,0,-7.49631,4.27,-4.87,-1.1827774352472211
O=C(/C=C/c1c(Cl)nc2sccn12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,C39608391_decoy,CP3A4,Decoy,0,-9.5004,-9.02,-2.55,-10.94928410124322
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3ncc(Cl)n3C)c12,C45916693_decoy,CP3A4,Decoy,0,-10.1009,-8.62,-2.26,-9.323444498458835
O=S(=O)(c1ccc(SCc2ccc(S(=O)(=O)N3CCCC3)o2)nc1)N1CCOCC1,C46849698_decoy,CP3A4,Decoy,0,-10.9662,-8.01,-2.32,-10.630740340820235
Cc1nn2c(=O)cc(CSc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)nc2s1,C46865717_decoy,CP3A4,Decoy,0,-9.05635,-8.07,-2.78,-7.279842066283464
CCOC(=O)c1cc(Cl)c(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(Cl)c1,C15326827_decoy,CP3A4,Decoy,0,-7.61521,-8.03,-3.11,-6.953248753466156
CN(c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1)S(=O)(=O)c1cccs1,C14214366_decoy,CP3A4,Decoy,0,-9.28073,-8.5,-1.95,-6.95074247657873
CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cc(Br)c([N+](=O)[O-])n1,C59741017_decoy,CP3A4,Decoy,0,-7.37806,-8.07,-2.62,-6.659499626736975
CCOC(=O)c1c(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)oc2ccccc12,C60244216_decoy,CP3A4,Decoy,0,-8.48353,-8.62,-4.45,-7.876734452252522
Cn1c(=O)n(CC(=O)N(CCC#N)c2ccccc2)c(=O)c2cnc(-c3ccccc3)nc21,C65057429_decoy,CP3A4,Decoy,0,-8.57186,-10.24,-2.73,-8.496218109779996
CCC(=O)N1CCN(C(=O)CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1,C65061626_decoy,CP3A4,Decoy,0,-7.94917,-8.42,-3.14,-6.652619825781184
Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccco1,C65116645_decoy,CP3A4,Decoy,0,-9.09007,-8.19,-2.92,-7.10549458016449
CCn1cc(S(=O)(=O)N2C[C@H]3CN(S(=O)(=O)c4cccc(C)c4)C[C@@H](C2)O3)cn1,C65225204_decoy,CP3A4,Decoy,0,-8.73345,-8.58,-3.05,-6.987211074402838
COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1C,C67601801_decoy,CP3A4,Decoy,0,-9.36276,-9.46,-2.06,-7.374935862338664
CCOC(=O)c1c(N2CCCC2=O)sc(C)c1CC,C03354273_decoy,CP3A4,Decoy,0,-6.88315,-6.65,-0.96,-5.760209327193214
CCOCCN1C(=O)CS/C1=N\c1ccccc1,C06957933_decoy,CP3A4,Decoy,0,-5.98184,-6.16,-1.75,-4.87782326003601
CCOc1ccc(S(=O)(=O)N(C)C)cc1C(C)C,C11613799_decoy,CP3A4,Decoy,0,-5.87207,-6.88,-4.7,-5.1797583301102295
COc1ccc(C)cc1S(=O)(=O)C(C)(C)CC(C)=O,C11896364_decoy,CP3A4,Decoy,0,-6.4483,-7.38,-3.02,-5.490796900867244
CC(C)CC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1,C12176373_decoy,CP3A4,Decoy,0,-6.58594,-6.22,-2.9,-5.877870274270788
CCOC(=O)[C@H](C#N)/C=N/Cc1ccc(Cl)cc1,C18988218_decoy,CP3A4,Decoy,0,-6.95234,-6.79,-2.11,-5.970045085001905
CCS(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,C20166439_decoy,CP3A4,Decoy,0,-7.47462,-7.81,-2.24,-6.210272065688292
COC(=O)[C@H](C)Sc1nnc(C2CCCC2)s1,C26549198_decoy,CP3A4,Decoy,0,-7.10991,-7.04,-2.3,-4.963010441625595
CC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)C2CC2)c1,C32906812_decoy,CP3A4,Decoy,0,-6.64532,-7.17,-4.3,-5.389598323322592
CCCCCN1C[C@H](C(=O)N2CCCC[C@H]2C)CC1=O,C34919005_decoy,CP3A4,Decoy,0,-6.71421,-6.28,-2.58,-6.805743098462037
COC(=O)CN(C)C(=O)CC12CC3CC(CC(C3)C1)C2,C35162905_decoy,CP3A4,Decoy,0,-6.68466,-7.05,-1.86,-6.217685771728149
COc1cc(C=O)ccc1OCc1ccc(Cl)nc1,C01402320_decoy,CP3A4,Decoy,0,-6.40614,-6.69,-3.17,-5.2026470670427525
CCC[C@H](C)N(C)S(=O)(=O)c1ccnc(Cl)c1,C38008729_decoy,CP3A4,Decoy,0,-6.45313,-6.5,-4.53,-5.190026710415262
CCOc1cn(CC(C)C)cc1S(=O)(=O)C(C)C,C39540669_decoy,CP3A4,Decoy,0,-6.64124,-6.21,-4.2,-5.4104093781935765
CCCc1ccc(S(=O)(=O)N(C)CCC#N)cc1,C40214799_decoy,CP3A4,Decoy,0,-6.14395,-7.25,-1.41,-5.716243056439327
C=CCN(CC=C)C(=O)C1CCN(C(=O)CC)CC1,C40456100_decoy,CP3A4,Decoy,0,-6.43,-5.87,-4.3,-5.761502800477392
N#CCC[C@@H](C#N)CN1CCN(c2ccc(F)cc2)CC1,C40461065_decoy,CP3A4,Decoy,0,-6.88516,-6.7,-2.22,-5.9252423677785
Cc1cc(C)cc(OCCN(C)[C@@H]2CCS(=O)(=O)C2)c1,C41498163_decoy,CP3A4,Decoy,0,-7.22401,-6.65,-1.93,-5.84112987509275
CCCN(CC1CC1)S(=O)(=O)c1ccc(C#N)cc1,C42260155_decoy,CP3A4,Decoy,0,-7.05513,-6.12,-3.58,-5.704022270214223
C[C@H](C#N)CN(C)C(=O)c1ccc(OC(F)F)cc1,C42460287_decoy,CP3A4,Decoy,0,-5.50106,-5.81,-4.21,-4.804426941309404
COC(=O)[C@@H](C)CN(C)C(=O)/C=C/c1ccc(C)s1,C42701230_decoy,CP3A4,Decoy,0,-6.60689,-5.66,-2.53,-5.410894272591244
C=CCN(CC=C)C(=O)c1cc(Cl)c2c(c1)OCCO2,C47339732_decoy,CP3A4,Decoy,0,-7.00824,-6.77,-3.81,-6.325837849995211
COC[C@H](C)N(C)S(=O)(=O)C1=Cc2ccccc2CC1,C48671821_decoy,CP3A4,Decoy,0,-6.98095,-7.17,-3.85,-5.631779715431872
COc1ccccc1OC(=O)c1ccc([S@@+](C)[O-])cc1,C48675348_decoy,CP3A4,Decoy,0,-6.54522,-6.6,-2.88,-5.385665881370539
Cc1ccc(-c2nc(CN(C)C[C@@H](C)C#N)cs2)o1,C49001451_decoy,CP3A4,Decoy,0,-7.45469,-6.38,-2.92,-5.186235913181009
COC(=O)[C@H](C)n1c(C)cc(C(=O)[C@@H](C)Cl)c1C,C49361362_decoy,CP3A4,Decoy,0,-6.81162,-5.89,-1.51,-4.853464967098877
CCc1ccc(S(=O)(=O)N(C)Cc2cscn2)cc1,C49442986_decoy,CP3A4,Decoy,0,-7.99461,-7.53,-5.18,-6.3309317775970335
CC(=O)c1sc([C@@H](CC(C)C)N2CCOCC2)nc1C,C49901414_decoy,CP3A4,Decoy,0,-7.11237,-7.03,-1.92,-6.214494133330697
CCCc1ccc(C(=O)CN2CCCS2(=O)=O)cc1,C50130722_decoy,CP3A4,Decoy,0,-6.12195,-8.31,-3.85,-5.158385337031366
COCc1cccc(-n2cc(CCBr)nn2)c1,C52224769_decoy,CP3A4,Decoy,0,-6.86324,-5.95,-3.52,-5.264894149590359
CCc1nc(N(CC)C[C@H]2CCCO2)sc1C=O,C54967558_decoy,CP3A4,Decoy,0,-6.75093,-5.44,-2.14,-5.58977133213372
CC(C)(C)OC(=O)CCN1CCO[C@H]2CCCC[C@@H]21,C55059081_decoy,CP3A4,Decoy,0,-6.83499,-5.84,-2.15,-6.567937057879415
CCc1cccc(OC[C@H](CC#N)N2CCOCC2)c1,C57570783_decoy,CP3A4,Decoy,0,-6.96706,-7.59,-2.19,-6.2333682014579725
COc1cc(/C=C/C(=O)N(C)C)ccc1OC(C)C,C58059713_decoy,CP3A4,Decoy,0,-6.28163,-6.2,-3.81,-5.170384042413714
C[C@@H](C#N)CN(C)S(=O)(=O)Cc1ccc(F)cc1,C58473592_decoy,CP3A4,Decoy,0,-6.27535,-6.45,-4.08,-5.050894511937274
Cc1cc(C)cc(CS(=O)(=O)CC(=O)N(C)C(C)C)c1,C58594839_decoy,CP3A4,Decoy,0,-6.52864,-7.43,-4.64,-5.656460813324316
N#Cc1ccc(C(=O)/C=C/c2cnn(CCCl)c2)cc1,C57737102_decoy,CP3A4,Decoy,0,-7.35891,-7.63,-4.62,-7.226161375459852
CC(C)c1nnc(CN(c2ccc(F)cc2)C(C)C)o1,C60378859_decoy,CP3A4,Decoy,0,-6.79377,-6.49,-2.7,-5.23837504124432
C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccccn1,C62904244_decoy,CP3A4,Decoy,0,-6.28463,-7.28,-4.75,-5.923480706171783
COc1ccccc1[C@H](C)N(C)C(=O)COC(C)C,C63726912_decoy,CP3A4,Decoy,0,-5.70556,-6.71,-1.89,-5.080973569789985
CCC/C=C/C(=O)N1CCN(Cc2cscn2)CC1,C64312204_decoy,CP3A4,Decoy,0,-7.83542,-5.7,-2.19,-5.4499273893788285
CC(C)(C)c1noc(C[S@@+]([O-])Cc2ccccc2)n1,C64825064_decoy,CP3A4,Decoy,0,-6.58206,-6.28,-3.1,-5.047851021981059
Cc1cccc(-n2ccn(CN(CC#N)C3CC3)c2=S)c1,C65188124_decoy,CP3A4,Decoy,0,-7.24889,-5.98,-2.91,-5.992816889189028
C=CCN(CC=C)C(=O)CN1C[C@@H](C)OC(C)(C)C1,C65427254_decoy,CP3A4,Decoy,0,-6.68718,-5.49,-1.32,-5.199843280921129
CCOC(=O)CC(=O)c1cc(OC)c(F)c(F)c1F,C65748958_decoy,CP3A4,Decoy,0,-5.86519,-6.58,-2.25,-5.479170576357388
CC(C)N(C(=O)COc1ccccc1C=O)C1CC1,C66286862_decoy,CP3A4,Decoy,0,-5.91782,-6.68,-2.73,-5.8765214097596425
CCN(C(=O)CCn1cccn1)[C@H]1CCCC[C@@H]1C,C66674860_decoy,CP3A4,Decoy,0,-6.24393,-7.75,-2.16,-5.705501377381013
CCCO[C@H]1CCCN(C(=O)/C=C/c2csc(C)n2)C1,C67111032_decoy,CP3A4,Decoy,0,-7.69327,-6.8,-1.41,-6.365587701514708
C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@@H](OCCC)C1,C67360211_decoy,CP3A4,Decoy,0,-6.87267,-5.99,-1.5,-5.6825693624690015
CCO[C@@H](C)C(=O)N(C1=NCCS1)c1ccccc1,C67495378_decoy,CP3A4,Decoy,0,-6.42946,-7.46,-4.11,-5.37489298241862
Cc1ccc(Cn2cc(CO)c3ccccc32)cc1,C00479395_decoy,CP3A4,Decoy,0,-7.27425,-7.14,-5.08,-6.199667596165569
CC1=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@H](C)C1=O,C00391474_decoy,CP3A4,Decoy,0,-7.36126,-7.88,-3.06,-5.604229810816595
O=C1NCCCC[C@@H]1CCCC#Cc1ccccc1,C01623164_decoy,CP3A4,Decoy,0,-7.82869,-8.25,-1.82,-6.1022824605775785
CCC(C)(C)NC(=O)c1cc2c(s1)CCCC2,C06599245_decoy,CP3A4,Decoy,0,-6.95742,-6.01,-2.91,-5.197869867296356
CCC1=C(C)/C(=C/c2[nH]c(C)c(C)c2C)N=C1C,C08654117_decoy,CP3A4,Decoy,0,-6.36798,-6.83,-2.37,-5.440471960932816
CC1=C(c2ccccc2)C(=O)[C@H](c2ccccc2)[C@@]1(C)O,C19899022_decoy,CP3A4,Decoy,0,-7.07366,-8.61,-2.19,-5.441094582045229
Cc1ccsc1CNc1cccc2ncccc12,C19906795_decoy,CP3A4,Decoy,0,-7.26367,-6.37,-2.2,-4.756615881617113
C[C@H](Nc1cccc2c1CCCC2)c1cccnc1,C19906202_decoy,CP3A4,Decoy,0,-6.81315,-7.33,-1.72,-6.24714619758737
Cc1ccccc1Oc1ccc(F)cc1[C@H](C)O,C35632275_decoy,CP3A4,Decoy,0,-6.13699,-8.31,-3.03,-5.568156722682249
CNc1ccccc1-c1nc2cc(F)ccc2s1,C37205138_decoy,CP3A4,Decoy,0,-7.08446,-7.2,-1.06,-5.097784371432854
COc1ccc([C@@]2(O)C[C@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1,C37529054_decoy,CP3A4,Decoy,0,-7.36022,-8.07,-2.68,-5.607029266164765
O[C@H]1CCCC[C@H]1Oc1ccccc1Br,C37694812_decoy,CP3A4,Decoy,0,-6.41253,-6.33,-1.55,-4.347984516962739
O[C@@H]1CCC[C@H]1Oc1cc(Cl)cc(Cl)c1,C37696825_decoy,CP3A4,Decoy,0,-7.35103,-7.1,-2.53,-4.76115546531007
CC(C)CN[C@]1(C#N)CCC(C)(C)c2ccccc21,C37939254_decoy,CP3A4,Decoy,0,-6.71651,-6.44,-1.75,-6.009821645636835
C[C@H]1CC(C)(C)C[C@@](C#N)(Nc2ccccc2)C1,C37935219_decoy,CP3A4,Decoy,0,-6.60014,-7.6,-0.13,-5.331471190654276
C[C@@H]1CC(C)(C)C[C@](C#N)(Nc2ccccc2)C1,C37935220_decoy,CP3A4,Decoy,0,-6.63642,-7.32,-1.23,-5.187242690166052
Cc1ccoc1[C@H](O)c1ccc2c(c1)CCCC2,C40242594_decoy,CP3A4,Decoy,0,-6.65631,-6.78,-2.22,-4.31875874633167
Cc1ccc([C@@H](O)c2c(C)c(C)c(C)c(C)c2C)o1,C40245472_decoy,CP3A4,Decoy,0,-6.69059,-6.87,-2.45,-5.837807183940356
Cc1ccc(C)c([C@H](O)c2ccc3c(c2)CCO3)c1,C40245597_decoy,CP3A4,Decoy,0,-7.28981,-9.38,-2.8,-5.848885435422136
Cc1cc([C@@H](O)c2c(C)c(C)cc(C)c2C)c(C)o1,C40248872_decoy,CP3A4,Decoy,0,-6.44957,-7.35,-2.77,-5.365907532981511
O=C1CCc2cc([C@@H](Cl)c3cccs3)ccc2N1,C40270885_decoy,CP3A4,Decoy,0,-8.05195,-6.72,-2.61,-5.047211759939531
CC(C)[C@H](C#N)Nc1ccc(Br)cc1,C41049461_decoy,CP3A4,Decoy,0,-6.21876,-5.81,-3.23,-4.706585633565458
Cc1ccsc1[C@H](C#N)Nc1ccc(F)cc1,C41673290_decoy,CP3A4,Decoy,0,-6.79526,-6.93,-4.02,-5.136370856118916
Cc1ccc([C@@H](C#N)NC2CCCCCC2)s1,C41675640_decoy,CP3A4,Decoy,0,-6.80951,-6.45,-4.06,-5.057166795479069
CCC(C)(C)n1c(C)cc2c1CC(C)(C)C[C@@H]2O,C41712649_decoy,CP3A4,Decoy,0,-6.54587,-6.51,-2.41,-4.973980697617622
O[C@@H]1CCCc2c1ccn2CCC1CCCCC1,C41717510_decoy,CP3A4,Decoy,0,-7.51778,-6.82,-1.27,-6.4943920677357365
CC[C@@H](C(C)C)n1c(=S)[nH]c2c(F)cccc21,C42591816_decoy,CP3A4,Decoy,0,-6.03521,-6.21,-2.37,-4.891676055315195
C[C@@H](O)c1ccccc1N(C)[C@@H]1CCCC[C@@H]1C,C42608622_decoy,CP3A4,Decoy,0,-6.47762,-6.92,-1.54,-6.03552332337773
Cc1ccccc1N(C)[C@H]1CNc2ccccc2C1,C49987146_decoy,CP3A4,Decoy,0,-6.5804,-7.98,-1.69,-5.304563725765731
Cc1ccc(N(C)c2ccc([C@@H](C)O)cc2)c(C)c1,C49987592_decoy,CP3A4,Decoy,0,-7.28057,-6.68,-4.29,-6.002140895625855
Cc1ccc(N(C)Cc2ccc3c(c2)CCN3)cc1,C50009850_decoy,CP3A4,Decoy,0,-6.68683,-8.17,-3.12,-5.690001213046689
Fc1ccc2[nH]c(=S)n(C[C@@H]3CC=CCC3)c2c1F,C53169317_decoy,CP3A4,Decoy,0,-7.21582,-7.48,-3.53,-5.388960966611381
O[C@@H]1c2ccccc2CC[C@@H]1Oc1cc(F)cc(F)c1,C54933637_decoy,CP3A4,Decoy,0,-7.35281,-7.71,-3.54,-5.031573227119495
O/N=C1\CC/C=C\CC[C@H]1Sc1ccccc1,C17995843_decoy,CP3A4,Decoy,0,-8.07985,-7.05,-1.91,-5.480519530759991
Cc1ccc(/N=C/c2ccc[nH]2)c(Br)c1,C03241401_decoy,CP3A4,Decoy,0,-6.07728,-6.54,-2.8,-4.32797899176893
CCc1ccc2c(c1)C(=O)NC[C@H]2C1CCCC1,C57534278_decoy,CP3A4,Decoy,0,-6.67367,-8.72,-3.47,-5.819949519860756
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccsc1,C15623669_decoy,CP3A4,Decoy,0,-7.11353,-6.29,-3.86,-5.9072422349602585
CC(C)=CC(=O)NCC12CC3CC(CC(C3)C1)C2,C42237039_decoy,CP3A4,Decoy,0,-7.61729,-7.05,-0.91,-5.546924088593337
c1ccc2c(NC[C@H]3CCCCO3)cccc2c1,C35150731_decoy,CP3A4,Decoy,0,-6.40656,-7.05,-2.04,-6.120119509696013
Cc1ccc(C#N)c(N[C@@H](C)c2cccs2)c1,C51579000_decoy,CP3A4,Decoy,0,-7.4362,-6.51,-4.66,-5.582915055108385
Cc1ccc(C#N)c(N[C@H](C)c2cccs2)c1,C51579001_decoy,CP3A4,Decoy,0,-7.71763,-6.06,-2.14,-5.251149710257729
Fc1cccc(Nc2cc(F)c(F)cc2F)n1,C61094956_decoy,CP3A4,Decoy,0,-5.65282,-6.79,-2.44,-4.001425371940455
c1cc2c(s1)CCC[C@H]2Nc1ccc2c(c1)CCO2,C61327527_decoy,CP3A4,Decoy,0,-8.05378,-7.61,-4.54,-5.66477918566176
COc1c(C)ccc(N[C@@H]2CCCSC2)c1C,C61587733_decoy,CP3A4,Decoy,0,-6.60307,-6.3,-1.29,-5.248349432688923
CC[C@H](C)c1ccc2[nH]c(C)c(C(C)C)c(=O)c2c1,C61688206_decoy,CP3A4,Decoy,0,-6.59399,-6.74,-2.51,-5.238829246282025
CCCNc1nc2c(s1)CCc1sccc1-2,C61714451_decoy,CP3A4,Decoy,0,-8.21456,-5.81,-2.55,-5.307689381651256
O[C@H](c1ccc2c(c1)-c1ccccc1C2)[C@@H]1CCCOC1,C62239407_decoy,CP3A4,Decoy,0,-7.71137,-8.01,-3.61,-5.43590979398189
Cc1ccc(C)c([C@H](Br)c2ccn[nH]2)c1,C62779338_decoy,CP3A4,Decoy,0,-6.61507,-7.38,-2.83,-5.23705005702473
C[C@@H]1C[C@@H](C)CN(C(=S)NC2CCCCC2)C1,C08690604_decoy,CP3A4,Decoy,0,-7.99805,-6.74,-1.31,-5.528799057804117
CC1=C(O)[C@H](C)[C@H](C)C(C(=O)c2ccccc2)=C1,C66348177_decoy,CP3A4,Decoy,0,-6.4642,-8.78,-1.72,-5.430902062770895
N#Cc1sc2nc(-c3ccccc3)ccc2c1N,C00049907_decoy,CP3A4,Decoy,0,-6.77646,-6.54,-3.74,-4.666755119055301
CC(C)(C)[C@H]1CCc2c(sc3ncnc(N)c23)C1,C00129157_decoy,CP3A4,Decoy,0,-7.51497,-7.0,-1.7,-5.166773490544381
CC(C)(C)[C@@H]1CCc2c(sc3ncnc(N)c23)C1,C00129163_decoy,CP3A4,Decoy,0,-8.70665,-7.78,-0.78,-6.187800915190126
CC(C)OC(=O)c1c(N)sc2c1CCCCC2,C05101166_decoy,CP3A4,Decoy,0,-6.86186,-6.28,-2.94,-5.103612864490997
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(N)c1C,C19424498_decoy,CP3A4,Decoy,0,-6.79023,-8.12,-1.65,-6.891944761414093
Cc1ccc(-c2nc3c(N)cc(C)cn3c2C)c(C)c1,C19775889_decoy,CP3A4,Decoy,0,-7.04507,-7.85,-2.11,-5.135196322208272
Cc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCC[C@@H]32)c(C)c1,C00042448_decoy,CP3A4,Decoy,0,-7.83464,-8.58,-4.56,-6.082965860282871
Cc1ccc(N[C@@H]2CCCCNC2=O)c(Cl)c1,C20366628_decoy,CP3A4,Decoy,0,-7.1431,-6.9,-1.4,-6.277751422738473
CC(C)[C@H](C)NC(=O)[C@H]1C[C@@H](C)Nc2ccccc21,C20523625_decoy,CP3A4,Decoy,0,-6.85209,-7.39,-2.59,-6.426292843290827
N#Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1)N2,C20679398_decoy,CP3A4,Decoy,0,-8.42491,-9.54,-2.71,-5.968016252046279
N#Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1O)N2,C20706747_decoy,CP3A4,Decoy,0,-7.71185,-8.47,-0.57,-4.960361380923767
CC(C)=CC(=O)N[C@@H]1CCc2[nH]c3cc(C)ccc3c2C1,C22322437_decoy,CP3A4,Decoy,0,-6.86239,-7.7,-1.36,-6.036596054357649
O/N=C1/CCCC[C@H]1[C@@H](O)c1c(Cl)cccc1Cl,C17110171_decoy,CP3A4,Decoy,0,-7.71671,-7.7,-3.4,-5.74908973093348
O=C1NC2=C(CCc3ccccc32)[C@@H](c2cccs2)N1,C08994351_decoy,CP3A4,Decoy,0,-7.94716,-8.35,-2.01,-6.7350566484885865
Nc1onc(-c2cccs2)c1-c1ccc(Cl)cc1,C34975985_decoy,CP3A4,Decoy,0,-6.77294,-6.45,-3.05,-5.223533949790882
Cc1nc2cc(OC3CCCCC3)c(N)cc2s1,C35060416_decoy,CP3A4,Decoy,0,-7.31008,-6.13,-0.74,-4.496441473542894
C[C@@H]1CCCC[C@@H]1Oc1ccc(N)c2cnccc12,C35333120_decoy,CP3A4,Decoy,0,-7.35796,-6.82,-2.72,-5.901371002101941
Cc1nc2cc(O[C@H]3CCC[C@@H](C)C3)c(N)cc2s1,C35342988_decoy,CP3A4,Decoy,0,-7.69562,-7.12,-1.35,-5.286860433698352
CC(C)c1ccc([C@H]2CC(=O)c3ccc(N)cc3O2)cc1,C36142550_decoy,CP3A4,Decoy,0,-7.87865,-8.41,-3.1,-5.988336670108858
Nc1c(-c2ccc(Br)cc2)nc2ccccn12,C36221971_decoy,CP3A4,Decoy,0,-5.90957,-7.35,-4.83,-4.108438129777661
Cc1ccnc(Oc2cccc(Br)c2)c1N,C36251805_decoy,CP3A4,Decoy,0,-6.95008,-5.97,-2.99,-4.28894496829566
Nc1c(Oc2ccc(F)c(F)c2)ccc2scnc12,C36749770_decoy,CP3A4,Decoy,0,-6.17814,-7.85,-2.07,-4.579199885889345
Nc1ccc2nc(N3CCC[C@H]4CCCC[C@@H]43)ccc2c1,C36826436_decoy,CP3A4,Decoy,0,-7.41938,-8.84,-2.38,-5.191934374979625
Cc1c(C#N)c(N)n(-c2cccc(Cl)c2Cl)c1C,C36938924_decoy,CP3A4,Decoy,0,-6.92329,-7.25,-2.22,-5.211576973302513
Nc1c(N2CCC[C@H]3CCCC[C@@H]32)ccc2ncccc12,C37378282_decoy,CP3A4,Decoy,0,-7.30969,-8.34,-1.45,-5.584714493156693
Cn1c(-c2sccc2N)nc2cccc(Cl)c21,C37443457_decoy,CP3A4,Decoy,0,-7.73754,-6.24,-3.29,-4.506504151166659
CCn1c(-c2sccc2N)nc2cccc(Cl)c21,C37443859_decoy,CP3A4,Decoy,0,-7.81208,-6.09,-4.67,-4.984891883166637
COc1cc(Cl)c(C)cc1N[C@@H]1CCC[C@H]1O,C37689680_decoy,CP3A4,Decoy,0,-6.84654,-5.98,-2.76,-5.146045128274349
Nc1cc(Cl)ccc1Sc1ncnc2ccccc12,C37715875_decoy,CP3A4,Decoy,0,-7.72209,-8.05,-3.65,-5.924596651983198
CC1CCC(Nc2cc3ccccc3c(=O)[nH]2)CC1,C37757166_decoy,CP3A4,Decoy,0,-7.50418,-7.36,-2.64,-6.116226533616888
Nc1ccc2oc(-c3ccccc3Br)nc2c1,C00123019_decoy,CP3A4,Decoy,0,-6.71396,-7.54,-2.75,-4.684067636984045
Nc1ccccc1Sc1cc(Cl)nnc1Cl,C00337138_decoy,CP3A4,Decoy,0,-7.17061,-6.76,-3.16,-4.491751226941736
Cc1ccc(C)c([C@H](O)c2ccc3c(c2)CCC(=O)N3)c1,C40248586_decoy,CP3A4,Decoy,0,-6.98451,-7.67,-0.87,-5.1067824792943455
CC(C)(C)c1nc2cc(Br)cc(N)c2o1,C41569272_decoy,CP3A4,Decoy,0,-7.02074,-5.63,-0.73,-3.681876359777637
CC(C)(C)C1CCC(n2ncc(Cl)c2N)CC1,C43665216_decoy,CP3A4,Decoy,0,-6.89457,-6.35,-1.55,-4.624800572520149
C[C@@H]1C[C@@H]1c1nn(C)c(N)c1-c1ccccc1Cl,C44269332_decoy,CP3A4,Decoy,0,-6.74027,-6.55,-4.72,-4.78538129355895
Cc1cccc2c1C(=O)N[C@@H](/C=C/c1ccccc1)N2,C48619561_decoy,CP3A4,Decoy,0,-7.55548,-8.63,-2.41,-6.284168790274551
Cc1ccccc1N(C)c1ccc2scnc2c1N,C49979778_decoy,CP3A4,Decoy,0,-7.32825,-6.69,-4.01,-5.458135014602125
Cc1cc(C)c(-c2nc(N)c3c(n2)CCC3)c(C)c1,C50866154_decoy,CP3A4,Decoy,0,-6.8278,-8.19,-1.61,-5.297335500289568
C[C@@H]1C[C@H]1NC(=O)c1ccc(Br)cc1O,C52293518_decoy,CP3A4,Decoy,0,-6.12447,-6.18,-2.49,-4.749105610258482
CC[C@@H](C1CCCCC1)n1c(C)c(C)c(C#N)c1N,C52341954_decoy,CP3A4,Decoy,0,-6.94043,-7.5,-0.98,-6.206972141889758
Nc1onc(-c2cc(F)ccc2F)c1-c1cccs1,C52902042_decoy,CP3A4,Decoy,0,-6.88631,-7.53,-4.01,-5.348724596092701
Cc1ccc(C)c(Cc2nc3cc(N)ccc3o2)c1,C53143265_decoy,CP3A4,Decoy,0,-6.72284,-7.48,-1.87,-5.423678058195321
Cc1ccc(-c2c(-c3cccs3)nn(C)c2N)cc1,C55332829_decoy,CP3A4,Decoy,0,-7.71632,-6.56,-2.81,-5.763871240246111
Cc1ccc([C@H](O)c2ccc3c(c2)C(C)(C)C(=O)N3)cc1,C58089519_decoy,CP3A4,Decoy,0,-6.27792,-7.88,-3.41,-4.595245904738372
Cc1ccc2c(c1C)NC(=O)[C@@H]2Nc1ccc(Cl)cc1,C42075133_decoy,CP3A4,Decoy,0,-7.49487,-8.0,-2.35,-5.756827359518287
N#Cc1sc(-c2ccco2)c(-c2ccccc2)c1N,C44273984_decoy,CP3A4,Decoy,0,-6.55063,-6.61,-3.6,-4.750629759351455
Cc1c(F)cccc1NC(=O)c1cccc2c1CCCN2,C61412477_decoy,CP3A4,Decoy,0,-7.35228,-8.56,-3.25,-6.164806364633111
Cc1c(N)cccc1Oc1ccc(C#N)c(Cl)c1,C61846763_decoy,CP3A4,Decoy,0,-7.56189,-6.97,-3.79,-5.238827837520697
Nc1cccc(-c2nc3cc(Cl)c(Cl)cc3o2)c1,C62557289_decoy,CP3A4,Decoy,0,-6.8445,-7.4,-5.61,-4.140642548324274
Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)c1ccco1,C00696170_decoy,CP3A4,Decoy,0,-9.49197,-9.02,-4.52,-8.192157484324573
CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC[NH+]=C2Cc2c(C)cc(C(C)(C)C)cc2C)cc1,C03287269_decoy,CP3A4,Decoy,0,-10.4353,-8.29,-3.61,-9.035813323791045
CCCCCCN1C(=O)/C(=C/c2c(N3CC[NH+](C)CC3)nc3ccccn3c2=O)SC1=S,C02338173_decoy,CP3A4,Decoy,0,-10.2867,-8.76,-3.66,-7.761656245659661
CC[NH+](CC)CCSc1nc(-c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C,C08901842_decoy,CP3A4,Decoy,0,-9.17248,-7.83,-4.58,-7.782207098740549
CC[NH+](CC)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)cc(C)cc2s1,C09386821_decoy,CP3A4,Decoy,0,-8.21755,-8.78,-4.09,-9.26245097113696
CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)c1nc2c(C)ccc(C)c2s1,C09387032_decoy,CP3A4,Decoy,0,-8.59964,-7.89,-3.38,-9.008763062330608
C[C@@H](c1nnc(SCC(=O)N(C)Cc2ccsc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1,C09908391_decoy,CP3A4,Decoy,0,-10.9208,-8.71,-2.12,-8.474639258332493
C[C@H](c1nnc(SCC(=O)N(C)Cc2ccsc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1,C09908393_decoy,CP3A4,Decoy,0,-10.6691,-9.25,-2.0,-8.715295442804171
Cc1ccc(S(=O)(=O)CCCC(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc1,C09911705_decoy,CP3A4,Decoy,0,-10.306,-9.21,-3.9,-8.78271550869659
Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12,C09914608_decoy,CP3A4,Decoy,0,-11.0278,-7.97,-4.11,-8.291402734892872
CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)cc1,C10100361_decoy,CP3A4,Decoy,0,-8.43653,-8.24,-4.03,-7.708703341995515
Cc1cc(Cl)cc2sc(N(CCC[NH+](C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12,C10785878_decoy,CP3A4,Decoy,0,-10.0832,-7.67,-3.92,-7.505447028273453
CC[NH+](CC)CCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccc(SC)cc2s1,C10817150_decoy,CP3A4,Decoy,0,-10.4418,-8.57,-3.97,-8.834126992113399
CC(C)Sc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1,C10818488_decoy,CP3A4,Decoy,0,-10.0143,-9.07,-3.41,-8.707100009605218
N#Cc1ccc(CSc2ccccc2C(=O)OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1,C11659954_decoy,CP3A4,Decoy,0,-9.54239,-11.2,-3.57,-9.34653573494252
CCO[C@@H](c1ccccc1)c1ccc2c(c1)C[NH+](Cc1ccc(Sc3nncn3C)o1)CCO2,C14980887_decoy,CP3A4,Decoy,0,-8.79869,-10.83,-2.42,-8.85673343881519
CCn1c(C[NH+]2CCCCC[C@H]2c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21,C15105701_decoy,CP3A4,Decoy,0,-9.22525,-9.74,-3.21,-8.179594943951576
c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC[NH+]5CCCC5)CC4)c23)cc1,C22799528_decoy,CP3A4,Decoy,0,-10.8519,-8.75,-1.95,-8.127429123645518
CCN(CC)c1ccc(-c2nn(CN3CC[NH+](C/C=C/c4ccccc4)CC3)c(=S)n2C)cc1,C22924542_decoy,CP3A4,Decoy,0,-8.94754,-8.3,-3.71,-7.133366226942443
Cc1ccc(-c2ccc(=O)n(CC[NH+]3CCN(S(=O)(=O)c4ccccc4Cl)CC3)n2)cc1,C23244817_decoy,CP3A4,Decoy,0,-9.61403,-7.98,-1.5,-7.657286177529743
CCC[NH+](CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1nnc(-c2cccs2)o1,C24071785_decoy,CP3A4,Decoy,0,-9.78698,-9.87,-2.93,-8.560907553133797
C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1,C26053565_decoy,CP3A4,Decoy,0,-9.4308,-9.7,-5.21,-9.37952808120414
COc1ccc(Br)cc1C[NH+](C)CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1,C32510898_decoy,CP3A4,Decoy,0,-8.70156,-8.96,-2.57,-7.369199665952503
COc1ccc(Br)cc1C[NH+](C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1,C32510899_decoy,CP3A4,Decoy,0,-8.85452,-9.14,-2.57,-7.495516465083548
Cc1cccn2c(=O)cc(CSc3nc4ccccc4c(=O)n3CC[NH+](C(C)C)C(C)C)nc12,C32857455_decoy,CP3A4,Decoy,0,-9.0617,-10.1,-3.81,-8.07842455795423
Cc1nc(S[C@@H](C)C(=O)N(CC[NH+](C)C)Cc2ccccc2)n(C)c(=O)c1Cc1ccc(F)cc1,C35158231_decoy,CP3A4,Decoy,0,-9.7702,-10.42,-4.07,-9.166215765721075
C=CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1,C35486649_decoy,CP3A4,Decoy,0,-9.79922,-9.57,-4.88,-8.359175392095862
COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1,C35486945_decoy,CP3A4,Decoy,0,-8.72155,-8.22,-1.13,-7.289996929676913
COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1,C35486953_decoy,CP3A4,Decoy,0,-9.15297,-7.5,-3.3,-8.050198614843033
CN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C1CCCCC1,C36803519_decoy,CP3A4,Decoy,0,-10.0296,-8.68,-2.24,-8.864846098911805
CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CC[NH+](C)CC2)SC1=S,C33812697_decoy,CP3A4,Decoy,0,-9.73371,-8.72,-3.42,-8.370677165578835
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC,C38714633_decoy,CP3A4,Decoy,0,-9.90126,-8.43,-4.13,-9.483768929546429
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@H]3c1cccc(Br)c1,C38726246_decoy,CP3A4,Decoy,0,-9.46443,-8.71,-4.05,-8.764197940546856
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@H]3c1ccc(Br)cc1,C38726250_decoy,CP3A4,Decoy,0,-9.85089,-8.74,-4.1,-8.473525825298864
CC[NH+](CC)CCN(C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1nc2ccc(F)cc2s1,C36641319_decoy,CP3A4,Decoy,0,-10.5483,-9.41,-3.72,-8.73039916953161
CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12,C36641323_decoy,CP3A4,Decoy,0,-10.9196,-8.28,-3.59,-8.588093768224931
COc1cc(C(=O)N(C[C@@H]2C=c3ccccc3=[NH+]C2=O)c2cccc(C)c2C)cc(OC)c1OC,C38936277_decoy,CP3A4,Decoy,0,-9.24863,-9.85,-3.64,-8.865064178241877
COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2C=c3cc(OC)ccc3=[NH+]C2=O)cc1,C39325043_decoy,CP3A4,Decoy,0,-9.64511,-3.6,-3.53,-4.247488829982866
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2C=c3cccc(C)c3=[NH+]C2=O)cc1,C39325358_decoy,CP3A4,Decoy,0,-9.37069,-10.45,-3.25,-8.765951220448688
CC(C)[NH+](CCn1c(SCC(=O)N(C)[C@H](C)c2ccccc2)nc2ccccc2c1=O)C(C)C,C21336953_decoy,CP3A4,Decoy,0,-9.04335,-9.63,-4.65,-9.004463672383224
CC(C)N(C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1,C42561343_decoy,CP3A4,Decoy,0,-9.88791,-10.25,-3.41,-10.280308353604193
COCCN1CC[NH+]([C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1,C23374485_decoy,CP3A4,Decoy,0,-11.0522,-9.24,-3.74,-8.355394136384135
COc1ccc(-n2c(S[C@H](C)C(=O)C3=c4ccccc4=[NH+]C3)nnc2-c2ccccc2OC)cc1,C44662565_decoy,CP3A4,Decoy,0,-9.37978,-10.41,-3.47,-9.237019775582198
CCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O,C63140527_decoy,CP3A4,Decoy,0,-9.44484,-9.55,-1.99,-9.326828821889164
CCCCOCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2CCc2ccccc2)C1=O,C63141580_decoy,CP3A4,Decoy,0,-9.8941,-9.11,-2.72,-8.828018301264345
O=C(CSc1nnc(C2=c3ccccc3=[NH+]C2)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1,C63209021_decoy,CP3A4,Decoy,0,-9.80835,-9.64,-1.92,-8.147011534957393
COc1ccc(-n2c(SCC(=O)C3=c4ccccc4=[NH+][C@H]3C)nnc2-c2ccccc2)cc1OC,C39940673_decoy,CP3A4,Decoy,0,-8.36783,-11.04,-2.65,-10.329316738816813
COc1cccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)c1OC,C63374016_decoy,CP3A4,Decoy,0,-9.47963,-9.53,-3.97,-8.590075912871818
CCOc1cc(C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2cccnc2)cc(OCC)c1OCC,C63697714_decoy,CP3A4,Decoy,0,-9.50449,10.5,-2.21,0.4336402135374517
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(C2=c3ccccc3=[NH+]C2)n1C1CC1,C63893055_decoy,CP3A4,Decoy,0,-9.78968,-9.64,-4.78,-8.628937602184912
CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1,C00632694_decoy,CP3A4,Decoy,0,-9.35626,-7.65,-3.44,-7.945313628130942
COc1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C)ccc2C)cc1,C08882580_decoy,CP3A4,Decoy,0,-9.32012,-8.19,-3.28,-8.130287424714435
Cc1ccc(F)c(S(=O)(=O)NCCc2nnc(S(=O)(=O)Cc3ccccc3Cl)o2)c1,C09025430_decoy,CP3A4,Decoy,0,-9.26334,-8.62,-2.85,-8.097069165158864
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N[C@H]1CCS(=O)(=O)C1,C09544563_decoy,CP3A4,Decoy,0,-10.1901,-9.21,-2.21,-9.35631862374285
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1,C09560086_decoy,CP3A4,Decoy,0,-9.20304,-8.4,-2.45,-8.626207848538382
C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1,C09553261_decoy,CP3A4,Decoy,0,-9.17601,-8.96,-2.37,-7.508161521368449
COc1cc2c(cc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C)oc1ccccc12,C10242744_decoy,CP3A4,Decoy,0,-10.0263,-9.76,-3.41,-8.600316841323586
Cc1nc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cs1,C10828402_decoy,CP3A4,Decoy,0,-10.7417,-8.78,-4.22,-7.567896677539417
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccc(N2CCCC2=O)cc1,C12377103_decoy,CP3A4,Decoy,0,-10.759,15.16,-2.34,1.7904692847602282
COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4ccc(C)cc4)o3)CC2=O)cc1Cl,C12415246_decoy,CP3A4,Decoy,0,-10.1319,-9.26,-2.57,-7.92645931749737
COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1,C02693215_decoy,CP3A4,Decoy,0,-9.15314,7.05,-3.67,-0.8766139882388765
COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c(OC)c1OC,C13567470_decoy,CP3A4,Decoy,0,-7.14892,-8.92,-3.07,-7.296127822947588
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br,C14010761_decoy,CP3A4,Decoy,0,-9.34626,-9.37,-2.27,-7.751108179753235
COc1ccc(C)cc1[C@H](C)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,C15031020_decoy,CP3A4,Decoy,0,-10.1246,-9.0,-3.69,-8.321269882281971
COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)cc1OC,C15307015_decoy,CP3A4,Decoy,0,-9.02978,-9.01,-2.95,-7.961564528026952
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)sc(C)c1C,C16006799_decoy,CP3A4,Decoy,0,-8.96381,-8.2,-4.13,-7.436847204534654
COC(=O)c1ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1,C16186928_decoy,CP3A4,Decoy,0,-9.58278,-8.36,-3.22,-7.271681053522065
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C(C)C,C16684276_decoy,CP3A4,Decoy,0,-9.35687,-8.72,-3.13,-7.832334378819155
Cc1nn(C)c(C)c1NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1,C17724639_decoy,CP3A4,Decoy,0,-9.9855,-10.76,-3.42,-9.425521757345976
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1csc(COc2ccc(C)cc2)n1,C18094827_decoy,CP3A4,Decoy,0,-7.57864,-10.6,-3.51,-7.301642512718731
COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21,C20150778_decoy,CP3A4,Decoy,0,-10.0967,-9.56,-1.62,-8.472919865979433
CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ncc(Cl)c(C)c3Cl)CC2=O)cc1,C21166627_decoy,CP3A4,Decoy,0,-9.9237,-9.39,-1.35,-8.0613454382193
Cc1ccc([C@H](C)NC(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c(C)c1,C22397963_decoy,CP3A4,Decoy,0,-9.36535,-8.72,-4.44,-8.60287365601778
COC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2,C22526747_decoy,CP3A4,Decoy,0,-10.3154,-9.1,-3.19,-8.473897267671518
COc1ccccc1CNC(=O)Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O,C23126329_decoy,CP3A4,Decoy,0,-8.59078,-10.73,-1.82,-8.716749369982535
CCOC(=O)c1sc2[nH]c(/C(Cl)=C/c3csc(N(CC)C(C)=O)n3)nc(=O)c2c1C,C28621322_decoy,CP3A4,Decoy,0,-11.335,-7.92,-1.63,-9.79774555195265
Cc1c(C)n(-c2ccccc2)c2nc(C(=O)NCCCN3CCCC3=O)nc(N3CCCCC3)c12,C33279979_decoy,CP3A4,Decoy,0,-9.64089,-9.07,-4.21,-8.678493382027797
Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc21,C33326467_decoy,CP3A4,Decoy,0,-9.54129,33.58,-2.05,10.142785197580537
Cc1ccc([C@@H]2C(C(=O)c3sc4nc5ccccc5n4c3C)=C([O-])C(=O)N2CCC[NH+](C)C)o1,C33522661_decoy,CP3A4,Decoy,0,-10.3526,-8.6,-1.78,-9.754643709385592
CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1,C34896200_decoy,CP3A4,Decoy,0,-8.74039,-8.7,-3.35,-8.133341908805589
COc1ccc([C@H]2SCC(=O)N(CC(=O)NC3CC3)c3c2c(C(C)(C)C)nn3C)cc1OC,C35593035_decoy,CP3A4,Decoy,0,-9.91988,-8.73,-2.4,-9.431552177428484
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1ccsc1,C35992143_decoy,CP3A4,Decoy,0,-10.0243,-9.47,-3.78,-8.963814377544274
Cc1nc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cs1,C14421935_decoy,CP3A4,Decoy,0,-10.3901,-9.57,-4.05,-9.752605317700372
CCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CCC4=CC(=O)CC[C@@]4(COC(C)=O)[C@@H]3[C@H](OC(C)=O)C[C@]12C,C36372243_decoy,CP3A4,Decoy,0,-10.3096,-8.96,-3.08,-8.77376907124044
CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,C12539839_decoy,CP3A4,Decoy,0,-10.3651,-9.96,-2.82,-10.842202642552524
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1,C38565453_decoy,CP3A4,Decoy,0,-8.78671,-7.46,-3.89,-7.139659929230448
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,C36674880_decoy,CP3A4,Decoy,0,-8.53497,-9.56,-3.86,-8.737667088675547
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cn(-c3ccccc3Br)nn2)c1,C40073401_decoy,CP3A4,Decoy,0,-8.39144,-8.44,-3.96,-6.906183608373383
COc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCCN2CCOCC2)cc1OC,C40340373_decoy,CP3A4,Decoy,0,-8.1304,-9.34,-3.88,-7.69010966782522
CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCN2CCOCC2)cc1OC,C40340519_decoy,CP3A4,Decoy,0,-9.35052,-9.46,-2.35,-8.513828054832668
CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1,C45702638_decoy,CP3A4,Decoy,0,-9.82572,-10.54,-3.71,-8.582627770374769
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)c2)C[C@H](C)O1,C46893050_decoy,CP3A4,Decoy,0,-9.19724,-10.18,-2.0,-8.323678515136258
Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)c(=O)[nH]c2c1,C01372927_decoy,CP3A4,Decoy,0,-9.04368,-9.76,-2.67,-9.683294058926762
CCc1ccc(-c2cc(C(=O)N[C@H](C)COC)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1,C57306324_decoy,CP3A4,Decoy,0,-9.72775,-9.66,-4.51,-9.128002330392563
Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc12,C57607547_decoy,CP3A4,Decoy,0,-9.17132,33.5,-1.85,10.519609352234523
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CC=C(c2ccc(F)cc2)CC1,C57608576_decoy,CP3A4,Decoy,0,-9.69987,-10.95,-4.54,-8.85100240163124
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1,C57643343_decoy,CP3A4,Decoy,0,-9.30883,-9.44,-2.98,-9.125714895549809
[H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3)c(OCC)c2)\C(=O)N=C2SN=C(SC)N2\1,C20114643_decoy,CP3A4,Decoy,0,-10.179,-8.69,-3.72,-8.583196613145594
O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1,C16219147_decoy,CP3A4,Decoy,0,-8.69227,-1.98,-1.96,-4.747368622007046
COc1cc(N2C[C@@H](C(=O)Nc3cccc(C(=O)c4ccccc4)c3)CC2=O)cc(OC)c1OC,C60349066_decoy,CP3A4,Decoy,0,-9.94194,-10.14,-2.72,-12.683221264820329
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1,C00832717_decoy,CP3A4,Decoy,0,-10.7129,-12.54,-2.92,-12.152427760104276
CCOC(=O)C1=C(NC(=O)c2ccco2)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Br)cc1,C04293577_decoy,CP3A4,Decoy,0,-9.65046,-6.19,-2.71,-7.255946968847904
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,C01875646_decoy,CP3A4,Decoy,0,-10.1452,-9.41,-2.14,-10.686692845013392
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)c(=O)n(-c2ccccc2)n1C,C01103715_decoy,CP3A4,Decoy,0,-11.0515,10.66,-3.24,-0.160334731421538
Cc1ccc(N2C(=O)/C(=C\Nc3nnc(SCC(=O)Nc4ccc(C)cc4C)s3)c3ccccc3C2=O)cc1,C03276247_decoy,CP3A4,Decoy,0,-12.2311,-10.0,-1.71,-9.342861802242531
CN(C[C@@H](COc1cccc2ccccc12)OC(=O)c1ccccc1Br)C1=NS(=O)(=O)c2ccccc21,C00849960_decoy,CP3A4,Decoy,0,-11.0903,-11.27,-3.56,-10.583448877628644
COc1ccc(S(=O)(=O)N(CCSCc2cc3cccc4c3n(c2=O)CCC4)Cc2ccccn2)cc1,C01741655_decoy,CP3A4,Decoy,0,-10.3304,-9.4,-4.08,-9.333686752990348
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1,C00902482_decoy,CP3A4,Decoy,0,-9.95983,-9.83,-2.73,-9.660088145135331
COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC,C00918886_decoy,CP3A4,Decoy,0,-9.26459,-10.28,-5.42,-9.226452401348832
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CCS(=O)(=O)Oc2ccc(Cl)c3ccccc23)C1=O,C03268528_decoy,CP3A4,Decoy,0,-9.47516,-9.31,-2.05,-8.472145044212366
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NCc1ccco1,C01277850_decoy,CP3A4,Decoy,0,-10.8489,-10.72,-2.49,-9.826735570444358
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CS(=O)(=O)c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O,C04222069_decoy,CP3A4,Decoy,0,-11.6507,-9.73,-1.7,-9.027789348634183
Cc1ccc(S(=O)(=O)/N=C2C(=N\Nc3ccccc3C(F)(F)F)\C(=O)NN\2S(=O)(=O)c2ccc(C)cc2)cc1,C04523369_decoy,CP3A4,Decoy,0,-10.2115,0.99,-4.4,-4.2977959413853215
CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(C)=O,C00725083_decoy,CP3A4,Decoy,0,-9.78472,-9.59,-2.21,-11.664978197413966
COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(Br)cc(I)c2O)c1C#N,C00727637_decoy,CP3A4,Decoy,0,-11.0741,-7.79,-2.26,-10.058221052531872
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1,C00887684_decoy,CP3A4,Decoy,0,-10.2087,-10.21,-2.28,-9.206370087700464
CCOC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)N(c2ccccc2)C(=S)N(c2ccc(Br)cc2)C1=O,C01406620_decoy,CP3A4,Decoy,0,-11.2986,-10.71,-3.62,-9.616822211915622
CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1,C09777245_decoy,CP3A4,Decoy,0,-11.979,-9.54,-1.66,-9.72861947233422
C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12,C12350207_decoy,CP3A4,Decoy,0,-8.60055,-11.29,-4.1,-8.1682805064389
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@H]34)[C@@]2(C)CC1,C12658537_decoy,CP3A4,Decoy,0,-11.3652,-9.38,-3.1,-10.151478067159612
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2scc(-c3ccccc3)c2c1=O,C00632070_decoy,CP3A4,Decoy,0,-10.7604,-10.72,-3.42,-9.45817797031024
O=C(CN1C(C(=O)c2ccccc2)=C(NCCO)c2ccccc2S1(=O)=O)c1ccc(Br)cc1,C01836432_decoy,CP3A4,Decoy,0,-9.26452,-10.02,-3.26,-8.784453612724437
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C[C@@H]2CCCO2)[C@@H]4C(=O)N[C@@H]2CCCC[C@H]2C)cc1,C33707601_decoy,CP3A4,Decoy,0,-12.1274,-10.38,-4.42,-10.09693130982117
CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CCC(C)CC2)[C@@H]4C(=O)NC2CCCCC2)c1,C33785312_decoy,CP3A4,Decoy,0,-12.0607,-10.9,-3.72,-9.553802622601973
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1,C34859699_decoy,CP3A4,Decoy,0,-10.9117,-10.41,-3.45,-10.304704587710022
COCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C,C36066234_decoy,CP3A4,Decoy,0,-11.9072,-9.54,-4.07,-12.94741823890545
COC(=O)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C)c1ccccc1,C33933940_decoy,CP3A4,Decoy,0,-11.7199,-11.34,-3.64,-10.123478650263584
COC(=O)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C)c1ccccc1,C43741711_decoy,CP3A4,Decoy,0,-10.6274,-10.55,-1.97,-9.577948815841165
CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cncc(Br)c2)C1=S,C00720877_decoy,CP3A4,Decoy,0,-9.10497,-9.29,-1.78,-7.994156639681883
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1,C00832724_decoy,CP3A4,Decoy,0,-10.3413,-12.06,-3.66,-10.524220358516994
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)cc1,C00903993_decoy,CP3A4,Decoy,0,-10.5394,-10.45,-3.87,-10.305639199016811
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc2ccccc12,C00931434_decoy,CP3A4,Decoy,0,-9.82975,-10.74,-3.16,-9.971101027318952
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(OC)c(OC)c3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2,C01059993_decoy,CP3A4,Decoy,0,-10.6059,-7.92,-3.77,-9.872793073050198
CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,C01334403_decoy,CP3A4,Decoy,0,-10.7303,-11.35,-5.51,-10.248342680173163
Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)NCc5ccccc5)nnc23)CO[C@@H](C(C)C)C4)cc1,C01800720_decoy,CP3A4,Decoy,0,-11.409,-9.51,-4.09,-9.754212674154374
COc1cc(/C=N/NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)ccc1O,C01804833_decoy,CP3A4,Decoy,0,-11.4576,-9.77,-2.52,-9.360095922976422
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)Nc5ccccc5)nnc23)CO[C@@H](C(C)C)C4)cc1,C01812021_decoy,CP3A4,Decoy,0,-10.2293,-11.31,-2.22,-9.557135186909862
Cc1ccc(-c2c(OC(=O)CCN3C(=O)/C(=C/c4cccs4)SC3=S)ccc3oc(=O)sc23)cc1,C01821082_decoy,CP3A4,Decoy,0,-11.6644,10.25,-3.56,-0.6581514717465056
CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2n1,C01826804_decoy,CP3A4,Decoy,0,-11.2666,-9.33,-4.39,-8.739086390648948
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc(Br)c1O,C01874811_decoy,CP3A4,Decoy,0,-11.297,-10.89,-1.79,-10.04998420610863
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)sc3nc2=O)cc1,C01879545_decoy,CP3A4,Decoy,0,-11.4973,-8.81,-3.68,-10.526509959405017
CCOCCCn1/c(=N/C(=O)c2ccccc2Br)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,C01886248_decoy,CP3A4,Decoy,0,-10.4742,-10.28,-5.16,-9.95750768490493
COc1cccc(/C=N/NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c1O,C01898724_decoy,CP3A4,Decoy,0,-12.1581,-10.46,-4.46,-12.21780420354233
COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1,C02252726_decoy,CP3A4,Decoy,0,-11.5732,-9.46,-3.37,-10.02626821150949
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1,C02625421_decoy,CP3A4,Decoy,0,-10.5039,-11.04,-2.94,-9.4872090997244
CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)nnc23)cc1,C02628450_decoy,CP3A4,Decoy,0,-10.1972,-10.05,-3.92,-10.447696417576688
Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,C02629674_decoy,CP3A4,Decoy,0,-11.7426,-11.5,-3.17,-10.145515630437124
Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,C03226758_decoy,CP3A4,Decoy,0,-10.9258,-11.4,-2.7,-8.091790219151546
C=C(NN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1OC)c1ccc(Br)cc1,C03322359_decoy,CP3A4,Decoy,0,-9.83602,-10.12,-2.44,-9.248398692515106
COc1cc(C(=O)OCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)c([N+](=O)[O-])cc1OC,C03455466_decoy,CP3A4,Decoy,0,-11.1764,-9.47,-4.16,-9.203909107532008
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S,C08735648_decoy,CP3A4,Decoy,0,-7.84255,-8.68,-2.74,-5.767174672483232
O=C([O-])/C(=C\c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1,C12549130_decoy,CP3A4,Decoy,0,-10.3301,-9.07,-4.21,-9.34558611725834
O=C([O-])c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1,C03243213_decoy,CP3A4,Decoy,0,-6.95165,-3.27,-4.12,-4.832396486482352
O=C([O-])c1cc(S(=O)(=O)Oc2ccc3ccccc3c2Br)ccc1Br,C13067092_decoy,CP3A4,Decoy,0,-8.54067,-8.26,-3.9,-6.859094701990019
O=C([O-])/C=C/c1ccc(S(=O)(=O)Oc2ccccc2-c2nc3ccccc3s2)cc1,C13088385_decoy,CP3A4,Decoy,0,-9.46823,-9.17,-2.49,-7.443695003905815
Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCCc4c(C(=O)[O-])cccc43)cc12,C13390639_decoy,CP3A4,Decoy,0,-5.37536,-11.15,-3.89,-6.67567025911526
CC[C@@H]1CCc2sc(-c3nnc(SCc4c(C(=O)[O-])oc5ccccc45)n3C)cc2C1,C13408604_decoy,CP3A4,Decoy,0,-10.3574,-10.47,-3.4,-10.97056258597318
COc1cc(/C=C/C(=O)[O-])cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C,C13463023_decoy,CP3A4,Decoy,0,-8.2483,-7.77,-3.09,-6.427970744691531
CN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1,C13897068_decoy,CP3A4,Decoy,0,-10.3955,-9.23,-4.35,-7.969888953136063
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1[O-],C16688213_decoy,CP3A4,Decoy,0,-8.58951,-6.52,-3.09,-6.500804568032013
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)[O-])c1,C16931657_decoy,CP3A4,Decoy,0,-9.85135,-4.87,-1.29,-4.097300108325728
C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl,C17167347_decoy,CP3A4,Decoy,0,-9.60248,-9.09,-3.45,-8.755725936521653
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=C2\SC(=S)N=C2[O-])cc1Cl,C08766488_decoy,CP3A4,Decoy,0,-7.48889,-9.14,-3.99,-6.747788686313065
CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(C)cc2C)C(=S)N=C1[O-],C19877800_decoy,CP3A4,Decoy,0,-9.82099,-8.78,-1.7,-7.694602741488708
Cc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1,C08818183_decoy,CP3A4,Decoy,0,-9.9852,-9.29,-2.31,-8.847972734381074
CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccccc3F)sc2c1,C09359939_decoy,CP3A4,Decoy,0,-9.74412,-10.22,-4.76,-10.08689893470368
Cc1ccc(Cn2cc(Br)c([N-]S(=O)(=O)c3ccc(Br)cc3)n2)cc1,C20367440_decoy,CP3A4,Decoy,0,-8.55244,-9.58,-2.75,-7.790835343318684
CC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2[O-])cc1Cl,C22298633_decoy,CP3A4,Decoy,0,-9.89001,-9.26,-2.18,-7.717565784654749
O=S(=O)([N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cc(C(F)(F)F)ccc1Cl,C22758973_decoy,CP3A4,Decoy,0,-9.85788,-11.21,-4.24,-9.671011298316008
O=C(/C=C/c1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1,C25423026_decoy,CP3A4,Decoy,0,-7.766,-8.75,-2.14,-6.055184876708555
CC(C)c1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)=C([O-])C1=O,C05545333_decoy,CP3A4,Decoy,0,-9.21831,-10.03,-2.15,-8.322890830820121
CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(C)cc2)nc1C,C33700698_decoy,CP3A4,Decoy,0,-9.54831,-10.48,-3.59,-8.887054591723125
Cc1ccc(C)c(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)c1,C35301381_decoy,CP3A4,Decoy,0,-8.76378,-9.65,-5.0,-9.0254031829155
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2=C(c2ccccc2)c2ccccc2)cc1,C36007371_decoy,CP3A4,Decoy,0,-9.31532,-10.81,-4.22,-7.940573904178551
CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccs3)sc2c1,C01451500_decoy,CP3A4,Decoy,0,-9.19903,-10.07,-2.61,-7.89378463865678
COc1ccc(S(=O)(=O)[N-]c2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1F,C38602778_decoy,CP3A4,Decoy,0,-8.66329,-10.46,-1.98,-7.826996931360872
COc1ccc(S(=O)(=O)[N-]c2c(C(=O)c3ccc(C)c(F)c3)oc3ccccc23)cc1F,C38602803_decoy,CP3A4,Decoy,0,-8.73387,-9.52,-2.32,-8.310906741493936
C[C@@]12CC[C@@H]3c4ccc(OS(=O)(=O)c5ccc(/C=C/C(=O)[O-])cc5)cc4CC[C@@H]3[C@@H]1CCC2=O,C39702341_decoy,CP3A4,Decoy,0,-10.0105,5.95,-1.49,-1.6116063202738695
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC([O-])=N\C2=N\c2ccc(F)cc2)cc1,C35516298_decoy,CP3A4,Decoy,0,-9.42205,-9.4,-2.66,-8.225059868412215
Cc1ccc(CSc2nnc(/N=C([O-])/C(C#N)=C/c3c(F)cccc3Cl)s2)cc1,C39997571_decoy,CP3A4,Decoy,0,-9.84035,-9.52,-3.61,-8.973840724715243
N#CC(=C\c1cccc2ccccc12)/C([O-])=N/c1nnc(SCc2ccccc2F)s1,C39997631_decoy,CP3A4,Decoy,0,-9.56083,-9.94,-3.09,-7.701021249739838
CCCc1nnc(/N=C([O-])/C(C#N)=C/c2ccc(-c3ccc(Br)cc3)o2)s1,C39998089_decoy,CP3A4,Decoy,0,-8.1575,-7.33,-2.18,-6.017065777620478
Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1Cl,C40567505_decoy,CP3A4,Decoy,0,-10.1637,-9.05,-4.26,-8.649321237885227
CCc1sc(/N=C([O-])/C(C#N)=C/c2ccc(OC)cc2)nc1-c1ccc(Br)cc1,C41013113_decoy,CP3A4,Decoy,0,-10.7229,4.17,-2.76,-2.4750738866090445
CC[C@H](C)c1ccc(N2C(=O)N=C([O-])/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1,C41077965_decoy,CP3A4,Decoy,0,-10.1912,-8.93,-4.98,-8.098503733646712
CC(C)C1=C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13,C43740669_decoy,CP3A4,Decoy,0,-9.65627,-9.68,-0.92,-9.02960952504058
Cc1ccc([C@@H]2CC(c3cccs3)=NN2/C([O-])=C/Sc2nc3ccccc3o2)cc1,C44809940_decoy,CP3A4,Decoy,0,-11.3248,-9.88,-3.86,-8.25342847497281
Cc1ccc(N2C(=O)N=C([O-])/C(=C/c3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1Cl,C02403412_decoy,CP3A4,Decoy,0,-10.4954,-11.08,-4.87,-8.823989537303978
COC(=O)c1sc2nc(/C(Cl)=C/c3ccc(Br)cc3F)nc([O-])c2c1C,C11298055_decoy,CP3A4,Decoy,0,-9.06437,-8.49,-2.25,-7.1254127248444
Cc1ccc(Sc2ccc(/C=C3/C(=O)N(c4cccc(C)c4C)C(=O)N=C3[O-])o2)cc1,C59137975_decoy,CP3A4,Decoy,0,-8.76369,-9.63,-4.33,-6.396981041562506
CCO/C([O-])=C1\C(=O)/C(=C/c2ccc(Br)o2)S\C1=N/c1ccc(Br)cc1,C59366117_decoy,CP3A4,Decoy,0,-10.427,-7.83,-4.81,-7.473883443361363
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1,C19945694_decoy,CP3A4,Decoy,0,-9.46479,-9.54,-1.66,-7.622536711069045
COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O,C59600002_decoy,CP3A4,Decoy,0,-8.84895,-9.42,-3.44,-8.22488565511512
Cc1ccc(CSC2=NC(=O)[C@@H]3C(=N2)N=C2CCCC([O-])=C2[C@H]3c2ccc(N(C)C)cc2)cc1,C39765193_decoy,CP3A4,Decoy,0,-10.281,-11.33,-3.89,-9.117722463490006
Cc1ccc([C@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCCC(C)C)=NC(=O)[C@@H]32)s1,C39775861_decoy,CP3A4,Decoy,0,-9.84275,-10.1,-2.63,-8.823092570425551
Cc1ccc([C@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCc4cccc(F)c4)=NC(=O)[C@@H]32)cc1,C63447984_decoy,CP3A4,Decoy,0,-10.3408,-11.65,-1.89,-9.728014085369471
Cc1ccc([C@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCc4cccc(F)c4)=NC(=O)[C@H]32)cc1,C63447986_decoy,CP3A4,Decoy,0,-10.051,-10.84,-3.61,-8.692074730075744
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C([O-])C[C@@H](c3ccc(F)cc3)CC2=N1,C04014619_decoy,CP3A4,Decoy,0,-9.41515,-10.93,-3.4,-8.716755500216097
COc1ccc([N-]S(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)cc1Cl,C65004821_decoy,CP3A4,Decoy,0,-10.0829,-8.49,-2.72,-9.253373452616476
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)c4sc([S-])nc4S[C@@H]3C2=O)cc1,C40475510_decoy,CP3A4,Decoy,0,-10.612,20.3,-3.58,4.040763970222528
CC[C@@]1(C)C[C@](CCN2C(=O)CCC2=O)(C(C)C)CCO1,C02109733_decoy,CP3A4,Decoy,0,-6.58245,-7.79,-2.36,-5.741781714751098
O=C1c2ccccc2C(=O)N1OCCCCBr,C02566532_decoy,CP3A4,Decoy,0,-6.02369,-5.62,-1.35,-5.036614610329259
Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1,C00416687_decoy,CP3A4,Decoy,0,-6.84655,-6.93,-5.43,-5.688938729443219
CC(=O)OC(OC(C)=O)c1ccccc1Br,C02575572_decoy,CP3A4,Decoy,0,-6.14383,-6.95,-2.04,-5.1293353859604895
CCS(=O)(=O)N1CCN=C1SCc1ccccc1C,C02711499_decoy,CP3A4,Decoy,0,-7.70647,-7.95,-3.39,-6.412398765528508
COP(=S)(OC)SS(=O)(=O)c1ccccc1,C05701284_decoy,CP3A4,Decoy,0,-6.05711,-5.9,-2.39,-7.511416605948614
O=Cc1c(OCC(F)(F)C(F)F)nc2sccn12,C22161044_decoy,CP3A4,Decoy,0,-5.90717,-6.23,-4.24,-4.762456521615957
CCN(CC)C(=O)[C@H](C)Sc1nc(C)cc(C)c1C#N,C22360894_decoy,CP3A4,Decoy,0,-7.10515,-5.62,-2.67,-5.832641757417843
C=C(C)CN(CC)S(=O)(=O)c1ccccc1C#N,C22453678_decoy,CP3A4,Decoy,0,-6.1064,-7.46,-2.58,-5.216947913753542
CCN(C(=O)CSc1nc(C)cc(C)c1C#N)C1CC1,C32321496_decoy,CP3A4,Decoy,0,-6.65858,-6.7,-2.49,-6.01697575334508
CCCC(=O)N1[C@@H](C(C)C)SC[C@H]1C(=O)OCC,C35116818_decoy,CP3A4,Decoy,0,-6.50909,-6.21,-2.01,-5.490701811561809
CCCC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1C(C)C,C35116824_decoy,CP3A4,Decoy,0,-6.5567,-5.62,-2.83,-5.515463229661109
C=CCn1c(SCC#N)nnc1C1CCCCC1,C36397995_decoy,CP3A4,Decoy,0,-6.97094,-7.15,-2.45,-5.781611289699668
COC(=O)CCCSc1ncnc2ccccc12,C37715849_decoy,CP3A4,Decoy,0,-6.88919,-6.96,-2.0,-5.611286858425232
C=CCN(CC=C)C(=O)c1cc2ccccc2c(=O)o1,C00204706_decoy,CP3A4,Decoy,0,-6.11553,-7.82,-1.79,-6.155087337344361
CCSc1ccc(C(=O)N(C)C[C@H]2N=CC(C)=N2)s1,C39399863_decoy,CP3A4,Decoy,0,-7.89877,-5.5,-1.5,-5.607178554823873
CCOC(=O)CCn1c(CCl)nc2cc(C)ccc21,C41679155_decoy,CP3A4,Decoy,0,-6.98052,-7.13,-5.3,-5.756424364922199
[N-]=[N+]=NCCC[S@@+]([O-])c1ccc(Br)cc1,C42416656_decoy,CP3A4,Decoy,0,-6.11639,-5.78,-4.81,-4.779705159783727
COC(=O)[C@H](C)CN(C)C(=O)/C=C/c1ccc(F)cc1,C42696387_decoy,CP3A4,Decoy,0,-6.51954,-7.71,-2.28,-5.630849304964296
COc1ccc(-c2cnc(SCC#N)n2C2CC2)cc1,C44322884_decoy,CP3A4,Decoy,0,-7.58321,-5.66,-5.01,-5.278802649037828
C=CCN(CC=C)C(=O)c1cc(=O)c2ccccc2o1,C47465469_decoy,CP3A4,Decoy,0,-6.18693,-6.96,-4.42,-5.613984495278795
O=C(OC/C=C\c1ccccc1)[C@H]1CCS(=O)(=O)C1,C49004523_decoy,CP3A4,Decoy,0,-6.72781,-8.48,-0.85,-6.067160973514083
COC(=O)CCC(=O)/C=C(/[O-])c1ccc(F)c(C)c1,C49858243_decoy,CP3A4,Decoy,0,-6.07032,-7.25,-2.0,-5.967905477422022
O=C(CCc1ccco1)c1ccc(C2OCCO2)cc1,C49866166_decoy,CP3A4,Decoy,0,-6.54225,-8.39,-3.64,-6.283090037353227
COc1cc(C)c(C(=O)CCCC(=O)N(C)C)cc1C,C49871317_decoy,CP3A4,Decoy,0,-6.12274,-5.64,-3.05,-5.130567553221767
COC(=O)[C@@H](C#N)CC(=O)c1ccc(Br)cc1,C49897955_decoy,CP3A4,Decoy,0,-6.71528,-6.69,-3.63,-5.342121611469868
CC(=O)CCCCN1C(=O)C(=O)c2cc(C)cc(C)c21,C50131543_decoy,CP3A4,Decoy,0,-6.33726,-6.85,-3.37,-6.048784929370571
CCOC(=O)CCC(=O)c1ccc2c(c1)CCCN2C,C50286322_decoy,CP3A4,Decoy,0,-6.9321,-6.51,-2.2,-6.07511198445194
CCCc1nc(Cn2cc(CCCl)nn2)cs1,C52226215_decoy,CP3A4,Decoy,0,-7.74497,-6.14,-1.67,-6.314403184578653
CCc1nc(N(C)C[C@H]2CCCCO2)sc1C=O,C54967535_decoy,CP3A4,Decoy,0,-6.78146,-6.87,-3.72,-5.758609215901318
CCOc1ccccc1CCN1CCCS1(=O)=O,C57557284_decoy,CP3A4,Decoy,0,-6.0485,-6.79,-1.45,-5.293612674292761
CCc1ccccc1OC[C@@H](CC#N)N1CCOCC1,C57570778_decoy,CP3A4,Decoy,0,-6.46853,-7.53,-2.41,-6.066086164980912
Cc1ccc(OCCCN2CCCS2(=O)=O)c(C)c1,C57592420_decoy,CP3A4,Decoy,0,-6.53895,-7.75,-3.29,-5.749076168305806
N#CCCSc1nccn1-c1ccc(N2CCCC2)cc1,C57628397_decoy,CP3A4,Decoy,0,-7.92327,-6.99,-3.38,-6.4652902362720575
Cc1noc(C)c1CC(=O)N(CCC(C)C)C1CC1,C44892467_decoy,CP3A4,Decoy,0,-6.96458,-7.21,-3.35,-9.024988393439
Cc1noc(C)c1CCC(=O)OC1CCC(C)CC1,C58999923_decoy,CP3A4,Decoy,0,-6.63385,-7.34,-3.27,-5.780059996458113
CCc1nnc(SCC(=O)c2ccc(C)cc2)o1,C33748354_decoy,CP3A4,Decoy,0,-7.21656,-6.44,-2.52,-5.198179277448278
Cc1ccc(C(=O)CSc2nnc(C(C)C)o2)cc1,C06283790_decoy,CP3A4,Decoy,0,-7.42046,-6.52,-4.25,-5.010926857947881
CCN(CC)C(=O)[C@H](C)N(C)c1ccc(C#N)cc1,C61955911_decoy,CP3A4,Decoy,0,-6.50516,-7.29,-4.44,-5.483691313714544
C=CCN(C(=O)/C=C/CCC)[C@H]1CCS(=O)(=O)C1,C64302906_decoy,CP3A4,Decoy,0,-6.51082,-5.89,-2.03,-5.1587150376301
C[C@H](C#N)CN(C)Cc1cc(-c2cccs2)on1,C64796440_decoy,CP3A4,Decoy,0,-6.69126,-6.54,-3.18,-5.160712955809622
CCc1noc(C)c1C(=O)N(C)C(C1CC1)C1CC1,C64974957_decoy,CP3A4,Decoy,0,-5.82148,-6.54,-2.94,-5.538838320555368
COCc1nc(C(=O)O[C@H]2CCCC[C@H]2C)cs1,C65048345_decoy,CP3A4,Decoy,0,-7.24626,-6.15,-3.76,-4.969089675958145
Cc1noc(C)c1CSCC(=O)N(C)C1CCCCC1,C41294874_decoy,CP3A4,Decoy,0,-7.47702,-7.62,-2.53,-6.2946583267877125
COCCN(C)c1nc(C(F)F)nc2ccccc12,C66454627_decoy,CP3A4,Decoy,0,-5.50067,-5.86,-2.44,-4.949009681876887
CC1CCC(OC(=O)[C@@H](C)S(=O)(=O)C(C)C)CC1,C66520215_decoy,CP3A4,Decoy,0,-6.43178,-7.39,-0.9,-5.469316652620674
CN(Cc1ccco1)S(=O)(=O)Cc1ccc(F)cc1,C66607939_decoy,CP3A4,Decoy,0,-5.86125,-6.92,-5.96,-5.348329246066784
CCOC(=O)CSCc1cn2cc(C)ccc2n1,C66863116_decoy,CP3A4,Decoy,0,-6.35213,-5.86,-3.43,-5.555522004239634
C#CCCOC(=O)[C@H]1CC(=O)N(C2CCC(C)CC2)C1,C67002085_decoy,CP3A4,Decoy,0,-7.35153,-8.01,-3.63,-5.513854564841807
CCN(C(=O)CCc1c(C)noc1C)[C@H](C)C(C)C,C67113601_decoy,CP3A4,Decoy,0,-5.93786,-6.0,-1.31,-5.50203051367196
N#Cc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1,C08074193_decoy,CP3A4,Decoy,0,-7.25803,-8.27,-1.92,-5.775895335047432
CCCN(CCC)C(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C,C08473412_decoy,CP3A4,Decoy,0,-6.9118,-7.32,-2.49,-6.806678734462323
CCCCN(C)Cc1c(C)n(C)n(-c2ccccc2)c1=O,C19635141_decoy,CP3A4,Decoy,0,-6.17274,-6.94,-3.62,-5.4839487584176885
C[C@@H](C1CC1)N(C1CC1)S(=O)(=O)c1ccc(C#N)cc1,C31656881_decoy,CP3A4,Decoy,0,-7.0657,-7.03,-4.55,-6.007121169037737
c1ccc2cc(OC[C@H]3CO3)c(OC[C@@H]3CO3)cc2c1,C17126769_decoy,CP3A4,Decoy,0,-6.32894,-6.22,-3.69,-5.516707422082364
CCC(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1,C32134386_decoy,CP3A4,Decoy,0,-6.46378,-5.82,-1.42,-5.390643754654746
CCCN(CCC)C(=O)[C@H]1CSCN1C(=O)C1CC1,C35197771_decoy,CP3A4,Decoy,0,-7.32421,-6.44,-1.84,-6.053285927578837
CCS(=O)(=O)CCOc1c(C)cc(C=O)cc1C,C37371324_decoy,CP3A4,Decoy,0,-6.32198,-5.87,-2.4,-5.415711742409069
COC(=O)C[C@@H]1CCCCN1C(=O)C[C@@H]1C=CCC1,C38026451_decoy,CP3A4,Decoy,0,-6.707,-6.23,-1.37,-5.405699403474388
CCOC(=O)[C@H]1N=C(COC)C(Br)=C1C,C39567082_decoy,CP3A4,Decoy,0,-5.39718,-6.01,-1.93,-4.078178094901756
CCOC(=O)[C@@H]1N=C(COC)C(Br)=C1C,C39567083_decoy,CP3A4,Decoy,0,-6.22963,-5.52,-3.38,-4.549727673160376
CCN(CC)S(=O)(=O)N(C)Cc1sccc1C,C40039906_decoy,CP3A4,Decoy,0,-7.38034,-5.86,-2.47,-5.477642970529605
CC(C)CS(=O)(=O)CCC(=O)N1C[C@H](C)C[C@H](C)C1,C40539321_decoy,CP3A4,Decoy,0,-6.87671,-7.01,-2.46,-5.923327578493153
Cc1ccccc1OCCN(C)[C@H]1CCS(=O)(=O)C1,C41441207_decoy,CP3A4,Decoy,0,-6.82741,-6.87,-2.12,-5.703039092978191
COC(=O)CCC12CC=CCC1(C(=O)OC)CC=CC2,C45028073_decoy,CP3A4,Decoy,0,-7.04451,-6.78,-1.59,-5.859790165328022
Cc1ccc(CN(C)C(=O)CCC(=O)c2ccccc2)o1,C47466226_decoy,CP3A4,Decoy,0,-5.99905,-8.54,-3.29,-6.018449228604624
CCN(CC(F)(F)F)S(=O)(=O)c1cccc(C#N)c1,C47873191_decoy,CP3A4,Decoy,0,-5.90268,-6.68,-3.52,-5.367658086659798
Cn1cnnc1SCc1ccccc1OC(F)F,C48448049_decoy,CP3A4,Decoy,0,-7.65929,-6.45,-1.6,-9.073062162935988
O=C(OC/C=C/c1ccccc1)[C@@H]1CCS(=O)(=O)C1,C49004521_decoy,CP3A4,Decoy,0,-6.98039,-6.32,-2.85,-4.843914990605331
CCN(CC(=O)N(C)C)c1ccc(C(F)(F)F)cc1C#N,C49024845_decoy,CP3A4,Decoy,0,-5.59506,-6.45,-4.03,-5.324534006867067
CS(=O)(=O)CCSc1ncc(-c2ccccc2)o1,C49494076_decoy,CP3A4,Decoy,0,-6.71201,-6.04,-5.45,-4.764064172590136
O=C1OCCN1CCCCc1nc(CCl)cs1,C49583794_decoy,CP3A4,Decoy,0,-6.68194,-5.35,-1.09,-5.248224763074838
CCOc1ccc(N2CCC(=O)[C@H](C)C2)cc1OCC,C49693442_decoy,CP3A4,Decoy,0,-6.88454,-5.97,-1.64,-5.572584686257299
CCc1ccc([C@H](C#N)N(C)S(=O)(=O)CC)cc1,C49858517_decoy,CP3A4,Decoy,0,-5.92839,-7.11,-4.7,-5.308251889325925
Cc1ncsc1CCOCC(=O)c1ccc(C#N)cc1,C50159540_decoy,CP3A4,Decoy,0,-6.78449,-7.67,-1.78,-5.781984177505339
CCN(C(=O)CN1CCCC[C@H]1C=O)C1=CCCC1,C54237635_decoy,CP3A4,Decoy,0,-6.73251,-6.66,-1.58,-5.60864477830309
CCOC(=O)[C@@H](C)CS(=O)(=O)[C@@H]1CCC[C@H](C)C1,C54688393_decoy,CP3A4,Decoy,0,-7.15507,-6.15,-3.44,-5.67564705174037
CCOC(=O)[C@H](C)CS(=O)(=O)[C@H]1CCC[C@H](C)C1,C54688401_decoy,CP3A4,Decoy,0,-6.83579,-7.32,-1.88,-5.89241291211223
CCCN(CC(=O)OC)C(=O)c1cc(C)ccc1F,C52998755_decoy,CP3A4,Decoy,0,-5.58512,-7.32,-2.2,-5.479036328737946
COCCCN1[C@@H](C)CN(C(=O)CC(C)(C)C)C[C@@H]1C,C62090915_decoy,CP3A4,Decoy,0,-6.92025,-5.7,-1.03,-6.302247147284886
C#CCN(Cc1ccco1)C(=O)COc1ccc(F)cc1,C62898220_decoy,CP3A4,Decoy,0,-5.94573,-5.92,-2.53,-5.220067948304419
Cc1ccc(-c2nc(CN(CC#N)C3CC3)cs2)o1,C63516097_decoy,CP3A4,Decoy,0,-7.58766,-5.88,-1.88,-5.101809419773189
CCS(=O)(=O)N(C)C(=O)CSc1ccc(C)cc1,C63552372_decoy,CP3A4,Decoy,0,-6.88153,-6.32,-2.52,-5.776348259144346
CC(C)CCN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)C1CC1,C63926562_decoy,CP3A4,Decoy,0,-6.88396,-5.66,-1.96,-5.576066204904357
COc1ccc(C(=O)N(C)C2CCCC2)cc1OC(F)F,C47978296_decoy,CP3A4,Decoy,0,-6.25918,-5.93,-4.32,-5.33303263552913
C=CCN(Cc1ccco1)C(=O)c1cnc2ccccc2c1,C65433111_decoy,CP3A4,Decoy,0,-6.31423,-7.41,-2.23,-6.767959877303446
CCN(C(=O)C1(COC)CCC1)[C@H]1CCOC(C)(C)C1,C65492214_decoy,CP3A4,Decoy,0,-6.34263,-6.09,-2.17,-5.753391635837047
C=C(C)CN(CC)S(=O)(=O)N1CCCC[C@@H]1C,C65576042_decoy,CP3A4,Decoy,0,-6.40697,-5.61,-4.38,-4.980826496386895
C#CCN(Cc1ccc(F)cc1)Cc1noc(C2CC2)n1,C65957899_decoy,CP3A4,Decoy,0,-6.82943,-8.01,-2.62,-6.36739407278027
Cc1ccc(CN(C(C)C)S(=O)(=O)N(C)C)s1,C66002050_decoy,CP3A4,Decoy,0,-7.2535,-6.3,-3.7,-5.483767425533223
CSc1nnc(SC[C@H](C#N)CCC#N)s1,C66239148_decoy,CP3A4,Decoy,0,-8.08274,-5.52,-3.12,-6.270933272711613
CC(C)CCN(C(=O)c1cnn(C)c1C(F)F)C1CC1,C66287617_decoy,CP3A4,Decoy,0,-5.88444,-6.84,-3.84,-5.60752917880646
CCCC(=O)N1CSC[C@H]1C(=O)N(C)[C@@H](C)CC,C66291399_decoy,CP3A4,Decoy,0,-6.13889,-6.21,-1.91,-5.344418933445371
CC(C)N(C(=O)CN(C)C[C@@H](C)C#N)c1ccccc1,C66470456_decoy,CP3A4,Decoy,0,-6.40947,-6.09,-2.57,-5.643299501403093
CCN([C@@H](C)COC)S(=O)(=O)C1CCCCC1,C66575565_decoy,CP3A4,Decoy,0,-6.60138,-5.18,-3.22,-4.981184949033414
CCS[C@@H](C(=O)N1CCC(C(=O)OC)CC1)C(C)C,C66591585_decoy,CP3A4,Decoy,0,-7.23627,-5.55,-2.02,-5.718212542195278
CC[C@H](C)N(C)C(=O)c1ccc(N(CC)C(C)C)nc1,C66646263_decoy,CP3A4,Decoy,0,-6.31891,-5.43,-2.51,-5.455523229023718
CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)CSC)C1,C66752373_decoy,CP3A4,Decoy,0,-7.08659,-5.99,-3.3,-5.6795811531975
CCOC(=O)C1CCN(C(=O)[C@@H](C)CSC)CC1,C66815344_decoy,CP3A4,Decoy,0,-6.94015,-5.37,-1.84,-5.535107866113165
CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H](C)CSC,C66832707_decoy,CP3A4,Decoy,0,-7.04769,-4.91,-1.79,-5.305043128808717
Cn1nnc([C@@H](Cl)CC(Cl)(Cl)Cl)n1,C02323028_decoy,CP3A4,Decoy,0,-7.13144,-5.82,-2.85,-4.272142194076011
CCn1c(SCC#N)nc2c(c1=O)SCC2,C05056215_decoy,CP3A4,Decoy,0,-7.27443,-4.85,-3.27,-4.861717358341836
C=C1C(=O)O[C@@H]2[C@@H](OC(=O)CC(C)C)CCC[C@@H]12,C05663117_decoy,CP3A4,Decoy,0,-6.97499,-6.6,-0.82,-5.016571158980216
CS(=O)(=O)O/N=C(\Cl)c1ccccc1,C01607350_decoy,CP3A4,Decoy,0,-6.20898,-6.02,-2.0,-4.4203259301832425
CC(C)(C)S(=O)(=O)c1c(C=O)csc1C=O,C00496308_decoy,CP3A4,Decoy,0,-6.77967,-6.16,-2.06,-5.691337232298434
CCn1ncc(/C=C(\C#N)C(=O)C(C)(C)C)c1C,C06961243_decoy,CP3A4,Decoy,0,-6.18705,-6.0,-3.09,-4.76714211149523
COc1cc(C)c(S(=O)(=O)N(C)C)cc1C,C15525016_decoy,CP3A4,Decoy,0,-5.69651,-5.53,-2.05,-4.516628111322918
Cc1sc2ncnc(N(C)CCC#N)c2c1C,C03252706_decoy,CP3A4,Decoy,0,-6.48035,-5.33,-2.65,-4.574109105768359
CCc1nc2cc(S(=O)(=O)CC)ccc2o1,C08781885_decoy,CP3A4,Decoy,0,-5.87935,-6.92,-0.89,-5.062705124296105
O=[N+]([O-])c1ccc(CN2CCSCC2)s1,C19536781_decoy,CP3A4,Decoy,0,-6.43112,-5.21,-2.83,-4.775203805729367
CCN(CC)c1cc(C)n(CC)c(=O)c1C#N,C19945349_decoy,CP3A4,Decoy,0,-5.45272,-5.55,-2.85,-4.692408590286092
Cc1ccc(C(=O)CSc2nncn2C)s1,C34993830_decoy,CP3A4,Decoy,0,-8.01303,-6.34,-2.18,-7.126877163408665
CC(=O)N(C)C[C@H]1CC(c2ccc(C)cc2)=NO1,C35473896_decoy,CP3A4,Decoy,0,-6.42574,-6.59,-3.64,-4.766596907845682
CC[C@@H]1COCCN1c1c(CCl)c(C)nn1C,C36327280_decoy,CP3A4,Decoy,0,-6.27456,-5.77,-1.82,-4.628315461026533
Cc1cc(C)n(Cc2nc(CCl)cs2)c(=O)n1,C36805481_decoy,CP3A4,Decoy,0,-6.90252,-6.63,-1.43,-5.555234717034373
CC[C@@H]1COCCN1Cc1c(C)nn(C)c1Cl,C37515285_decoy,CP3A4,Decoy,0,-6.26667,-5.74,-1.69,-4.895534640538279
Cc1nn(C)c(N(C)CC(F)(F)F)c1C=O,C37664852_decoy,CP3A4,Decoy,0,-4.59646,-5.39,-3.59,-4.2449363236692434
Cc1onc(-c2ccccc2)c1C(=O)/C=C/N(C)C,C00123981_decoy,CP3A4,Decoy,0,-5.93321,-7.44,-1.54,-4.973817837826611
N#CCCN(c1ncnc2sccc12)C1CC1,C42549639_decoy,CP3A4,Decoy,0,-6.27434,-5.08,-3.17,-4.695514196362769
Cc1csc(S[C@H](C)c2nc(C)no2)n1,C42651103_decoy,CP3A4,Decoy,0,-8.13963,-6.47,-2.87,-4.900575303484053
CCOC1CCN(C(=O)C2(C#N)CCCCC2)CC1,C44386039_decoy,CP3A4,Decoy,0,-6.26696,-6.41,-2.68,-5.167269982711674
CCN(CC#N)S(=O)(=O)c1ccc(C)s1,C44411921_decoy,CP3A4,Decoy,0,-6.53524,-5.36,-2.13,-4.883854432326895
Cc1nc(CN(C)c2nccnc2Cl)cs1,C44611154_decoy,CP3A4,Decoy,0,-7.35527,-5.04,-2.65,-4.489496014996292
CCN(C[C@@H]1CCCO1)C(=O)C1(C#N)CCCC1,C44766287_decoy,CP3A4,Decoy,0,-6.27451,-6.19,-0.64,-4.958253540963028
CN(CC#N)S(=O)(=O)c1c(F)cc(F)cc1F,C45049715_decoy,CP3A4,Decoy,0,-5.92235,-6.9,-2.21,-5.028460978720399
C[C@@H](C#N)N(C)S(=O)(=O)c1ccc(F)c(F)c1,C45143227_decoy,CP3A4,Decoy,0,-5.30385,-6.4,-4.82,-4.788155567152751
Cc1ccc(S(=O)(=O)N(C)[C@@H](C)C#N)cc1,C45143476_decoy,CP3A4,Decoy,0,-5.74971,-6.35,-5.15,-4.810123876197701
Cc1cc(C)cc(OC(=O)[C@@H]2CCS(=O)(=O)C2)c1,C48526186_decoy,CP3A4,Decoy,0,-6.32307,-7.13,-3.52,-4.775585190451275
Cc1cccc(OC(=O)[C@H]2CCS(=O)(=O)C2)c1C,C48526567_decoy,CP3A4,Decoy,0,-6.67145,-7.06,-0.85,-5.082903290062773
Cn1ccnc1CSc1ncc2ccccn12,C48872739_decoy,CP3A4,Decoy,0,-6.55556,-6.78,-3.91,-4.770036045464126
Cc1cccc([C@H](C#N)N(C)S(C)(=O)=O)c1,C49829330_decoy,CP3A4,Decoy,0,-5.82461,-7.52,-1.77,-4.601040475534175
C[C@H](C#N)N1CCN(c2ccc(N(C)C)cc2)CC1,C49847317_decoy,CP3A4,Decoy,0,-6.72121,-5.61,-4.18,-4.9568187230003256
CC(C)N(C(=O)CN1CCOCC1(C)C)C(C)C,C49981326_decoy,CP3A4,Decoy,0,-6.05634,-5.3,-2.27,-5.104220641770374
Cc1nc(Cl)cc(N(CCC#N)C(C)C)n1,C52837042_decoy,CP3A4,Decoy,0,-6.1011,-6.09,-2.8,-4.780673739022602
O=Cc1nccn1Cc1ccc2ncccc2c1,C51003303_decoy,CP3A4,Decoy,0,-6.55268,-8.73,-2.96,-5.008234015399893
COC(=O)[C@@H](C(C)C)N1[C@@H]2CCC[C@H]1CC(=O)C2,C54601199_decoy,CP3A4,Decoy,0,-6.10518,-6.08,-1.57,-4.949180671282928
Cc1ccc(-c2nnc(CCCl)o2)c(C)n1,C55330232_decoy,CP3A4,Decoy,0,-6.58484,-5.62,-0.88,-5.245113444965509
Cc1cccc([C@@H](C#N)C(=O)[C@H]2COCCO2)c1,C55332558_decoy,CP3A4,Decoy,0,-5.93549,-7.83,-2.22,-5.136162198532579
CN(C(C)(C)C#N)S(=O)(=O)c1ccc(F)cc1,C57544273_decoy,CP3A4,Decoy,0,-7.58478,-7.88,-3.93,-8.099460865633963
CCc1nc2cc(Cl)cnc2n1CCCC#N,C57879809_decoy,CP3A4,Decoy,0,-6.5935,-5.76,-2.29,-5.9188941522555725
Cc1nc(SCC(=O)N(C)C)c(C#N)c(C)c1C,C07058799_decoy,CP3A4,Decoy,0,-6.10287,-6.71,-2.72,-5.4484490521180895
Cc1cc(C=C(C#N)C#N)c(C)n1C[C@H]1CCCO1,C59109175_decoy,CP3A4,Decoy,0,-7.12453,-6.15,-1.54,-5.007124484197492
CC[C@@H](CC#N)Sc1nnc2ccccn12,C61406561_decoy,CP3A4,Decoy,0,-5.28724,-6.35,-3.02,-4.507410940540497
Cc1ccc([C@@H](C#N)C(=O)[C@H]2COCCO2)cc1C,C61682068_decoy,CP3A4,Decoy,0,-6.26751,-7.38,-1.26,-5.25981716844152
CCc1nc(N2CCCOCC2)sc1C=O,C61936954_decoy,CP3A4,Decoy,0,-7.37202,-5.74,-1.24,-4.810193490439555
CN(c1cccc(C#N)c1)S(=O)(=O)C(F)F,C61955384_decoy,CP3A4,Decoy,0,-5.18303,-6.25,-2.87,-4.656448799953519
C[C@@H](Br)Cc1ccncc1[N+](=O)[O-],C63044373_decoy,CP3A4,Decoy,0,-5.11121,-5.39,-1.87,-4.026905503493994
CCC[C@H](Br)Cc1nnnn1C,C63045044_decoy,CP3A4,Decoy,0,-5.54305,-4.78,-4.0,-5.714870064178023
CCOC(=O)C1=NC2=NC=C[C@@H](Br)C2=C1,C64033045_decoy,CP3A4,Decoy,0,-6.25692,-6.04,-2.76,-4.508037282643157
Cc1cc(CN(C)Cc2scnc2C)no1,C66565533_decoy,CP3A4,Decoy,0,-6.17053,-6.08,-3.25,-4.83304934944542
O=C(NC(=S)Nc1ccccc1C1CC[NH2+]CC1)c1ccc(-c2ccc(Cl)cc2)o1,C04441221_decoy,CP3A4,Decoy,0,-10.0472,-9.71,-2.88,-8.094929946421251
CCC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2C(N)=O)C1,C05191363_decoy,CP3A4,Decoy,0,-10.7014,-8.25,-4.39,-7.545712459018218
NC(=O)C1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1,C06509373_decoy,CP3A4,Decoy,0,-9.52836,-9.28,-2.12,-8.820132835246673
CC(C)[NH+](CC(N)=O)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2,C08532745_decoy,CP3A4,Decoy,0,-10.2164,-8.32,-3.8,-9.1898257229865
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+](C)Cc1ccc(N2CCCCC2)cc1,C08779819_decoy,CP3A4,Decoy,0,-9.13111,-9.79,-3.48,-7.974142297999498
CC(C)[NH+]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C(N)=O)C1,C09390606_decoy,CP3A4,Decoy,0,-8.61882,-9.42,-3.02,-8.783252278500942
CCC[NH+]1CCc2c(sc(NC(=O)CCCSc3ccc(C)cc3)c2C(N)=O)C1,C09472929_decoy,CP3A4,Decoy,0,-10.437,-8.82,-4.05,-8.28923107324433
O=C(C[NH2+]C(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1,C03429675_decoy,CP3A4,Decoy,0,-8.58812,-11.28,-3.34,-8.818991442897653
NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1,C09530735_decoy,CP3A4,Decoy,0,-9.96154,0.46,-3.69,-3.763296461145737
C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)cc1,C10223559_decoy,CP3A4,Decoy,0,-8.2684,-9.38,-2.11,-8.27267788059642
C[C@@H]([NH2+]CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)cc1,C10223589_decoy,CP3A4,Decoy,0,-8.60211,-9.04,-2.88,-8.901413963976012
NC(=O)c1ccc2c3c1CCC[C@]3(CCCC[NH+]1CC=C(c3ccccc3)CC1)C(=O)N2,C13473720_decoy,CP3A4,Decoy,0,-10.1783,-10.18,-4.05,-9.118210785683448
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1c(O)ccc3ccccc13)N2,C14548347_decoy,CP3A4,Decoy,0,-9.99317,-9.8,-2.12,-8.49960028816195
COc1ccc(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1,C15972191_decoy,CP3A4,Decoy,0,-10.1331,-8.12,-1.31,-8.254942685082836
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc(Br)ccc1O)N2,C20696576_decoy,CP3A4,Decoy,0,-10.9111,-9.45,-3.77,-8.438428526388709
O=C(Nc1ccccc1)c1cc2ccccc2o/c1=[NH+]\NC(=S)Nc1ccccc1,C27519138_decoy,CP3A4,Decoy,0,-9.58251,-9.47,-3.05,-9.079065474449978
CCC[NH+]=c1c(NC(=O)NCC2CCC(C(=O)OCC)CC2)c(O)oc2ccccc12,C28048834_decoy,CP3A4,Decoy,0,-10.4432,-9.2,-2.67,-10.54801511284176
CC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+](C)C,C30880312_decoy,CP3A4,Decoy,0,-9.76024,-8.85,-2.6,-8.400916105357203
COc1cc(Cl)c(C)cc1NC(=O)C[NH+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1,C32542029_decoy,CP3A4,Decoy,0,-8.86532,-8.65,-2.19,-7.18517156786006
COc1cc(Cl)c(C)cc1NC(=O)C[NH+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1,C32542030_decoy,CP3A4,Decoy,0,-8.63524,-8.53,-2.13,-7.9463636909039295
CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1,C33034048_decoy,CP3A4,Decoy,0,-8.97399,-8.62,-4.98,-7.795263650092801
CC[C@H](C)CNC(=O)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3Br)CC2)[NH2+]1,C35375125_decoy,CP3A4,Decoy,0,-9.14888,-9.25,-3.34,-7.817770215176106
Cc1[nH+]cc(CSc2ccccc2/N=C/c2cc(Cl)cc(Cl)c2O)c(CO)c1O,C13586103_decoy,CP3A4,Decoy,0,-9.59482,-8.34,-2.26,-7.91053536101761
COc1ccc(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c(C)cc(C)cc23)cc1,C35828061_decoy,CP3A4,Decoy,0,-10.7353,-8.15,-3.86,-9.14143738227269
C[NH+]1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C(N)=O)C1,C36628992_decoy,CP3A4,Decoy,0,-8.84613,-9.78,-3.78,-9.732302801452857
CC[NH+](CC)CCCNS(=O)(=O)c1c(N)cc(Br)cc1Br,C37062933_decoy,CP3A4,Decoy,0,-8.61326,-6.6,-3.66,-6.163225614395867
COC(=O)c1cc(Br)cc(Br)c1NC(=O)[C@](C)([NH3+])C1CC1,C37769948_decoy,CP3A4,Decoy,0,-8.60374,-6.57,-2.13,-7.104713922137247
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH2+][C@H](C)c1ccccc1Br,C09741035_decoy,CP3A4,Decoy,0,-8.21157,-8.22,-3.38,-7.134564105219764
COc1ccccc1[C@@H]1NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=NC(N)=[NH+]1,C39448843_decoy,CP3A4,Decoy,0,-10.0989,-10.43,-4.62,-8.882745229000827
CCO[C@@H]1C[NH+]([C@@H](CNc2ccccc2O)c2ccc(Cc3ccccc3)cc2)CCN1,C39531368_decoy,CP3A4,Decoy,0,-9.91264,-9.88,-4.97,-9.154838519486676
CC1(C)C[C@H]([NH2+]CC2CCCCC2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12,C12531707_decoy,CP3A4,Decoy,0,-10.6577,-9.42,-3.04,-9.566806452700174
CC1(C)CC(Nc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])CC(C)(C)[NH2+]1,C40627032_decoy,CP3A4,Decoy,0,-8.90633,-9.32,-3.45,-7.293978073291809
CC1(C)CC(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])CC(C)(C)[NH2+]1,C40645248_decoy,CP3A4,Decoy,0,-9.15087,-9.67,-2.55,-8.770949184892203
CCN(c1cccc(C)c1)c1nc[nH+]c(Nc2ccc(Br)cc2F)c1N,C40661922_decoy,CP3A4,Decoy,0,-8.94674,-9.07,-2.49,-8.150770887411253
CC[C@@H](CO)[NH2+]Cc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1,C40739960_decoy,CP3A4,Decoy,0,-8.50315,-7.8,-2.38,-7.407022478191511
C[C@@H](NC(=O)[C@H]1C[NH2+]C[C@@H]1C(=O)N[C@H](C)C1CCCCC1)c1cccc2ccccc12,C43222841_decoy,CP3A4,Decoy,0,-8.6065,-10.26,-1.86,-8.93827468069083
CCCCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)NC3CC3)[C@@H](O)[C@H]1[C@@H]2C,C43548592_decoy,CP3A4,Decoy,0,-10.9491,-8.67,-2.51,-8.51162717715033
Cc1cc(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1,C44728477_decoy,CP3A4,Decoy,0,-10.0252,-10.61,-3.81,-10.632549352503444
COCC[NH2+]Cc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1,C49070617_decoy,CP3A4,Decoy,0,-8.92132,-8.16,-2.68,-7.380358919956543
CC(C)[C@@H](C[NH+](C)C)NS(=O)(=O)c1c(N)cc(Br)cc1Br,C49192993_decoy,CP3A4,Decoy,0,-8.48518,-6.8,-3.75,-6.394059437423645
O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCCC1)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1,C58433996_decoy,CP3A4,Decoy,0,-9.93114,-9.17,-3.54,-10.136891984733223
CCCCn1c(SCc2nc(N)nc(Nc3ccccc3OC)n2)[nH+]c(C)c1C,C58604009_decoy,CP3A4,Decoy,0,-9.15648,-7.86,-2.49,-7.714553211689885
COc1cc(Br)cc2cc(C(N)=O)/c(=[NH+]/NS(=O)(=O)c3ccc(C)cc3)oc12,C59170365_decoy,CP3A4,Decoy,0,-9.49513,-9.6,-2.38,-8.938445969611738
NC(=O)[C@@H]1CCC[NH+]1Cc1cccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)c1,C59935381_decoy,CP3A4,Decoy,0,-10.2229,-9.26,-2.57,-8.383871061641367
CC1=CC(=O)N2[C@@H](N=C(NCCC3=c4ccccc4=[NH+]C3)N[C@H]2c2ccc(C)cc2)N1,C63279466_decoy,CP3A4,Decoy,0,-8.20359,-10.61,-2.28,-8.006545976999535
CN[C@H]1NN=C(SCC(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccc(OC)cc2)S1,C63893108_decoy,CP3A4,Decoy,0,-10.99,-8.65,-3.73,-9.395873628131072
Cc1cnc(CC[NH2+]C[C@H]2CN(c3ccc(F)cc3)N[C@@H]2c2ccccc2Cl)[nH]1,C64044026_decoy,CP3A4,Decoy,0,-8.64253,-8.55,-2.86,-7.626273994796997
O=C(NCCC1=c2ccccc2=[NH+]C1)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1,C64540072_decoy,CP3A4,Decoy,0,-9.33063,-11.43,-1.85,-8.31475789025565
CC[C@@H]([NH2+]CC(=O)Nc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1)c1ccccc1,C66110100_decoy,CP3A4,Decoy,0,-9.32283,-10.24,-3.93,-8.815520224097167
[NH2+]=C(N/N=C/c1ccccc1O)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O,C04017545_decoy,CP3A4,Decoy,0,-10.8775,-9.4,-1.16,-8.130420166754535
CC[NH+](CC)CCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N(C)C,C04781052_decoy,CP3A4,Decoy,0,-8.48948,-8.71,-4.75,-8.064241503967361
Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C,C07241643_decoy,CP3A4,Decoy,0,-9.95756,-9.4,-2.03,-7.994094324846422
COc1ccc(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2ccc(C)cc23)cc1,C08995772_decoy,CP3A4,Decoy,0,-9.72144,-9.47,-3.25,-8.675647633922171
CCc1ccccc1Nc1nc(N)nc(C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)n1,C09223048_decoy,CP3A4,Decoy,0,-9.37548,-4.51,-1.52,-5.828682944430709
CCCC/[NH+]=C/[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O,C12657975_decoy,CP3A4,Decoy,0,-10.4347,-10.16,-2.61,-8.92526997095318
CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1,C13006213_decoy,CP3A4,Decoy,0,-8.81099,-8.7,-3.56,-8.128170551662054
C[C@@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21,C13128580_decoy,CP3A4,Decoy,0,-9.80561,-9.23,-2.04,-8.253064795134822
Cc1ccc(-n2cc(C[NH2+]Cc3ccc(S(N)(=O)=O)cc3)c(-c3cccc(C)c3)n2)cc1,C15079946_decoy,CP3A4,Decoy,0,-7.41858,6.27,-4.35,-0.52013623939048
COc1ccc(NC(=O)[C@H]2C[C@@H](CCSC)[NH2+][C@@]23C(=O)Nc2ccc(C)cc23)cc1,C15971860_decoy,CP3A4,Decoy,0,-9.46607,-7.89,-1.84,-8.023144897291258
CCOc1ccc(NC(=O)c2c(NC(=O)C[NH2+]C[C@H]3CCCO3)sc3c2CCC3)cc1,C16193290_decoy,CP3A4,Decoy,0,-8.80597,-8.13,-2.11,-9.740194558336771
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC)c1O)N2,C20694761_decoy,CP3A4,Decoy,0,-9.69989,-8.46,-3.5,-7.992157262610636
Cc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c(Br)c1,C32542144_decoy,CP3A4,Decoy,0,-8.92302,-8.45,-2.84,-7.607212559861314
C[NH+](C)CCNc1nc(-c2ccc(Cl)cc2)c2c(N)n(-c3cccc(F)c3)nc2n1,C35577239_decoy,CP3A4,Decoy,0,-8.27009,-8.77,-2.62,-7.485844735228268
COc1ccc([C@@H]2NN(c3ccccc3)C[C@H]2C[NH2+]CCSc2cnn[nH]2)c(F)c1,C39479189_decoy,CP3A4,Decoy,0,-10.2171,-8.2,-1.99,-8.321343407351174
Cc1ccc([C@@H](CNS(=O)(=O)C(C)C)N2CC[NH2+][C@H](c3ccccc3O)C2)cc1,C39531564_decoy,CP3A4,Decoy,0,-9.84204,-10.62,-2.85,-8.956078385931303
CS[C@H]1C[NH+]([C@@H](CNO)c2ccc(S(=O)(=O)Oc3ccccc3)cc2)CCN1,C39534278_decoy,CP3A4,Decoy,0,-9.67603,-7.48,-3.85,-7.813606105000796
O=C(NCCc1c[nH]c2ccccc12)[C@H]1CN(C(=O)c2c(F)cccc2F)CC12CC[NH2+]CC2,C39597588_decoy,CP3A4,Decoy,0,-9.10526,20.19,-2.14,5.198986310142825
C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2,C39631587_decoy,CP3A4,Decoy,0,-10.1415,-9.46,-1.76,-9.59276808631582
Cc1ccc(F)c(C(=O)N2C[C@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)c1F,C39631639_decoy,CP3A4,Decoy,0,-9.50356,-9.04,-3.23,-8.954867326722907
Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)N[C@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)c1F,C39631646_decoy,CP3A4,Decoy,0,-9.99987,-9.08,-5.36,-9.117749163974896
Cc1ccsc1C(=O)N1C[C@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C2(CC[NH2+]CC2)C1,C39632093_decoy,CP3A4,Decoy,0,-9.95823,-8.53,-1.86,-8.596144021652401
O=C(NCCNc1ccccc1)[C@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2,C39655254_decoy,CP3A4,Decoy,0,-10.1864,42.37,-1.42,13.789298223036026
Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CN(C(=O)[C@@H]4COc5ccccc5O4)CC34CC[NH2+]CC4)c2c1,C39656103_decoy,CP3A4,Decoy,0,-9.8619,-11.79,-2.51,-10.038235856183444
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NCc2cc3ccccc3[nH]2)C2(CC[NH2+]CC2)C1,C39671545_decoy,CP3A4,Decoy,0,-10.0367,-10.59,-3.25,-9.09074051850625
Cc1cccc2c(CCNC(=O)[C@H]3CN(C(=O)c4ccccc4)CC34CC[NH2+]CC4)c[nH]c12,C39684114_decoy,CP3A4,Decoy,0,-10.4351,-10.82,-4.74,-9.019622911354308
Cc1cccc2c(CCNC(=O)[C@@H]3CN(C(=O)C4CCC4)CC34CC[NH2+]CC4)c[nH]c12,C39684119_decoy,CP3A4,Decoy,0,-9.48281,-9.43,-3.08,-8.184221816907767
O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=[NH+]CCN2)cc1,C40401639_decoy,CP3A4,Decoy,0,-9.19321,-9.12,-4.85,-7.561525894663895
O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=[NH+]CCCN2)cc1,C40893434_decoy,CP3A4,Decoy,0,-10.6608,-9.79,-1.61,-9.214053419272073
O=C(N[C@H]1CCCc2ccccc21)[C@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1OCc1ccccc1,C43223205_decoy,CP3A4,Decoy,0,-9.24912,-10.12,-1.32,-10.466300027892508
CC1(C)C[C@H]([NH2+]C2CCC2)[C@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12,C43547733_decoy,CP3A4,Decoy,0,-10.2267,-8.53,-2.95,-10.500712499154096
C=CCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NCCOC)[C@@H](O)[C@H]1[C@@H]2C,C43548239_decoy,CP3A4,Decoy,0,-10.2925,-8.23,-4.46,-8.949861906372567
Cc1cc(C)c2c(N)c(C(=O)OCC(=O)Nc3c(C(C)C)cccc3C(C)C)sc2[nH+]1,C14151833_decoy,CP3A4,Decoy,0,-9.44182,-9.4,-2.24,-9.011503604465714
O=C(NCCNc1ncc(Cl)cc1Cl)NC[C@@H](c1cccs1)[NH+]1CCCC1,C59264562_decoy,CP3A4,Decoy,0,-9.67623,-7.76,-3.45,-7.719777150044689
N#Cc1c(NC(=O)C[NH+]2CCCC[C@@H]2CNC(=O)Nc2ccccc2)sc2c1CCCC2,C59402944_decoy,CP3A4,Decoy,0,-8.95767,-10.39,-3.62,-7.919641756642901
C[C@@H]1C[C@@H]1c1ccc(C[NH+](CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C2CC2)o1,C59403275_decoy,CP3A4,Decoy,0,-10.05,-7.96,-3.85,-8.026622069039297
CC(C)(C)[NH2+]CC(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1,C59435191_decoy,CP3A4,Decoy,0,-9.72866,-6.8,-2.07,-7.335644434182023
O=C(C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1,C59447194_decoy,CP3A4,Decoy,0,-7.22738,-7.5,-3.56,-7.130757036026718
CCc1oc2ccccc2c1/C=C/C(=O)Nc1ccccc1C[NH+]1CCC[C@@H](C(N)=O)C1,C60331551_decoy,CP3A4,Decoy,0,-8.86698,-10.34,-4.14,-8.532741622207293
C[C@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)NC(=O)NC(C)(C)C,C39796079_decoy,CP3A4,Decoy,0,-8.5096,-9.08,-2.25,-8.506440863328214
CS(=O)(=O)N[C@H]1Nc2ccc(C(=O)NCCC3=c4cc(F)ccc4=[NH+]C3)cc2S1,C63281127_decoy,CP3A4,Decoy,0,-9.01132,-9.89,-2.15,-7.714748220737448
Cc1[nH+]c(SCC(=O)N[C@H]2N=C(c3ccccc3)CS2)[nH]c1Cc1ccc(O)cc1,C63526767_decoy,CP3A4,Decoy,0,-10.149,-9.3,-3.48,-8.243305944617394
COc1ccccc1[C@H]1N=C(NCCC2=c3ccccc3=[NH+]C2)N[C@@H]2N[C@@H](C)CC(=O)N21,C63633453_decoy,CP3A4,Decoy,0,-8.53665,-9.71,-3.75,-7.710327992262172
COc1ccc([C@@H]2NNS[C@@H]2C(=O)NCCC2=c3cc(Cl)ccc3=[NH+]C2)cc1,C63818159_decoy,CP3A4,Decoy,0,-9.61298,-8.62,-2.9,-8.803102593957217
Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)N[C@@H]3NN[C@H](CC(C)C)S3)CC1=O)C[NH+]=2,C63941179_decoy,CP3A4,Decoy,0,-8.5425,-8.98,-1.7,-7.661810948052341
Cc1ccc2c(c1)=C(CCN1C[C@@H](C(=O)N[C@@H]3NN[C@H](C(C)C)S3)CC1=O)C[NH+]=2,C63941190_decoy,CP3A4,Decoy,0,-8.45399,-9.9,-2.65,-7.315839862840604
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)CC1=c2ccccc2=[NH+]C1,C64042835_decoy,CP3A4,Decoy,0,-9.20436,-9.64,-3.63,-11.397674336171203
NC(=O)N[C@H](CC(=O)N1CC=C(C2=c3ccccc3=[NH+]C2)CC1)c1ccccc1Cl,C64182124_decoy,CP3A4,Decoy,0,-9.90914,-9.54,-3.71,-8.952825966313998
CC1=C(C(=O)NC[C@@H](C2=c3ccccc3=[NH+]C2)c2ccccc2)NN(c2ccccc2)N1,C64338180_decoy,CP3A4,Decoy,0,-9.68469,-10.37,-2.84,-10.269885698319124
C=C1C=C([O-])N2C(=NC(NCCC3=c4cc(OC)ccc4=[NH+]C3)=[NH+][C@H]2c2ccccc2)N1,C64480063_decoy,CP3A4,Decoy,0,-7.43089,-10.99,-3.05,-7.293832938394895
C[C@H]1c2c(O)cc(O)cc2OC(=O)[C@H]1CC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1,C64600476_decoy,CP3A4,Decoy,0,-9.27139,-10.53,-2.55,-7.723802147834896
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[NH2+]CCCCn1ccc(=O)c(O)c1C)O2,C03975702_decoy,CP3A4,Decoy,0,-8.15919,-8.86,-1.24,-8.673761631743242
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1,C01825331_decoy,CP3A4,Decoy,0,-9.18441,-9.95,-4.39,-7.9623506305186496
CCC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CC[C@H](C)C2,C04554387_decoy,CP3A4,Decoy,0,-8.87028,-7.91,-3.52,-7.894623892068869
CCOc1ccc(NC(=O)c2c(NC(=O)C[NH2+]C(C)C)sc3c2CC[C@@H](C)C3)cc1,C04554388_decoy,CP3A4,Decoy,0,-9.637,-8.46,-4.84,-8.685804994792067
C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+](C)Cc1ccc(Br)cc1,C03540539_decoy,CP3A4,Decoy,0,-9.53733,-7.45,-1.58,-7.742223560094052
Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1,C06589943_decoy,CP3A4,Decoy,0,-8.76549,-10.69,-3.43,-7.698771231606924
Cc1cc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c(C)n1CC(C)C,C06683720_decoy,CP3A4,Decoy,0,-9.8717,-8.73,-3.88,-8.068013159014491
Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCC(c3nc4ccccc4o3)CC2)n1,C07990451_decoy,CP3A4,Decoy,0,-8.33027,-11.59,-0.88,-7.906604677237652
[NH2+]=C(Nc1ccc2c(c1)OCCO2)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1,C00809838_decoy,CP3A4,Decoy,0,-8.2838,-10.17,-2.88,-7.195693972340209
CCCNC(=O)C[NH+]1CCN(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)CC1,C09336953_decoy,CP3A4,Decoy,0,-9.88669,-9.34,-4.05,-7.491079760342811
CCc1oc2ccccc2c1C[NH+](C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2,C10109397_decoy,CP3A4,Decoy,0,-8.80755,-9.18,-1.46,-8.495665572730266
CCC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)ccc2O3)cc1,C12293774_decoy,CP3A4,Decoy,0,-11.0383,-10.3,-2.25,-9.52450582510242
CCC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)ccc2O3)cc1,C12293778_decoy,CP3A4,Decoy,0,-10.9335,-10.32,-2.66,-10.327828620593404
COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCc2cc(O)c(OC)cc2[C@H]1C,C12660542_decoy,CP3A4,Decoy,0,-8.64818,-9.2,-1.75,-8.452261630772707
CC1(C)CC(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC(C)(C)[NH2+]1,C12765709_decoy,CP3A4,Decoy,0,-8.93113,-10.21,-4.43,-8.237571523988453
CC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)Nc1cccc(Br)c1,C14922550_decoy,CP3A4,Decoy,0,-8.76218,-8.45,-1.9,-8.92493246568111
NC(=O)Cn1cc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)c2ccccc21,C14981033_decoy,CP3A4,Decoy,0,-8.6416,-4.68,-1.24,-4.205944980070099
CCN1C[C@@H](C[NH+](C)Cc2nc(N)nc(Nc3ccccc3C)n2)Oc2ccccc21,C32797334_decoy,CP3A4,Decoy,0,-9.69668,-9.96,-2.3,-9.71371321181556
CCC[NH+]1CCc2c(sc(NC(=O)c3c(OCC)ccc4ccccc34)c2C(N)=O)C1,C36629357_decoy,CP3A4,Decoy,0,-8.70719,-8.49,-4.31,-8.321247805141075
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1,C08739482_decoy,CP3A4,Decoy,0,-8.47311,-10.2,-2.64,-7.028185975189169
C[C@@H]1O[C@@H](c2ccccc2NS(C)(=O)=O)N[C@H]1C[NH+](C)Cc1c[nH]c2ccccc12,C39532691_decoy,CP3A4,Decoy,0,-8.57019,-8.49,-2.63,-8.249027987727091
C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2,C39631583_decoy,CP3A4,Decoy,0,-9.89196,-9.24,-3.14,-8.704346334159819
C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(C(=O)c2csc3ccccc23)CC12CC[NH2+]CC2,C39631945_decoy,CP3A4,Decoy,0,-10.7853,-8.57,-2.86,-8.756951169251074
Cc1ccsc1C(=O)N1C[C@H](C(=O)N[C@H](C)CCCC(C)(C)O)C2(CC[NH2+]CC2)C1,C39632097_decoy,CP3A4,Decoy,0,-10.3699,-7.96,-4.24,-8.323150528011432
O=C(NCCNc1ccccc1)[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2,C39655252_decoy,CP3A4,Decoy,0,-9.78138,22.15,-3.22,4.555754742172089
Cc1ccc(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccc(C)cc34)C3(CC[NH2+]CC3)C2)cc1,C39655746_decoy,CP3A4,Decoy,0,-9.85803,-12.57,-3.13,-9.11372826798834
Cc1[nH]c2ccccc2c1CCNC(=O)[C@H]1CN(C(=O)c2ccccc2)CC12CC[NH2+]CC2,C39673991_decoy,CP3A4,Decoy,0,-8.58346,-10.03,-3.58,-8.242612112680114
Cc1cccc(C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)c1,C39684056_decoy,CP3A4,Decoy,0,-9.78912,-11.6,-3.33,-9.620760390852851
CC[C@H](C)C(=O)N1C[C@H](C(=O)NCCc2c[nH]c3c(C)cccc23)C2(CC[NH2+]CC2)C1,C39684110_decoy,CP3A4,Decoy,0,-9.06821,-10.23,-2.45,-9.376840506143562
Cc1cccc2c(CCNC(=O)[C@@H]3CN(C(=O)c4ccccc4)CC34CC[NH2+]CC4)c[nH]c12,C39684113_decoy,CP3A4,Decoy,0,-9.62777,-10.44,-3.04,-8.935991578196143
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@H]1NN[C@@H](c2ccc(F)cc2)[NH+]1CCC(=O)[O-],C39709385_decoy,CP3A4,Decoy,0,-8.5866,-10.41,-2.41,-8.627785787211055
C[C@H](c1ccc(S(N)(=O)=O)cc1)[NH+](C)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2,C39972236_decoy,CP3A4,Decoy,0,-8.2978,-10.04,-1.41,-7.557821121091139
Cc1occc1C(=O)Nc1cc(NC(=O)NC[C@H](c2cccs2)[NH+](C)C)ccc1F,C40105590_decoy,CP3A4,Decoy,0,-8.4571,-9.17,-3.83,-7.541246605248166
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2[NH2+]Cc1cccn1C,C35442598_decoy,CP3A4,Decoy,0,-9.58087,-7.65,-2.32,-8.528013484192403
CC(C)[NH2+][C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]12CCC(=O)NCCN1CCOCC1,C43547735_decoy,CP3A4,Decoy,0,-10.2171,-8.37,-2.37,-9.187945447033044
CNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]1[C@@H]2C,C43548355_decoy,CP3A4,Decoy,0,-10.9188,-9.18,-1.82,-7.715922072372047
CCCCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NCCOC)[C@H](O)[C@H]1[C@@H]2C,C43548604_decoy,CP3A4,Decoy,0,-10.0575,-7.94,-1.96,-7.973378568257878
CN1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]23CCC(=O)NCc2cccnc2)CC1,C44681614_decoy,CP3A4,Decoy,0,-10.2825,-8.91,-1.93,-8.73703650058185
O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCCC1)Nc1cccc(NC(=O)c2cccs2)c1,C58167343_decoy,CP3A4,Decoy,0,-10.0307,-8.89,-2.7,-8.283065441728859
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCC[NH+](CCC#N)C3)c2C(N)=O)C1,C62039398_decoy,CP3A4,Decoy,0,-10.0874,-8.66,-3.61,-8.990477098340005
Cc1cc(C(=O)C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c(C)n1C1CCCCC1,C62659810_decoy,CP3A4,Decoy,0,-9.75534,-8.72,-1.78,-8.419797972690649
O=C1N=C(NNC(=S)NCc2ccccc2)[NH+]=C2c3ccccc3CC3(CCCCC3)[C@@H]12,C63225536_decoy,CP3A4,Decoy,0,-10.4662,-11.43,-2.32,-8.87985539575944
CC(=O)Nc1ccc(NC(=O)CCNC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3C2)cc1,C63271398_decoy,CP3A4,Decoy,0,-8.5904,-9.66,-3.18,-7.474022631089195
O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCCC1=c2cc(Cl)ccc2=[NH+]C1,C63386722_decoy,CP3A4,Decoy,0,-8.91293,-4.09,-0.97,-4.015184701145269
O=C(NCCC1=c2ccccc2=[NH+]C1)C1=C2N[C@H](NC(=O)c3ccccc3)S[C@@H]2CC1,C63690780_decoy,CP3A4,Decoy,0,-9.06631,-9.88,-3.72,-9.252307300312456
Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)N[C@@H]3NN[C@H](C(C)C)S3)CC1=O)C[NH+]=2,C63941187_decoy,CP3A4,Decoy,0,-8.93047,-9.5,-1.41,-7.903145771098909
NC(=O)[C@H]1CN(CC(=O)NC[C@@H](C2=c3ccccc3=[NH+]C2)c2ccccc2)c2ccccc21,C63959808_decoy,CP3A4,Decoy,0,-9.59111,-10.13,-3.58,-8.441363051223481
O=C(CCCNC(=O)N1CC(O)=Nc2ccccc21)NCCC1=c2ccccc2=[NH+]C1,C63385751_decoy,CP3A4,Decoy,0,-8.01883,-9.71,-2.27,-6.830302109461276
O=C(CCC1=N[C@H](NC(=O)Nc2ccccc2)SC1)NCCC1=c2ccccc2=[NH+]C1,C64409162_decoy,CP3A4,Decoy,0,-8.01032,-10.43,-2.92,-7.790296277562104
O=C(CS[C@H]1NN=C(NC2CCCCC2)S1)NCCC1=c2ccccc2=[NH+]C1,C64713441_decoy,CP3A4,Decoy,0,-9.80135,-8.55,-1.46,-9.115873223852082
COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1,C08719363_decoy,CP3A4,Decoy,0,-9.36038,-9.11,-4.78,-8.23997533612497
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccsc2)[NH+]2CCCCCC2)c1,C08894153_decoy,CP3A4,Decoy,0,-10.4861,-8.23,-3.45,-8.28988962229077
CCc1ccccc1Nc1nc(N)nc(C[NH+]2CCC[C@H]2c2nc3ccccc3s2)n1,C09223049_decoy,CP3A4,Decoy,0,-9.88727,14.5,-2.6,1.9406697138339983
CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O,C12657978_decoy,CP3A4,Decoy,0,-9.94148,-10.13,-4.29,-9.027962840462502
Cc1cc(S(N)(=O)=O)cc(NC(=O)C[NH+](C)C[C@H]2COc3ccccc3O2)c1C,C12934469_decoy,CP3A4,Decoy,0,-10.2758,-9.74,-1.48,-8.886777870587098
CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1,C13006214_decoy,CP3A4,Decoy,0,-9.14898,-8.79,-1.78,-8.648067706532082
Cc1cc(C)c(NC(=O)CNC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)c(C)c1,C16636912_decoy,CP3A4,Decoy,0,-8.81133,-9.55,-3.18,-9.202553711486416
NC(=O)c1c(NC(=O)C[NH+]2CCN(Cc3ccc(Cl)s3)CC2)sc2c1CCC2,C23083248_decoy,CP3A4,Decoy,0,-9.98477,-8.36,-1.76,-8.38947451002219
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(Cc2ccc(Cl)s2)CC1,C23357348_decoy,CP3A4,Decoy,0,-11.0697,-9.07,-2.93,-11.542727332328615
Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC[NH2+]CC2)c(C)c1,C33033809_decoy,CP3A4,Decoy,0,-9.51492,-9.12,-3.73,-9.510915498774368
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCC(C)C)c2)cc1C,C33121258_decoy,CP3A4,Decoy,0,-9.21155,-9.91,-2.98,-8.716565328744364
CSCC[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH+]c[nH]c12,C24986830_decoy,CP3A4,Decoy,0,-11.3723,-8.86,-4.85,-9.221437064741597
CCC[NH+]1CCc2c(sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C(N)=O)C1,C36628748_decoy,CP3A4,Decoy,0,-9.30432,-8.75,-4.73,-8.425779763395104
C[NH+](C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(Cc3ccccc3)nc2n1,C37359553_decoy,CP3A4,Decoy,0,-8.2702,-8.91,-4.2,-7.513975640869307
Cc1cccc(C)c1NC(=O)C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,C09684332_decoy,CP3A4,Decoy,0,-8.80987,-8.91,-2.33,-11.007499280178047
CS[C@@H]1C[NH+]([C@@H](CNc2ccccc2O)c2ccc(S(=O)(=O)C(C)C)cc2)CCN1,C39534484_decoy,CP3A4,Decoy,0,-10.5642,-8.27,-2.8,-8.402545381388803
O=C(NCCc1c[nH]c2ccccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC[NH2+]CC2,C39597678_decoy,CP3A4,Decoy,0,-8.35819,-6.36,-3.37,-5.001070487706871
Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)cc1,C39631120_decoy,CP3A4,Decoy,0,-10.406,-8.87,-1.98,-9.064505634942869
CCc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)cc1,C39631368_decoy,CP3A4,Decoy,0,-9.56791,-9.3,-2.17,-9.042510400045364
CCOc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)cc1,C39631377_decoy,CP3A4,Decoy,0,-9.11682,-8.98,-1.59,-8.834115422155815
C[C@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2,C39631589_decoy,CP3A4,Decoy,0,-10.3001,-8.4,-2.77,-9.528709705646872
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCCNc3ccccc3)C3(CC[NH2+]CC3)C2)cc1,C39655183_decoy,CP3A4,Decoy,0,-9.7146,-10.03,-2.06,-9.099427145920838
Cc1cccc(C(=O)N2C[C@H](C(=O)NCCNc3ccccc3)C3(CC[NH2+]CC3)C2)c1,C39655198_decoy,CP3A4,Decoy,0,-9.25075,-9.69,-3.27,-8.637552130556314
CC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(C)cc23)C2(CC[NH2+]CC2)C1,C39655911_decoy,CP3A4,Decoy,0,-9.82209,-10.12,-3.66,-8.811593982906606
CSCCC(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(C)cc23)C2(CC[NH2+]CC2)C1,C39656030_decoy,CP3A4,Decoy,0,-10.2161,-9.66,-3.42,-9.119932993370506
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCc2cc3ccccc3[nH]2)C2(CC[NH2+]CC2)C1,C39671546_decoy,CP3A4,Decoy,0,-10.2057,-9.0,-2.21,-9.067828377137802
Cc1cccc(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)c1,C39684055_decoy,CP3A4,Decoy,0,-9.17595,-11.69,-2.51,-9.153099746257816
CC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3c(C)cccc23)C2(CC[NH2+]CC2)C1,C39684112_decoy,CP3A4,Decoy,0,-9.03228,-10.35,-2.91,-8.439922086456479
Cc1cccc2c(CCNC(=O)[C@H]3CN(C(=O)c4cccn4C)CC34CC[NH2+]CC4)c[nH]c12,C39684158_decoy,CP3A4,Decoy,0,-9.43583,-10.54,-1.99,-8.496758949792628
CSCCC(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3c(C)cccc23)C2(CC[NH2+]CC2)C1,C39684163_decoy,CP3A4,Decoy,0,-10.5134,-7.98,-3.31,-8.271351182619929
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1NN[C@H](c2ccc(C)cc2)[NH+]1CC(=O)[O-],C39709363_decoy,CP3A4,Decoy,0,-8.38778,-10.8,-2.86,-8.251878515090366
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1NN[C@@H](c2ccc(C)cc2)[NH+]1CC(=O)[O-],C39709365_decoy,CP3A4,Decoy,0,-7.72386,-8.84,-2.14,-7.736306683196508
CC(C)CN1C(S[C@H](C)C(=O)C2=c3ccccc3=[NH+][C@H]2C)=NN[C@@H]1CCC(N)=O,C39730824_decoy,CP3A4,Decoy,0,-7.9635,-8.51,-2.56,-7.180362322081487
NC(=O)[C@H]1CCC[NH+]1Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1,C40157924_decoy,CP3A4,Decoy,0,-9.37043,-10.39,-3.37,-8.257343899236416
CN(C)C(=[NH2+])c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1,C40914612_decoy,CP3A4,Decoy,0,-12.4852,-9.96,-3.43,-10.477562524524116
C[NH2+][C@@](C)(CCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(N)=O,C50441528_decoy,CP3A4,Decoy,0,-7.96266,-6.76,-2.84,-6.318456040806613
CC(=O)Nc1ccc(OC[C@H](O)C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1,C29699391_decoy,CP3A4,Decoy,0,-10.2069,-7.56,-3.81,-7.829769439492533
COc1ccc(C(=O)NNC(=O)C2=CC3=[NH+][C@H](C4CC4)C[C@H](C(F)(F)F)N3N2)cc1,C36627302_decoy,CP3A4,Decoy,0,-8.57951,-8.13,-2.52,-7.543137225954504
COc1ccc(C(=O)NNC(=O)C2=CC3=[NH+][C@@H](C4CC4)C[C@@H](C(F)(F)F)N3N2)cc1,C36627299_decoy,CP3A4,Decoy,0,-8.11007,-9.36,-2.34,-6.621883458499233
C[NH+]1CCN(c2ccccc2NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1,C59875604_decoy,CP3A4,Decoy,0,-9.30795,-7.62,-3.74,-8.158649790441887
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCC[NH+](CCC#N)C3)c2C(N)=O)C1,C62039397_decoy,CP3A4,Decoy,0,-11.4579,-8.57,-5.68,-8.644728278830662
CC(C)CNC(=O)NC(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1,C39760491_decoy,CP3A4,Decoy,0,-8.21303,-8.66,-0.81,-7.608948825407839
O=C(CC[C@@H]1NC(=O)NC1=O)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl,C63133519_decoy,CP3A4,Decoy,0,-10.0125,-10.4,-2.03,-9.448003640411802
CC(C)CNC(=O)NC(=O)[C@@H](C)S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1,C39795911_decoy,CP3A4,Decoy,0,-9.81277,-8.99,-1.51,-9.066713747531336
CS(=O)(=O)N[C@@H]1Nc2ccc(C(=O)NCCC3=c4ccccc4=[NH+]C3)cc2S1,C63280856_decoy,CP3A4,Decoy,0,-8.70148,-9.4,-3.07,-8.450694610875441
C=CCN1[C@@H](SCC(=O)NCc2ccccc2)NN[C@@H]1CC1=c2ccccc2=[NH+]C1,C63289610_decoy,CP3A4,Decoy,0,-9.189,-8.74,-2.62,-7.42093092293128
CC(C)(C)[C@H]1NN[C@@H](NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(F)ccc4=[NH+]C3)C2)S1,C63557233_decoy,CP3A4,Decoy,0,-9.19006,-9.45,-2.91,-7.908528487423411
C=C1C=C([O-])N2C(=NC(NCCC3=c4ccccc4=[NH+]C3)=[NH+][C@H]2c2ccccc2OC)N1,C64479942_decoy,CP3A4,Decoy,0,-8.28398,-8.32,-2.68,-7.489255874163663
COc1ccc2c(c1)=C(CCNC(=O)c1ccccc1NC(=O)[C@H]1NSc3ccccc31)C[NH+]=2,C64540121_decoy,CP3A4,Decoy,0,-8.92398,-6.92,-2.14,-7.471164463826348
C[C@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@H]1C(=O)NCC(C)(C)CO,C64636264_decoy,CP3A4,Decoy,0,-9.17612,-9.29,-3.92,-7.662766749694861
O=C(C[NH+]1[C@@H]2CC[C@H]1CC(NC(=O)NC1CCCCC1)C2)Nc1ccccc1[N+](=O)[O-],C04908263_decoy,CP3A4,Decoy,0,-8.99084,-10.4,-2.47,-9.727850435334837
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1,C09576931_decoy,CP3A4,Decoy,0,-9.64272,-10.14,-2.07,-8.583202247396695
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c1,C10188281_decoy,CP3A4,Decoy,0,-10.2271,-8.9,-2.19,-8.7461906213988
O=C(C[NH+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1ccccc1[N+](=O)[O-],C12643987_decoy,CP3A4,Decoy,0,-8.62409,-9.49,-3.11,-7.914907323482282
CC[NH+](CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1Cl,C15128861_decoy,CP3A4,Decoy,0,-9.04799,-8.64,-4.44,-7.97069626235792
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C[NH+]12)Nc1ccccc1,C15708063_decoy,CP3A4,Decoy,0,-9.5762,-10.86,-1.83,-9.359921266937278
COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)C[NH2+]Cc2ccco2)sc2c1CCC2,C15946678_decoy,CP3A4,Decoy,0,-10.0752,-8.87,-2.82,-9.154035785180202
CC(=O)N1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCCN2CCOCC2)CC1,C20464601_decoy,CP3A4,Decoy,0,-11.4643,-9.44,-2.39,-11.668960503608035
C[NH+](CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(F)cc1,C20465785_decoy,CP3A4,Decoy,0,-8.71807,-8.19,-4.27,-7.68371404028765
CCCn1c(N)c(C(=O)C[NH+](CC)Cc2ccc(Br)s2)c(=O)[nH]c1=O,C20814971_decoy,CP3A4,Decoy,0,-7.24637,-7.72,-2.01,-6.989012568688285
COc1ccc(CCC(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2[nH+]c[nH]c23)cc1,C13570969_decoy1,CP3A4,Decoy,0,-9.23528,-9.65,,-8.363896471004907
COc1ccccc1-c1nc(NCC[NH+](C)C)nc2nn(Cc3ccccc3)c(N)c12,C37358864_decoy,CP3A4,Decoy,0,-8.68615,-9.13,-2.0,-8.171505328324535
Cc1cccc(C)c1NC(=O)C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,C09684335_decoy,CP3A4,Decoy,0,-8.21719,-10.37,-3.74,-9.507854454644274
O=C(C[C@H]1NC(=O)NC1=O)NCCc1cn(CC[NH+]2CCCCCC2)c2ccccc12,C39262027_decoy,CP3A4,Decoy,0,-9.07539,-9.43,-2.91,-8.025453632366839
CCCCN1C(=O)[C@@H](C(=O)N[C@H]2C(=O)[NH+]=c3ccccc3=C2O)[C@@H](O)c2ccccc21,C39550188_decoy,CP3A4,Decoy,0,-9.0708,-10.06,-2.76,-8.09246497746987
O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CN(C(=O)C2CCOCC2)CC12CC[NH2+]CC2,C39597969_decoy,CP3A4,Decoy,0,-9.04661,-8.45,-3.0,-9.40199870945664
NC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)COC(=O)C1=c2ccccc2=[NH+]C(=O)C1,C39611100_decoy,CP3A4,Decoy,0,-8.51357,-9.66,-1.39,-8.31853998798152
NC(=O)[C@H]1C2=C(CCCC2)S[C@H]1NC(=O)COC(=O)C1=c2ccccc2=[NH+]C(=O)C1,C39611103_decoy,CP3A4,Decoy,0,-8.85677,-9.02,-2.55,-8.271646017530799
Cc1cc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C3(CC[NH2+]CC3)C2)c(C(F)(F)F)o1,C39631919_decoy,CP3A4,Decoy,0,-9.86967,-8.03,-2.68,-8.496430022910406
CCOc1ccc(C(=O)N2C[C@@H](C(=O)NCCNc3ccccc3)C3(CC[NH2+]CC3)C2)cc1,C39655288_decoy,CP3A4,Decoy,0,-9.09827,-8.52,-2.51,-8.276664902219494
CN(C)c1cccc(C(=O)N2C[C@@H](C(=O)NCCNc3ccccc3)C3(CC[NH2+]CC3)C2)c1,C39655469_decoy,CP3A4,Decoy,0,-8.96555,-8.69,-1.87,-8.38267500076635
CC1=C([C@H](C)NC(=O)[C@@H]2CN(C(=O)C3=C(C)ON[C@@H]3c3ccccc3)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674538_decoy,CP3A4,Decoy,0,-10.4239,-10.22,-3.49,-9.528195709061938
CCCC[C@H](C)C(=O)N1C[C@@H](C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C2(CC[NH2+]CC2)C1,C39685857_decoy,CP3A4,Decoy,0,-9.12115,-8.92,-4.62,-9.316210062471278
CCOc1cccc(C(=O)N2C[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C3(CC[NH2+]CC3)C2)c1,C39685890_decoy,CP3A4,Decoy,0,-9.81274,-8.63,-4.17,-9.210250093160036
CCC(CC)C(=O)N1C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C2(CC[NH2+]CC2)C1,C39693455_decoy,CP3A4,Decoy,0,-8.91269,-8.15,-1.58,-8.693195689254424
CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CN(C(=O)[C@H]2CC=CCC2)CC12CC[NH2+]CC2,C39693540_decoy,CP3A4,Decoy,0,-9.36396,-9.12,-2.25,-8.010324022035768
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(C(=O)[C@@H]2CC=CCC2)CC12CC[NH2+]CC2,C39693543_decoy,CP3A4,Decoy,0,-9.2572,-8.86,-2.37,-8.241288671836498
CC[C@H](C)CC(=O)N1C[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C2(CC[NH2+]CC2)C1,C39693555_decoy,CP3A4,Decoy,0,-8.6323,-8.33,-1.7,-7.853688190327537
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1NN[C@H](c2cccc(C)c2)[NH+]1CC(=O)[O-],C39711815_decoy,CP3A4,Decoy,0,-7.28842,-9.73,-1.79,-7.954572864422928
Cc1cc(C(=O)N2C[C@H](C(=O)NCCc3c(C)[nH]c4ccc(C#N)cc34)C3(CC[NH2+]CC3)C2)ccc1F,C44714527_decoy,CP3A4,Decoy,0,-11.9681,-11.49,-2.08,-10.31348589975486
CSCCC(=O)N1C[C@@H](C(=O)N[C@H](C)c2nc3ccc(C)cc3[nH]2)C2(CC[NH2+]CC2)C1,C44737354_decoy,CP3A4,Decoy,0,-10.6078,-9.45,-3.42,-8.945554285161782
Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1,C15032795_decoy,CP3A4,Decoy,0,-11.2648,-9.67,-2.57,-7.918151424589959
Cc1ccc(S(=O)(=O)NCCNC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1,C29323553_decoy,CP3A4,Decoy,0,-8.746,-7.55,-3.43,-6.840619470834315
O=C(CCCNC(=O)NC1CCCCC1)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1,C60362726_decoy,CP3A4,Decoy,0,-9.07306,-8.79,-1.78,-8.329687269063246
CN1C(S[C@H](C(=O)C2=c3ccccc3=[NH+]C2)c2ccccc2)=NN[C@@H]1CCC(N)=O,C39939396_decoy,CP3A4,Decoy,0,-9.9138,-9.09,-3.7,-8.000561579147968
COc1cc2c(cc1OC)=[NH+][C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1Nc3ccccc3S1)C=2,C63281447_decoy,CP3A4,Decoy,0,-8.61906,-9.34,-3.82,-7.919293222596559
C[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccc2c(c1)S[C@H](NS(C)(=O)=O)N2,C63281562_decoy,CP3A4,Decoy,0,-8.84917,-9.46,-3.01,-8.299287583287393
C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCC1=c2ccccc2=[NH+]C1,C63314841_decoy,CP3A4,Decoy,0,-8.23343,-10.18,-2.39,-7.7526064566619155
COc1ccc2c(c1)=C(CCNC(=O)C[C@@H]1C(=O)Oc3c(ccc(O)c3O)[C@@H]1C)C[NH+]=2,C63385431_decoy,CP3A4,Decoy,0,-8.95663,-9.28,-1.5,-7.743630166881688
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@](CC1=c3ccccc3=[NH+]C1)(C(=O)[O-])[NH2+][C@H]2c1ccccc1O,C63473071_decoy,CP3A4,Decoy,0,-9.09791,7.91,-4.13,-0.3914952177119631
C[C@@H](OC(=O)CCCC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,C63722021_decoy,CP3A4,Decoy,0,-8.98706,-8.08,-3.49,-7.463794499763826
COc1ccc(OC)c2[nH]c(C(=O)NCCNC(=O)CC3=c4ccccc4=[NH+]C3)cc12,C63818763_decoy,CP3A4,Decoy,0,-7.8401,-8.73,-3.16,-7.871633055026765
C/C(N)=C(/C#N)C(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1,C40012609_decoy,CP3A4,Decoy,0,-9.86528,-8.88,-4.33,-7.807117664223576
O=C(CN1NNc2ccccc2C1=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1,C63908576_decoy,CP3A4,Decoy,0,-9.17913,-10.03,-0.64,-9.082458956234618
CC(C)[C@@H]1C(C(=O)NNC(=O)C2=c3ccccc3=[NH+]C2)=CNN1c1ccc(Cl)cc1,C64064609_decoy,CP3A4,Decoy,0,-9.59805,-9.86,-2.71,-8.22779734052976
COc1ccc(CCC(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc1,C13570969_decoy2,CP3A4,Decoy,0,-9.59844,-9.48,,-8.929252073925987
C[C@@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@@H]1C(=O)NCC(C)(C)CO,C64636259_decoy,CP3A4,Decoy,0,-9.6634,-8.74,-3.56,-8.520127891934031
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2C)cnc1N1CC[NH2+]CC1,C65025221_decoy,CP3A4,Decoy,0,-9.12592,-8.44,-3.97,-7.26695578894656
CNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CC[NH2+]CC1,C65025290_decoy,CP3A4,Decoy,0,-8.81222,-8.42,-2.69,-7.700831088612358
NC(=O)c1ccc(/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1,C67292872_decoy,CP3A4,Decoy,0,-8.31035,6.22,-2.24,-0.8476173288846235
COc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCCC[C@H]4C)c3oc2=O)c1,C04088849_decoy,CP3A4,Decoy,0,-8.94139,-9.14,-4.56,-7.976768625134088
COc1ccc(/C=N/NC(=O)C[NH+]2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1,C04834695_decoy,CP3A4,Decoy,0,-9.81923,-9.35,-1.45,-7.9145909402724515
COc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+](C)C)c(=O)ccc-3c2O)cc1,C05445236_decoy,CP3A4,Decoy,0,-7.14262,-7.41,-3.7,-6.414389306167213
CC[NH+](CC)Cn1c(O)c(/N=N/C(=O)c2ccccc2Br)c2ccccc21,C06173231_decoy,CP3A4,Decoy,0,-8.65618,-7.76,-2.99,-8.218576218360358
CCOc1cc([C@@H]2CC(=O)N3C[NH+](C4CCCCC4)CSC3=C2C#N)ccc1O,C04437153_decoy,CP3A4,Decoy,0,-10.2704,-8.02,-3.24,-6.84708932811983
Cc1ccc2nc(-c3ccccc3)c(C[NH+](C)Cc3nc4ccccc4c(=O)[nH]3)n2c1,C08709814_decoy,CP3A4,Decoy,0,-7.83333,-10.96,-1.26,-8.02880246044981
Cc1cc2oc(=O)c(CC(=O)NCC[NH+](C)C)c(C)c2c2occ(-c3ccccc3)c12,C08764637_decoy,CP3A4,Decoy,0,-8.56957,-8.96,-2.18,-7.802120021597438
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N1CCC[C@@H](c2nc3ccccc3s2)C1,C09516700_decoy,CP3A4,Decoy,0,-9.07286,-10.29,-2.46,-9.757766163585096
COc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](Cc1nc3c(C)cccc3c(=O)[nH]1)CC2,C09516898_decoy,CP3A4,Decoy,0,-9.09877,-6.18,-2.11,-6.509664965578276
Cc1nc2sccn2c1C[NH+]1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1,C11820041_decoy,CP3A4,Decoy,0,-9.13726,-9.13,-3.13,-7.4561437509491615
CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+]1CCc3c([nH]c4ccccc34)C1)C2,C14732746_decoy,CP3A4,Decoy,0,-9.26946,-9.92,-2.38,-9.958038635683971
Cn1c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2CCCn2cccn2)nc2ccccc21,C15072788_decoy,CP3A4,Decoy,0,-9.19644,-11.16,-1.96,-8.611168841121378
O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(c2cccc[nH+]2)CC1,C19891772_decoy,CP3A4,Decoy,0,-8.01384,-9.76,-2.37,-6.760839634007618
COc1cccc2cc(C(=O)Nc3nccs3)/c(=[NH+]/c3ccc(Cl)cc3)oc12,C02951378_decoy,CP3A4,Decoy,0,-9.35663,-8.56,-3.03,-7.2255552695493055
CCOc1cccc2cc(C(=O)Nc3nccs3)/c(=[NH+]/c3ccccc3C)oc12,C02951425_decoy,CP3A4,Decoy,0,-9.80479,-8.8,-2.45,-8.655379214518687
c1ccc(N2CCN(c3nnc(-n4cccc4C[NH2+]C4CCCC4)s3)CC2)cc1,C20942758_decoy,CP3A4,Decoy,0,-8.7483,16.6,-2.23,2.848534036148834
CC(=O)[NH+]=c1ccc2c(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc(O)oc-2c1,C21237379_decoy,CP3A4,Decoy,0,-9.14053,-10.19,-3.89,-8.546183180011308
CC[NH+]1CCN(c2nnc(-n3cccc3CNc3ccc(C)cc3Cl)s2)CC1,C21880879_decoy,CP3A4,Decoy,0,-8.86349,-9.27,-2.93,-7.503424479672876
CCc1cccc(NC(=O)C[NH+]2CCN(Cc3c(C)cc(C)cc3C)S2(=O)=O)c1,C33045445_decoy,CP3A4,Decoy,0,-9.34862,-9.53,-2.65,-8.965737760834491
CC1=C(/[NH+]=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2)[C@H](C)N=N1,C39243187_decoy,CP3A4,Decoy,0,-8.62388,-9.13,-2.13,-7.737083842430721
C[C@@H]1[C@@H](C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)C(=O)N(c2ccccc2)N1C,C39537590_decoy,CP3A4,Decoy,0,-9.79426,-11.36,-3.78,-8.97219044067815
CCCCN1C=N[C@@H]2S[C@H]3C[C@@H]([NH+]4CCC(c5nc6ccccc6[nH]5)CC4)CCC3=C2C1=O,C39557789_decoy,CP3A4,Decoy,0,-10.7939,-9.94,-1.97,-9.742939506305136
COc1ccc([C@H]2CC([C@@H]3C(=O)[NH+]=c4ccc(Cl)cc4=C3c3ccccc3)=NN2)c(OC)c1,C39700724_decoy,CP3A4,Decoy,0,-9.89406,-9.5,-2.75,-8.557030169756974
O=C(CSC1=N[C@@H]2[NH+]=c3ccc(F)cc3=C2N=N1)Nc1ccccc1-c1ccccc1,C39708099_decoy,CP3A4,Decoy,0,-8.45883,-10.27,-2.01,-8.156198472883535
CC(C)C[C@@H]1NC(=O)N([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C1=O,C39733352_decoy,CP3A4,Decoy,0,-9.03818,-9.37,-2.89,-8.160375708870534
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CC[NH+](C/C=C/c3ccccc3)CC1)C2=O,C22912902_decoy,CP3A4,Decoy,0,-9.70482,-10.61,-1.5,-8.832217738586742
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/[C@@H]1C=c2ccccc2=[NH+]C1=O,C39941736_decoy,CP3A4,Decoy,0,-8.70839,-10.55,-3.67,-8.118942240212997
O=C(NCCC1=CCCCC1)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1,C38739929_decoy,CP3A4,Decoy,0,-9.88055,-10.28,-4.74,-8.679193604114664
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1,C59891126_decoy,CP3A4,Decoy,0,-9.02412,-9.97,-3.25,-8.102385258043897
Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1,C60331427_decoy,CP3A4,Decoy,0,-8.30268,-8.87,-3.15,-6.87889971082553
COc1ccc(/C=C2\Oc3c(C[NH+]4CCCC[C@H]4C)c(O)cc(C)c3C2=O)cc1OC,C41511241_decoy,CP3A4,Decoy,0,-9.68395,-9.14,-2.03,-8.706059944987214
COc1ccc2c(c1)c(/C=C1\Oc3c(C[NH+]4CCCC4)c(O)cc(C)c3C1=O)cn2C,C41513442_decoy,CP3A4,Decoy,0,-9.67388,-9.44,-3.46,-7.722938784292125
Cc1cc(O)c(CN2CCN(c3cccc[nH+]3)CC2)c2c1C(=O)/C(=C/c1cccs1)O2,C41585827_decoy,CP3A4,Decoy,0,-10.8515,-8.43,-2.71,-7.590502186162742
Cc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H]3[NH+]=c4ccccc4=C3N=N2)cc1,C39850650_decoy,CP3A4,Decoy,0,-9.17385,-9.85,-4.38,-6.771976230141506
CC(=O)Oc1cc2c(C(=O)NCCC3=c4ccccc4=[NH+]C3)c(C)oc2c2ccccc12,C63234497_decoy,CP3A4,Decoy,0,-8.24265,-9.99,-1.47,-7.7569438243830335
CC1=C(CSc2nnc(C3=c4ccccc4=[NH+]C3)n2-c2ccc(Cl)cc2)[C@H](C)ON1,C63258846_decoy,CP3A4,Decoy,0,-9.65766,-9.12,-3.34,-9.700132768168531
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccccc2Cl)cc1,C39977194_decoy,CP3A4,Decoy,0,-8.86638,-9.11,-2.91,-7.457911797906016
Cc1coc2cc3c(cc12)[C@H](C)[C@H](CC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C(=O)O3,C63384609_decoy,CP3A4,Decoy,0,-9.89055,-8.7,-3.41,-7.353587711416934
Cc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2S(=O)(=O)C2=CNN(C(F)F)[C@@H]2C)cc1,C63625004_decoy,CP3A4,Decoy,0,-8.43137,-8.99,-2.99,-7.734307201854656
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@H]1NC1CCCCC1)c1cccc(Cl)c1,C38965932_decoy,CP3A4,Decoy,0,-8.43899,-9.89,-2.88,-7.471977335338981
CC(C)CCN[C@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1cccc(Cl)c1,C38966234_decoy,CP3A4,Decoy,0,-9.0565,-9.3,-4.15,-8.400767237966113
COc1ccc(OC)c(S(=O)(=O)Nc2cccc([C@@H]3C=c4cc(F)ccc4=[NH+]3)c2)c1,C63737648_decoy,CP3A4,Decoy,0,-8.20128,-9.54,-4.56,-7.596479066923633
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1NCCc1ccccc1)c1ccc(F)cc1,C38971646_decoy,CP3A4,Decoy,0,-8.86424,-10.11,-2.56,-8.454678335296318
COc1cc(/C=N/N2C(=S)[NH+]=N[C@H]2c2cccc(Cl)c2)cc(Br)c1O,C38975151_decoy,CP3A4,Decoy,0,-10.6941,-9.11,-1.77,-9.416003539595796
O=C(CN1CCOCC1)Nc1cccc(-c2nc(C3=c4ccccc4=[NH+]C3)cs2)c1,C63842635_decoy,CP3A4,Decoy,0,-9.91724,-8.94,-3.13,-7.536969223560519
CCOc1ccc([C@@H]2N=[NH+]C(=S)N2N/N=C/c2cccc(Br)c2)cc1,C39007385_decoy,CP3A4,Decoy,0,-7.99344,-7.95,-2.33,-5.677602638176826
CC1=C(COc2ccccc2C(=O)N2CC=C(C3=c4ccccc4=[NH+]C3)CC2)[C@H](C)ON1,C64202232_decoy,CP3A4,Decoy,0,-9.35159,-11.97,-1.29,-10.296295915114936
Cc1coc2cc3c(cc12)[C@@H](C)[C@H](CC(=O)N[C@@H](C)CC1=c2ccccc2=[NH+]C1)C(=O)O3,C64600455_decoy,CP3A4,Decoy,0,-8.84099,-9.86,-2.24,-8.104304479994013
O=C(NC[C@@H]1Cc2cccc(-c3cnccn3)c2O1)[C@@H]1CCCC2=c3ccccc3=[NH+][C@@H]21,C64651241_decoy,CP3A4,Decoy,0,-9.31777,-10.5,-3.54,-8.030926669449924
Cc1ccc(CC(=O)N(C)CCC2=NO[C@@H]([C@@H]3C=c4cc(Cl)ccc4=[NH+]3)N2)cc1,C64678765_decoy,CP3A4,Decoy,0,-8.18055,-9.6,-2.72,-7.789848236708907
CCCC[NH+](C)CCCNC(=O)Nc1sc2nc3n(c(=O)c2c1C)CC[C@@H](C)CC3,C06750180_decoy,CP3A4,Decoy,0,-10.1516,-8.53,-2.71,-14.546443557605652
C[NH+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1cnn(-c2ccccc2)c1,C09535401_decoy,CP3A4,Decoy,0,-8.42596,-10.54,-2.13,-8.619591131930642
CCOCCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1,C09598043_decoy,CP3A4,Decoy,0,-9.31509,-8.5,-2.45,-7.734448704543561
CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1,C10129866_decoy,CP3A4,Decoy,0,-10.1789,-11.07,-3.52,-9.73006091995244
Cc1ccc(S(=O)(=O)NCC[NH+](CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1,C02026782_decoy,CP3A4,Decoy,0,-9.56918,-9.23,-3.66,-8.739512797963096
CC[C@H](NC(=O)c1sc2ncnc(NCCC[NH+]3CCOCC3)c2c1C)c1cccs1,C12035650_decoy,CP3A4,Decoy,0,-10.3488,-8.16,-3.16,-8.260789933332784
COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)[NH+](C)C,C12605202_decoy,CP3A4,Decoy,0,-9.76276,-9.55,-3.61,-8.774823314713801
CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(OC)cc3)cc2c1,C12833565_decoy,CP3A4,Decoy,0,-9.55392,-8.3,-4.82,-7.967859259991123
COc1ccc(CC[NH2+]Cc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1OC,C13564673_decoy,CP3A4,Decoy,0,-8.24338,-9.41,-2.61,-7.219340023524957
COC(=O)c1sc(NC(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)c(C(=O)OC)c1C,C14219532_decoy,CP3A4,Decoy,0,-9.24114,-8.83,-2.24,-9.311880669063076
C[NH+](CCOc1ccc(Cl)cc1)CC(=O)Nc1ccccc1C(=O)NCc1ccco1,C15449805_decoy,CP3A4,Decoy,0,-9.07571,-8.31,-3.32,-8.381880177845213
COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)[NH+]1CCCC1,C15690850_decoy,CP3A4,Decoy,0,-9.09804,-7.89,-2.91,-7.538243292846782
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1C,C16362773_decoy,CP3A4,Decoy,0,-7.90035,-9.28,-2.79,-8.038224694354879
CC(C)N(Cc1nc(C(=O)NCCC[NH+]2CCCC[C@H]2C)cs1)C(=O)Nc1ccccc1F,C16459987_decoy,CP3A4,Decoy,0,-10.431,-9.92,-4.87,-10.041536556687536
CCCC[NH+](CC)CCNC(=O)c1ccc(NC(=O)N2CCSc3nc(C)cc(C)c32)cc1,C21880350_decoy,CP3A4,Decoy,0,-7.7652,-8.56,-3.4,-7.882243182847414
CC[NH+](CC)[C@H](CNC(=O)CN1C(=O)NC2(CCC(C(C)(C)CC)CC2)C1=O)c1ccccc1,C22752049_decoy,CP3A4,Decoy,0,-9.42042,-8.72,-4.77,-9.739425823020255
COc1ccccc1[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1)[NH+]1CCCC1,C23985253_decoy,CP3A4,Decoy,0,-9.73973,-9.22,-4.28,-8.635890395208293
CCOc1ccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2ccccc2Br)cc1OCC,C26339175_decoy,CP3A4,Decoy,0,-9.02745,-7.85,-3.28,-7.92758441600452
O=C(Cc1csc(NC(=O)c2ccco2)n1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1,C27344346_decoy,CP3A4,Decoy,0,-10.0078,-9.23,-1.12,-8.348854397907008
COc1ccc(C(=O)NCC[NH+](C(C)C)C(C)C)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C,C27456891_decoy,CP3A4,Decoy,0,-8.60149,-8.75,-1.9,-7.757786329718545
Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)C(C)C)cc1,C27498068_decoy,CP3A4,Decoy,0,-9.25364,-9.43,-1.27,-8.566488019401435
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1ccco1)[NH+](C)C,C27501697_decoy,CP3A4,Decoy,0,-8.21999,-8.42,-1.79,-7.491427250273176
Cc1ccccc1-c1csc2nc(C[NH+](C[C@H](O)COCc3ccco3)C(C)C)[nH]c(=O)c12,C35747237_decoy,CP3A4,Decoy,0,-8.81048,-8.92,-3.51,-8.69069712026835
COc1ccc(-c2csc3nc(C[NH+](CC(C)C)C[C@H](O)COC(C)C)[nH]c(=O)c23)cc1,C36206268_decoy,CP3A4,Decoy,0,-9.40153,-8.06,-2.06,-8.499253516664815
CCC[C@H](O)C[NH+](Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)Cc1ccco1,C36206286_decoy,CP3A4,Decoy,0,-9.28695,-8.76,-4.86,-8.937563249214536
CCOC[C@@H](O)C[NH+](Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)Cc1ccco1,C36206510_decoy,CP3A4,Decoy,0,-10.6567,-8.92,-2.89,-9.132036641076605
C=CCC[C@H](O)C[NH+](CC)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1,C36207714_decoy,CP3A4,Decoy,0,-9.2381,-7.3,-3.41,-7.368419432435242
C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](c1ccco1)[NH+](C)C,C21309245_decoy,CP3A4,Decoy,0,-10.5643,-9.19,-3.86,-7.745156920893055
CC[NH+]1CCc2c(sc(-n3cccc3)c2[C@@H](CCC(C)C)NC(=O)NCCC(=O)OC)C1,C08590236_decoy,CP3A4,Decoy,0,-8.99813,-8.92,-1.64,-7.962381876390793
O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1,C08683869_decoy,CP3A4,Decoy,0,-10.1854,-10.68,-4.28,-10.139223836211126
O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1,C08683848_decoy,CP3A4,Decoy,0,-9.34817,-9.91,-4.11,-8.780175547964427
CCOc1ccc(NC(=O)C[NH+](C)CC(=O)N[C@H]2CCCc3ccccc32)cc1OCC,C02657545_decoy,CP3A4,Decoy,0,-9.43763,-8.47,-2.28,-8.165377979067632
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/C2=c3ccccc3=[NH+]C2)cc1,C39205038_decoy,CP3A4,Decoy,0,-8.14616,-9.73,-4.54,-8.375479074287599
CCONC[C@@H](c1ccc(-c2ccccc2)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1,C39533907_decoy,CP3A4,Decoy,0,-8.75123,-9.86,-4.12,-8.322710865650627
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1,C36684457_decoy,CP3A4,Decoy,0,-8.53818,-9.11,-4.38,-8.72289009112012
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)CCOc2ccc(F)cc2)cc1,C15101559_decoy,CP3A4,Decoy,0,-8.40174,-8.27,-1.95,-8.904103255244914
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2OC)[NH+](C)C)cc1,C45820118_decoy,CP3A4,Decoy,0,-9.25749,-8.26,-4.53,-8.14689627763398
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC1([NH+](C)C)CCCCCC1,C32703772_decoy,CP3A4,Decoy,0,-7.13481,-9.83,-5.04,-9.556137151911042
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCCCC[NH+]2CCCC[C@H]2C)C(C)C)c1,C58965744_decoy,CP3A4,Decoy,0,-9.14327,-7.85,-4.42,-8.110826478250077
CCOC(=O)c1c(NC(=O)CSC2=[NH+][C@](C)(CC)NN2c2ccccc2)sc2c1CCCC2,C59564785_decoy,CP3A4,Decoy,0,-12.1833,-9.4,-1.64,-10.07562992070016
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC[NH+](C(C)C)C2)cc1,C60207715_decoy,CP3A4,Decoy,0,-9.8696,-8.75,-2.31,-8.155769623015155
COCCNS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccc(C)cc2)[NH+]2CCCC2)c1,C60238894_decoy,CP3A4,Decoy,0,-8.94305,-9.85,-2.21,-9.678247044062548
Cc1cccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)Nc2ccc(CC#N)cc2)c1,C63182774_decoy,CP3A4,Decoy,0,-11.0663,-9.54,-3.93,-10.009074651830764
C[C@@H](CCc1ccccc1)NC(=O)CC[C@@H]1NC(=O)N(CCC2=c3ccccc3=[NH+]C2)C1=O,C63270246_decoy,CP3A4,Decoy,0,-8.78075,-10.32,-2.5,-8.806767084517302
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCC2=c3ccccc3=[NH+]C2)c1,C63791350_decoy,CP3A4,Decoy,0,-8.46445,-9.63,-3.6,-7.747424470961371
CCC(CC)[C@@H]1NN=C(NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(C)ccc4=[NH+]C3)C2)S1,C63941218_decoy,CP3A4,Decoy,0,-10.5438,-9.84,-4.2,-7.5540476388176065
Cc1ccc(NC(=O)[C@@H]2N=N[C@H](CCCC(=O)NCCC3=c4cc(C)ccc4=[NH+]C3)S2)cc1,C64491496_decoy,CP3A4,Decoy,0,-9.05627,-10.83,-3.42,-9.077239870304616
CC(C)C[C@@H]1N=N[C@@H](C(=O)Nc2cccc(C(=O)NCCC3=c4ccccc4=[NH+]C3)c2)S1,C64502509_decoy,CP3A4,Decoy,0,-9.85871,-9.91,-0.96,-9.310822716594489
Cc1ccccc1NC(=O)[C@@H]1N=N[C@@H](CCCC(=O)NCCC2=c3ccccc3=[NH+]C2)S1,C64538902_decoy,CP3A4,Decoy,0,-9.58873,-9.17,-2.26,-8.749912689968063
Cc1ccc2c(c1)=C(CCNC(=O)CCC[C@@H]1N=N[C@@H](C(=O)Nc3cccc(F)c3)S1)C[NH+]=2,C64538916_decoy,CP3A4,Decoy,0,-8.51474,-8.64,-3.1,-8.09926459048259
N#Cc1ccc(C2=[NH+]C(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1,C01237267_decoy,CP3A4,Decoy,0,-8.46927,-11.79,-4.0,-9.88583291547963
C[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)Cn1cc(/C=N/NC(=O)c2ccccn2)c2ccccc21,C08753994_decoy,CP3A4,Decoy,0,-9.1927,-9.49,-4.53,-8.146837505951325
COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)[NH+]=C(c2ccco2)N3)cc1,C08868870_decoy,CP3A4,Decoy,0,-7.50366,-10.18,-2.61,-7.685592719419669
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CC[NH+](C)C2,C08920114_decoy,CP3A4,Decoy,0,-10.3728,-10.19,-2.26,-8.850993267702549
C[NH+]1CCN(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1,C09090327_decoy,CP3A4,Decoy,0,-8.90725,-8.31,-4.52,-6.93756655035916
O=C(Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1)[C@H]1COc2ccc(Cl)cc2C1,C09335687_decoy,CP3A4,Decoy,0,-9.90037,-10.04,-1.43,-8.262614214253116
CNC(=O)NC(=O)[C@H](C)Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1,C09396282_decoy,CP3A4,Decoy,0,-9.44815,-8.94,-3.23,-7.6688997146135005
O=C(CC[NH+]1CCC[C@H](C(=O)N2CCOCC2)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2,C09982964_decoy,CP3A4,Decoy,0,-9.8587,-9.58,-1.8,-8.501822314910536
CC(=O)N[C@@H](CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1)c1ccc(C)cc1,C11238175_decoy,CP3A4,Decoy,0,-9.37826,-10.92,-4.24,-8.732866089312132
COc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCc3ccccc3C2)cc1,C11898363_decoy,CP3A4,Decoy,0,-8.77521,-9.45,-2.91,-7.226659394315856
COc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCc2ccccc2C1,C11898492_decoy,CP3A4,Decoy,0,-7.51589,-9.56,-3.39,-7.6160961641896865
CC[NH+]1CCN(c2ccc(NC(=O)CCn3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,C11950770_decoy,CP3A4,Decoy,0,-10.2482,-7.94,-4.21,-7.6208381444588
O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(C[NH+]3CCN(CCO)CC3)c2o1,C20605033_decoy,CP3A4,Decoy,0,-8.91333,-9.61,-3.02,-6.83300578196889
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](CC(=O)N2CCCC2)CC1,C23259476_decoy,CP3A4,Decoy,0,-10.4355,-10.29,-1.95,-9.382115832079894
CC(=O)[NH+]=c1ccc2c(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)cc(O)oc-2c1,C24850074_decoy,CP3A4,Decoy,0,-8.596,8.8,-2.93,0.0876644585696711
C[NH+]1CCN(C(=O)c2cccc3c2N[C@@H](c2cc([N+](=O)[O-])ccc2O)[C@H]2CC=C[C@H]32)CC1,C14476015_decoy,CP3A4,Decoy,0,-8.53094,-11.07,-1.94,-8.315857140622182
CC(=O)/[NH+]=c1/ccc2c(COC(=O)C[C@H]3Sc4ccccc4NC3=O)cc(O)oc-2c1,C37866349_decoy,CP3A4,Decoy,0,-9.89457,-10.23,-2.5,-8.140580845763782
O=C(CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)Nc1ccc(N2CCOCC2)cc1,C38628893_decoy,CP3A4,Decoy,0,-10.5596,-10.88,-5.05,-7.967451807319902
O=C(NC1CCC1)[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39635373_decoy,CP3A4,Decoy,0,-9.66093,-9.8,-2.38,-8.986668736774083
O=C(NC1CCC1)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39635374_decoy,CP3A4,Decoy,0,-8.00497,-10.07,-2.0,-7.699316512664269
O=C(NC1CCCCCCC1)[C@H]1CN(C(=O)c2ccc(N3CCOCC3)nc2)CC12CC[NH2+]CC2,C39659907_decoy,CP3A4,Decoy,0,-10.0926,-4.07,-2.55,-4.750814600077647
Cc1ccc(C(=O)N2C[C@@H](C(=O)NC[C@@H]3CCCN(c4ncccn4)C3)C3(CC[NH2+]CC3)C2)cc1C,C39669481_decoy,CP3A4,Decoy,0,-10.2246,-10.13,-3.0,-9.460907963503557
Cc1ccc(C(=O)N2C[C@@H](C(=O)NC[C@H]3CCCN(c4ncccn4)C3)C3(CC[NH2+]CC3)C2)cc1C,C39669483_decoy,CP3A4,Decoy,0,-10.8448,-10.85,-1.63,-8.230567933430876
CC1=C([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3c(F)cccc3F)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674192_decoy,CP3A4,Decoy,0,-9.41549,-9.3,-2.22,-8.448972671649184
CC1=C([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3cc(F)cc(F)c3)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674244_decoy,CP3A4,Decoy,0,-8.69537,-9.23,-1.83,-7.345490970409163
CC1=C([C@@H](C)NC(=O)[C@H]2CN(C(=O)c3c(Cl)ccc(C)c3F)CC23CC[NH2+]CC3)[C@@H](C)N=N1,C39674356_decoy,CP3A4,Decoy,0,-9.71961,-9.66,-1.5,-9.049916528618128
Cc1ccc(C)c(CCNC(=O)[C@@H]2CN(C(=O)c3c(C)noc3C)CC23CC[NH2+]CC3)c1,C39677082_decoy,CP3A4,Decoy,0,-9.62425,-10.53,-3.88,-9.54628096008476
COc1cc(OC)cc(C(=O)N2C[C@H](C(=O)N[C@H](C)C(C)(C)C)C3(CC[NH2+]CC3)C2)c1,C39684314_decoy,CP3A4,Decoy,0,-9.78811,-8.3,-2.25,-8.90284190610059
CC1(C)C(=O)Nc2ccccc2N1C(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1,C44657979_decoy,CP3A4,Decoy,0,-6.94116,-9.93,-2.77,-6.840005514506334
Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C)c2)cc1,C58574082_decoy,CP3A4,Decoy,0,-9.98062,-9.78,-4.82,-11.116047718670634
CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2C[C@H](C)C[C@@H](C)C2)n(C)c1,C59060841_decoy,CP3A4,Decoy,0,-8.96738,-8.86,-2.21,-10.407308171092566
Cc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)[NH+](C)C)cc1,C60155537_decoy,CP3A4,Decoy,0,-9.2912,-7.57,-1.5,-7.1322378517873
Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H](C)c1[nH]cc(-c2ccccc2)[nH+]1,C60194792_decoy,CP3A4,Decoy,0,-8.37027,-9.52,-1.8,-7.718211256228962
C/C(=N\CCN1CC[NH2+]CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,C22941024_decoy,CP3A4,Decoy,0,-9.64526,-9.14,-3.97,-8.098726065739115
C[C@@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)Nc1sccc1C#N,C39938835_decoy,CP3A4,Decoy,0,-9.04357,-9.57,-1.58,-8.805026508422907
C[C@H](NC(=O)N1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1)C(=O)Nc1ccc(F)c(F)c1,C63272457_decoy,CP3A4,Decoy,0,-8.91473,-9.32,-4.37,-7.764220276967726
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2c(C)cc(C)cc21,C63376196_decoy,CP3A4,Decoy,0,-9.46166,-10.78,-1.04,-8.520669411110886
COCCN1C(=O)[C@@H]2[C@H](CC3=c4ccccc4=[NH+]C3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O,C63383738_decoy,CP3A4,Decoy,0,-9.93957,-10.55,-3.67,-8.348706408572449
O=C1[C@H]2[C@@H](CC3=c4ccccc4=[NH+]C3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1C[C@H]1CCCO1,C63384453_decoy,CP3A4,Decoy,0,-9.2716,-11.27,-2.6,-8.076984203896895
COc1ccc(S(=O)(=O)[C@@H]2C(=O)[NH+]=c3cc(C(=O)Nc4cccc(C)c4C)ccc3=C2O)cc1,C09429662_decoy,CP3A4,Decoy,0,-9.40344,-9.29,-2.47,-7.513834993237542
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)=[NH+]C(=O)[C@H](S(=O)(=O)c1ccccc1)C=2O,C15934812_decoy,CP3A4,Decoy,0,-9.06839,-9.89,-2.5,-7.98629085819752
CC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(CCC3=c4cc(Cl)ccc4=[NH+]C3)C2)c1,C63557051_decoy,CP3A4,Decoy,0,-8.25604,-9.76,-1.88,-7.514652740843197
COc1ccc(OC)c(N2C(=O)[C@@H]([C@@H]3NCCC4=c5ccccc5=[NH+][C@@H]43)C(=O)N[C@H]2S)c1,C63641976_decoy,CP3A4,Decoy,0,-8.38958,-11.33,-1.01,-8.461656060734606
O=C(NCCC1=c2ccccc2=[NH+]C1)C1CCN([C@H]2Nn3c(nc4c(c3=O)CCCC4)S2)CC1,C63743229_decoy,CP3A4,Decoy,0,-10.4148,3.11,-2.68,-3.032298313083468
CNC(=O)Nc1cc(C)cc2c1=[NH+][C@@H](C(=O)N1CCC3(CC1)OCCO3)C=2c1ccccc1,C63746389_decoy,CP3A4,Decoy,0,-9.05134,-10.16,-3.6,-8.781826529069516
Cc1ccc(C(=O)NCCC2=NN[C@@H]3CCN(C[C@@H]4C=c5ccccc5=[NH+]4)CCN23)cc1,C64093468_decoy,CP3A4,Decoy,0,-8.31756,-11.47,-3.82,-8.28408860675175
C[C@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@@H]1C(=O)NCc1ccco1,C64120753_decoy,CP3A4,Decoy,0,-8.73448,-10.39,-4.66,-8.79893332137338
COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2ccc(Cl)cc21,C63376178_decoy,CP3A4,Decoy,0,-8.88461,-9.75,-1.96,-7.84634464056024
C[C@H](NC(=O)N1CCN(C(=O)[C@@H]2C=c3ccccc3=[NH+]2)CC1)C(=O)Nc1cccc(F)c1,C64380853_decoy,CP3A4,Decoy,0,-9.07143,-10.4,-4.08,-11.558610068468054
COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O,C64716252_decoy,CP3A4,Decoy,0,-8.92028,-9.07,-2.26,-7.812598911242489
Brc1ccc(-n2nnnc2-c2cnn(-c3ccccc3)c2-c2ccccc2)cc1,C01041331_decoy,CP3A4,Decoy,0,-9.24787,-9.66,-3.8,-7.9487847870753265
COc1ccc(C)c2sc(N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12,C08967367_decoy,CP3A4,Decoy,0,-9.38588,-8.74,-2.9,-8.182524516733032
C=CCN(C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2s1,C08981817_decoy,CP3A4,Decoy,0,-10.6568,-9.97,-3.02,-9.445280080557168
O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1cccs1,C09047256_decoy,CP3A4,Decoy,0,-11.5873,-8.83,-3.29,-7.50738415060801
CCCc1nc2sc3c(S[C@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2,C01251106_decoy,CP3A4,Decoy,0,-10.3074,-8.98,-3.94,-7.808340282150887
COc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)[C@H](C)S3)cc1OC,C09343235_decoy,CP3A4,Decoy,0,-10.1465,-7.86,-3.38,-7.692797131970549
CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2sc(C)c(C)c2c1=O,C09357483_decoy,CP3A4,Decoy,0,-10.6345,-8.71,-1.6,-8.538302208884714
Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21,C09444846_decoy,CP3A4,Decoy,0,-9.66443,-9.4,-3.97,-8.778517217958898
COc1ccc2sc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc2c1OC,C09544168_decoy,CP3A4,Decoy,0,-9.75344,20.85,-1.81,4.1479668248216495
Cc1c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)sc2nc3n(c(=O)c12)CCCCC3,C11060937_decoy,CP3A4,Decoy,0,-9.9645,-10.91,-2.02,-8.933264007739888
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Cl)cc(C)c21,C08797669_decoy,CP3A4,Decoy,0,-9.07141,-7.23,-3.21,-6.677800624207858
CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21,C12465070_decoy,CP3A4,Decoy,0,-10.5588,-9.28,-2.51,-9.610010552222027
Cc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5C)c(C)nc34)C[C@H]2C)c1,C03045091_decoy,CP3A4,Decoy,0,-10.899,-11.51,-3.81,-12.837789784100364
CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4CC)n12)CCCC3,C13499912_decoy,CP3A4,Decoy,0,-10.2883,-8.37,-3.39,-8.195246425308573
CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCC[C@H](C)C4)n12)CCCC3,C01376493_decoy,CP3A4,Decoy,0,-10.3707,-9.96,-1.38,-8.772582489551713
C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCCC[C@H]5C)nnc4c23)C1,C01339666_decoy,CP3A4,Decoy,0,-10.9307,-10.1,-2.7,-9.10068336685254
C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCC[C@H](C)C5)nnc4c23)C1,C01339677_decoy,CP3A4,Decoy,0,-10.6695,-10.73,-1.19,-8.986811715284087
C[C@@H]1CCc2c(sc3ncn4nc([C@H](C)n5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1,C02788955_decoy,CP3A4,Decoy,0,-10.3434,-9.74,-1.11,-8.291876390656103
CC[C@H]1CCc2c(sc3ncn4nc([C@H](C)Cn5nc(C(F)(F)F)cc5C)nc4c23)C1,C02789994_decoy,CP3A4,Decoy,0,-9.71388,-9.24,-2.7,-6.79252005909946
CCN(C(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4)c1cccc(C)c1,C15829673_decoy,CP3A4,Decoy,0,-10.9914,-9.39,-2.2,-9.335538618556846
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c3ccccc3ccc21,C16913703_decoy,CP3A4,Decoy,0,-9.45658,-2.07,-4.28,-4.585113944178851
Cc1nc2ccccc2c(C)c1C(=O)OCc1nnc(-c2ccc(Br)s2)o1,C19356737_decoy,CP3A4,Decoy,0,-9.91608,-8.18,-3.8,-6.73207291911516
c1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]3O[C@H](c4ccccc4)O[C@@H]23)cc1,C22050632_decoy,CP3A4,Decoy,0,-5.65317,-11.63,-2.22,-7.15939127924855
C=CCN(C(=O)c1cc(-c2ccccc2F)nc2onc(C)c12)c1nc2c(s1)CCCC2,C22239288_decoy,CP3A4,Decoy,0,-8.6369,-10.01,-2.17,-9.075171651607253
O=C(c1cc2c(s1)CCCCCC2)N1CCN(Cc2nc(-c3cccs3)no2)CC1,C14421851_decoy,CP3A4,Decoy,0,-9.53463,-9.83,-3.02,-7.382561157723697
CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)[C@H]1CCc2ccccc21,C27821651_decoy,CP3A4,Decoy,0,-7.47162,-10.26,-2.93,-7.640678407874602
CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2sc(C)c(C)c2c1=O,C32670125_decoy,CP3A4,Decoy,0,-9.64719,9.76,-1.51,0.0380911363210708
Cn1c(=O)oc2cc(S(=O)(=O)Oc3ccc(-c4ccc(Br)cc4)cc3)ccc21,C32759038_decoy,CP3A4,Decoy,0,-8.88517,-9.69,-4.98,-7.75171176977446
CCc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1,C35491065_decoy,CP3A4,Decoy,0,-9.28851,-9.25,-1.25,-7.843754011690414
C=C(C)Cn1c(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@H](C)C2)cc2ccoc21,C35844076_decoy,CP3A4,Decoy,0,-9.40821,-10.06,-1.17,-9.053823378822496
O=C(c1ccc(F)cc1)N1CCc2nc(N3CCCCC3)nc(Oc3cccc(F)c3)c2C1,C35920400_decoy,CP3A4,Decoy,0,-9.2453,-11.2,-1.84,-8.73783877019329
COC(=O)[C@@]12C(=O)[C@H](C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,C31166795_decoy,CP3A4,Decoy,0,-9.92006,8.06,-2.29,-0.6238657467706945
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1C,C08608427_decoy,CP3A4,Decoy,0,-10.4545,-10.65,-2.95,-8.067416585180798
CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,C38605468_decoy,CP3A4,Decoy,0,-9.61398,-11.38,-3.95,-10.973696735702042
CCc1cccc2sc(N(Cc3ccccn3)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12,C36691636_decoy,CP3A4,Decoy,0,-9.28925,-8.12,-1.93,-7.91555854379052
COCCn1/c(=N/C(=O)c2c(C)nc3ccccn23)sc2cc(Br)ccc21,C38830663_decoy,CP3A4,Decoy,0,-8.4756,-8.82,-1.42,-7.517059590290718
CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12,C38839827_decoy,CP3A4,Decoy,0,-9.05794,-10.12,-3.18,-8.103820714316136
CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)s1,C39838265_decoy,CP3A4,Decoy,0,-9.65897,-9.22,-4.74,-8.268472365333588
CSc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1,C40008744_decoy,CP3A4,Decoy,0,-9.53158,7.79,-2.9,-0.689259567222073
Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N(c1nnc(CC(C)C)s1)[C@H]3c1ccccc1,C40062686_decoy,CP3A4,Decoy,0,-9.54963,18.21,-3.59,3.604830533231048
Cc1cc2c(cc1Cl)C(=O)/C(=C/c1ccccc1OC(=O)[C@H]1COc3ccccc3O1)O2,C40129025_decoy,CP3A4,Decoy,0,-9.09271,-10.15,-4.23,-8.14513692850677
CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Cl)c1)N(c1nnc(CC)s1)C3=O,C40562193_decoy,CP3A4,Decoy,0,-9.8722,10.27,-4.37,0.163157651132133
CO[C@@H]1C=C2C=C(/C=C3\OC(=O)[C@H]4C(=S)N=C(C)C=C34)N=C2C=C1OCc1ccccc1,C52551873_decoy,CP3A4,Decoy,0,-9.77018,-9.92,-2.38,-7.514400159713894
CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C/c3cccnc3)S2)cc1,C54201558_decoy,CP3A4,Decoy,0,-9.29438,-9.99,-1.65,-8.03570501058585
c1ccc(-c2cc3c(N4CCN(Cc5csc(-c6ccco6)n5)CC4)ncnc3s2)cc1,C12736764_decoy,CP3A4,Decoy,0,-12.274,-9.44,-3.18,-8.827515066059199
O=C1OC(c2ccccc2F)=N/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1,C59194890_decoy,CP3A4,Decoy,0,-9.5676,-10.21,-3.61,-7.520615582349245
CCOC(=O)c1cccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)c1,C33316857_decoy,CP3A4,Decoy,0,-10.0454,-1.06,-3.19,-4.105586752601768
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3CN([C@@H](C)c3ccccc3)CO4)C1=O)cn2C,C41662311_decoy,CP3A4,Decoy,0,-10.2108,-11.2,-3.63,-8.689394107241565
COc1ccc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C[C@H]2CCCO2)C4)cc1,C41669079_decoy,CP3A4,Decoy,0,-9.23364,-8.58,-2.4,-7.442532290020818
O=C1N=C(CSc2nnc(C3CCCCC3)o2)N=C2SCC(c3ccc(Cl)cc3)=C12,C39939446_decoy,CP3A4,Decoy,0,-8.81369,-10.55,-1.87,-8.192159822940276
CCOC(=O)C1=C(C)NC(=O)[C@@]12C(C(=O)OC(C)C)=C(N)Oc1ccccc12,C04517112_decoy,CP3A4,Decoy,0,-7.09349,-7.96,-1.19,-7.058998018279776
NC(=O)c1c(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2,C02637421_decoy,CP3A4,Decoy,0,-9.13221,-9.2,-2.3,-8.264643733889143
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3c(Cl)cnn3C)ccc12,C02855835_decoy,CP3A4,Decoy,0,-8.96853,-8.4,-3.71,-8.856147155053645
NC(=O)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,C03564804_decoy,CP3A4,Decoy,0,-8.40113,-9.13,-1.55,-7.643374184158757
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,C03367386_decoy,CP3A4,Decoy,0,-9.68113,-7.23,-2.52,-7.112388334084698
COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)C(=O)N2,C06778275_decoy,CP3A4,Decoy,0,-8.38988,-10.59,-2.87,-7.585042520842937
CNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1,C07185652_decoy,CP3A4,Decoy,0,-8.72878,-9.34,-1.92,-7.956890753242848
C[C@H]1Sc2ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc2NC1=O,C08713476_decoy,CP3A4,Decoy,0,-8.00926,-7.83,-2.31,-6.270999263854536
CC[C@H](C)[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)NCc1ccco1,C09172521_decoy,CP3A4,Decoy,0,-7.97198,-8.93,-4.94,-7.591297692654666
COC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CCC2,C02405205_decoy,CP3A4,Decoy,0,-9.20542,-8.38,-1.92,-7.457686721628365
NS(=O)(=O)c1ccc(NC(=O)c2cccn(OCc3ccccc3F)c2=O)cc1,C09599679_decoy,CP3A4,Decoy,0,-9.20137,-11.88,-2.66,-8.562168006443502
C[C@H]1Cc2cc(C(=O)CSc3nc(N)cc(=O)[nH]3)ccc2N1S(C)(=O)=O,C12680070_decoy,CP3A4,Decoy,0,-8.01695,-8.52,-3.08,-8.1423448595154
CC1CCC2(CC1)NC(=O)N(NC(=O)CC[C@@H]1Cc3ccccc3NC1=O)C2=O,C12918702_decoy,CP3A4,Decoy,0,-8.30484,-9.88,-4.22,-10.023191037404144
Cc1[nH]c2ccc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2c1C,C15895924_decoy,CP3A4,Decoy,0,-6.02864,-9.62,-3.27,-6.713764173476979
C/C(CC(=O)Nc1ccccc1C#N)=N\NC(=O)C(=O)Nc1cc(C)ccc1C,C16290967_decoy,CP3A4,Decoy,0,-7.72425,-10.55,-3.11,-7.844782852139306
CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccoc3C)n2N)cc1,C21145715_decoy,CP3A4,Decoy,0,-8.28342,-8.33,-3.22,-6.201662474178381
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,C11461877_decoy,CP3A4,Decoy,0,-8.66359,-8.41,-2.38,-7.777864359369835
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)NC(=O)NC2CCCC2)C1=O,C24453518_decoy,CP3A4,Decoy,0,-9.12953,-9.86,-3.42,-8.586011792122353
Cc1nsc(N)c1C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C,C24992024_decoy,CP3A4,Decoy,0,-7.69668,-9.49,-2.99,-7.376696290396134
C[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1,C25683454_decoy,CP3A4,Decoy,0,-7.38535,-8.95,-2.09,-7.203867612513793
C[C@@H](Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,C26112061_decoy,CP3A4,Decoy,0,-6.37153,-9.42,-2.79,-6.754769183750705
Cc1ncc(CO)c(/C=N/NC(=O)c2nn(C)cc2I)c1O,C27520769_decoy,CP3A4,Decoy,0,-8.80846,-6.89,-2.45,-7.412187005366881
O=C(CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccccc1,C32583296_decoy,CP3A4,Decoy,0,-7.95904,-9.53,-1.93,-8.448665928156128
N#C/C(=C\[C@@H]1C=NN=C1c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,C39413754_decoy,CP3A4,Decoy,0,-8.96508,4.6,-4.52,-2.016517510095877
CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)c1ccccc1,C39607164_decoy,CP3A4,Decoy,0,-8.25385,-9.19,-2.18,-7.883808041072261
NC(=O)[C@@H]1C2=C(CCC2)S[C@@H]1NC(=O)CS[C@H]1N=Nc2nc3ccccc3n21,C39612479_decoy,CP3A4,Decoy,0,-9.14078,-9.45,-2.56,-7.881491880532319
NC(=O)CN1c2ccccc2C(=O)N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1,C40050599_decoy,CP3A4,Decoy,0,-7.95205,-9.52,-2.22,-10.154162708417765
Cc1ccccc1Cn1c(C(=O)Nc2c(C)nn(C)c2C(N)=O)cc2occc21,C40799764_decoy,CP3A4,Decoy,0,-8.25573,-9.95,-3.95,-7.468390711227068
Cc1ccc(NC(=O)C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)cc1C,C44250829_decoy,CP3A4,Decoy,0,-7.96392,-8.46,-1.69,-7.067072098001808
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1,C45684163_decoy,CP3A4,Decoy,0,-8.7518,-7.93,-4.16,-8.215899676941339
CC(C)NC(=O)Nc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,C47381155_decoy,CP3A4,Decoy,0,-6.95851,-9.7,-3.7,-7.364068837668219
CCNC(=O)c1ccc(NC(=O)NCCc2nnc3n2CCCCC3)c(C)c1,C48110491_decoy,CP3A4,Decoy,0,-8.23127,-9.53,-3.11,-7.923524685522003
NC(=O)[C@@H]1CN(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CCO1,C51680791_decoy,CP3A4,Decoy,0,-9.2197,-9.04,-4.21,-8.478646679355343
NC(=O)[C@H]1CN(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CCO1,C51680793_decoy,CP3A4,Decoy,0,-7.75729,-9.31,-1.33,-7.099307065524388
Cc1cc(OCC(N)=O)ccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2,C55680044_decoy,CP3A4,Decoy,0,-7.50154,-7.82,-0.87,-6.4733036734004425
C=CCNC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,C27394117_decoy,CP3A4,Decoy,0,-8.24449,-9.57,-1.65,-8.575800373998224
CC(C)C(=O)Nc1nc(CC(=O)Nc2ccccc2NC(=O)N(C)C)cs1,C58443814_decoy,CP3A4,Decoy,0,-7.91054,-9.51,-2.96,-8.104528511221355
O=C(NNC(=O)c1c[nH]c2ncccc12)c1cc(-c2ccco2)nc2ccccc12,C64733604_decoy,CP3A4,Decoy,0,-8.77224,-10.68,-4.49,-8.068607138751721
CCCCCNC(=O)NNC(=O)c1cnc2ccc(Br)cn2c1=O,C65126859_decoy,CP3A4,Decoy,0,-8.2513,-7.87,-3.16,-5.994418377243789
CNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)NOC)cc1,C65500541_decoy,CP3A4,Decoy,0,-9.16001,-7.44,-3.09,-7.769138011295165
Cc1nc(C2(NC(=O)c3ccc(N4CCC[C@H](C(N)=O)C4)cc3)CCCC2)no1,C56081552_decoy,CP3A4,Decoy,0,-9.53723,-9.13,-3.86,-7.6866667288622175
NS(=O)(=O)NC[C@@H]1CCCN(c2nccc(Oc3ccc(F)cc3)n2)C1,C66466467_decoy,CP3A4,Decoy,0,-9.03158,-7.69,-3.42,-7.141977131763832
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NNC(=O)CC1CCCCC1)C2=O,C66571913_decoy,CP3A4,Decoy,0,-8.40173,-8.75,-4.37,-7.2233257474176416
CC(C)NC(=O)CNC(=O)N1CCN(CC(=O)N[C@@H]2CCC[C@@H](C)C2)CC1,C66595788_decoy,CP3A4,Decoy,0,-8.25811,-8.46,-5.0,-7.216789743504179
Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c12,C66608249_decoy,CP3A4,Decoy,0,-9.45802,-7.71,-2.15,-7.749733613135112
O=C(NC[C@]1(O)CCCc2ccccc21)C(=O)Nc1cccc(-c2nnco2)c1,C67000261_decoy,CP3A4,Decoy,0,-9.08421,-10.39,-1.41,-7.401167987099075
CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)Nc2ccc3nc(C)oc3c2)c1,C67257654_decoy,CP3A4,Decoy,0,-7.4171,-8.78,-1.99,-6.541285825307646
CCNC(=O)Nc1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1,C67301306_decoy,CP3A4,Decoy,0,-8.16665,-8.06,-2.48,-6.584342661414761
COc1ccccc1C(=O)NNS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2,C67438181_decoy,CP3A4,Decoy,0,-7.75009,-11.67,-2.41,-8.81513175170321
Cc1cccc(C)c1OC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)NC(=O)CO2,C67441882_decoy,CP3A4,Decoy,0,-7.89283,-9.78,-2.35,-7.981921649655379
CCC(=O)NC(Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,C04177323_decoy,CP3A4,Decoy,0,-7.56334,-7.56,-1.56,-6.818185640396914
O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(O)cc2)NC(=S)N[C@]1(O)C(F)(F)F,C00943939_decoy,CP3A4,Decoy,0,-8.54812,-8.51,-1.76,-7.30316934927971
C/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,C04567994_decoy,CP3A4,Decoy,0,-9.11904,-8.71,-3.54,-7.275779346137924
CC(C)C(=O)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,C02682783_decoy,CP3A4,Decoy,0,-8.32782,-7.2,-3.43,-7.007721496954039
Cc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1,C01118050_decoy,CP3A4,Decoy,0,-8.86395,-8.92,-2.7,-7.542153136959961
Cc1ccc(/C=C/C(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)cc1,C06478650_decoy,CP3A4,Decoy,0,-9.01497,-9.13,-2.41,-10.449376294169117
Cc1cccc(NC(=S)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1C,C06822264_decoy,CP3A4,Decoy,0,-9.25527,-7.36,-1.16,-6.693730589059962
C[C@H](Nc1cccc2c1CCCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1,C09338897_decoy,CP3A4,Decoy,0,-8.54205,-9.63,-3.2,-8.715419003062083
O=C(CNC(=O)c1cc2ccccc2[nH]1)NCCc1c[nH]c2ccccc12,C12901074_decoy,CP3A4,Decoy,0,-5.6887,-4.98,-3.07,-3.398370325913034
O=C(Nc1ccccc1)c1cccc2c1N[C@H](c1ccc(O)cc1O)[C@H]1CC=C[C@H]21,C13639721_decoy,CP3A4,Decoy,0,-8.00661,-9.82,-4.16,-7.411166391950053
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2,C13640375_decoy,CP3A4,Decoy,0,-10.7058,-9.47,-3.37,-9.270753962418512
Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,C16450132_decoy,CP3A4,Decoy,0,-9.50836,-8.18,-2.35,-9.098727952003824
NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CC/C3=C/c1ccco1,C26845200_decoy,CP3A4,Decoy,0,-8.63479,-9.12,-2.44,-8.754434912676421
CC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)C[C@](C)(O)C[C@]12NNC(=S)N2,C35327160_decoy,CP3A4,Decoy,0,-8.87667,-7.72,-1.77,-6.989251061402485
COc1ccccc1NC(=O)Nc1c(Br)cc(N)cc1Br,C36743911_decoy,CP3A4,Decoy,0,-8.71868,-6.98,-3.39,-6.531003647511719
Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Sc2ccccc2)n1,C13637733_decoy,CP3A4,Decoy,0,-8.8095,-8.72,-4.46,-7.57218566310316
CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12,C20458741_decoy,CP3A4,Decoy,0,-10.1583,1.36,-4.63,-2.991047571789373
Cc1ccc(C2=C[C@@H]([C@@H]3NN[C@H](SCc4cccc5ccccc45)N3N)N=N2)cc1,C39021151_decoy,CP3A4,Decoy,0,-9.59561,-9.6,-1.65,-6.496524444084464
CCOc1ccc2c(c1)S[C@@H](NC(=O)NCc1cc3ccccc3[nH]1)N2,C39159022_decoy,CP3A4,Decoy,0,-9.30531,-8.28,-3.28,-6.769403802085053
Cc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccco4)c3c2N)cc1,C39931571_decoy,CP3A4,Decoy,0,-9.20744,-8.87,-2.85,-7.219152433733551
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)Nc1ccccc1SCC(N)=O,C40120428_decoy,CP3A4,Decoy,0,-8.95548,-8.53,-2.61,-8.197330305843881
C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]c(=O)[nH]c2c1,C40150017_decoy,CP3A4,Decoy,0,-8.97274,-9.35,-3.86,-6.434208160841381
Cc1cccc2sc(Nc3ncnc(NCc4ccccc4)c3N)nc12,C40709308_decoy,CP3A4,Decoy,0,-9.60264,16.31,-1.31,2.128919756772547
Cc1ccc2cccc(Nc3ncnc(N[C@H](C)c4ccccc4)c3N)c2n1,C40758555_decoy,CP3A4,Decoy,0,-8.84894,17.96,-3.04,3.6621435700886287
C[C@H](Nc1ncnc(Nc2nc3ccccc3s2)c1N)c1ccccc1,C40760188_decoy,CP3A4,Decoy,0,-8.68378,8.64,-4.12,-0.0169896369342937
Nc1c(NCc2ccco2)ncnc1Nc1ccccc1Br,C40761273_decoy,CP3A4,Decoy,0,-7.78334,-7.77,-1.54,-6.918078934140307
Cc1ccc(Nc2ncnc(Nc3ccc(Br)cc3)c2N)nc1,C40782300_decoy,CP3A4,Decoy,0,-8.32784,-8.7,-4.07,-7.159815512348832
Cc1c(C(=O)Nc2cccc3ccccc23)oc2c1/C(=N/NC(N)=S)CCC2,C40824522_decoy,CP3A4,Decoy,0,-8.96959,0.74,-4.11,-3.0534774402718385
CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)Nc1ccccc1SCC(N)=O)C2,C43884201_decoy,CP3A4,Decoy,0,-9.00723,-8.19,-3.22,-7.825477806320591
CC(C)[C@@H](C(=O)Nc1ccc(I)cc1)/C(N)=N/O,C44861310_decoy,CP3A4,Decoy,0,-7.61523,-6.7,-2.24,-6.231748435157957
C[C@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccc(NC(N)=O)cc1,C45781880_decoy,CP3A4,Decoy,0,-8.2128,-9.89,-3.56,-7.850426943868847
Cc1ccc2c(CC(=O)N[C@H](C)c3ccc(NC(N)=O)cc3)coc2c1C,C45834627_decoy,CP3A4,Decoy,0,-8.36,-9.83,-4.45,-8.010811752701098
O=C(NCCNC(=O)c1ccc(O)cc1)Nc1ccccc1-c1ccccc1,C46851515_decoy,CP3A4,Decoy,0,-8.39875,-10.66,-2.77,-7.283733474491955
C[C@@H](NC(=O)c1cc(Br)cnc1NN)c1ccc(Cl)s1,C51095267_decoy,CP3A4,Decoy,0,-8.84347,-7.44,-1.82,-7.629600849592397
NNc1cc(C(=O)Nc2cc(Br)ccc2Br)cc(Cl)n1,C51117227_decoy,CP3A4,Decoy,0,-8.6985,-7.37,-2.94,-6.844613709586
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N[C@@H](C)Cc1ccc(O)cc1,C51646087_decoy,CP3A4,Decoy,0,-9.73652,-7.84,-2.51,-8.074768396047133
NC(=O)c1ccsc1NC(=O)CN[C@H](c1ccc(F)cc1)c1cccs1,C12690614_decoy,CP3A4,Decoy,0,-9.22603,-8.0,-2.68,-7.941541899238002
NC(=O)c1c(NC(=S)NC(=O)c2ccc3ccccc3c2)sc2c1CCC2,C06886195_decoy,CP3A4,Decoy,0,-9.40051,-9.66,-4.07,-7.54902733999453
CC(C)C[C@H](NC(N)=O)C(=O)Nc1ccc(I)cc1,C03611081_decoy,CP3A4,Decoy,0,-7.48582,-6.36,-3.0,-6.5767486869894585
C/C(=N/NC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1cc(C)ccc1O,C20933414_decoy,CP3A4,Decoy,0,-9.17907,-8.76,-4.6,-7.139329818951775
C[C@H](NCC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccc(-c2ccccc2)cc1,C12914314_decoy,CP3A4,Decoy,0,-10.6137,-9.12,-1.25,-8.248401364722884
C/C(=N\Nc1nnc(SCc2c(C)cc(C)cc2C)[nH]1)c1ccc(N)cc1,C59309544_decoy,CP3A4,Decoy,0,-9.18001,-9.6,-3.45,-8.931218200299174
O=C(NNC(=O)c1cc(Br)c[nH]1)Nc1ccc(Cl)c(Cl)c1,C61743004_decoy,CP3A4,Decoy,0,-9.1911,-7.96,-2.5,-6.208433047456007
Nc1nc(-c2cccs2)c(CCC(=O)NCC2(CO)CCCCC2)s1,C62510532_decoy,CP3A4,Decoy,0,-11.3805,-7.32,-2.96,-7.964782357008897
C[C@@H]([NH3+])CC(=O)Nc1c(Br)cc(Br)cc1C(=O)[O-],C62825376_decoy,CP3A4,Decoy,0,-8.22018,-5.65,-2.49,-5.6125197926450845
C[C@]([NH3+])(C(=O)Nc1c(Br)cc(Br)cc1C(=O)[O-])C1CC1,C62825394_decoy,CP3A4,Decoy,0,-8.6206,-6.82,-4.04,-6.065370313420592
NC(=O)Cc1ccccc1NC(=O)NCCCc1cccc(Br)c1,C66667901_decoy,CP3A4,Decoy,0,-8.87854,-8.1,-3.0,-9.22271428261541
NC(=O)Nc1ccc(NC(=O)CSc2cccc3cccc(Cl)c23)cc1,C25881815_decoy,CP3A4,Decoy,0,-9.3042,-8.74,-2.98,-8.016891862853084
CCC(=O)Nc1ccc(NC(=O)NC[C@@]2(O)CCCc3ccccc32)cc1,C66952297_decoy,CP3A4,Decoy,0,-9.04911,-9.18,-4.4,-7.795922135121387
Cc1ccc(NC(=O)C(=O)N[C@H](c2ccc(C(C)C)cc2)C(C)C)cc1C(N)=O,C67492927_decoy,CP3A4,Decoy,0,-9.80577,-8.73,-2.18,-8.061005895000083
COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)[NH2+][C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1OC,C02131330_decoy,CP3A4,Decoy,0,-10.3909,-10.29,-2.41,-8.553445601161375
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)Cl)[NH+](C)C1,C03978080_decoy,CP3A4,Decoy,0,-7.54407,-7.6,-2.55,-6.770555407766847
Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21,C02130545_decoy,CP3A4,Decoy,0,-9.80478,-10.17,-1.51,-8.053965808064817
NC(=O)c1ccc(C(=[NH2+])NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,C01048988_decoy,CP3A4,Decoy,0,-8.27247,-9.78,-3.15,-7.648281002195683
COc1cc(/C=N/NC(N)=[NH2+])cc(Br)c1OCc1ccccc1Cl,C06180896_decoy,CP3A4,Decoy,0,-10.4717,-7.33,-2.87,-7.185983963878939
Cc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1C,C08153159_decoy,CP3A4,Decoy,0,-9.70833,-8.7,-2.42,-8.540960871109537
CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2,C08171273_decoy,CP3A4,Decoy,0,-8.33063,-9.02,-2.4,-8.736421926242375
CC[NH+]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1,C00850053_decoy,CP3A4,Decoy,0,-10.7539,-7.65,-4.36,-8.410659215257622
Cc1ccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,C08472765_decoy,CP3A4,Decoy,0,-9.62294,-8.94,-3.36,-8.489943506524668
Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1,C09484410_decoy,CP3A4,Decoy,0,-10.1094,12.15,-3.85,0.8067997376272696
Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(C)c1,C10156517_decoy,CP3A4,Decoy,0,-10.278,-8.23,-4.58,-8.219449717476671
Nc1nc(SCC[NH+]2CCCC2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,C10243492_decoy,CP3A4,Decoy,0,-9.62783,-8.08,-2.32,-8.7148904144151
O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1,C12501369_decoy,CP3A4,Decoy,0,-10.3581,-11.09,-1.46,-9.699118997976086
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O,C02130324_decoy,CP3A4,Decoy,0,-9.92311,-11.42,-3.08,-9.978829263640256
Cc1ccc(NC(=O)C[NH+](C)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,C13042260_decoy,CP3A4,Decoy,0,-8.66827,-8.55,-2.34,-7.881818480559106
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)[NH+](C)C1,C13298314_decoy,CP3A4,Decoy,0,-8.24896,-6.73,-2.26,-6.496963979309997
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2,C13640544_decoy,CP3A4,Decoy,0,-8.80278,-9.1,-1.77,-7.692894537125572
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1O)N2,C13640546_decoy,CP3A4,Decoy,0,-10.2219,-9.23,-2.23,-8.58685439636499
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)[NH+](C)C1,C15945335_decoy,CP3A4,Decoy,0,-7.98022,-7.36,-2.5,-6.5705331947631365
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)[NH+](C)C1,C16637537_decoy,CP3A4,Decoy,0,-7.96133,-7.84,-3.5,-7.010279412770428
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](C)Cl)[NH+](C)C1,C16696690_decoy,CP3A4,Decoy,0,-8.21581,-6.98,-3.91,-7.601927777899517
C=CCOC(=O)/N=c1/[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCC[NH+](C)C,C20504831_decoy,CP3A4,Decoy,0,-10.2137,-8.48,-3.72,-8.85751454808575
Cc1ccc(/C=N/Nc2nc(SCC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)n[nH]2)o1,C20834937_decoy,CP3A4,Decoy,0,-9.94216,-9.0,-3.02,-7.451382025291699
CC1(C)CC(NC(=O)CSc2n[nH]c(NN=C3CCCCCC3)n2)CC(C)(C)[NH2+]1,C20837743_decoy,CP3A4,Decoy,0,-10.6289,-8.88,-1.68,-7.132018288081602
Cc1cc(C)nc(/N=C(/NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)n1,C14161212_decoy,CP3A4,Decoy,0,-11.8579,-4.41,-1.83,-5.629390170056352
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)Cl)[NH+](C)C1,C22055025_decoy,CP3A4,Decoy,0,-8.33098,-7.51,-3.18,-6.759039902065297
CCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)C(C)C)cc1,C28731333_decoy,CP3A4,Decoy,0,-8.78599,-9.62,-2.94,-8.177993130767767
Cc1cc(C)c2c(N)c(C(=O)OCC(=O)NNC(=O)c3ccccc3F)sc2[nH+]1,C29033431_decoy,CP3A4,Decoy,0,-7.84169,-9.02,-2.13,-7.58380282293822
CCOc1cc(C[NH2+]C(C)(C)CO)c(Br)c(Br)c1OCC(N)=O,C36612917_decoy,CP3A4,Decoy,0,-10.3573,-6.13,-2.33,-6.847884469822425
CCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc(C(N)=O)c1C,C03477722_decoy,CP3A4,Decoy,0,-9.30186,-7.82,-3.43,-7.710085236225344
CCCCc1nc2c(o1)NC([NH3+])=C(C#N)[C@]21C(=O)Nc2ccc(Br)cc21,C39323856_decoy,CP3A4,Decoy,0,-8.88464,-9.9,-2.84,-7.102472623845598
CCCCc1nc2c(o1)NC([NH3+])=C(C#N)[C@@]21C(=O)Nc2ccc(Br)cc21,C39323857_decoy,CP3A4,Decoy,0,-8.15681,-8.89,-2.47,-7.245305097529701
CC1=C(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)[C@H](c2ccccc2)NO1,C39684242_decoy,CP3A4,Decoy,0,-10.7303,-11.41,-3.19,-11.737474038214506
Cc1c(C(=O)Sc2nc3ccccc3s2)oc2c1/C(=N/NC(N)=[NH2+])CC(C)(C)C2,C39856057_decoy,CP3A4,Decoy,0,-11.7957,-9.75,-4.54,-8.04968778600246
Nc1c(NN(c2ccccc2)c2ccccc2)nc[nH+]c1Nc1ccc2c(c1)OCO2,C40684841_decoy,CP3A4,Decoy,0,-10.7744,-10.91,-1.98,-9.85620620617224
CCCOc1c(Br)cc(Br)cc1C[NH2+]CCNC(=O)c1nonc1N,C40744431_decoy,CP3A4,Decoy,0,-8.34544,-6.69,-2.59,-7.18945951925727
Cc1ccc(S(=O)(=O)NNc2nc[nH+]c(N3CCCc4ccccc43)c2N)cc1,C40780231_decoy,CP3A4,Decoy,0,-8.6913,22.35,-2.55,5.4100322892029045
CC1(C)C[C@H]([NH2+]Cc2ccc(CO)o2)[C@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12,C43548061_decoy,CP3A4,Decoy,0,-9.39519,-8.09,-1.52,-8.06386828122151
CC[C@@H]([NH3+])Cc1c(OC)cc(C)c2c1Oc1c(c(C)c(O)c3c1[C@@H](O)OC3=O)OC2=O,C44409693_decoy,CP3A4,Decoy,0,-8.67702,-8.67,-1.77,-7.121010669582094
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C[C@@H]([NH3+])CO)c2O)c(C)c1O,C44463972_decoy,CP3A4,Decoy,0,-9.52942,-8.66,-2.61,-8.36504179322745
COC(=O)c1oc(-c2c3c([nH+]c4sc(C(N)=O)c(N)c24)CCCCCC3)cc1C,C49066854_decoy,CP3A4,Decoy,0,-8.69533,-9.59,-1.44,-7.705591347218367
C[C@@]([NH3+])(CCCOc1c(Br)cc([N+](=O)[O-])cc1Br)C(N)=O,C50441533_decoy,CP3A4,Decoy,0,-8.17297,-6.55,-3.4,-6.200497411195703
Nc1nc(N)nc(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,C23292023_decoy,CP3A4,Decoy,0,-9.96681,-9.19,-1.28,-9.24311663167991
Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1C,C14931143_decoy,CP3A4,Decoy,0,-8.7963,-8.56,-2.31,-9.005217458797114
Cc1ccc(NC(=O)C[NH+](C)CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1,C30542358_decoy,CP3A4,Decoy,0,-9.76577,-9.2,-3.07,-8.815646918620798
COc1cc([C@H]2NN=C3[NH+]=C(Nc4ccccc4)N=C(Nc4ccccc4)N32)ccc1O,C59226962_decoy,CP3A4,Decoy,0,-8.46811,-10.54,-1.37,-7.37103689310373
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,C39933575_decoy,CP3A4,Decoy,0,-9.60213,-3.99,-3.86,-5.071503221870238
NC(=O)[C@@H]1N[C@H](Nc2ccccc2)S[C@H]1NC(=O)[C@@H]1C=c2cc(Cl)ccc2=[NH+]1,C63686323_decoy,CP3A4,Decoy,0,-8.81863,-8.73,-1.8,-6.389122279086621
O=C(C[C@H]1CS[C@H](NC(=O)Nc2ccccc2)N1)NCCC1=c2ccccc2=[NH+]C1,C63686705_decoy,CP3A4,Decoy,0,-7.29326,-9.94,-2.15,-7.223577875239616
NC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(SC2CCCC2)cc1,C64073398_decoy,CP3A4,Decoy,0,-9.86431,-9.69,-4.19,-8.795963896893314
O=C(Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1)N/N=C/c1ccc(O)cc1O,C02069303_decoy,CP3A4,Decoy,0,-10.0017,-8.5,-2.22,-7.551025865376296
Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(Br)ccc2N)c1C,C08758393_decoy,CP3A4,Decoy,0,-8.96712,-7.97,-2.57,-7.238970518983208
Nn1cc(-c2ccccc2)nc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,C08758128_decoy,CP3A4,Decoy,0,-8.9644,-9.93,-5.4,-7.363568476371597
Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c2ccc(Br)cc2)cc1C,C08934244_decoy,CP3A4,Decoy,0,-8.95801,-8.24,-3.69,-8.111211347889775
Cc1sc2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)[nH]c(=O)c2c1C,C09128174_decoy,CP3A4,Decoy,0,-11.0475,-8.4,-2.51,-8.557356859611092
CC[C@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)OC,C10243562_decoy,CP3A4,Decoy,0,-8.91209,-7.56,-2.25,-8.124785926677283
CC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)OC,C10243565_decoy,CP3A4,Decoy,0,-9.32416,-8.15,-2.45,-8.412495798605397
CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1,C10453251_decoy,CP3A4,Decoy,0,-10.0901,-9.02,-4.18,-8.143815232324627
NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)s1,C11207937_decoy,CP3A4,Decoy,0,-9.06485,-9.75,-3.97,-8.530909305976126
O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCc1c[nH]c2ccccc12,C12297016_decoy,CP3A4,Decoy,0,-8.32284,-10.15,-3.52,-7.951434787067402
Cc1sc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1CSc1nnc(N)s1,C12372413_decoy,CP3A4,Decoy,0,-10.4181,-9.52,-3.09,-8.731905859740333
CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,C12573873_decoy,CP3A4,Decoy,0,-10.0334,-8.92,-3.09,-7.601360485151467
CCOc1ccc(-n2c(N)c3c(N)nc(N(CC)CC)c(C#N)c3c(C#N)c2=S)cc1,C02641158_decoy,CP3A4,Decoy,0,-8.18728,10.92,-2.12,1.341259236467531
O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2,C13640386_decoy,CP3A4,Decoy,0,-11.0675,-10.82,-2.12,-8.755751908235816
CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O,C14165944_decoy,CP3A4,Decoy,0,-9.49969,-9.27,-2.48,-10.46773391172088
C[C@@H]1CCc2c(sc3nc(SCc4nc(N)nc(N)n4)n(-c4ccccc4)c(=O)c23)C1,C17534947_decoy,CP3A4,Decoy,0,-8.82342,-9.95,-2.2,-7.932276769169065
Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(C)ccc4C)n3N)[nH]n2)cc1,C09541399_decoy,CP3A4,Decoy,0,-8.209,-10.07,-5.53,-7.974718305066035
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(O)cc2)cc1OC,C18197094_decoy,CP3A4,Decoy,0,-9.93307,-10.73,-2.59,-7.91320703946678
Cc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(N)(=O)=O,C19620454_decoy,CP3A4,Decoy,0,-9.68906,-9.04,-2.83,-8.955795337262938
O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)Nc1cccc(C(F)(F)F)c1,C20438155_decoy,CP3A4,Decoy,0,-8.91534,-7.82,-3.75,-6.461898154699696
CSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2ccc(C)cc2)n1N,C20826725_decoy,CP3A4,Decoy,0,-9.82574,-8.51,-2.89,-7.59528241827026
O=C(CSc1n[nH]c(N/N=C/c2c(O)ccc3ccccc23)n1)Nc1ccccc1F,C20907419_decoy,CP3A4,Decoy,0,-10.117,38.56,-2.11,10.52844449426913
Nn1c(N/N=C/c2cccs2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,C21318036_decoy,CP3A4,Decoy,0,-10.4527,-7.61,-3.16,-7.661443772138889
CC/C(=N\Nc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N)c1ccccc1,C21322768_decoy,CP3A4,Decoy,0,-8.57053,-8.92,-2.82,-6.5885681406182295
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,C21332068_decoy,CP3A4,Decoy,0,-10.3699,-10.54,-4.29,-9.652054278938738
Nc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c12)CCCC3,C23590604_decoy,CP3A4,Decoy,0,-8.17957,-10.22,-3.29,-7.827281550540607
O=C(N/N=C/c1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1,C04259722_decoy,CP3A4,Decoy,0,-9.68534,-8.84,-3.32,-7.232404590228548
C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1,C30839639_decoy,CP3A4,Decoy,0,-9.06518,-9.17,-2.32,-7.1142869277958045
Cc1cccc(C(O)(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)c2cccc(C)c2)c1,C03764599_decoy,CP3A4,Decoy,0,-9.59536,-11.08,-1.99,-10.37999797852282
NNc1nc2sccn2c1S(=O)(=O)Nc1cccc(I)c1,C37556172_decoy,CP3A4,Decoy,0,-8.69204,-7.05,-2.86,-7.131359470199039
CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,C01777238_decoy,CP3A4,Decoy,0,-11.2795,-8.29,-2.48,-8.448641138432542
Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2n[nH]c(N)n2)cc1,C08685887_decoy,CP3A4,Decoy,0,-10.4511,-9.72,-4.19,-7.666178775438751
COc1ccc(C2=C[C@H]([C@@H]3NN[C@H](SCc4cccc5ccccc45)N3N)N=N2)cc1,C39021362_decoy,CP3A4,Decoy,0,-10.1728,-9.28,-2.73,-7.374144108589245
COc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCc4cccc5ccccc45)N3N)N=N2)cc1,C39021364_decoy,CP3A4,Decoy,0,-10.1354,-9.43,-2.94,-6.80999629203765
O=C(C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)NNc1cccc(Br)c1,C39267169_decoy,CP3A4,Decoy,0,-9.35191,-8.74,-3.79,-8.679478712271221
CN1C(=O)c2sccc2N2[C@H](CCCC(=O)NCCc3c[nH]c4ccccc34)NN[C@H]12,C39370981_decoy,CP3A4,Decoy,0,-8.75414,-9.02,-1.61,-8.725776407536927
O=C(CCc1c[nH]c2ccccc12)NNC(=O)CN1c2ccccc2N[C@H]1C(F)(F)F,C39612797_decoy,CP3A4,Decoy,0,-7.75506,-8.72,-2.66,-7.332525182496083
COc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N/NC(N)=O)CC(C)(C)C3)cc1OC,C39856279_decoy,CP3A4,Decoy,0,-9.0673,-9.58,-4.26,-8.345505642321172
CCOc1cc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCO)ccc1O,C02360203_decoy,CP3A4,Decoy,0,-10.5933,-9.4,-2.34,-9.003349418036695
CCOc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCO)ccc1O,C38705033_decoy,CP3A4,Decoy,0,-9.89792,-8.84,-2.3,-8.679852521877336
COc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,C45481279_decoy,CP3A4,Decoy,0,-8.96611,-8.07,-2.36,-7.085242508542247
Cc1nc(C)c(C(=O)N/N=C/c2ccccc2O)cc1C(=O)N/N=C/c1ccccc1O,C48523150_decoy,CP3A4,Decoy,0,-9.06931,4.08,-3.02,-1.889035677768088
CCc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1,C20610580_decoy,CP3A4,Decoy,0,-10.342,-10.23,-4.77,-8.348355880740437
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)c(O)c(OC)c2)C(C#N)=C(N)O3)cc1,C09282253_decoy,CP3A4,Decoy,0,-8.79019,-8.34,-2.27,-8.078274831919884
Nc1nc(CSCC(=O)Nc2ccc(Br)cc2)nc(Nc2ccccc2)n1,C19223483_decoy,CP3A4,Decoy,0,-8.82354,-9.46,-2.57,-7.08433122443982
Nc1nc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nc2sc3c(c12)CCCCC3,C12479862_decoy,CP3A4,Decoy,0,-10.1332,-8.83,-2.84,-6.745117805233953
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3cc[nH]c3c2)c1,C33227267_decoy,CP3A4,Decoy,0,-8.34929,-9.63,-1.96,-9.397042823551908
CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1,C59810508_decoy,CP3A4,Decoy,0,-11.3026,-8.29,-2.33,-8.206557187979234
CC(=O)Nc1ccc(NCC(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)cc1,C66191006_decoy,CP3A4,Decoy,0,-8.39111,-8.78,-2.12,-7.061039586490144
Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C)c4C)n3N)n[nH]2)cc1,C09540851_decoy,CP3A4,Decoy,0,-8.64915,-9.87,-4.21,-7.74810016469941
CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)C4CCC4)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)CC1,C04222463_decoy,CP3A4,Decoy,0,-11.4736,-10.06,-1.95,-9.716102926918111
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCC(=O)Nc3ccc(Br)cc3C)C2=O)cc1,C08635170_decoy,CP3A4,Decoy,0,-8.53185,-9.44,-3.27,-8.39572628576452
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,C08791427_decoy,CP3A4,Decoy,0,-9.80419,-10.78,-4.39,-10.002684733849923
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1,C09231377_decoy,CP3A4,Decoy,0,-10.9048,-8.98,-2.75,-8.85684369223864
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1cccc(NC(=O)c2cccs2)c1,C09253458_decoy,CP3A4,Decoy,0,-10.3859,-10.5,-3.01,-8.895521679961558
Cc1ccccc1Nc1nc(N)nc(CSCC(=O)N(C)Cc2ccccc2Br)n1,C09367832_decoy,CP3A4,Decoy,0,-9.91745,-8.98,-4.39,-8.117043524634347
CCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccc(Br)s2)c(=O)[nH]c1=O,C09592516_decoy,CP3A4,Decoy,0,-9.31041,-7.92,-2.41,-8.206367850270473
Cc1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(Br)c1,C11441287_decoy,CP3A4,Decoy,0,-10.4148,-9.36,-2.57,-9.384892448420803
CON=C1CCCc2c(C(=O)NNC(=O)Nc3ccc(OC(F)(F)F)cc3)sc(SC)c21,C12367081_decoy,CP3A4,Decoy,0,-9.8496,-8.54,-3.79,-7.708458381152223
Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccco1,C12502790_decoy,CP3A4,Decoy,0,-8.73176,-7.96,-3.26,-7.911740752203792
NC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3cccs3)c(-c3cccs3)s2)=NN1c1ccc(F)cc1,C12739316_decoy,CP3A4,Decoy,0,-10.5339,-9.16,-3.77,-10.777619739745973
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21,C12887722_decoy,CP3A4,Decoy,0,-9.7845,-11.71,-3.39,-10.422049705057525
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F,C09344407_decoy,CP3A4,Decoy,0,-8.71612,-10.43,-0.93,-8.137062688032865
COC(=O)NNC(=S)NC(=O)COc1ccc2cc(Br)ccc2c1Br,C13976639_decoy,CP3A4,Decoy,0,-9.78355,-7.79,-2.98,-6.786357037028811
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,C13998107_decoy,CP3A4,Decoy,0,-10.3805,-8.39,-3.58,-8.443665669765863
CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OCC,C15799147_decoy,CP3A4,Decoy,0,-9.55291,-7.51,-2.99,-6.800493633787959
Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1S(=O)(=O)Nc1ccc(Br)cc1,C15895824_decoy,CP3A4,Decoy,0,-10.2089,-9.06,-2.39,-8.477797662460011
O=C(NNC(=O)c1ccccc1Br)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,C17358868_decoy,CP3A4,Decoy,0,-9.69714,-9.21,-1.5,-7.773664048529952
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC,C18198577_decoy,CP3A4,Decoy,0,-10.7744,-9.65,-1.89,-8.541959276938139
C[C@@H]1CCc2c(sc3nc(SCC(N)=O)n(NC(=O)CSCc4ccccc4)c(=O)c23)C1,C20562871_decoy,CP3A4,Decoy,0,-12.2343,-8.74,-2.03,-9.70157028674286
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(O)c(OC)c2)c1,C20885299_decoy,CP3A4,Decoy,0,-10.392,-10.18,-1.43,-10.812142624670638
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc23)cc(OC)c1OC,C20886105_decoy,CP3A4,Decoy,0,-10.5929,-11.57,-2.81,-9.04723785025225
Cc1c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cccc1[N+](=O)[O-],C21595923_decoy,CP3A4,Decoy,0,-10.0807,-10.31,-1.72,-8.312570989484152
Cc1c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)sc2[nH]c(Cc3ccccc3)nc(=O)c12,C21971125_decoy,CP3A4,Decoy,0,-10.7487,-10.95,-1.46,-8.956075175178128
Cc1ccc(C)c(SCc2nc(=O)c3c(C)c(C(=O)NCCNC(=O)c4ccco4)sc3[nH]2)c1,C25520897_decoy,CP3A4,Decoy,0,-10.2193,-10.22,-4.09,-9.808116377685844
C[C@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@@]21C,C31163954_decoy,CP3A4,Decoy,0,-10.8745,-11.95,-1.72,-9.83898674154416
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1c(C)nn(C)c1C,C35678737_decoy,CP3A4,Decoy,0,-10.2579,-11.03,-4.37,-9.734347449027917
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)Nc1ccc(Cl)cc1,C36735304_decoy,CP3A4,Decoy,0,-10.7294,-9.78,-3.84,-9.213841097451269
CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)cc1,C08593899_decoy,CP3A4,Decoy,0,-9.46487,-9.95,-3.43,-8.486325477491993
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)c2C(N)=O)C1,C04177427_decoy,CP3A4,Decoy,0,-10.7192,-10.19,-4.44,-8.969047935459033
Cc1ccc(N[C@@H]2[C@H](C#N)C3=C(COC(C)(C)C3)C3=NN[C@H](SCc4nc5ccccc5[nH]4)N32)cc1,C38752558_decoy,CP3A4,Decoy,0,-8.51797,-9.81,-1.72,-8.0002494021148
CC(C)c1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,C16718114_decoy,CP3A4,Decoy,0,-9.66607,-12.26,-3.86,-10.172432506537758
C[C@@H](Oc1c(-c2ccccc2)oc2ccccc2c1=O)C(=O)Nc1sc2c(c1C(N)=O)CCCC2,C40167887_decoy,CP3A4,Decoy,0,-9.88934,14.75,-2.61,1.721944450685268
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]4(C)[C@@H]3CC[C@]21C,C43736913_decoy,CP3A4,Decoy,0,-11.2854,-11.31,-3.18,-11.244254727902693
Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C(=O)NCC(F)(F)F)cc3)[nH]c(=O)c2c1C,C45328636_decoy,CP3A4,Decoy,0,-9.5788,-9.22,-3.4,-8.205961835779735
CNc1c(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)n(C)c(=O)n1-c1ccc(F)cc1,C45817770_decoy,CP3A4,Decoy,0,-9.27891,2.6,-3.76,-2.912090038937956
Cc1occc1C(=O)Nc1cc(NC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1F,C46790724_decoy,CP3A4,Decoy,0,-9.19382,-8.97,-2.45,-7.354214245686863
O=C(CNC(=O)c1ccc(F)cc1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21,C01240262_decoy,CP3A4,Decoy,0,-8.79718,6.79,-3.59,-0.8122193390415787
C[C@H](NC(=O)c1ccccc1)C(=O)N/N=C1/C(=O)Nc2c(Br)cc(Br)cc21,C03195128_decoy,CP3A4,Decoy,0,-9.51475,-7.76,-2.63,-7.5301439939727075
CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2s1,C57313078_decoy,CP3A4,Decoy,0,-10.4463,-9.27,-4.42,-9.818894580545567
C/C(=N/NC(=O)CCCSc1nnc(-c2ccccc2Br)n1N)c1ccc(C)cc1,C58991044_decoy,CP3A4,Decoy,0,-10.0624,-9.56,-1.68,-10.3433917776043
Nn1c(SCC(=O)Nc2cccc(N3CCCC3=O)c2)nnc1-c1ccccc1Br,C59264878_decoy,CP3A4,Decoy,0,-9.61006,-9.62,-2.85,-8.837764540932618
O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc([N+](=O)[O-])cc1,C59365893_decoy,CP3A4,Decoy,0,-9.76202,0.77,-3.96,-3.5498341933320705
N#C[C@H](C(N)=O)[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,C59461869_decoy,CP3A4,Decoy,0,-8.8686,-10.52,-2.14,-8.485240767481852
C/C(=N/c1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,C13893436_decoy,CP3A4,Decoy,0,-9.89772,-10.5,-4.1,-8.539146482286675
Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1,C13546501_decoy,CP3A4,Decoy,0,-10.7925,-9.13,-3.67,-7.5548566459317374
CCN[C@H]1NN=C(SCC2=NC(=O)C3=C(C)[C@@H](C(=O)Nc4ccc(C)cc4C)SC3=N2)S1,C39937709_decoy,CP3A4,Decoy,0,-10.921,-10.34,-3.52,-8.72965267796964
C[C@@H]1CCc2c(sc(NC(=O)CSC3=NC(=O)C4=C5CCCC[C@@H]5SC4=N3)c2C(N)=O)C1,C39943331_decoy,CP3A4,Decoy,0,-12.42,-10.68,-2.92,-9.866945038178145
Cc1ccc(S(=O)(=O)N[C@H]2Nc3ccc(NC(=O)[C@@H]4C=C(c5cccs5)N=N4)cc3S2)cc1,C63600832_decoy,CP3A4,Decoy,0,-11.1311,-9.89,-3.82,-9.640611165137708
O=c1[nH]c2cc([C@H]3N[C@@H](c4ccccc4Br)NO3)ccc2c(=O)n1CCc1ccccc1,C64871249_decoy,CP3A4,Decoy,0,-9.96219,-10.14,-3.46,-7.618661950044258
Cc1cc(C)c2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2,C08790268_decoy,CP3A4,Decoy,0,-10.0906,-10.92,-2.33,-10.03608806047751
COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](CC(N)=O)[NH2+][C@]12C(=O)Nc1ccc(Br)cc12,C09041446_decoy,CP3A4,Decoy,0,-10.8155,-9.15,-2.14,-8.011437317821901
CCc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NC[C@H]2CCC[NH+]2CC)cc1,C09836189_decoy,CP3A4,Decoy,0,-9.78265,-9.24,-1.75,-8.729959384863282
NC1=[NH+][C@@H](c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)n2c(nc3ccccc32)N1,C10059076_decoy,CP3A4,Decoy,0,-11.7016,5.92,-1.73,-2.078635402183086
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1,C12881911_decoy,CP3A4,Decoy,0,-11.2461,5.03,-2.5,-2.540122725039641
CC[NH+]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)c2C(N)=O)C1,C02316646_decoy,CP3A4,Decoy,0,-10.4848,-8.19,-3.33,-8.455240902441055
COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)C[NH2+]CCc2ccccc2)sc2c1CCC2,C15946669_decoy,CP3A4,Decoy,0,-10.0582,-9.33,-2.19,-7.921598367313299
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[NH2+]Cc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1,C15946821_decoy,CP3A4,Decoy,0,-10.5896,-9.92,-4.06,-10.179890411656665
COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H](CC(N)=O)[NH2+][C@@]12C(=O)Nc1ccc(Br)cc12,C16027182_decoy,CP3A4,Decoy,0,-10.4117,-8.85,-3.79,-8.880575916834362
Cc1ccccc1NCc1nnc(SCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)n1-c1ccccc1,C20831419_decoy,CP3A4,Decoy,0,-9.60844,-11.2,-4.3,-9.87382268714695
NC(=O)c1c(NC(=O)C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)sc2c1CCCC2,C22921522_decoy,CP3A4,Decoy,0,-10.0623,-10.15,-3.02,-9.794079122602566
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1,C25510532_decoy,CP3A4,Decoy,0,-9.89408,-9.67,-3.11,-8.990325715678042
CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=[NH+]\c3ccc(C)c(O)c3)sc2c1,C09635633_decoy,CP3A4,Decoy,0,-11.1252,-9.06,-1.98,-8.311579526826355
Cc1ccc(NC(=O)C[NH+]2CCN(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)OC4)CC2)cc1,C34785179_decoy,CP3A4,Decoy,0,-8.4602,-10.09,-2.17,-7.414413923299536
Cc1cc(C)cc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3[nH+]c4ccccc4nc32)c1,C02355320_decoy,CP3A4,Decoy,0,-9.97665,-9.56,-2.59,-9.026588224608613
NC1=[NH+][C@@H](c2cccc(Br)c2)NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=N1,C39448905_decoy,CP3A4,Decoy,0,-11.1879,-11.43,-3.13,-10.095388384609258
NC1=[NH+][C@H](c2cccc(Br)c2)NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=N1,C39448906_decoy,CP3A4,Decoy,0,-10.6437,-11.59,-2.87,-8.856331890262366
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(c4ccccc4O)C(Cc4ccccc4)=C[C@@H]3C[C@@H]2CO1,C39467039_decoy,CP3A4,Decoy,0,-10.355,-3.6,-4.3,-4.625983394471811
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@H]3C=C(Cc4ccccc4)C(c4ccccc4O)=C[C@H]3C[C@H]2CO1,C39467089_decoy,CP3A4,Decoy,0,-8.98463,10.48,-3.93,0.5345006942115587
CC(C)S(=O)(=O)C1=C[C@@H]2C[NH+]3N[P@@](=O)(c4ccccc4O)OC[C@@H]3C[C@@H]2C=C1c1ccccc1O,C39467134_decoy,CP3A4,Decoy,0,-9.96763,29.45,-3.21,7.044995168668218
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(O)C(S(=O)(=O)Oc4ccccc4)=C[C@@H]3C[C@@H]2CO1,C39467575_decoy,CP3A4,Decoy,0,-9.2508,-11.08,-1.93,-8.029256075695635
CC(C)S(=O)(=O)C1=C[C@@H]2C[C@@H]3CO[P@](=O)(c4ccccc4O)N[NH+]3C[C@@H]2C=C1c1ccccc1O,C39467606_decoy,CP3A4,Decoy,0,-9.60418,9.09,-4.08,-0.205123107951763
CC(C)S(=O)(=O)C1=C[C@H]2C[C@H]3CO[P@](=O)(c4ccccc4O)N[NH+]3C[C@@H]2C=C1c1ccccc1O,C39467612_decoy,CP3A4,Decoy,0,-9.43334,48.31,-1.64,14.472203359904707
CS[C@H]1C[NH+]([C@@H](CNc2ccccc2O)c2ccc(S(=O)(=O)Oc3ccccc3)cc2)CCN1,C39534272_decoy,CP3A4,Decoy,0,-10.8239,-8.95,-4.74,-9.578574903213887
O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)CC12CC[NH2+]CC2,C39597637_decoy,CP3A4,Decoy,0,-9.85747,7.48,-3.01,-1.0069679087426733
O=C(NCCc1c[nH]c2ccccc12)[C@H]1CN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC12CC[NH2+]CC2,C39597665_decoy,CP3A4,Decoy,0,-8.74701,-10.16,-2.83,-8.583059430912696
Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(C(=O)c4ccc(C)c(F)c4F)CC34CC[NH2+]CC4)c2c1,C39656002_decoy,CP3A4,Decoy,0,-10.7201,-11.13,-2.34,-9.47656642025383
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccc(C)cc34)C3(CC[NH2+]CC3)C2)C1,C39656086_decoy,CP3A4,Decoy,0,-9.84276,-10.5,-3.06,-9.389762730071883
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)C1,C39684188_decoy,CP3A4,Decoy,0,-9.90278,-10.96,-4.22,-9.273835351221916
CC(C)[C@H](NC(=O)[C@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685729_decoy,CP3A4,Decoy,0,-10.3175,-10.51,-3.64,-10.999347030879443
Cc1ccc(C(=O)N2C[C@H](C(=O)NCCNC(=O)Cc3cccc4ccccc34)C3(CC[NH2+]CC3)C2)cc1,C39691300_decoy,CP3A4,Decoy,0,-10.1728,-12.0,-3.28,-10.891531299873172
Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)oc2c1/C(=N/NC(=O)c1cccc3ccccc13)CCC2,C40813629_decoy,CP3A4,Decoy,0,-11.6337,12.08,-3.05,0.1770243422178513
Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2,C40825938_decoy,CP3A4,Decoy,0,-11.0475,9.27,-3.4,-0.8840443481851112
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3c(C)[nH]c4ccc(C#N)cc34)C3(CC[NH2+]CC3)C2)cc1C,C44714591_decoy,CP3A4,Decoy,0,-10.8946,-11.3,-2.61,-10.845004847944226
Cc1ccc(C(=O)N2C[C@H](C(=O)NCCc3c(C)[nH]c4ccc(C#N)cc34)C3(CC[NH2+]CC3)C2)c(C)c1,C44714633_decoy,CP3A4,Decoy,0,-11.0914,-11.47,-3.38,-11.11816890381277
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@]2(C#N)C(N)=[NH+]C(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]21C#N,C12462568_decoy,CP3A4,Decoy,0,-11.4909,-12.71,-4.45,-10.343063036744704
Cc1ccc2nc([C@@H](C)NC(=O)[C@H]3CN(C(=O)c4c(F)ccc(Cl)c4F)CC34CC[NH2+]CC4)[nH]c2c1,C44737649_decoy,CP3A4,Decoy,0,-11.1887,-10.89,-2.85,-9.192633691641571
Cc1ccc2nc([C@H](C)NC(=O)[C@H]3CN(C(=O)c4c(Cl)ccc(C)c4F)CC34CC[NH2+]CC4)[nH]c2c1,C44737290_decoy,CP3A4,Decoy,0,-10.9275,-10.58,-3.34,-9.40924112118982
Cc1ccc2nc([C@H](C)NC(=O)[C@@H]3CN(C(=O)c4cc(C)nn4C(C)(C)C)CC34CC[NH2+]CC4)[nH]c2c1,C39695817_decoy,CP3A4,Decoy,0,-10.552,-10.73,-1.97,-9.349377320124612
Cc1ccc2nc([C@@H](C)NC(=O)[C@@H]3CN(C(=O)c4csc5ccccc45)CC34CC[NH2+]CC4)[nH]c2c1,C39695832_decoy,CP3A4,Decoy,0,-11.5394,-10.87,-2.12,-10.174560465315109
Cc1ccc2nc([C@H](C)NC(=O)[C@@H]3CN(C(=O)c4csc5ccccc45)CC34CC[NH2+]CC4)[nH]c2c1,C39695833_decoy,CP3A4,Decoy,0,-9.61665,-10.78,-4.01,-8.74632637424753
Cc1ccc2nc([C@@H](C)NC(=O)[C@H]3CN(C(=O)c4csc5ccccc45)CC34CC[NH2+]CC4)[nH]c2c1,C44737493_decoy,CP3A4,Decoy,0,-10.8372,-11.85,-3.44,-11.760300370638609
Cc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o/c1=[NH+]\c1ccc(S(N)(=O)=O)cc1,C59170450_decoy,CP3A4,Decoy,0,-9.86448,-11.55,-2.08,-10.428321117864147
Cc1ccccc1NC(=O)c1cc2cc(Br)ccc2o/c1=[NH+]\c1ccc(S(N)(=O)=O)cc1,C59170453_decoy,CP3A4,Decoy,0,-11.6032,-10.62,-3.16,-10.053964495151284
CCOc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)/c(=[NH+]/c3ccc(S(N)(=O)=O)cc3)oc12,C59170473_decoy,CP3A4,Decoy,0,-9.87927,10.8,-2.08,0.3734462595429148
Cc1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3o/c2=[NH+]\c2ccc(S(N)(=O)=O)cc2)cc1C,C59170476_decoy,CP3A4,Decoy,0,-10.8406,-11.06,-3.65,-9.119767835009284
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccc(Cl)cc2)cc1,C59170529_decoy,CP3A4,Decoy,0,-9.72743,-10.17,-2.13,-8.07476772887827
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C,C35361452_decoy,CP3A4,Decoy,0,-12.0441,-9.82,-2.27,-9.258924231039645
O=C(NCCC1=c2cc(F)ccc2=[NH+]C1)c1ccc2c(c1)S[C@H](NS(=O)(=O)c1ccccc1)N2,C63279902_decoy,CP3A4,Decoy,0,-10.0237,-10.21,-2.38,-11.441028376660825
CC[C@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H](c2c([O-])[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)[NH2+]1,C63386254_decoy,CP3A4,Decoy,0,-10.1585,-10.57,-1.17,-9.740419872366656
Cc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1,C02531371_decoy,CP3A4,Decoy,0,-9.73123,-10.96,-4.67,-11.293101020335346
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c1,C02532129_decoy,CP3A4,Decoy,0,-9.11838,2.66,-2.01,-2.5276493405481326
CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CCCCC1,C04080784_decoy,CP3A4,Decoy,0,-11.5873,-10.34,-3.74,-9.61770975804589
C[C@@H]1CCc2sc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)cc2C1,C03363342_decoy,CP3A4,Decoy,0,-11.4442,-10.47,-3.97,-8.66871728339717
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,C08385424_decoy,CP3A4,Decoy,0,-9.96421,-10.33,-3.84,-9.547395557600366
C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(=O)Nc2cccc3ccccc23)C1,C08445664_decoy,CP3A4,Decoy,0,-11.199,-11.5,-2.63,-10.337087631234487
Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(C2CC2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCC2)C1(C)C,C08696033_decoy,CP3A4,Decoy,0,-9.55859,-10.94,-3.73,-10.158406563500414
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1,C06143585_decoy,CP3A4,Decoy,0,-9.77451,-6.71,-3.94,-7.319656403261366
Cc1ccc(NC(=O)c2sc3ncn(CC(=O)Nc4cccc(Cl)c4Cl)c(=O)c3c2C)c(C)c1,C01970705_decoy,CP3A4,Decoy,0,-10.9834,-10.64,-2.93,-9.144048371654703
COc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1NC(=O)c1cccs1,C08900810_decoy,CP3A4,Decoy,0,-11.6038,-8.68,-3.78,-8.335045281247577
Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1,C09116267_decoy,CP3A4,Decoy,0,-9.57828,-10.76,-2.49,-10.161072607693756
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12,C09886399_decoy,CP3A4,Decoy,0,-9.61144,-9.72,-2.07,-9.76956070111418
CCOc1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1Br,C10040846_decoy,CP3A4,Decoy,0,-10.585,-8.75,-3.82,-9.076902814232684
O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1Br,C12278490_decoy,CP3A4,Decoy,0,-9.43664,-10.52,-4.99,-8.647041057003205
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Cl)cc3)C3=C2CCCC3=O)sc2c1CCCCC2,C03669392_decoy,CP3A4,Decoy,0,-11.7761,3.49,-3.1,-3.582708450735394
CC(=O)N(C)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1,C12498480_decoy,CP3A4,Decoy,0,-11.0144,-7.8,-4.99,-8.689866545284088
Cn1c(SCc2ccccc2Cl)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N,C01034705_decoy,CP3A4,Decoy,0,-10.8911,-10.86,-3.45,-9.490163179992182
CSCC[C@H](NC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12)c1nc2ccccc2[nH]1,C13147660_decoy,CP3A4,Decoy,0,-11.1394,-9.47,-4.55,-9.790257479752244
CC(=O)Nc1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1F)N2,C13381898_decoy,CP3A4,Decoy,0,-7.53313,-10.1,-2.02,-9.142212599708758
O=C(COc1ccc(Br)cc1Br)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1,C13616063_decoy,CP3A4,Decoy,0,-9.64199,-8.21,-1.86,-10.90388257539272
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@@H]32)cc(OC)c1OC,C13640625_decoy,CP3A4,Decoy,0,-10.321,-10.89,-3.7,-9.144883156233725
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)ccc2C)cc1Br,C14361171_decoy,CP3A4,Decoy,0,-11.0265,-8.92,-4.4,-9.383929824657397
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(C)cc(C)c4)cc3[C@@H]3C=CC[C@H]32)ccc1OC(C)=O,C14468571_decoy,CP3A4,Decoy,0,-10.7967,-9.91,-1.84,-9.319134083088649
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O,C14468761_decoy,CP3A4,Decoy,0,-11.2696,-10.1,-1.9,-9.037360609853252
Cc1cc(C)c2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccc(C)n3)cc1)C(C)(C)N2,C22848077_decoy,CP3A4,Decoy,0,-11.4848,-11.05,-2.75,-9.05402451178412
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12,C08900555_decoy,CP3A4,Decoy,0,-9.18806,-9.21,-2.01,-7.693059566562674
O=C(Nc1ccc2ccccc2c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1,C28308901_decoy,CP3A4,Decoy,0,-9.76872,-10.58,-4.61,-8.671133798501018
Cc1c(CN(C)[C@H](CO)Cc2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12,C28822536_decoy,CP3A4,Decoy,0,-10.6839,-9.35,-4.2,-8.221682679179763
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C,C35189796_decoy,CP3A4,Decoy,0,-11.4339,-9.78,-3.42,-10.145588950069516
CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)(C)C)[C@@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1,C36066224_decoy,CP3A4,Decoy,0,-10.7968,-9.84,-1.82,-9.31820506453529
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(O)cc2)N(C)C(=O)[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)cc1,C36525527_decoy,CP3A4,Decoy,0,-9.64716,-11.51,-3.28,-9.183651360059883
CC(C)(C)CC(C)(C)NC(=O)[C@@H](C(c1ccccc1)c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1)C(C)(C)C,C36591372_decoy,CP3A4,Decoy,0,-9.39307,-9.22,-2.05,-11.053385594612813
CCCCNC(=O)[C@H](c1ccccc1O)N(Cc1ccc(C)o1)C(=O)Cc1ccc(Br)cc1,C36595170_decoy,CP3A4,Decoy,0,-9.34908,-8.97,-4.93,-9.137630971197597
CCc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1,C08589056_decoy,CP3A4,Decoy,0,-9.81272,-10.19,-2.47,-9.540603746218276
Cc1cc(Br)c2c(c1)/C(=N\NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1)C(=O)N2C,C27475129_decoy,CP3A4,Decoy,0,-8.74876,-8.57,-1.82,-9.023534557359264
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CCc1ccccc1,C38653313_decoy,CP3A4,Decoy,0,-10.565,-12.27,-1.82,-10.333426729979642
COc1ccc(/C=C2\C[C@H](C(C)(C)C)CC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2)cc1OC,C39324422_decoy,CP3A4,Decoy,0,-10.9334,-2.05,-4.27,-5.867235773488234
C[C@@]1(c2ccccc2O)CN(O)C(=O)N1CC1(C2CCCCC2)CCN(I)CC1,C39488254_decoy,CP3A4,Decoy,0,-10.1219,-9.58,-3.25,-8.724458273556328
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)c(C)c1,C39753971_decoy,CP3A4,Decoy,0,-9.97048,-9.3,-2.79,-8.544068614685427
CC(C)c1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1,C39836410_decoy,CP3A4,Decoy,0,-11.2605,-9.32,-3.14,-9.2604856019416
N#C/C(=C\c1cccc(Br)c1)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2,C39992573_decoy,CP3A4,Decoy,0,-10.7316,-8.51,-3.1,-9.019453810213983
Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2cccc(Oc4ccccc4)c2)N(Cc2ccco2)C3=O)cc1Cl,C39914604_decoy,CP3A4,Decoy,0,-9.73275,-10.52,-4.32,-8.962419571168143
Cc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2,C40812950_decoy,CP3A4,Decoy,0,-10.6055,-10.6,-3.49,-12.93503783490709
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](CC2CCCCC2)(C(=O)[O-])[NH2+][C@H]3c2ccc(Cl)s2)cc1,C33916259_decoy,CP3A4,Decoy,0,-11.0026,-10.13,-1.81,-9.005153463421264
O=C(Cc1ccccc1)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl,C43751617_decoy,CP3A4,Decoy,0,-8.99931,-9.45,-1.58,-8.39519282638304
C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,C36625090_decoy,CP3A4,Decoy,0,-11.4924,-10.37,-3.27,-13.48528030776909
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@H]2c1c(O)ccc2ccccc12,C22842002_decoy,CP3A4,Decoy,0,-10.2973,-11.54,-1.42,-8.921050174386757
O=S(=O)(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2,C58847739_decoy,CP3A4,Decoy,0,-10.9139,-11.08,-3.88,-8.485015701738076
CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@]12C(=O)Nc1ccccc12,C61954442_decoy,CP3A4,Decoy,0,-10.2724,-11.22,-3.67,-9.789747256260217
CC[NH+](CC)c1ccc([C@@H]2CC([C@@H]3C(=O)[NH+]=c4ccc(Cl)cc4=C3c3ccccc3)=NN2C(C)=O)cc1,C63991392_decoy,CP3A4,Decoy,0,-11.2994,-9.67,-3.29,-8.768269036125368
CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1,C06134205_decoy,CP3A4,Decoy,0,-11.16,-9.55,-4.36,-9.664933957276247
CC(C)CCNC(=O)[C@H](CC(C)C)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)C1CCCC1,C06134374_decoy,CP3A4,Decoy,0,-11.5804,-8.97,-4.37,-9.518230388201047
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1,C06190850_decoy,CP3A4,Decoy,0,-10.5432,-11.33,-3.26,-9.842835316254249
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1,C06462048_decoy,CP3A4,Decoy,0,-10.1774,-8.94,-3.48,-9.451156942328074
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C,C06462132_decoy,CP3A4,Decoy,0,-9.13137,-9.24,-1.72,-8.633606224807707
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1,C06462200_decoy,CP3A4,Decoy,0,-9.99707,-9.48,-4.49,-9.448085633336923
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1,C06860687_decoy,CP3A4,Decoy,0,-9.5217,-9.0,-4.01,-9.741284435413505
Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCCC4)c(N)c3c2-c2ccco2)c(C)c1,C09937258_decoy,CP3A4,Decoy,0,-10.8074,-9.76,-3.45,-8.640921453972307
CCOC(=O)c1sc(NC(=O)c2sc(Nc3ccccc3)c(C#N)c2N)c(C(=O)OCC)c1C,C03624378_decoy,CP3A4,Decoy,0,-10.4945,-8.62,-3.56,-7.92481406214747
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1C,C12473808_decoy,CP3A4,Decoy,0,-10.3382,-8.8,-2.65,-9.220249483956886
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c(C)c1,C12473823_decoy,CP3A4,Decoy,0,-10.7876,-10.09,-3.39,-9.97343538833117
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1,C12477077_decoy,CP3A4,Decoy,0,-10.2978,-8.66,-4.1,-10.099247662209416
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)c(C)c1,C12480033_decoy,CP3A4,Decoy,0,-9.54625,-9.65,-3.64,-8.954010267489855
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1,C12711434_decoy,CP3A4,Decoy,0,-9.30737,-9.39,-4.61,-9.569119385812852
Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)COc1ccc(C(C)(C)C)cc1,C13976402_decoy,CP3A4,Decoy,0,-10.0989,-9.91,-2.75,-9.39543030704357
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Nc3ccccc3)cc2)NCCc2ccc(O)cc2)n1,C14158882_decoy,CP3A4,Decoy,0,-11.9757,-11.06,-4.07,-11.503568392970736
CC(C)NS(=O)(=O)c1cc(NCc2ccc(-c3ccco3)cc2)cc(C(=O)N[C@H]2CCCCNC2=O)c1,C14742805_decoy,CP3A4,Decoy,0,-10.4818,-9.58,-2.99,-9.070444059770187
Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCC(=O)Nc1c(F)cccc1F,C20827004_decoy,CP3A4,Decoy,0,-11.3253,-10.63,-4.42,-10.352512605191622
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(O)c3)n2)sc2c1CCCC2,C20906421_decoy,CP3A4,Decoy,0,-11.8507,-9.47,-5.12,-9.62351477324506
O=C(CSc1n[nH]c(N/N=C/c2cccc(O)c2)n1)Nc1nnc(SCc2ccccc2)s1,C20906441_decoy,CP3A4,Decoy,0,-12.3121,-9.55,-4.01,-8.329468666307243
CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1,C20907879_decoy,CP3A4,Decoy,0,-10.673,-9.08,-3.18,-8.690807446187721
COc1cc(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)ccc1Cl,C20912138_decoy,CP3A4,Decoy,0,-10.4954,-9.43,-3.66,-7.688092738657026
COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(Br)cc3)n2N)cc1,C20913987_decoy,CP3A4,Decoy,0,-9.90464,-9.57,-4.46,-7.423361044890549
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)cc3)n2N)cc1,C20917623_decoy,CP3A4,Decoy,0,-10.6668,-9.83,-3.82,-8.650742663164506
CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)cc1,C21082646_decoy,CP3A4,Decoy,0,-11.3876,-8.82,-3.74,-8.242515800952463
CCc1ccc(-c2n[nH]c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)n2)cc1,C21635849_decoy,CP3A4,Decoy,0,-9.67487,-9.56,-4.41,-8.725873230791626
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)cc1,C27023968_decoy,CP3A4,Decoy,0,-11.8954,-9.53,-2.18,-9.5852147382284
C=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)[C@H](C(=O)OCC=C)[C@@](C)(O)C[C@]12NNC(=S)N2,C33821850_decoy,CP3A4,Decoy,0,-10.4185,-8.51,-3.49,-8.910695265954287
CCCC(=O)N(Cc1ccco1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(O)cc1O,C36503008_decoy,CP3A4,Decoy,0,-9.16143,-9.11,-4.77,-10.264166286902917
CC(C)(C)CC(C)(C)NC(=O)[C@H](c1c(O)cc(O)cc1O)N(C(=O)CCS)c1ccccc1Cl,C36545790_decoy,CP3A4,Decoy,0,-11.6572,-9.79,-4.54,-10.072512523623397
CCCCNC(=O)[C@@H](c1c(O)cc(O)cc1O)N(C(=O)C[C@@H](C)c1ccccc1)c1ccccc1Cl,C36546063_decoy,CP3A4,Decoy,0,-9.43532,-10.18,-2.28,-9.64724034713584
CCCCNC(=O)[C@H](c1c(O)cc(O)cc1O)N(C(=O)C[C@@H](C)c1ccccc1)c1ccccc1Cl,C36546064_decoy,CP3A4,Decoy,0,-10.1384,-9.24,-2.94,-9.639606985137693
CCCCNC(=O)[C@@H](c1c(O)cc(O)cc1O)N(Cc1ccc(C)o1)C(=O)c1ccc([N+](=O)[O-])cc1,C36603027_decoy,CP3A4,Decoy,0,-8.80659,-9.22,-2.54,-8.190168511896513
CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3Br)n2N)n1,C36806329_decoy,CP3A4,Decoy,0,-10.7122,-10.58,-2.36,-8.392915960605349
Cc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCC(=O)Nc4ccc(Br)c(C)c4)N3N)N=N2)cc1,C39592268_decoy,CP3A4,Decoy,0,-11.1809,-9.53,-3.29,-7.996319096159264
O=C(C[C@H]1CS[C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)N1)NCCc1c[nH]c2ccccc12,C39707788_decoy,CP3A4,Decoy,0,-10.2958,-10.98,-3.2,-9.8804500803914
OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CCCOc2cccc3ccccc23)[C@H](O)[C@H](O)[C@@H]1O,C39916040_decoy,CP3A4,Decoy,0,-8.11687,-10.45,-5.01,-8.283760425629243
C[C@]1(CO)[C@H]2Cc3sc(Nc4cccc(O)c4)nc3[C@@H](CC(=O)Nc3ccccc3)[C@@]2(C)CC[C@H]1O,C43553725_decoy,CP3A4,Decoy,0,-11.8254,-11.44,-1.6,-10.827308992106015
Cc1ccc2c(c1)/C(=N/NC(=O)CCCCCCCC(=O)N/N=C1/C(=O)Nc3ccc(C)cc31)C(=O)N2,C18227717_decoy,CP3A4,Decoy,0,-9.73449,-9.24,-3.73,-8.789374073404032
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1,C01816268_decoy,CP3A4,Decoy,0,-12.1841,-11.11,-2.9,-10.85380650999733
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)c(OC)c3)n2)sc2c1CCC2,C58995278_decoy,CP3A4,Decoy,0,-11.2849,-9.21,-4.41,-9.021029444747256
CC(C)CNC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1,C59819186_decoy,CP3A4,Decoy,0,-12.2738,-8.51,-2.15,-8.869746836877486
C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cn1,C59830109_decoy,CP3A4,Decoy,0,-9.0715,-8.24,-4.4,-6.497221560990321
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3O)n2)sc2c1CCC2,C59830449_decoy,CP3A4,Decoy,0,-10.8802,-9.63,-3.9,-8.153510391708544
COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3[NH2+]CCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1OC,C13625602_decoy,CP3A4,Decoy,0,-10.6761,-10.21,-4.01,-9.980140954878337
[H]/N=C1\C(C(=O)NC2CCCCC2)=C(Nc2ccccc2)S[C@H]1C(=O)Nc1nc2ccc(C)cc2s1,C17836316_decoy,CP3A4,Decoy,0,-10.4347,8.69,-3.48,-0.6551610191559776
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2)cc1,C06156939_decoy,CP3A4,Decoy,0,-11.3177,-9.61,-2.93,-9.113983069603202
CCc1ccc(NC(=O)CS[C@H]2NN[C@@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2ccc(OC)cc2)cc1,C63489305_decoy,CP3A4,Decoy,0,-8.61286,-9.26,-2.49,-7.757687943931717
COc1ccc2c(c1)=C(CC[N-]/C(=N\C(=O)CS[C@@H]1N=N[C@@H](N)S1)Nc1nc(C)cc(C)n1)C[NH+]=2,C63493744_decoy,CP3A4,Decoy,0,-9.88796,-9.56,-3.66,-9.708377903384632
Cc1cc(C)nc(N/C(=N/C(=O)CS[C@H]2NN[C@@H](C)S2)[N-]CCC2=c3cc(Cl)ccc3=[NH+]C2)n1,C63867167_decoy,CP3A4,Decoy,0,-10.584,-8.77,-4.0,-9.77360125489368
C[C@]1(CO)[C@H]2Cc3sc(NCc4ccccc4)nc3[C@@H](CC(=O)NC3CC3)[C@]2(C)CC[C@H]1O,C03841020_decoy,CP3A4,Decoy,0,-9.18595,-9.52,-1.71,-9.158651044982031
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,C03938683_decoy,CP3A4,Decoy,0,-8.36852,-9.14,-2.45,-6.752157560086351
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,C04222368_decoy,CP3A4,Decoy,0,-9.67234,-8.36,-2.08,-8.442071346308802
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO,C04236588_decoy,CP3A4,Decoy,0,-11.5393,-8.73,-2.5,-9.288311503291098
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1,C01863104_decoy,CP3A4,Decoy,0,-12.0733,-8.52,-2.56,-8.796993882446383
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1,C08831319_decoy,CP3A4,Decoy,0,-8.21573,-7.69,-2.55,-6.324458699103888
CC(=O)NC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC(C)=O)c(C)c3)CCCCC2)cc1C,C09373057_decoy,CP3A4,Decoy,0,-11.5737,-9.37,-2.13,-11.010916174962665
O=C1NC(=S)S[C@@H]1CNc1ccc(Cc2ccc(NC[C@H]3SC(=S)NC3=O)cc2)cc1,C03065480_decoy,CP3A4,Decoy,0,-11.1057,1.28,-2.96,-3.92510239240714
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O,C03367156_decoy,CP3A4,Decoy,0,-8.82265,-8.19,-2.98,-8.6421243851073
CCc1c(C)sc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1C(N)=O,C10149792_decoy,CP3A4,Decoy,0,-9.79961,-8.45,-2.38,-8.900024423633642
Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2N)cc1,C03500228_decoy,CP3A4,Decoy,0,-7.79038,-10.25,-3.51,-7.534435830033898
NC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc2ccccc2c1Br,C12497066_decoy,CP3A4,Decoy,0,-10.729,-8.71,-3.93,-8.72769007491228
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br,C12498118_decoy,CP3A4,Decoy,0,-10.1068,-9.03,-2.79,-8.972278917190225
Cc1ccc(CNC(=O)NCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1,C12793927_decoy,CP3A4,Decoy,0,-9.51904,-9.06,-2.66,-8.524852455150288
CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1,C13985392_decoy,CP3A4,Decoy,0,-10.2066,-8.39,-4.71,-8.60494990334363
CC(C)NS(=O)(=O)c1cc(NCC2CCCCC2)cc(C(=O)N[C@H]2CCCCNC2=O)c1,C14530979_decoy,CP3A4,Decoy,0,-10.9234,-9.9,-3.28,-8.947353588734194
CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,C15569237_decoy,CP3A4,Decoy,0,-8.66164,-9.1,-1.89,-7.219982908532347
Cc1ccccc1NC(=S)NC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1,C16362955_decoy,CP3A4,Decoy,0,-10.7051,-10.18,-1.94,-13.058717166495803
CC1(C)[C@@H](CC(=O)N[C@@H](O)C(Cl)(Cl)Cl)C[C@@H]1C(=O)N[C@@H](O)C(Cl)(Cl)Cl,C16577213_decoy,CP3A4,Decoy,0,-10.8896,-7.62,-3.21,-8.046089948109554
CC1(C)[C@H](CC(=O)N[C@@H](O)C(Cl)(Cl)Cl)C[C@@H]1C(=O)N[C@@H](O)C(Cl)(Cl)Cl,C16577216_decoy,CP3A4,Decoy,0,-10.9918,-7.22,-2.97,-10.912569930459563
N#CC1=C(S)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1cccs1,C16958778_decoy,CP3A4,Decoy,0,-9.88901,-9.96,-1.95,-8.853138990869981
C[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1,C18466919_decoy,CP3A4,Decoy,0,-9.49808,-9.61,-3.22,-7.484560382059649
CN(C)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1,C20527639_decoy,CP3A4,Decoy,0,-8.90701,-9.02,-4.5,-6.47342520322297
Nn1c(N/N=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Br,C20528188_decoy,CP3A4,Decoy,0,-9.10423,-8.69,-5.57,-6.721431365663049
N#Cc1cccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)c1,C21080018_decoy,CP3A4,Decoy,0,-9.36489,-9.64,-4.09,-7.772426098400967
Cc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N,C21316140_decoy,CP3A4,Decoy,0,-9.57203,-8.66,-2.71,-6.639584259445482
C/C(=N\Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N)c1ccccc1,C21322010_decoy,CP3A4,Decoy,0,-9.89893,-8.9,-2.61,-7.603463994422299
C[C@@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O,C21602188_decoy,CP3A4,Decoy,0,-9.38653,-8.26,-2.64,-7.791922207084978
NS(=O)(=O)c1cccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1,C27399616_decoy,CP3A4,Decoy,0,-10.5113,-9.55,-4.0,-7.700354567607792
CCn1c(=O)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c2c(C)c(C(=O)NN)sc21,C34783324_decoy,CP3A4,Decoy,0,-10.1866,-8.58,-3.09,-8.280968316756361
CC1(C)[C@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@@H]1C(=O)N[C@H](O)C(Cl)(Cl)Cl,C35181695_decoy,CP3A4,Decoy,0,-10.1899,-7.51,-2.53,-8.804389882382216
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)c3ccsc3)n2)cc1,C38739707_decoy,CP3A4,Decoy,0,-9.83744,-8.35,-2.51,-7.909370626384288
NN1[C@H](SCc2ccc(Br)cc2)NN[C@H]1[C@@H]1C=C(c2ccc(F)cc2)N=N1,C38995146_decoy,CP3A4,Decoy,0,-10.5379,-8.45,-1.87,-8.497029030477742
O=C(CNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1,C39559095_decoy,CP3A4,Decoy,0,-8.596,-10.11,-3.66,-7.081264722555895
C=CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO,C43553780_decoy,CP3A4,Decoy,0,-10.3131,-8.97,-2.31,-8.709762517131914
C[C@@]12CC/C(=N/OCC(=O)NCc3ccncc3)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO,C43741815_decoy,CP3A4,Decoy,0,-12.3237,-11.06,-3.87,-9.252676877777365
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C,C44681797_decoy,CP3A4,Decoy,0,-12.0781,-11.32,-2.31,-10.626201137357835
Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cc(Cl)c(N)c(Cl)c3)[nH]c(=O)c2c1C,C45621943_decoy,CP3A4,Decoy,0,-11.0882,-8.86,-3.78,-8.49858496554396
NC(=O)c1c(NC(=O)COC(=O)c2[nH]c3ccccc3c2Br)sc2c1CCC2,C46767800_decoy,CP3A4,Decoy,0,-10.3635,-8.3,-2.06,-7.90827445673002
CC(C)NC(=O)Nc1ccc(CNC(=O)CNC(=O)c2ccc(Br)cc2)cc1,C46777602_decoy,CP3A4,Decoy,0,-9.05676,-8.25,-3.38,-8.710497349756713
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O,C16025034_decoy,CP3A4,Decoy,0,-9.61838,-10.18,-4.58,-9.710405145896502
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O,C20566973_decoy,CP3A4,Decoy,0,-9.70257,-10.31,-1.8,-8.316177324756794
NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2,C00919720_decoy,CP3A4,Decoy,0,-9.11562,-8.72,-4.79,-8.416666930570852
CC(C)(O)CC[C@@H]1OC(C)(C)O[C@@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,C01280166_decoy,CP3A4,Decoy,0,-11.4587,-11.0,-1.74,-10.314214359787831
Nn1c(N/N=C/c2ccccc2)nnc1SCC(=O)Nc1ccccc1Br,C20291653_decoy,CP3A4,Decoy,0,-8.62921,-9.96,-2.36,-6.500963268429507
CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1,C20518236_decoy,CP3A4,Decoy,0,-9.55347,-10.68,-3.87,-9.35414599427186
CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(N/N=C/c2c3ccccc3cc3ccccc23)n1,C59879699_decoy,CP3A4,Decoy,0,-9.89016,-9.56,-2.21,-8.163069385650326
C=C(NNC(=O)COc1ccc(Br)cc1Br)c1cc(O)ccc1O,C20115281_decoy,CP3A4,Decoy,0,-9.32852,-8.16,-3.44,-6.779652957579229
O=C(N[C@@H](C(=O)[O-])c1ccccc1)[C@@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)c2ccccc2N[C@@H]1O,C64165653_decoy,CP3A4,Decoy,0,-8.54115,-11.55,-4.56,-8.553002666248647
C#C[C@@]1(O[C@H]2O[C@@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,C65740788_decoy,CP3A4,Decoy,0,-8.1197,-9.21,-3.83,-7.821345811757523
COc1ccc(CC(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)NCC[NH+]2CCOCC2)cc1,C04222323_decoy,CP3A4,Decoy,0,-12.8605,-9.95,-3.69,-9.66890030302566
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC[NH+](C)C3CCCCC3)CC2)cc1,C08813585_decoy,CP3A4,Decoy,0,-11.1685,-10.31,-4.62,-9.703830156393806
CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)NC2=[NH+]CCC2)cc1,C09377004_decoy,CP3A4,Decoy,0,-9.38952,-7.47,-3.88,-7.0499583293323
CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCC[NH+](CC)CC)cc1,C13622103_decoy,CP3A4,Decoy,0,-10.8925,-7.6,-3.76,-8.540918266542716
CCCCn1c(N)c(N(CC)C(=O)C[NH+](C)Cc2c(OCCC)ccc3ccccc23)c(=O)[nH]c1=O,C15488046_decoy,CP3A4,Decoy,0,-8.89948,-9.4,-3.51,-8.479769543059936
CCCCN(C(=O)C[NH+](CC)C[C@@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,C16628198_decoy,CP3A4,Decoy,0,-8.70293,-9.18,-4.35,-8.269926327035675
CCCCN(C(=O)C[NH+](CC)C[C@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,C16628200_decoy,CP3A4,Decoy,0,-9.49987,-8.81,-3.55,-8.395858205396939
NC(=O)c1c(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)sc2c1CCC2,C16921695_decoy,CP3A4,Decoy,0,-11.957,-10.73,-4.17,-10.821497937676154
CSc1nc(NCCCC[NH3+])c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4,C20392950_decoy,CP3A4,Decoy,0,-11.4093,15.68,-4.1,1.7821891648107888
CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCC[NH+](CC)CC)c3c2)cc1,C21212697_decoy,CP3A4,Decoy,0,-9.65043,-8.9,-2.45,-8.22586999062645
CCOc1ccc([C@@H]([NH2+]CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)C(C)C)cc1OCC,C24777969_decoy,CP3A4,Decoy,0,-8.43313,-9.56,-3.02,-8.292940079040926
CCOc1ccc([C@H]([NH2+]CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)C(C)C)cc1OCC,C24777977_decoy,CP3A4,Decoy,0,-9.63459,-9.46,-3.9,-9.2980306638308
O=C(C[NH+](Cc1ccc(C(=O)NC2CC2)cc1)C1CC1)NCC(=O)Nc1ccc(F)c(F)c1F,C25184054_decoy,CP3A4,Decoy,0,-9.31405,-8.71,-5.11,-8.014570591649724
COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC,C26014435_decoy,CP3A4,Decoy,0,-9.95106,-7.65,-3.17,-8.19797091941365
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(C[C@H](O)C[NH2+]C(C)(C)C)c3ccccc23)cc1,C28295691_decoy,CP3A4,Decoy,0,-10.7869,-8.65,-2.61,-8.791139901885304
C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)[NH+](C)CC(=O)Nc1c(Cl)cccc1Cl,C31296770_decoy,CP3A4,Decoy,0,-8.85938,-9.0,-3.27,-8.513295150931652
Cc1ccc(NC(=O)C[NH+]2CCN(c3nc4sc5c(c4c(=O)n3CC(N)=O)CC(C)(C)OC5)CC2)cc1,C34735167_decoy,CP3A4,Decoy,0,-10.1257,-10.32,-3.29,-8.33124884300672
CC(C)CC(=O)Nc1ccc2[nH+]c(N3CCN(CC(=O)NCC[NH+](C)C)CC3)cc(C(=O)[O-])c2c1,C33260713_decoy,CP3A4,Decoy,0,-9.69359,-8.9,-1.35,-8.173068834199098
C/C(=N/NC(=O)[C@H]1C(=O)N(CCC(C)C)c2ccccc2[C@@H]1O)[C@H]1C(=O)[NH+]=c2ccccc2=C1O,C38574045_decoy,CP3A4,Decoy,0,-10.2797,-10.79,-3.74,-11.17699209588689
O=S(=O)(Oc1ccccc1)c1ccc(N2CC[NH2+][C@@H](c3ccccc3O)C2)c(-c2ccccc2O)c1,C39530244_decoy,CP3A4,Decoy,0,-11.1473,-11.13,-3.21,-9.255764245785723
O=S(=O)(Oc1ccccc1)c1cc(-c2ccccc2O)ccc1N1CC[NH2+][C@H](c2ccccc2O)C1,C39530402_decoy,CP3A4,Decoy,0,-10.2959,-11.81,-2.7,-10.639579779020208
O=C(CS[C@@H]1NN[C@H](c2ccccc2)N1c1ccc(Cl)cc1)N/N=C/C1=c2ccccc2=[NH+]C1,C39584765_decoy,CP3A4,Decoy,0,-10.0011,-11.15,-2.56,-9.175028432741286
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccccc34)C3(CC[NH2+]CC3)C2)C1,C39597826_decoy,CP3A4,Decoy,0,-10.2714,-10.98,-2.29,-3.2728532245850213
C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2,C39632166_decoy,CP3A4,Decoy,0,-10.5181,-8.83,-1.12,-8.974754000291476
O=C(NCCNc1ccccc1)[C@H]1CN(C(=O)c2ccc(Br)cc2)CC12CC[NH2+]CC2,C39655357_decoy,CP3A4,Decoy,0,-10.2548,-10.64,-4.21,-9.024583167578136
CC(=O)Oc1cccc(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccc(C)cc34)C3(CC[NH2+]CC3)C2)c1C,C39656028_decoy,CP3A4,Decoy,0,-10.5377,-10.95,-1.36,-9.501158762710483
CC1=C[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccc(C)cc34)C3(CC[NH2+]CC3)C2)[C@@H](C(F)(F)F)O1,C39656117_decoy,CP3A4,Decoy,0,-10.5164,-9.89,-1.87,-9.371106143967229
Cc1[nH]c2ccccc2c1CCNC(=O)[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CC12CC[NH2+]CC2,C39674035_decoy,CP3A4,Decoy,0,-11.1278,-11.26,-2.66,-10.557878061063075
CC(=O)Oc1cccc(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)c1C,C39684162_decoy,CP3A4,Decoy,0,-10.2051,-10.41,-3.75,-9.748139067872868
CC(C)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685760_decoy,CP3A4,Decoy,0,-8.78531,-10.05,-2.11,-9.48841670057193
CC(C)[C@H](NC(=O)[C@H]1CN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685761_decoy,CP3A4,Decoy,0,-9.76452,-10.17,-1.9,-10.265960778144022
CC(C)[C@H](NC(=O)[C@@H]1CN(C(=O)c2csc3ccccc23)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685866_decoy,CP3A4,Decoy,0,-11.0019,-9.76,-3.02,-9.60338781317832
CC(C)[C@H](NC(=O)[C@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685915_decoy,CP3A4,Decoy,0,-10.447,-9.58,-2.86,-9.40418604080828
C/C(=N\NC(N)=[NH2+])[C@@H](C[NH+](CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O,C25586033_decoy,CP3A4,Decoy,0,-11.5945,-10.55,-4.55,-11.008952323129035
O=C(N[C@@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1coc([C@H]2CCC[NH2+]C2)n1,C43216255_decoy,CP3A4,Decoy,0,-10.2562,-9.95,-3.16,-9.58075873199573
O=[N+]([O-])c1cc2oc3c(c2c(C2[NH+](Cc4ccccc4O)CC[NH+]2Cc2ccccc2O)c1[O-])CCCC3,C19321868_decoy,CP3A4,Decoy,0,-9.30539,-11.24,-3.61,-10.024511827920453
CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1,C51318475_decoy,CP3A4,Decoy,0,-9.4527,-8.81,-3.77,-8.87456201605175
O=C(C[NH+]1C[C@H](CO)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,C52566066_decoy,CP3A4,Decoy,0,-10.242,-10.16,-1.75,-9.638279397929413
N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,C27212873_decoy,CP3A4,Decoy,0,-11.5445,-10.68,-3.09,-9.542360575493204
Nc1nc(Nc2ccc3ncsc3c2)cc(Nc2ccc(C(=O)NCCc3cccs3)cc2)[nH+]1,C39267725_decoy,CP3A4,Decoy,0,-12.9193,-10.03,-3.08,-8.553537198286625
CC[NH+](CC)CCCNC(=S)NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F,C20613895_decoy,CP3A4,Decoy,0,-10.8435,-8.53,-4.12,-9.5343238628438
COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)n2)cc1OC,C20832208_decoy,CP3A4,Decoy,0,-10.0261,-8.04,-1.87,-7.48431304484957
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC[NH+]1CCCC[C@H]1CNC(=O)Nc1ccccc1,C60090230_decoy,CP3A4,Decoy,0,-9.48551,-10.15,-3.07,-9.097234396026243
CCOC(=O)c1c2c(n(C)c1C[NH+](C)C)C(=O)/C(=N\NC(N)=O)c1ccc(Br)cc1-2,C12470955_decoy,CP3A4,Decoy,0,-9.01211,-7.41,-4.01,-8.977758415600293
COc1cc(/C=N/NC(=[NH2+])S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O,C04180963_decoy,CP3A4,Decoy,0,-10.2442,-7.96,-2.1,-7.685071609055165
O=C(CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)Nc1ccccc1C(=O)NC1CC1,C39939609_decoy,CP3A4,Decoy,0,-8.88382,-10.6,-1.5,-9.046995940952636
COc1cc(CN2C(=O)NC(=O)[C@H]([C@@H]3NCCC4=c5cc(OC)ccc5=[NH+][C@@H]43)[C@@H]2O)cc(OC)c1,C63376030_decoy,CP3A4,Decoy,0,-9.47003,-9.48,-2.38,-8.348694618579927
COc1cc(CN2C(=O)NC(=O)[C@H]([C@H]3NCCC4=c5cc(OC)ccc5=[NH+][C@@H]43)[C@@H]2O)cc(OC)c1,C63376032_decoy,CP3A4,Decoy,0,-9.6091,-9.89,-1.86,-8.97001897533547
C=CCN1[C@@H](SCC(=O)Nc2ccc(Br)cc2)NN[C@@H]1CC1=c2ccccc2=[NH+]C1,C63730273_decoy,CP3A4,Decoy,0,-10.6096,-8.33,-2.57,-8.100668765861725
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCC2(CC1)NCCc1[nH]c[nH+]c12,C25108255_decoy,CP3A4,Decoy,0,-10.2571,-8.39,-3.02,-9.519627521950513
CN(C)c1ccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)cc1,C04522535_decoy,CP3A4,Decoy,0,-10.49,-7.46,-3.6,-5.683346491810779
O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2cccc(Cl)c2Cl)o1,C01113312_decoy,CP3A4,Decoy,0,-10.9466,-10.34,-2.59,-8.558287786491128
NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1,C03183981_decoy,CP3A4,Decoy,0,-9.47636,-8.09,-3.99,-8.060739222900152
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1NS(=O)(=O)c1cccs1,C04647486_decoy,CP3A4,Decoy,0,-11.251,-8.83,-3.34,-9.27185511400774
Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1O,C03287451_decoy,CP3A4,Decoy,0,-9.88197,-9.36,-2.77,-8.283037233942068
CCCn1c(N)c(C(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c(=O)[nH]c1=O,C10211225_decoy,CP3A4,Decoy,0,-9.60187,-8.5,-1.39,-7.758061260904725
Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C(N)=O,C12495814_decoy,CP3A4,Decoy,0,-8.2981,-10.42,-3.28,-7.59682819538383
CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2O)c(Br)c1,C13978541_decoy,CP3A4,Decoy,0,-10.4876,-8.32,-1.92,-8.090886750541571
O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)c(O)c(Br)c1O,C03081701_decoy,CP3A4,Decoy,0,-10.5399,-9.74,-2.43,-9.522628859324792
O=C(Nc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21,C08636465_decoy,CP3A4,Decoy,0,-8.91071,-8.46,-1.9,-7.465695882086783
Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cn4)n3N)[nH]n2)cc1,C09447732_decoy,CP3A4,Decoy,0,-9.20145,-8.87,-2.12,-6.03326896776266
COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)n2N)c1,C20527456_decoy,CP3A4,Decoy,0,-10.2724,-9.57,-4.44,-7.392602373064671
Nn1c(N/N=C/c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,C20527778_decoy,CP3A4,Decoy,0,-8.30604,-9.37,-1.55,-7.089696815299641
CN(C)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3c(O)ccc4ccccc34)n2)cc1,C20907417_decoy,CP3A4,Decoy,0,-10.9431,-9.62,-4.45,-10.16088023063155
Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Cl)c3Cl)n2N)cc1C,C21316334_decoy,CP3A4,Decoy,0,-10.451,-9.32,-2.91,-7.253619232100238
C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)Nc1sc2c(c1C(N)=O)CCC2,C21603735_decoy,CP3A4,Decoy,0,-10.73,-10.62,-4.53,-9.333974120351256
O=C(CNC(=O)Nc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,C22616710_decoy,CP3A4,Decoy,0,-11.0867,-10.95,-1.98,-9.617685931334588
C[C@H](Sc1nnc(SCC(N)=O)s1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,C23263935_decoy,CP3A4,Decoy,0,-10.7246,-8.77,-5.43,-9.74483191776638
Cc1ccc(NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1C(F)(F)F,C24872269_decoy,CP3A4,Decoy,0,-7.7081,-9.49,-3.95,-7.48090437646478
CCOC(=O)c1sc2nc(COC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)nc(N)c2c1C,C24879699_decoy,CP3A4,Decoy,0,-11.1698,-9.03,-2.63,-11.022172597614034
NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1,C25384674_decoy,CP3A4,Decoy,0,-7.77213,-1.81,-1.86,-3.407739547552344
Cc1ccc(C(=O)NCC(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1,C25444551_decoy,CP3A4,Decoy,0,-9.32928,-10.85,-4.81,-9.582977305881508
Cc1cc(Br)ccc1NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,C27098807_decoy,CP3A4,Decoy,0,-9.26267,-9.05,-2.12,-8.960320425700496
Cc1cccc2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)nc12,C28715060_decoy,CP3A4,Decoy,0,-10.1676,-9.98,-1.92,-8.270150532381166
C/C(=N/NC(N)=O)[C@@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])oc2ccccc2c1=O,C17215252_decoy,CP3A4,Decoy,0,-9.57535,-9.38,-2.82,-9.89206406300086
Cc1ccc(NC(=O)Cn2c(=O)n(CCCc3ccccc3)c(=O)c3c(C)c(C(=O)NN)sc32)cc1,C34782700_decoy,CP3A4,Decoy,0,-8.5792,-10.09,-1.93,-8.295081730118756
CC(C)(O)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C,C36532564_decoy,CP3A4,Decoy,0,-10.9236,-10.88,-2.2,-9.115357904152694
Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCCO)n1,C03455080_decoy,CP3A4,Decoy,0,-10.1155,-8.46,-3.75,-7.909316260447607
NN1[C@@H](SCC(=O)c2ccccc2Br)NN[C@@H]1[C@H]1C=C(c2ccccc2)N=N1,C38556197_decoy,CP3A4,Decoy,0,-10.1584,-9.76,-1.88,-8.738051847715253
COc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCc4c(Cl)cccc4Cl)N3N)N=N2)cc1,C39000271_decoy,CP3A4,Decoy,0,-10.4386,-3.55,-4.04,-5.359377556333981
COc1cc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCC(C)C,C39558631_decoy,CP3A4,Decoy,0,-9.73648,-8.06,-2.09,-8.02549373881626
O=C(NCCc1c[nH]c2ccccc12)C(=O)N[C@@H]1c2ccccc2O[C@H]1C(=O)Nc1ccccc1,C39708894_decoy,CP3A4,Decoy,0,-8.08035,11.39,-2.82,1.4494194853220406
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c(C)c1,C40399448_decoy,CP3A4,Decoy,0,-10.1239,-9.61,-4.37,-10.562382522426132
Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c1,C40399495_decoy,CP3A4,Decoy,0,-10.7217,-9.71,-4.85,-8.288666410318248
NC(=O)NC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCC2,C44452615_decoy,CP3A4,Decoy,0,-10.7268,-7.51,-3.87,-8.686840321799213
C[C@H]1CCc2c(sc3nc(SCC(=O)N4C[C@H](C(N)=O)Oc5ccccc54)nc(N)c23)C1,C45638084_decoy,CP3A4,Decoy,0,-11.3481,-10.49,-2.03,-8.909310074465196
Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2CCC(N)=O)c(C)c1,C45850379_decoy,CP3A4,Decoy,0,-10.4432,-8.48,-2.23,-8.513183450828029
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]21,C16009809_decoy,CP3A4,Decoy,0,-11.6593,-11.24,-1.93,-10.07926025402706
CCc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1,C16012573_decoy,CP3A4,Decoy,0,-10.4515,-10.36,-3.83,-9.152541577531188
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2,C16033904_decoy,CP3A4,Decoy,0,-11.1865,-10.87,-3.3,-10.079856494810496
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)cc(Br)c1O,C00718396_decoy,CP3A4,Decoy,0,-9.48604,-8.27,-3.66,-8.007468025026128
CCc1nnc(N/N=C/c2cc(I)cc(I)c2O)n1N,C08402538_decoy,CP3A4,Decoy,0,-8.57268,-7.72,-1.99,-6.088718436915234
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(Br)ccc2O)C(C#N)=C(N)O3)cc1,C16286480_decoy,CP3A4,Decoy,0,-8.77442,-8.82,-3.17,-7.868002383376152
O=c1[nH]c2cc3c(cc2cc1CNc1ccc2nc(-c4ccc5[nH]cnc5c4)[nH]c2c1)OCO3,C57709837_decoy,CP3A4,Decoy,0,-9.9623,-10.57,-1.01,-7.549432032752315
Cc1cccc(NC(=O)CSc2nnc(NC(=O)CSc3nnc(N)s3)s2)c1C,C59435168_decoy,CP3A4,Decoy,0,-10.8804,-8.93,-2.69,-8.601116301567954
Cc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)c1,C20292244_decoy,CP3A4,Decoy,0,-9.68995,-8.76,-2.48,-7.015306854347856
CC[C@@]1(c2ccc(NC(=O)C3(NC(=O)NCc4ccccc4)CCCC3)cc2)CCC(=O)NC1=O,C60017213_decoy,CP3A4,Decoy,0,-10.1828,-10.84,-1.72,-11.857680959681918
COc1ccccc1Nc1nc(N)nc(CN(C)CC(=O)Nc2ccccc2Br)n1,C15143959_decoy,CP3A4,Decoy,0,-9.98972,-9.73,-2.8,-8.135838861238069
NNC(=O)COc1ccc(C2=NN=C(C(F)(F)F)[C@H]2c2ccc(Br)cc2)c(O)c1,C18102470_decoy,CP3A4,Decoy,0,-8.22577,-8.62,-1.34,-6.52033756695199
Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)n[nH]2)cc1,C09488557_decoy,CP3A4,Decoy,0,-10.3118,-10.12,-2.48,-9.39843631319361
C[C@@H]1CCC[C@@H](C)[NH+]1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12,C02199951_decoy,CP3A4,Decoy,0,-10.1531,-11.43,-2.28,-8.68138755213036
C[C@H]1CCC[C@H](C)[NH+]1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12,C02199953_decoy,CP3A4,Decoy,0,-10.3568,-11.42,-3.27,-8.211820992221668
CC1=C([C@H](C)[C@@H]2[NH2+]C[C@H](C)C[C@H]2O)CC[C@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3,C04008415_decoy,CP3A4,Decoy,0,-10.286,-10.89,-4.52,-7.391551881210926
C=CCOc1ccc(Br)cc1C(=O)NC(=[NH2+])NC1CCCCCCC1,C03106226_decoy,CP3A4,Decoy,0,-10.0496,-8.1,-2.1,-7.915960525138254
CC1(C)C[C@@H]([NH3+])C[C@](C)(CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1,C04284110_decoy,CP3A4,Decoy,0,-8.87453,-8.33,-4.09,-7.401072692762545
NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3ccc(Cl)cc3)o2)cc1,C07524623_decoy,CP3A4,Decoy,0,-7.73044,-10.43,-3.0,-7.266948469861753
C[NH+]1CCc2nc3sc(C(=O)/N=c4\[nH]c5ccccc5s4)c(N)c3c(-c3cccs3)c2C1,C08743234_decoy,CP3A4,Decoy,0,-10.1486,-9.04,-4.0,-7.561916100935798
C[C@@H]1C(=O)[C@H](C)[C@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O,C09059313_decoy,CP3A4,Decoy,0,-10.2034,-8.81,-5.04,-7.396091456785073
C[C@@H]1C(=O)[C@@H](C)[C@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O,C09059314_decoy,CP3A4,Decoy,0,-9.57836,-9.31,-2.12,-7.453674152247495
Cc1ccc(Nc2cc(N3CC[NH+](C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1,C13592320_decoy,CP3A4,Decoy,0,-9.81678,-10.88,-2.97,-7.71257900822282
O=C(NC(=O)N(C(=O)NC1=[NH+][C@@H]2CCCC[C@H]2N1)c1ccc(Cl)cc1)c1ccc(Cl)cc1,C02451684_decoy,CP3A4,Decoy,0,-9.34819,-9.13,-1.89,-8.472947359186186
CC1(C)CC(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC(C)(C)[NH2+]1,C29787670_decoy,CP3A4,Decoy,0,-9.37847,-10.4,-2.81,-8.317319701662363
CCOC(=O)c1sc2[nH+]c(C)c3c(c2c1N)[C@@H](C)[C@H]1[C@H]2CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]2CC[C@]31C,C35188575_decoy,CP3A4,Decoy,0,-11.7052,-6.7,-1.37,-7.379618357222063
CCOC(=O)c1sc2[nH+]c(C)c3c(c2c1N)[C@@H](C)[C@H]1[C@H]2CC=C4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@@]31C,C35188577_decoy,CP3A4,Decoy,0,-12.1953,2.21,-4.08,-4.0512751927682125
CCOC(=O)c1sc2[nH+]c(C)c3c(c2c1N)[C@@H](C)[C@H]1[C@H]2CC=C4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]31C,C35188579_decoy,CP3A4,Decoy,0,-11.7241,-3.46,-2.89,-4.324529670556991
NS(=O)(=O)c1ccc(-c2ccc([C@@H]3[NH+]=c4ccccc4=C4Nc5ccccc5N43)o2)cc1,C08622526_decoy,CP3A4,Decoy,0,-8.32153,-11.78,-1.31,-7.372640301092787
Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CC[NH+]4C[C@@H]3CC[C@@H]2O)c1,C39230565_decoy,CP3A4,Decoy,0,-10.8055,-11.09,-3.13,-9.324651421523106
ONC[C@@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](c2ccccc2O)C1,C39531028_decoy,CP3A4,Decoy,0,-9.79667,-7.14,-2.96,-8.051297942102277
CC(C)Cc1ccc([C@@H](CNBr)N2CC[NH2+][C@H](c3ccccc3O)C2)cc1,C39533340_decoy,CP3A4,Decoy,0,-10.7482,-7.92,-3.07,-8.612074203638334
CC(C)Cc1ccc([C@H](CNI)N2CC[NH2+][C@H](c3ccccc3O)C2)cc1,C39533343_decoy,CP3A4,Decoy,0,-9.68645,-9.28,-2.06,-8.07784435182347
CO[C@@H]1C[NH+]([C@@H](CNc2ccccc2O)c2ccc(-c3ccccc3)cc2)CCN1,C39533668_decoy,CP3A4,Decoy,0,-10.1556,-5.79,-3.99,-6.46830080991385
Oc1ccccc1-c1ccc([C@H](CNCc2ccccc2)[NH+]2CCN[C@H](Br)C2)cc1,C39534111_decoy,CP3A4,Decoy,0,-8.44948,-9.36,-1.79,-7.566565761751211
CN(Cc1ccccc1)c1nc[nH+]c(NN(c2ccccc2)c2ccccc2)c1N,C40662368_decoy,CP3A4,Decoy,0,-7.82733,-10.58,-3.49,-7.74234702598124
CCN(c1nc[nH+]c(Nc2cccc(Cl)c2C)c1N)c1cccc2ccccc12,C40701473_decoy,CP3A4,Decoy,0,-9.67206,-8.72,-4.49,-7.774608705111786
CCN(c1nc[nH+]c(Nc2cccc3cccnc23)c1N)c1cccc2ccccc12,C40701978_decoy,CP3A4,Decoy,0,-8.9902,-10.05,-2.88,-7.922229994011412
Cc1ccc(C)c(Nc2[nH+]cnc(NN(c3ccccc3)c3ccccc3)c2N)c1,C40704516_decoy,CP3A4,Decoy,0,-8.89369,-9.97,-3.55,-8.151652514722848
CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c2N)C1,C40734847_decoy,CP3A4,Decoy,0,-9.4774,-9.04,-1.94,-7.519246763300341
Cc1cccc(Nc2[nH+]cnc(NN(c3ccccc3)c3ccccc3)c2N)c1C,C40755057_decoy,CP3A4,Decoy,0,-9.19968,-10.46,-3.89,-8.084774941172498
Cc1nc(Nc2nc[nH+]c(NN(c3ccccc3)c3ccccc3)c2N)sc1C,C40777792_decoy,CP3A4,Decoy,0,-9.98099,-8.47,-4.41,-7.576958388180046
Nc1c(Nc2ccc(Br)cn2)nc[nH+]c1Nc1ccc(Cl)cn1,C40779312_decoy,CP3A4,Decoy,0,-8.50502,-7.98,-1.66,-6.817473450171036
COc1ccccc1Nc1[nH+]cnc(N(Cc2ccccc2)c2ccccn2)c1N,C40781572_decoy,CP3A4,Decoy,0,-7.81957,-9.75,-3.69,-7.833108094149816
Cc1ccc2c(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)cccc2[nH+]1,C40798055_decoy,CP3A4,Decoy,0,-9.53633,-10.61,-4.11,-7.853929126481041
Cc1ccc2c(Nc3ncnc(Oc4ccc(Br)cc4)c3N)cccc2[nH+]1,C40802272_decoy,CP3A4,Decoy,0,-8.51903,-9.49,-2.44,-7.890096092734694
Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)oc2c1/C(=N/Nc1ccccc1)CCC2,C40824263_decoy,CP3A4,Decoy,0,-9.06312,-9.88,-2.88,-7.316215113643521
CCOc1ccccc1NC(=O)Nc1c(O)oc2ccccc2/c1=[NH+]\C1CCCC1,C45896346_decoy,CP3A4,Decoy,0,-9.0288,-9.57,-2.13,-7.649742163922803
C[NH2+][C@@H](c1ccc(I)cc1)c1cc2[nH]c(=O)[nH]c2cc1Br,C52094535_decoy,CP3A4,Decoy,0,-7.71135,-6.66,-2.45,-5.7380463237192565
C[NH2+][C@H](c1ccc(I)cc1)c1cc2[nH]c(=O)[nH]c2cc1Br,C52094536_decoy,CP3A4,Decoy,0,-8.69278,-6.45,-3.19,-6.038314920947411
CC[NH2+][C@H](c1ccc(Br)s1)c1cc2[nH]c(=O)[nH]c2cc1Br,C52094584_decoy,CP3A4,Decoy,0,-8.62785,-7.14,-4.96,-6.109885511527934
CC[NH2+][C@@H](c1ccc(Cl)s1)c1cc2[nH]c(=O)[nH]c2cc1Br,C52094601_decoy,CP3A4,Decoy,0,-8.79208,-7.67,-4.44,-6.450788010719607
Oc1ccc2ccccc2c1/C=N/[NH+]=C(\Nc1ccccc1)c1nc2ccccc2[nH]1,C45626250_decoy,CP3A4,Decoy,0,-8.83336,-10.26,-1.48,-8.041286324185037
Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1ccc(I)cc1,C25336437_decoy,CP3A4,Decoy,0,-10.3019,-9.32,-2.57,-7.491400523030169
CC1(C)CC(NCc2c(O)c(Cl)cc3c4c(c(=O)oc23)CCCC4)CC(C)(C)[NH2+]1,C20590097_decoy,CP3A4,Decoy,0,-10.1453,-10.23,-4.16,-8.507329841604385
CC1(C)CC(NCc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC(C)(C)[NH2+]1,C20621653_decoy,CP3A4,Decoy,0,-9.00122,-10.13,-3.74,-7.671759502545457
CCc1ccccc1NC(=O)C[NH+](C)CC(=O)NC(=O)Nc1cccc(C)c1C,C08492867_decoy,CP3A4,Decoy,0,-8.15878,-8.75,-3.93,-7.954122870118535
CC(C)CC(=O)Nc1ccc(NC(=O)NCC(C)(C)[NH+]2CCC[C@@H](C)C2)cc1,C58308539_decoy,CP3A4,Decoy,0,-8.55796,-9.47,-4.69,-9.512185617032255
CC(C)(C)c1cc(O)c2o/c(=[NH+]\c3ccc(Cl)cc3Cl)c(C(N)=S)cc2c1,C59170935_decoy,CP3A4,Decoy,0,-10.8443,-8.25,-5.56,-8.184445464040497
CC(C)(C)c1cc(O)c2o/c(=[NH+]\c3ccc(Br)cc3)c(C(N)=S)cc2c1,C59170998_decoy,CP3A4,Decoy,0,-9.60674,-9.19,-1.75,-7.649158434082007
C[C@]12CC3CC([NH2+]Cc4cc(Br)ccc4OCC(N)=O)(C1)C[C@@](C)(C3)C2,C20873031_decoy,CP3A4,Decoy,0,-10.0246,-8.12,-1.76,-8.108294908473882
C[C@H]1CC(=O)N2[C@H](NC(NCCC3=c4ccccc4=[NH+]C3)=N[C@@H]2[C@H]2CC=CCC2)N1,C63633429_decoy,CP3A4,Decoy,0,-8.92663,-10.5,-3.51,-9.01258329475082
[NH2+]=C(NCC1(c2ccc(Br)cc2)CCOCC1)Nc1ccccc1,C66246678_decoy,CP3A4,Decoy,0,-8.94188,-10.0,-2.2,-7.928826802980132
O=P1(c2ccccc2)Nc2cc(Cl)c(Cl)cc2N1,C02022481_decoy,CP3A4,Decoy,0,-7.39606,-7.1,-2.98,-4.765082356807345
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC/C(=N\N)[C@]3(C)CC[C@@H]12,C05276449_decoy,CP3A4,Decoy,0,-8.84453,-10.21,-3.05,-5.514844895825731
CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2,C05648526_decoy,CP3A4,Decoy,0,-8.45859,-8.29,-3.24,-5.554521712447514
Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1,C05637159_decoy,CP3A4,Decoy,0,-7.90623,-7.76,-2.8,-6.128006968412104
O[C@]12CCCC[C@@H]1C1(CCCCC1)O[C@@]1(O)CCCC[C@H]21,C12436943_decoy,CP3A4,Decoy,0,-6.69099,-8.43,-0.81,-4.263577884249116
Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)c(Cl)c1,C12447191_decoy,CP3A4,Decoy,0,-6.25171,-7.95,-1.5,-5.294352614929412
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O,C12897713_decoy,CP3A4,Decoy,0,-8.63032,-7.25,-2.56,-6.624136648691789
S=C(NC1CCCC1)NC12CC3CC(CC(C3)C1)C2,C13819486_decoy,CP3A4,Decoy,0,-7.83857,-7.16,-3.66,-6.74361279951898
CC(C)(C)c1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1,C13999036_decoy,CP3A4,Decoy,0,-8.30667,-7.64,-5.66,-6.212513503521947
Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2,C14473969_decoy,CP3A4,Decoy,0,-7.53048,-8.9,-1.69,-5.515770255274793
CC(C)c1cccc(Oc2ccc(C(F)(F)F)cc2N)c1,C14629502_decoy,CP3A4,Decoy,0,-6.40491,-7.75,-4.6,-5.673330920474483
CC[C@@H](Nc1cccc2ccccc12)c1ccc(O)cc1,C19900872_decoy,CP3A4,Decoy,0,-7.08614,-8.33,-2.98,-6.527473440845139
Oc1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@@H]21,C20698664_decoy,CP3A4,Decoy,0,-8.70371,-9.88,-2.08,-6.204716622906589
NC(=S)c1ccccc1Oc1cccc(Cl)c1Cl,C21061699_decoy,CP3A4,Decoy,0,-7.90875,-6.66,-3.64,-5.480953458259836
Nc1cccc(Cl)c1Oc1ccc(Cl)c2cccnc12,C21788423_decoy,CP3A4,Decoy,0,-7.86143,-7.33,-3.41,-5.507590252504216
CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)c2ccccc2)C1,C31862579_decoy,CP3A4,Decoy,0,-8.35938,-8.04,-2.81,-7.115007590857869
CN(C)c1ccc(Cc2ccc3c(c2)CCCC3)cc1N,C32127078_decoy,CP3A4,Decoy,0,-8.40552,-8.27,-0.65,-6.425821840346858
Cc1ccc(N)c(OCCC2=CC[C@H]3C[C@@H]2C3(C)C)c1,C33421560_decoy,CP3A4,Decoy,0,-6.98103,-7.87,-1.57,-5.658736221340893
CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1,C34934770_decoy,CP3A4,Decoy,0,-8.39902,-8.13,-0.97,-6.909907047194334
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)O2,C36142614_decoy,CP3A4,Decoy,0,-7.96198,-7.94,-4.17,-6.720162461914442
CCc1ccc(-c2nc3sc4c(n3c2N)CC[C@H](C)C4)cc1,C36290569_decoy,CP3A4,Decoy,0,-8.02323,-7.51,-1.96,-5.999561639997046
Oc1cccc2c1CC[C@H]2Nc1ccccc1SC(F)F,C36851909_decoy,CP3A4,Decoy,0,-7.19262,-6.84,-1.42,-5.537343961033017
Cc1ccc(NC2CCC(C(C)(C)C)CC2)c(C)c1O,C37130342_decoy,CP3A4,Decoy,0,-7.60826,-7.8,-1.51,-5.816466053105484
Cc1ccc(N[C@@H]2C[C@H](C)CC(C)(C)C2)c(C)c1O,C37130478_decoy,CP3A4,Decoy,0,-7.72806,-7.56,-0.88,-5.314042121339478
Nc1c(Cl)cc(Cl)cc1-c1nc2cc(F)ccc2s1,C37205121_decoy,CP3A4,Decoy,0,-8.32761,-7.28,-0.83,-5.246432400923993
Cc1n[nH]c(C)c1N[C@@H]1CCCC[C@@H]1C1CCCCC1,C37261635_decoy,CP3A4,Decoy,0,-7.47383,-7.31,-1.6,-6.278571420922448
Nc1cc(F)cc(Br)c1OCC1CCCCC1,C37288777_decoy,CP3A4,Decoy,0,-6.95529,-6.58,-3.83,-4.802533773912573
Cc1ccc(N[C@@H](c2ccccc2)C(C)C)c(C)c1O,C37316542_decoy,CP3A4,Decoy,0,-7.27285,-7.37,-3.2,-5.842052596656867
Nc1cccc(Cl)c1Sc1ccccc1Br,C37381058_decoy,CP3A4,Decoy,0,-7.36542,-6.2,-2.62,-5.104617839973044
CCN(c1cccc(F)c1N)c1cccc2ccccc12,C37419075_decoy,CP3A4,Decoy,0,-6.88793,-10.17,-2.06,-6.803356231754583
NC(=S)c1ccc(COc2c(Cl)cccc2Cl)cc1,C37543593_decoy,CP3A4,Decoy,0,-8.223,-7.23,-4.6,-6.575995865870002
O[C@H]1CCCC[C@H]1Nc1cc(Cl)ccc1Cl,C37690970_decoy,CP3A4,Decoy,0,-7.26984,-7.05,-3.53,-5.524331425409554
CCC[C@@H]1CCc2nc(-c3ccc(N)cc3)sc2C1,C37743365_decoy,CP3A4,Decoy,0,-7.29238,-6.85,-4.07,-5.459065769309572
O[C@H]1CCCCC[C@H]1Nc1cc(Cl)ccc1Cl,C37874024_decoy,CP3A4,Decoy,0,-7.94859,-6.59,-1.19,-5.03334633290912
Cc1ccc(N[C@H]2CCCCC[C@H]2O)c(Br)c1,C37874497_decoy,CP3A4,Decoy,0,-7.42734,-7.27,-1.92,-5.315304255066464
Cc1ccc(C(C)(C)C)cc1C(=O)c1ccc(Cl)c(N)c1,C41514727_decoy,CP3A4,Decoy,0,-8.14796,-9.56,-4.02,-6.909733669879175
Nc1cc(C2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1,C41544854_decoy,CP3A4,Decoy,0,-8.07931,-7.45,-0.74,-5.753037395250364
N[C@@H](c1cc2ccccc2s1)c1cc(Cl)ccc1Cl,C48855070_decoy,CP3A4,Decoy,0,-7.81158,-7.51,-3.44,-6.41741694610596
CCCc1nc(N)sc1Cc1ccc2ccccc2c1,C50266410_decoy,CP3A4,Decoy,0,-7.95269,-7.13,-4.26,-6.255431945725987
Cc1ccc(C)c(SCc2cc3ccccc3nc2N)c1,C50837324_decoy,CP3A4,Decoy,0,-8.23893,-7.96,-3.27,-7.213379170166557
CCc1ccc(-c2sc(C#N)c(N)c2-c2cccs2)s1,C52902354_decoy,CP3A4,Decoy,0,-8.68722,-7.23,-5.04,-6.430237660886163
Cc1ccc(CNc2ccc([NH+](C)C)cc2C)c(C)c1,C57667828_decoy,CP3A4,Decoy,0,-6.21757,-6.94,-4.93,-5.795280613705396
Nc1nc(-c2cc(F)cc(F)c2)c(C2CCCCC2)s1,C41659115_decoy,CP3A4,Decoy,0,-7.62369,-7.49,-2.39,-6.044314867369459
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NC1CCCCCC1,C59112512_decoy,CP3A4,Decoy,0,-7.74548,-7.25,-3.26,-6.003164545380853
CCN(c1ccc(F)cc1)c1ccc(Br)cc1N,C50013183_decoy,CP3A4,Decoy,0,-7.04521,-6.38,-2.05,-5.301615650035619
Cc1ccc(-c2nc3c(C)c(C)c(N)c(C)c3o2)cc1,C62540370_decoy,CP3A4,Decoy,0,-7.32311,-8.32,-3.4,-5.449900082190382
Cc1cc(Br)ccc1Oc1c(N)ccc(F)c1F,C63061514_decoy,CP3A4,Decoy,0,-6.77123,-6.35,-1.3,-4.9025775253462
CC(C)c1ccccc1NC(=S)NC1CCCCC1,C13684321_decoy,CP3A4,Decoy,0,-7.46513,-6.25,-2.5,-7.085035486829622
Cc1ccc(NC(=S)N[C@@H]2CCSc3ccccc32)cc1,C07143750_decoy,CP3A4,Decoy,0,-8.02146,-7.09,-2.7,-5.517013822901192
Cc1ccc(NC(=S)N/N=C2\CCCC[C@H]2C)cc1,C13683587_decoy,CP3A4,Decoy,0,-7.66923,-7.4,-1.82,-6.273147051023836
CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,C06078163_decoy,CP3A4,Decoy,0,-9.49561,-9.18,-1.78,-8.810465527005746
CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1,C08898299_decoy,CP3A4,Decoy,0,-10.2869,-7.4,-3.97,-7.4521115204398045
CCOc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)C[C@H](c2cccc(OCC)c2O)[NH2+]1,C09543093_decoy,CP3A4,Decoy,0,-8.09759,2.02,-5.02,-2.645401633291269
CC[C@@H](C)Cc1c(C)sc2nc(C[NH+](C)CC(=O)Nc3ccccc3Br)[nH]c(=O)c12,C09882792_decoy,CP3A4,Decoy,0,-9.50755,-8.02,-2.77,-8.616220724410034
Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1,C10129854_decoy,CP3A4,Decoy,0,-9.67085,-11.19,-2.41,-9.526884253087584
COc1ccc([C@@H](CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)[NH+]2CCCCC2)cc1,C11658471_decoy,CP3A4,Decoy,0,-10.1419,-9.88,-2.62,-11.99949265904063
COc1cccc(C[NH+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1O,C11880226_decoy,CP3A4,Decoy,0,-9.97207,-10.56,-3.28,-9.760650427348043
C[NH+](C)CC(C)(C)CNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O,C11999686_decoy,CP3A4,Decoy,0,-9.53695,-9.41,-1.99,-8.802326595658528
C=CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1,C12279683_decoy,CP3A4,Decoy,0,-11.3478,-9.91,-2.87,-9.40994301894728
CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCC[NH+]1CC,C12635663_decoy,CP3A4,Decoy,0,-10.3696,-9.13,-4.06,-9.474773015703896
CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1,C12566635_decoy,CP3A4,Decoy,0,-10.7153,-10.77,-3.71,-9.806431620227118
CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1c3ccccc3cc3ccccc13)N2,C14549519_decoy,CP3A4,Decoy,0,-10.4851,-11.71,-3.61,-10.55044002300738
COc1ccc(C[NH+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c(O)c1,C15002743_decoy,CP3A4,Decoy,0,-10.0377,-10.48,-2.9,-9.817941828052616
COc1ccc(C[NH+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c(O)c1,C15002746_decoy,CP3A4,Decoy,0,-10.7872,-10.09,-3.69,-9.66635356568145
CCOCCCN1C(=O)c2ccccc2[C@@H]1Nc1cccc(C(=O)NCCC[NH+]2CCCC[C@@H]2C)c1,C16457351_decoy,CP3A4,Decoy,0,-9.98035,-8.46,-3.94,-8.587873960493159
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1,C16688464_decoy,CP3A4,Decoy,0,-8.51861,-8.9,-3.51,-7.763939832357818
O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1,C17909267_decoy,CP3A4,Decoy,0,-11.5196,-9.08,-4.29,-8.321828064423183
CC(C)C[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCC[NH+]1CCC(C)CC1,C20116217_decoy,CP3A4,Decoy,0,-11.1647,-10.35,-4.69,-12.312474997272846
COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(F)cc1Cl,C20876231_decoy,CP3A4,Decoy,0,-9.19712,-8.4,-4.07,-8.199897072608737
Cc1ccc(CN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)C2CC(C)(C)[NH2+]C(C)(C)C2)o1,C22746021_decoy,CP3A4,Decoy,0,-9.48534,-9.52,-5.03,-8.246492506700374
COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1,C23980726_decoy,CP3A4,Decoy,0,-10.2922,-7.89,-4.12,-8.971399196841086
COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1,C23980732_decoy,CP3A4,Decoy,0,-9.57285,-8.93,-3.97,-8.306869299233796
Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccccc1Cc1ccccc1,C24214844_decoy,CP3A4,Decoy,0,-8.70477,-8.14,-3.9,-7.826327182047083
CCCCNC(=O)C[NH+]1CCN(C(=O)c2ccc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1,C28009011_decoy,CP3A4,Decoy,0,-10.2317,-10.39,-3.63,-10.013086661798742
O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3cccs3)no2)C1,C31056671_decoy,CP3A4,Decoy,0,-10.1649,-10.29,-1.93,-9.496199343251078
Cc1ccc(-c2csc3nc(C[NH+](Cc4ccccc4)C[C@@H](O)COC(C)C)[nH]c(=O)c23)c(C)c1,C35746400_decoy,CP3A4,Decoy,0,-11.0834,-9.34,-3.18,-10.194236921756588
C=CCOC[C@@H](O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1,C35746968_decoy,CP3A4,Decoy,0,-12.0857,-10.01,-2.62,-9.9910946896378
CCC[C@H](O)C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3)Cc1ccco1,C36155924_decoy,CP3A4,Decoy,0,-11.7618,-9.31,-3.52,-9.353200773085096
CC(C)[NH+](Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C[C@H](O)COCc1ccco1,C36207771_decoy,CP3A4,Decoy,0,-10.1836,-8.73,-1.86,-9.402399282645854
COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1,C23485798_decoy,CP3A4,Decoy,0,-10.6583,-9.7,-2.64,-9.647846396065749
COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1,C23485802_decoy,CP3A4,Decoy,0,-10.1161,-9.72,-2.12,-8.817206190069646
COc1cccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1OC,C38547457_decoy,CP3A4,Decoy,0,-9.32748,-9.56,-2.9,-9.481235843651108
COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1,C36694527_decoy,CP3A4,Decoy,0,-11.1476,-8.43,-2.14,-10.645052467660353
Cc1ccc(CN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)C2CC(C)(C)[NH2+]C(C)(C)C2)o1,C39422118_decoy,CP3A4,Decoy,0,-10.492,-10.34,-4.48,-9.3294367894569
O=C(CSC1=NN[C@@H](c2ccc(Cl)cc2)N1c1ccccc1)N/N=C/C1=c2ccccc2=[NH+]C1,C39584757_decoy,CP3A4,Decoy,0,-8.10238,-11.87,-2.46,-7.648023869224874
CCOc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2,C39652633_decoy,CP3A4,Decoy,0,-10.6442,-9.27,-3.18,-8.842787900183623
CC(C)[C@@H](Oc1ccccc1)C(=O)N1C[C@@H](C(=O)NCc2ccc3c(c2)CCCN3C)C2(CC[NH2+]CC2)C1,C39672295_decoy,CP3A4,Decoy,0,-11.0443,-10.79,-4.18,-9.563187634481409
O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CN(C(=O)CCC2CCCC2)CC12CC[NH2+]CC2,C39672811_decoy,CP3A4,Decoy,0,-10.7618,-9.78,-2.72,-10.03075964436188
Cc1ccc(-c2csc3nc(C[NH+](CC(C)C)C[C@@H](O)COc4ccccc4C)[nH]c(=O)c23)cc1,C35747206_decoy,CP3A4,Decoy,0,-9.34171,-9.11,-3.8,-7.996246310250747
CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1,C40741811_decoy,CP3A4,Decoy,0,-10.487,-9.74,-2.11,-9.254262692278958
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H]([NH2+]CCN(C)C)C[C@@H](c3ccc(C(C)C)cc3)N21,C22927071_decoy,CP3A4,Decoy,0,-10.6304,19.4,-2.31,3.082179129847962
COc1ccc(OC)c([C@@H]2C[C@](O)(c3ccccc3OC)[C@@H](C)[C@H](c3cc(OC)ccc3OC)[NH2+]2)c1,C43193534_decoy,CP3A4,Decoy,0,-8.71748,-9.21,-1.7,-8.31690223756261
C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1)C(O)(c1ccccc1)c1ccccc1,C44942743_decoy,CP3A4,Decoy,0,-11.0344,-10.82,-1.71,-10.466031462961068
CCOc1ccccc1CN(C(=S)Nc1ccc(Cl)c(Cl)c1)C1CC(C)(C)[NH2+]C(C)(C)C1,C59200036_decoy,CP3A4,Decoy,0,-10.8307,-9.45,-2.14,-9.843939154390164
CCOc1ccc(N2C(=O)C[C@@H](SC(=[NH2+])N/N=C(\C)c3ccc(Br)cc3)C2=O)cc1,C59489266_decoy,CP3A4,Decoy,0,-9.10046,-9.0,-3.14,-7.208577806447818
CCOc1ccc(N2C(=O)C[C@@H](SC(=[NH2+])N/N=C(\C)c3ccc(C4CCCCC4)cc3)C2=O)cc1,C59489351_decoy,CP3A4,Decoy,0,-10.592,-8.79,-2.77,-8.563092535012288
O=C(NCCC1=c2ccccc2=[NH+]C1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl,C63254423_decoy,CP3A4,Decoy,0,-9.01043,-1.33,-3.26,-5.003577800953194
CCOc1ccc(C(=O)/N=C(/NCCC2=c3ccccc3=[NH+]C2)Nc2ccccc2F)cc1OCC,C63589336_decoy,CP3A4,Decoy,0,-9.49251,-9.99,-4.53,-10.409478456025711
C[C@@H]1[NH+]=c2ccccc2=C1SCC1=NN[C@@H](SCC(=O)Nc2cccc(C(F)(F)F)c2)N1C,C63598808_decoy,CP3A4,Decoy,0,-9.60052,-10.94,-2.21,-7.794005913515842
COc1cccc(OC)c1OC[C@@H](O)CNC(=O)CCC1=c2cc(F)ccc2=[NH+][C@@H]1c1ccccc1,C63974673_decoy,CP3A4,Decoy,0,-9.93259,-9.73,-2.64,-9.17478585832286
CC[NH+](CC)CCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1nc2cc(C)c(C)cc2s1,C09323275_decoy,CP3A4,Decoy,0,-8.87166,-9.71,-3.38,-9.47860222791029
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)cc1,C10065854_decoy,CP3A4,Decoy,0,-8.34568,-8.19,-4.06,-7.614151794216046
CC[NH+](CC)CCN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1nc2c(OC)ccc(OC)c2s1,C10067384_decoy,CP3A4,Decoy,0,-9.75487,-7.94,-3.18,-8.084839562568263
CCOc1cc(C(=O)N(CCC[NH+](C)C)c2nc3cc(C)cc(C)c3s2)cc(OCC)c1OCC,C10068588_decoy,CP3A4,Decoy,0,-8.23696,-8.52,-3.81,-8.162595046722162
CC[NH+](CC)CCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1nc2c(S(C)(=O)=O)cccc2s1,C10815081_decoy,CP3A4,Decoy,0,-8.61324,-9.35,-3.76,-9.807775463067966
C/C(=N\NC(=O)CSC1C[NH+](C(c2ccccc2)c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1,C12367386_decoy,CP3A4,Decoy,0,-9.06809,-10.16,-2.25,-8.47793446925438
CC[NH+](CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc(C)c(C)cc2s1,C12499537_decoy,CP3A4,Decoy,0,-7.85724,-8.93,-3.79,-8.030307591638687
CCc1ccc2[nH]c(=O)c(C[NH+](Cc3ccc(F)cc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1,C13034018_decoy,CP3A4,Decoy,0,-9.43391,-11.05,-4.47,-9.860919201117436
CC[C@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O,C13063821_decoy,CP3A4,Decoy,0,-9.66379,-10.41,-3.32,-9.827492063921534
CC[C@@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064829_decoy,CP3A4,Decoy,0,-9.44022,-11.1,-1.96,-9.629259108771144
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,C13065055_decoy,CP3A4,Decoy,0,-9.76488,-10.41,-2.53,-9.722521366225896
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1,C09174967_decoy,CP3A4,Decoy,0,-9.63933,-8.82,-3.2,-8.881091883466393
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1,C08905372_decoy,CP3A4,Decoy,0,-8.48597,-8.47,-1.46,-7.970353248652372
CC[C@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,C13495802_decoy,CP3A4,Decoy,0,-9.27264,-10.89,-3.87,-9.56608606099219
CCC[C@@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1,C13499240_decoy,CP3A4,Decoy,0,-10.2064,-10.54,-3.97,-10.013345914980166
CCC[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1,C13499250_decoy,CP3A4,Decoy,0,-10.1609,-10.0,-1.57,-10.410388678584846
CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1,C13499492_decoy,CP3A4,Decoy,0,-9.98818,-12.04,-3.93,-10.27584221176468
CCC[C@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,C13500067_decoy,CP3A4,Decoy,0,-9.74479,-10.3,-2.23,-9.673909987172475
CCC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1,C13500115_decoy,CP3A4,Decoy,0,-9.48728,-9.53,-1.98,-9.997261182518884
CCC[C@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,C13500159_decoy,CP3A4,Decoy,0,-9.57034,-11.23,-2.6,-9.774663454820816
CC[C@H](c1nnnn1CCc1ccccc1)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,C13501154_decoy,CP3A4,Decoy,0,-9.39809,-11.78,-2.35,-10.159216310449803
CC[C@H](c1nnnn1CCc1ccccc1)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,C13501172_decoy,CP3A4,Decoy,0,-10.092,-11.47,-1.92,-10.126178731629674
COc1ccccc1/C=C/CN(CC[NH+]1CCN(C(=O)NC(C)(C)C)CC1)C(=O)c1ccc(C)cc1,C16430009_decoy,CP3A4,Decoy,0,-8.72706,-9.76,-4.32,-8.629913108197838
CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)OCC)CC2)sc2c1CC[C@@H](C)C2,C16476458_decoy,CP3A4,Decoy,0,-9.75479,-7.63,-3.51,-8.222084367877395
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)o1,C09042319_decoy,CP3A4,Decoy,0,-8.8732,-8.35,-1.07,-9.604711398527725
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC[C@H](c1ccco1)[NH+]1CCCCC1,C22444258_decoy,CP3A4,Decoy,0,-9.76024,-9.82,-4.98,-8.723110599626184
COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1,C27667586_decoy,CP3A4,Decoy,0,-8.81606,-9.59,-2.16,-8.458908930529706
Cc1cc(C)cc(OCC[NH+](C)[C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1,C29153623_decoy,CP3A4,Decoy,0,-8.59778,-8.62,-3.93,-7.709700869772026
CC(C)c1ccc(-c2noc(CCC(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)n2)cc1,C29898719_decoy,CP3A4,Decoy,0,-9.73961,-9.66,-2.85,-9.123626900478788
CCC[NH+](Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,C33126347_decoy,CP3A4,Decoy,0,-9.51988,-8.91,-4.0,-8.634459132580554
C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1,C34921833_decoy,CP3A4,Decoy,0,-8.80566,-9.81,-2.76,-8.735519604008214
COc1ccccc1C[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@H]1C(C)C,C35442730_decoy,CP3A4,Decoy,0,-9.52491,-10.03,-2.33,-8.48221863418008
CCCC[NH+](CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1,C35483420_decoy,CP3A4,Decoy,0,-8.53258,-8.67,-3.16,-8.28291921896211
CCCCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC,C35486354_decoy,CP3A4,Decoy,0,-9.3098,-9.0,-2.67,-8.615186983448286
CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1,C35486379_decoy,CP3A4,Decoy,0,-9.46538,-8.16,-4.27,-9.071209539732736
C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN(C)C1CC[NH+](C)CC1,C35641379_decoy,CP3A4,Decoy,0,-9.29814,-8.15,-2.0,-8.116900943826042
CCCCN(Cc1[nH+]ccn1C)c1nc2ccccc2c2nnc(-c3ccc(OC)c(OC)c3)n12,C35889467_decoy,CP3A4,Decoy,0,-9.43197,-8.49,-4.06,-8.206664601212038
COc1ccc(-c2oc3ncnc(NCCC[NH+](C)C)c3c2-c2ccc(OC)cc2)cc1,C09429895_decoy,CP3A4,Decoy,0,-9.64334,-7.68,-3.74,-7.410040739242728
COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3C)nc12,C36644953_decoy,CP3A4,Decoy,0,-8.01971,-7.48,-4.97,-7.747742651310375
CC[NH+](CC)CCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1nc2c(C)cc(Cl)cc2s1,C38837346_decoy,CP3A4,Decoy,0,-9.60029,-8.08,-3.83,-8.419728370962348
CC[NH+](CC)C[C@@H](C)CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1C,C15894663_decoy,CP3A4,Decoy,0,-10.145,-9.71,-4.14,-8.752380137781412
CC[NH+](CC)CCn1/c(=N/C(=O)CCc2ncc(-c3ccc(C)cc3)o2)[nH]c2ccccc21,C58510901_decoy,CP3A4,Decoy,0,-8.8564,-8.7,-1.8,-8.148724650476668
CCCC[NH+](C)Cc1c(O)cc(C)c2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O,C41584030_decoy,CP3A4,Decoy,0,-9.73767,-7.59,-2.1,-9.09841268406971
CCOCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)C3=c4ccccc4=[NH+][C@H]3C)nnc12,C39771753_decoy,CP3A4,Decoy,0,-9.15947,-9.45,-2.8,-8.988111334124683
CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC3=c4cc(OC)ccc4=[NH+]C3)ccc12,C63384867_decoy,CP3A4,Decoy,0,-8.34717,-9.2,-1.98,-8.08463901129642
CN(C)c1ccc([C@H](CNC(=O)CCCn2c(=O)oc3ccccc32)C2=c3ccccc3=[NH+]C2)cc1,C63399769_decoy,CP3A4,Decoy,0,-9.47365,-10.48,-3.43,-9.756220671616974
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCC3=c4ccccc4=[NH+]C3)cc2)cc1,C63730140_decoy,CP3A4,Decoy,0,-9.38684,-9.09,-3.96,-7.152317535767125
O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)NCCC1=c2ccccc2=[NH+]C1,C63809596_decoy,CP3A4,Decoy,0,-10.2759,-10.02,-3.08,-9.141951667326223
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCC1=c2ccccc2=[NH+]C1,C63864641_decoy,CP3A4,Decoy,0,-7.48181,-7.97,-2.35,-6.261114392555172
C=C(C)COc1cc(C)cc2c1[C@H](C)[C@@H](CC(=O)NCCC1=c3cc(OC)ccc3=[NH+]C1)C(=O)O2,C64600405_decoy,CP3A4,Decoy,0,-9.6258,-9.27,-1.72,-8.768253741302463
COC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCC2,C04194741_decoy,CP3A4,Decoy,0,-8.4036,-9.11,-4.16,-7.613052295945728
COc1ccc(Br)cc1/C=N/n1c(-c2ccco2)n[nH]c1=S,C01299255_decoy,CP3A4,Decoy,0,-7.62065,-7.64,-3.83,-5.064028793208505
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1,C04704466_decoy,CP3A4,Decoy,0,-8.60815,-0.22,-3.09,-3.336740950578416
Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(C#N)cc3F)c2C)nc1,C01097172_decoy,CP3A4,Decoy,0,-8.36561,-8.67,-3.26,-6.081170701097012
COC(=O)c1c(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)sc2c1CCC2,C04839851_decoy,CP3A4,Decoy,0,-9.05436,-7.5,-1.36,-6.448401666567532
Cc1nc(SCC(=O)Nc2ccccc2C#N)c2oc3ccccc3c2n1,C02403225_decoy,CP3A4,Decoy,0,-8.74981,-8.91,-1.44,-7.469310664803033
C/C(=N\Cc1cccc(C)c1)C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O,C04817882_decoy,CP3A4,Decoy,0,-9.16771,-9.45,-2.56,-7.774810754254055
N#CC1(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)CCCC1,C06099614_decoy,CP3A4,Decoy,0,-8.15116,-7.33,-1.35,-6.247042044005651
N#Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,C06271049_decoy,CP3A4,Decoy,0,-7.68453,-9.81,-2.58,-6.49388759379079
CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)C1=CCCCC1,C07426194_decoy,CP3A4,Decoy,0,-8.7333,-9.53,-3.1,-8.342768876016263
COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)cc1F,C07458810_decoy,CP3A4,Decoy,0,-7.42662,-8.7,-4.0,-7.026978764044956
Cn1nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)ccc1=O,C09853827_decoy,CP3A4,Decoy,0,-7.62839,-9.56,-4.03,-6.664636067784661
Cc1cnc(-n2ncc(C(=O)NC3CCCC3)c2C)nc1-c1cccs1,C12148754_decoy,CP3A4,Decoy,0,-8.20976,-8.07,-3.64,-7.160466077396797
Cc1nnsc1C(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C,C12454931_decoy,CP3A4,Decoy,0,-9.19085,-10.59,-2.25,-8.06324939719485
CC(C)(C)c1cc(NC(=O)c2cccc(F)c2)n([C@@H]2CCS(=O)(=O)C2)n1,C12737824_decoy,CP3A4,Decoy,0,-7.84323,-8.89,-4.93,-6.255091183889736
O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(-n2cnnn2)cc1,C12942356_decoy,CP3A4,Decoy,0,-7.7588,-8.81,-3.01,-7.6751357455712785
CCc1nnc(NC(=O)[C@H]2Cc3ccccc3N2C(=O)c2ccccc2)s1,C15773882_decoy,CP3A4,Decoy,0,-6.3118,-8.0,-2.99,-6.585081481228338
Cc1nn(C)cc1[C@H](C)NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,C20616121_decoy,CP3A4,Decoy,0,-8.43095,-9.19,-3.75,-7.135381366386918
C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)NC2(CCCCC2)C1=O,C22461007_decoy,CP3A4,Decoy,0,-8.82763,-8.97,-3.15,-6.329858087181567
Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccccc3N3CCCC3)c12,C22652310_decoy,CP3A4,Decoy,0,-8.1799,-9.17,-3.4,-7.782081885340428
COc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC,C27501192_decoy,CP3A4,Decoy,0,-9.34348,-8.25,-1.31,-6.770635461929173
Cn1ccs/c1=N/C(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1,C29778376_decoy,CP3A4,Decoy,0,-7.54397,-8.37,-4.49,-5.967538124350371
Cc1c(Cl)cccc1NC(=O)[C@@H](C)n1ncc(-c2ccccc2)nc1=O,C33324551_decoy,CP3A4,Decoy,0,-7.85002,-8.74,-1.48,-7.734213374839354
C/C(=N\NC(=O)[C@H]1C=C(c2ccc(Br)cc2)N=N1)c1ccco1,C38626355_decoy,CP3A4,Decoy,0,-8.34811,-7.43,-3.98,-6.332116917162905
COc1ccc2ccccc2c1/C=N\NC1=CN=NC(=O)[C@H]1Br,C38818813_decoy,CP3A4,Decoy,0,-7.63904,-8.64,-1.48,-6.519617422197823
CCSc1nnc(NC(=O)[C@H]2CC(=O)c3cc(Cl)ccc3O2)s1,C39022482_decoy,CP3A4,Decoy,0,-9.39575,-8.82,-3.83,-7.618465872833467
CCNC(=O)c1ccc([C@H]2CCCN2C(=O)[C@@H]2N=NC3=C2CCCC3)s1,C39478882_decoy,CP3A4,Decoy,0,-8.50807,-9.85,-1.2,-7.222977044125009
C[C@@H]1CCC2=C3C(=O)N=C(COC(=O)c4ccc(O)cc4)N=C3S[C@@H]2C1,C39741628_decoy,CP3A4,Decoy,0,-9.80354,-8.79,-1.75,-6.959324101034532
C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)/N=C1/NCCS1,C39748043_decoy,CP3A4,Decoy,0,-9.93202,-6.92,-1.41,-6.746862797075033
Cc1ccc(CN2C[C@H](c3noc(-c4ccc5cc[nH]c5c4)n3)CC2=O)cc1,C44425528_decoy,CP3A4,Decoy,0,-8.30161,-9.53,-4.17,-7.454466847495677
Cc1ccccc1CN1C[C@@H](c2noc(-c3cc4ccccc4[nH]3)n2)CC1=O,C44430019_decoy,CP3A4,Decoy,0,-7.58164,-10.28,-4.42,-6.728080811164776
O=C(Nc1nc(C2CC2)cs1)c1cc([N+](=O)[O-])ccc1Br,C45626602_decoy,CP3A4,Decoy,0,-8.26594,-8.11,-2.47,-6.3585711200543695
CCSc1ccccc1NC(=O)N1CCN(c2cc(C#N)ccn2)CC1,C47857403_decoy,CP3A4,Decoy,0,-8.602,-8.03,-3.01,-7.193455623827272
Cn1ncc(NC(=O)Cn2ccc3cc(-c4cccc(F)c4F)ccc32)n1,C48428193_decoy,CP3A4,Decoy,0,-7.67115,-8.87,-4.18,-6.6409532159533065
CCc1cccc(N2C[C@H](c3noc(-c4cc5ccccc5[nH]4)n3)CC2=O)c1,C49060775_decoy,CP3A4,Decoy,0,-8.96887,-9.39,-1.22,-6.704350581458609
Cc1cc(F)ccc1S(=O)(=O)Nc1cc(N2CCOC2=O)ccc1F,C57122371_decoy,CP3A4,Decoy,0,-7.96349,-9.18,-2.98,-6.402681595002645
C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)o1,C04217810_decoy,CP3A4,Decoy,0,-7.85789,-9.98,-2.47,-6.47529412033601
Cc1ccccc1-c1nnn(CC(=O)Nc2ccccc2Br)n1,C09160913_decoy,CP3A4,Decoy,0,-7.02868,-9.75,-1.59,-7.102716700448389
Cc1ccc(C)c2sc(NC(=O)CCn3ncc(=O)c4ccccc43)nc12,C52938224_decoy,CP3A4,Decoy,0,-8.98162,-8.96,-3.74,-7.556065498465614
CCN1C[C@H](CN(C)C(=O)c2[nH]c3c(c2C)C(=O)CCC3)Oc2ccccc21,C58349261_decoy,CP3A4,Decoy,0,-7.78317,-8.83,-3.87,-7.206123126018608
Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)N1CCCC1,C46909793_decoy,CP3A4,Decoy,0,-8.37759,-9.07,-3.87,-6.9425808110047615
Cc1noc(C)c1CNc1ccc(I)cc1[N+](=O)[O-],C63255259_decoy,CP3A4,Decoy,0,-6.34656,-6.95,-4.19,-5.715607834039159
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCSc3c(F)cccc32)s1,C64245184_decoy,CP3A4,Decoy,0,-8.88138,-8.07,-1.62,-7.092763305716281
CC1CCN(c2ncc3c(n2)CC[C@H](C(=O)N[C@@H](C)c2ccccn2)C3)CC1,C65289552_decoy,CP3A4,Decoy,0,-8.48155,-8.77,-5.14,-7.324326136651252
CSc1ccccc1NC(=O)c1nnn(-c2cccc3ncccc23)c1C,C66752510_decoy,CP3A4,Decoy,0,-8.43827,-9.1,-1.84,-6.839995442358491
CN(C)C(=O)Sc1cccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1,C67022735_decoy,CP3A4,Decoy,0,-8.78209,-9.17,-3.24,-6.9860644520502255
Cc1ccc([C@H](C)NC(=O)c2nnn(-c3cccc4cccnc34)c2C)s1,C67145786_decoy,CP3A4,Decoy,0,-9.04782,-8.33,-2.19,-5.664319278596456
Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2cccc(C)c2C)c(=O)c1=O,C67320390_decoy,CP3A4,Decoy,0,-7.78863,-8.96,-3.07,-7.412970387078472
C[C@@H]1C[C@@H](C)CN(C(=O)N[C@@H](C)c2cccc(S(=O)(=O)N(C)C)c2)C1,C67470485_decoy,CP3A4,Decoy,0,-6.86699,-8.07,-2.88,-6.04274480537068
O=C(Nc1nnc(C(F)F)s1)c1cc(-c2ccco2)nc2ccccc12,C67524312_decoy,CP3A4,Decoy,0,-8.02383,-9.06,-2.56,-7.128737123269572
Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)s1,C05150858_decoy,CP3A4,Decoy,0,-9.22085,-8.39,-2.1,-6.6776875679428205
O=C(NC1=NCCS1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,C06527064_decoy,CP3A4,Decoy,0,-9.49432,-7.73,-2.97,-6.684574637438511
Cc1cc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)no1,C07175868_decoy,CP3A4,Decoy,0,-9.03535,-9.36,-2.99,-7.826232931527529
Cn1c(=O)[nH]c(=O)c2c1nc1n(CCc3ccccc3)c(-c3ccccc3)cn21,C08642814_decoy,CP3A4,Decoy,0,-8.05628,-9.48,-3.67,-7.839940363522986
CCSc1nc2n(n1)[C@@H](c1ccc(O)c(OC)c1)[C@@H]1C(=O)CCCC1=N2,C09331334_decoy,CP3A4,Decoy,0,-10.3165,-8.67,-2.6,-7.570245231254213
Cc1sc2nc(C(C)C)n3c(=O)n(CC(=O)NC(C)(C)C)nc3c2c1C,C12131645_decoy,CP3A4,Decoy,0,-8.50153,-8.41,-1.75,-7.381546536961912
Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2c(C)nc3ncccn23)c1C,C12445913_decoy,CP3A4,Decoy,0,-8.08947,-9.23,-2.63,-8.021330191713913
Cc1ccccc1-n1ncc([C@H](C)NC(=O)c2c(C)nc3ncccn23)c1C,C12445914_decoy,CP3A4,Decoy,0,-7.66572,-9.54,-2.6,-7.606786371230967
CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,C15524681_decoy,CP3A4,Decoy,0,-8.16113,-8.46,-2.21,-6.323039966173796
C[C@@]1(C(=O)NCc2nnc3n2CCCCC3)CC(c2ccccc2Cl)=NO1,C19661013_decoy,CP3A4,Decoy,0,-8.59521,-10.01,-3.03,-8.0253675935248
Cc1noc(C)c1CCC(=O)N1CCc2[nH]nc(-c3ccc(C#N)cc3)c2C1,C23158979_decoy,CP3A4,Decoy,0,-8.13916,-8.89,-4.73,-7.470025175188938
Cc1cn2c(/C=C/C(=O)Nc3cnc4c(cnn4C(C)C)c3)c(C)nc2s1,C24715413_decoy,CP3A4,Decoy,0,-9.38187,-8.76,-3.62,-8.301481222577133
Cc1nn(C)c2c(=O)n(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)cnc12,C28558036_decoy,CP3A4,Decoy,0,-8.86374,19.59,-4.53,3.992196736584498
O=C(NCc1ccco1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1,C33018685_decoy,CP3A4,Decoy,0,-8.14427,-10.74,-1.5,-8.383046750249937
O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@H]12,C35869764_decoy,CP3A4,Decoy,0,-8.52662,-8.64,-2.76,-7.888186808247799
O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1,C15010132_decoy,CP3A4,Decoy,0,-7.3009,-7.97,-3.85,-6.320222635014956
CCn1ncc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3C)c1C,C36616335_decoy,CP3A4,Decoy,0,-9.19452,-8.77,-2.35,-7.989811526778119
Cc1c(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cccc1[N+](=O)[O-],C36748797_decoy,CP3A4,Decoy,0,-7.43926,-7.57,-3.94,-5.865986666753624
CCOC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,C04135139_decoy,CP3A4,Decoy,0,-8.09977,-9.26,-1.65,-7.8683740032817076
CN(C)c1cccc(C(=O)Nc2nnc(-c3ccc(Br)o3)o2)c1,C38551521_decoy,CP3A4,Decoy,0,-8.01884,-7.76,-2.42,-6.597959751983271
COC(=O)[C@@H](C)NC(=O)N1CCC2=NC=N[C@H]2[C@@H]1c1ccc(F)c(F)c1F,C38598394_decoy,CP3A4,Decoy,0,-7.21226,-8.35,-1.43,-6.911660839034877
COc1ccc(C2=C[C@H]([C@H]3Nn4c(nnc4C(F)(F)F)S3)N=N2)cc1,C38745603_decoy,CP3A4,Decoy,0,-7.60369,-7.7,-1.75,-5.79227714894831
Cc1ccc2oc(C(=O)Nc3ccc(Cc4nnc(C)o4)cc3)cc(=O)c2c1,C40324039_decoy,CP3A4,Decoy,0,-8.38883,-10.49,-2.86,-9.496588787430332
CCc1ccc(S(=O)(=O)N2CCN(c3ccc4oc(=O)[nH]c4c3)CC2)s1,C41370735_decoy,CP3A4,Decoy,0,-8.68901,5.51,-3.8,-0.9688214579335996
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCCC4)nc3)CC2)nc1,C45755009_decoy,CP3A4,Decoy,0,-9.10178,-8.71,-1.45,-12.026639936507925
O=C(Cn1cc(Br)c([N+](=O)[O-])n1)Nc1cc(Cl)ccc1F,C54919685_decoy,CP3A4,Decoy,0,-6.01519,-7.74,-2.27,-5.98099818142191
O=c1[nH]c(CCn2cnc3ccccc3c2=O)nc2scc(-c3ccco3)c12,C55503663_decoy,CP3A4,Decoy,0,-8.41786,-8.97,-2.06,-6.564297496439555
CC(C)(C)C(=O)N1CCC(C(=O)Nc2cc(N3CCOC3=O)ccc2F)CC1,C56210530_decoy,CP3A4,Decoy,0,-8.01335,-8.45,-1.93,-6.81047478180066
C[C@H](c1ccccc1)N(C)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O,C21277031_decoy,CP3A4,Decoy,0,-8.05109,-9.55,-2.42,-7.817493061914281
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)on1,C26386838_decoy,CP3A4,Decoy,0,-8.43208,-8.74,-1.55,-6.718114809889145
Cc1ccc(-n2nc(C)c(NC(=O)Cn3cnc4ccccc4c3=O)c2C)cc1,C30822120_decoy,CP3A4,Decoy,0,-8.44852,17.32,-4.9,3.671575517244276
Cc1cc(C)c(-c2csc(NC(=O)Cc3nc4ncccn4n3)n2)cc1C,C58186159_decoy,CP3A4,Decoy,0,-9.53827,-8.78,-2.81,-6.926976698494289
CN1C(Nc2cccc(N3CCOC3=O)c2)=NC(=O)[C@@H]1c1cccc(F)c1,C58264250_decoy,CP3A4,Decoy,0,-8.57055,-9.72,-1.41,-6.118152993102504
CN1C(=O)c2ccc(NC(=O)/C=C/c3ccc(N4CCCC4=O)cc3)cc2C1=O,C58512639_decoy,CP3A4,Decoy,0,-8.50402,3.19,-1.26,-1.889212062015976
Cc1cc(NC(=O)CSc2nn3cnnc3o2)ccc1Br,C59267633_decoy,CP3A4,Decoy,0,-7.61769,-6.69,-2.07,-5.211324992484575
COC(=O)c1sc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)nc1C,C61070914_decoy,CP3A4,Decoy,0,-9.73612,-7.85,-1.3,-6.84670455114362
Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OC3CCCC3)cc1)CC(=O)N2,C32074434_decoy,CP3A4,Decoy,0,-8.95935,-10.65,-1.97,-7.365684540848916
CCOc1cccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C)nn32)c1,C19959964_decoy,CP3A4,Decoy,0,-7.89697,-8.37,-3.63,-6.735966721744939
CC(C)NC(=O)C1CCN(c2nc3ccc(-c4cncnc4)nc3s2)CC1,C65272116_decoy,CP3A4,Decoy,0,-8.51021,-7.74,-1.56,-6.398462162693944
O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc(-c2cn3cccnc3n2)cc1,C65796492_decoy,CP3A4,Decoy,0,-8.18834,-9.3,-2.43,-7.14611591516622
O=C1CCN(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])s2)CCN1,C65902760_decoy,CP3A4,Decoy,0,-6.41685,-8.01,-4.25,-7.299480825752475
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)[C@@H]1CCCN1c1nccs1,C66025108_decoy,CP3A4,Decoy,0,-8.57631,-8.03,-5.11,-6.592404537632072
C[C@@]1(c2ccc(Cl)s2)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O,C66262991_decoy,CP3A4,Decoy,0,-7.99698,-8.11,-2.37,-6.21799308938301
N#C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1cccc(Cl)c1Cl,C66394702_decoy,CP3A4,Decoy,0,-8.51086,-7.34,-1.73,-6.765681047930152
CC(C)Oc1ccc(F)cc1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1,C66433605_decoy,CP3A4,Decoy,0,-7.69805,-8.1,-2.38,-6.420113238523605
Cc1cn2nc(N3CCN(CC(=O)N[C@@H]4CCC[C@@H](C)C4)CC3)sc2n1,C66467834_decoy,CP3A4,Decoy,0,-9.13793,-7.77,-2.92,-6.8598341201980695
CS(=O)(=O)c1c(F)cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1F,C66552852_decoy,CP3A4,Decoy,0,-7.23504,-8.07,-1.68,-5.428871488957807
CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](c3ccccc3)OCC2(C)C)o1,C66759980_decoy,CP3A4,Decoy,0,-7.74145,-9.19,-3.95,-8.187578569029245
Cc1ccc(S(=O)(=O)N(C(=O)c2c(C)noc2C)c2ccc(O)cc2)cc1,C66870151_decoy,CP3A4,Decoy,0,-8.45537,-9.72,-3.03,-7.972602782886555
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)N1CCOC(C)(C)C1,C67373562_decoy,CP3A4,Decoy,0,-7.83451,-8.69,-1.76,-7.278107266371351
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]4C(C)=C(CC[C@@H](C)CN(C(C)=O)C(C)=O)O[C@H]4C[C@@H]32)C1,C04014844_decoy,CP3A4,Decoy,0,-11.2636,-11.61,-1.63,-14.13713643852122
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Br)c2ccccc2S1(=O)=O,C02396893_decoy,CP3A4,Decoy,0,-9.12106,-9.53,-2.19,-8.993125999908754
Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccc(C)cc2)cc1,C03316625_decoy,CP3A4,Decoy,0,-10.4118,-11.44,-2.47,-10.387900894403383
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc2c(c1)-c1ccccc1C2,C03375209_decoy,CP3A4,Decoy,0,-10.3657,-12.29,-4.82,-10.29100412622278
COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCC(C)C)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1,C08425392_decoy,CP3A4,Decoy,0,-10.4034,-10.43,-3.66,-9.251626562895366
COc1cc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OC(C)C)ccc1OC(C)=O,C00861464_decoy,CP3A4,Decoy,0,-10.5755,-10.07,-3.76,-9.376101771651632
COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OC(C)C)ccc1OC(C)=O,C00861463_decoy,CP3A4,Decoy,0,-10.5813,-8.58,-2.2,-9.69828042644088
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1,C02307192_decoy,CP3A4,Decoy,0,-7.58277,-9.54,-3.72,-7.742156331133865
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1,C02307194_decoy,CP3A4,Decoy,0,-8.03461,-9.63,-2.64,-7.670006145509574
CCCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OCC,C03769077_decoy,CP3A4,Decoy,0,-10.7806,-7.71,-3.39,-8.931918622738246
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)sc2cc(CCCC)ccc21,C09275940_decoy,CP3A4,Decoy,0,-11.2363,-8.36,-2.92,-11.16763827703702
CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1,C09635680_decoy,CP3A4,Decoy,0,-11.0712,-8.56,-4.31,-9.646859368526696
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)c1ccccc1OC,C10002172_decoy,CP3A4,Decoy,0,-10.76,-11.08,-2.75,-9.559606989994409
Cc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12,C10527868_decoy,CP3A4,Decoy,0,-10.6945,-10.19,-3.94,-9.612399914941877
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(SC)cccc3s2)cc1,C10819023_decoy,CP3A4,Decoy,0,-10.1257,-8.92,-2.63,-10.425185467425754
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@H]5OC(CC[C@@H](C)CN(C(C)=O)C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@H]32)C1,C12653299_decoy,CP3A4,Decoy,0,-10.5879,-11.5,-2.02,-9.838051638211608
CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)n1-c1ccccc1C,C03026901_decoy,CP3A4,Decoy,0,-10.8323,-9.15,-3.59,-9.072880459249223
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2cccc(OC)c21,C12063374_decoy,CP3A4,Decoy,0,-11.0156,-9.89,-3.52,-9.132704572129011
CCCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1)S(=O)(=O)c1ccc(Cl)cc1,C16429147_decoy,CP3A4,Decoy,0,-9.49175,-9.63,-2.44,-9.575504101074618
Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(F)cc2)CC(C)C)c(C)c1,C16509319_decoy,CP3A4,Decoy,0,-10.6814,-10.01,-3.12,-9.456920865220074
CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1,C16754985_decoy,CP3A4,Decoy,0,-9.41994,-9.34,-2.83,-7.975444887984498
Cc1cc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2cc1C,C22903005_decoy,CP3A4,Decoy,0,-10.1769,-9.37,-3.68,-8.812967673465502
CCc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1,C28063308_decoy,CP3A4,Decoy,0,-11.0647,-8.84,-3.32,-9.045940042752743
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1C,C33607479_decoy,CP3A4,Decoy,0,-8.41849,-9.89,-3.32,-8.522224386551759
CN(Cc1ccccc1)c1nc2c(c(Oc3ccc(F)cc3)n1)CN(S(=O)(=O)c1ccc(F)cc1)CC2,C34756741_decoy,CP3A4,Decoy,0,-8.96258,-11.21,-5.05,-8.65892342317839
CCCCc1nc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccccc3)noc2n1,C34810400_decoy,CP3A4,Decoy,0,-8.9988,-3.12,-4.19,-3.9167625811212448
CCCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)S(=O)(=O)c1ccc2ccccc2c1,C35063402_decoy,CP3A4,Decoy,0,-9.92648,-0.16,-3.02,-4.670218398071603
CCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1)S(=O)(=O)c1cccc2ccccc12,C35091174_decoy,CP3A4,Decoy,0,-9.86764,-2.2,-2.87,-5.770357677026777
CC[C@H](Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1)C(=O)N1CCc2ccccc2C1,C35702560_decoy,CP3A4,Decoy,0,-11.3198,-11.75,-3.19,-10.295391298515217
CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S,C36080005_decoy,CP3A4,Decoy,0,-11.035,-9.01,-3.24,-8.910552347717775
Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)S(=O)(=O)c2ccc(C)cc2)cc1,C36124226_decoy,CP3A4,Decoy,0,-11.3287,-10.07,-2.72,-10.526407258909993
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C,C36372148_decoy,CP3A4,Decoy,0,-10.7073,-9.26,-3.11,-11.904123943626896
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S,C26503388_decoy,CP3A4,Decoy,0,-10.9166,-9.37,-3.35,-9.039266311375856
CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1,C38608043_decoy,CP3A4,Decoy,0,-8.02886,-11.81,-2.73,-8.205713710097417
CC1(C)CN(S(=O)(=O)Oc2ccccc2)C(=O)N1CC1(C2CCCCC2)CCN(Br)CC1,C39486996_decoy,CP3A4,Decoy,0,-9.95169,-10.42,-3.57,-9.048283155710449
Cc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)sc2c1,C10528466_decoy,CP3A4,Decoy,0,-10.4216,-10.37,-5.3,-9.068084970295384
CCCCCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1OC,C39911191_decoy,CP3A4,Decoy,0,-7.17581,-10.42,-2.73,-7.651244575776089
CCOc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1OCC,C39911354_decoy,CP3A4,Decoy,0,-9.50976,-10.41,-3.77,-9.184893373357408
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@]12C,C39945903_decoy,CP3A4,Decoy,0,-10.9867,-9.61,-1.35,-8.55392373170956
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2C[C@H](C)C[C@H](C)C2)SC1=S,C39989755_decoy,CP3A4,Decoy,0,-10.7107,-8.96,-3.26,-8.905703521934036
CCOc1cc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C,C40045290_decoy,CP3A4,Decoy,0,-9.8664,-9.09,-2.09,-9.56857845705344
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2coc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)C1,C35338213_decoy,CP3A4,Decoy,0,-10.792,-11.37,-4.44,-9.407343098996185
Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1,C01242466_decoy,CP3A4,Decoy,0,-11.5179,-9.74,-2.96,-9.13015782926662
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1,C01816100_decoy,CP3A4,Decoy,0,-12.2343,13.47,-3.46,0.4731400956990283
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1,C01816101_decoy,CP3A4,Decoy,0,-12.2376,13.47,-2.55,0.4675709225959253
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1,C01836912_decoy,CP3A4,Decoy,0,-9.69472,-9.57,-2.46,-11.267921671316328
CCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3sc4c(c3c2=O)CCCC4)cc1,C01871471_decoy,CP3A4,Decoy,0,-11.0729,24.08,-4.53,6.291997140474532
Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)C(c4ccccc4)c4ccccc4)nnc23)c1,C02626053_decoy,CP3A4,Decoy,0,-10.1416,-12.05,-3.28,-10.434198791384388
CC(=O)N(c1ccccc1)c1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cs1,C03429785_decoy,CP3A4,Decoy,0,-12.2287,-10.61,-2.79,-12.206778670692806
CCN(CC)c1ccc(/C=C2\SC(=O)N=C2N2N=C(c3ccccc3)C[C@H]2c2ccc(N(C)C)cc2)cc1,C54201266_decoy,CP3A4,Decoy,0,-11.8903,-9.86,-3.56,-11.816902303733832
O=C([O-])c1cc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)ccc1O,C05345826_decoy,CP3A4,Decoy,0,-8.52282,-9.21,-3.6,-6.820108902124328
O=[N+]([O-])c1cc(Br)cc(/C=N/NC(=S)Nc2ccccc2)c1[O-],C05800050_decoy,CP3A4,Decoy,0,-8.17183,-8.33,-2.43,-6.8898140240608905
CC(C)(C)[C@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])csc2C1,C06363913_decoy,CP3A4,Decoy,0,-9.33318,-8.42,-1.57,-8.339196159630532
Cc1ccc(S(=O)(=O)Nc2cc(S[C@@H](C)C(=O)[O-])c(O)c3ccccc23)c(C)c1,C08870713_decoy,CP3A4,Decoy,0,-8.67066,-9.56,-2.69,-8.372420606876256
O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1,C09013937_decoy,CP3A4,Decoy,0,-8.95927,-8.67,-1.36,-7.353914754485419
CN1C(=O)N[C@H](c2ccc(C(=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F,C09096743_decoy,CP3A4,Decoy,0,-8.95777,-9.52,-2.1,-9.161148512842509
O=C([O-])c1cccc2cccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c12,C11851814_decoy,CP3A4,Decoy,0,-7.63509,-10.47,-1.58,-7.538293244868266
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2,C13029441_decoy,CP3A4,Decoy,0,-9.26609,-11.08,-3.11,-9.1793668965279
O=C([O-])c1ccc(Br)c(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC3)c1,C13059040_decoy,CP3A4,Decoy,0,-8.23778,-9.43,-2.61,-9.202410744261227
O=C([O-])c1cccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1,C13059724_decoy,CP3A4,Decoy,0,-8.53443,-9.37,-2.62,-8.326542220896576
C[C@H]1CCc2sc(C(=O)NNC(=O)C[C@](C)(C(=O)[O-])c3ccccc3)cc2C1,C13250115_decoy,CP3A4,Decoy,0,-9.19275,-8.03,-3.72,-8.049579979045731
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC(=O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@@H]3O,C13400887_decoy,CP3A4,Decoy,0,-10.2311,-9.67,-2.14,-7.805462427010729
O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1,C13426024_decoy,CP3A4,Decoy,0,-8.49858,3.26,-3.67,-2.133919199815324
O=C(NC(=S)Nc1ccc(Br)cc1C(=O)[O-])c1ccc(Cl)cc1,C16400880_decoy,CP3A4,Decoy,0,-7.89508,-7.93,-3.85,-7.662447348914048
C/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)c1ccc(NC(=O)c2ccc(C)cc2)cc1,C16513472_decoy,CP3A4,Decoy,0,-8.81058,-8.98,-2.05,-7.488832447038105
Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c(C(=O)NC2CCCC2)c1C,C17080227_decoy,CP3A4,Decoy,0,-8.76144,-8.54,-4.21,-7.512022692707853
O=C(Nc1ccc(Cl)cc1)c1ccsc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2,C17090900_decoy,CP3A4,Decoy,0,-7.67029,-9.14,-5.18,-7.9468436442047965
O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CCCCC2,C17102458_decoy,CP3A4,Decoy,0,-8.99262,-9.11,-4.45,-8.789118403809715
C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NCc2ccco2)C1,C19641230_decoy,CP3A4,Decoy,0,-9.21127,-9.67,-5.17,-9.423777548338206
CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1,C19641757_decoy,CP3A4,Decoy,0,-9.15192,-9.37,-3.24,-8.468940292510824
Cc1sc2nc(SCc3nnc([S-])n3-c3ccccc3)nc(N)c2c1C,C01826337_decoy,CP3A4,Decoy,0,-9.78716,-9.3,-2.57,-8.675297064186996
Nc1ncc(Br)cc1S(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1,C20467655_decoy,CP3A4,Decoy,0,-6.95363,-8.5,-2.09,-5.882583733750704
CNC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NC(C)C)N2[C@H]1c1ccccc1Cl,C35693326_decoy,CP3A4,Decoy,0,-9.00626,-8.64,-1.49,-7.958575778662394
COc1cc([N-]S(=O)(=O)c2cc(Br)ccc2Br)ccc1N,C36296132_decoy,CP3A4,Decoy,0,-7.74167,-7.15,-3.06,-6.80807898238178
Nc1ccc(S(=O)(=O)[N-]c2nccc(/C=C/c3cccc(Br)c3)n2)cc1,C08444948_decoy,CP3A4,Decoy,0,-8.5615,-9.78,-3.07,-7.00705840690802
O=C(/C=C/c1ccco1)NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1,C13121795_decoy,CP3A4,Decoy,0,-9.7172,-8.01,-2.55,-8.27627792325184
Cc1ccc([C@@H]2C=C(c3c([O-])n(-c4ccccc4)c4ccccc4c3=O)NC(=S)N2)cc1,C01095988_decoy,CP3A4,Decoy,0,-10.45,-9.92,-3.73,-8.60007021357112
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C38600202_decoy,CP3A4,Decoy,0,-9.60629,-9.15,-1.26,-9.16955685317794
O=C(NC1CC1)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)[O-])sc2c1CCCC2,C17090758_decoy,CP3A4,Decoy,0,-9.10961,-9.68,-4.39,-8.324628901015783
CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)[O-])c1C(=O)NC1CCCC1,C17098111_decoy,CP3A4,Decoy,0,-8.70777,-8.39,-3.93,-8.270622047618213
CSc1cnc2c3c(n(-c4ccccc4[O-])c(=O)c2c1)C(=O)C[C@@H](c1ccccc1O)N3,C39449324_decoy,CP3A4,Decoy,0,-10.1504,-10.94,-4.72,-9.863236696479335
CC1=C([C@H](c2ccc(I)cc2)c2c(C)n[nH]c2[O-])[C@@H](O)N=N1,C39960406_decoy,CP3A4,Decoy,0,-7.2385,-7.88,-1.59,-7.23425690043521
O=C(Nc1ccccc1F)c1ccsc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)[O-],C17090609_decoy,CP3A4,Decoy,0,-9.19066,-8.32,-3.01,-7.736505177154562
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@]21C,C44699294_decoy,CP3A4,Decoy,0,-9.61722,-8.62,-1.35,-8.949514855689056
O=C(/N=c1/[nH]c(-c2ccc(Br)cc2)cs1)c1c([O-])[nH]c2ccccc2c1=O,C08995301_decoy,CP3A4,Decoy,0,-9.59618,-9.2,-2.71,-6.45190968739402
O=C(Nc1[nH+]cccc1[O-])c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1,C22265247_decoy,CP3A4,Decoy,0,-9.68345,-8.26,-1.43,-6.899448106486954
CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1C(=O)[O-],C18195335_decoy,CP3A4,Decoy,0,-9.16966,-10.73,-1.25,-7.869566216305572
C=C1C=C([O-])N2C(=N/C(=N/c3cccc(C(F)(F)F)c3)N[C@H]2c2ccccc2)N1,C38201408_decoy,CP3A4,Decoy,0,-7.83174,-11.52,-2.72,-7.627448032170687
Cc1cccc(C(N)=O)c1[N-]S(=O)(=O)c1cc(Br)ccc1Br,C26539146_decoy,CP3A4,Decoy,0,-8.76654,-7.85,-3.55,-6.885586848422848
O=C1N=C([O-])/C(=C\c2ccc(O)cc2O)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,C59105162_decoy,CP3A4,Decoy,0,-10.0943,-9.99,-3.17,-6.93828852718126
Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cccc(I)c1,C20151777_decoy,CP3A4,Decoy,0,-9.48734,-7.18,-2.16,-6.528540152900867
Cc1cc(Br)cc(Br)c1NC(=O)CSc1nc([O-])cc(=O)[nH]1,C59941844_decoy,CP3A4,Decoy,0,-9.40955,-7.47,-1.95,-7.561179963183847
O=C1C[C@]2(C(=O)Nc3ccccc32)c2sc(C(=O)[O-])c(-c3ccccc3Cl)c2N1,C36353946_decoy,CP3A4,Decoy,0,-7.71241,-10.56,-2.88,-6.709419654827534
Cc1nc(NC(=O)Nc2ccc(I)cc2C(=O)[O-])sc1C,C62824802_decoy,CP3A4,Decoy,0,-8.1901,-7.13,-2.24,-6.074384363006006
CO[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(I)cc1C(=O)[O-],C62824889_decoy,CP3A4,Decoy,0,-6.96168,-7.71,-1.23,-6.645068635935176
C[C@H](O)CN(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)[O-],C62825631_decoy,CP3A4,Decoy,0,-7.42076,-6.45,-2.83,-6.429964806182966
CN(C(=O)c1cccc(I)c1)c1ccc(C(=O)[O-])cc1N,C62833354_decoy,CP3A4,Decoy,0,-7.13616,-7.35,-3.64,-6.125783067344108
CCOc1cc([C@H]2c3c(ccc4ccccc34)[N-]C3=NC(=O)NC(=O)[C@H]32)ccc1O,C63515312_decoy,CP3A4,Decoy,0,-8.98545,-10.21,-2.43,-7.451626672619128
CCN1C([O-])=C(C(=O)/N=c2\[nH]c(-c3ccccc3)cs2)[C@H](O)c2ccccc21,C64198453_decoy,CP3A4,Decoy,0,-9.23827,-8.93,-3.62,-6.98145476053519
Cc1[nH]c2ccccc2c1/C([O-])=C(/C#N)C(=O)CC[C@@H]1Cc2ccccc2NC1=O,C66504552_decoy,CP3A4,Decoy,0,-8.01336,-9.62,-4.26,-7.3005961424352
Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,C00822427_decoy,CP3A4,Decoy,0,-6.5867,-9.39,-1.71,-6.506990169791445
CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-],C05248138_decoy,CP3A4,Decoy,0,-7.77976,-10.12,-1.86,-8.83947288269149
O=C1CN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2N1,C03530072_decoy,CP3A4,Decoy,0,-8.77792,-9.46,-2.18,-7.458220655162247
CC1=NN(C(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])[C@](O)(C(F)(F)F)C1,C06394301_decoy,CP3A4,Decoy,0,-5.3036,-7.84,-3.05,-5.678341496718024
COC(=O)c1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,C06859743_decoy,CP3A4,Decoy,0,-7.64565,-7.0,-3.64,-6.094293646089683
COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1OC,C04206035_decoy,CP3A4,Decoy,0,-8.47233,-7.89,-1.56,-6.2624926924242335
CS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc4ccccc4o3)o2)cc1,C09169991_decoy,CP3A4,Decoy,0,-7.742,14.44,-4.39,2.025525946990516
Cc1ccc(N2CCn3c(SCC(=O)Nc4cc(C)on4)nnc32)cc1,C09651625_decoy,CP3A4,Decoy,0,-8.13809,-8.95,-2.71,-7.333445547876111
CSc1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,C10608230_decoy,CP3A4,Decoy,0,-7.09266,-8.56,-3.55,-7.584225231828128
Cc1nnc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)s1,C11212331_decoy,CP3A4,Decoy,0,-8.82577,-9.43,-2.45,-7.896371583311555
O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)[C@H]1COc2ccccc2O1,C12778666_decoy,CP3A4,Decoy,0,-8.26126,-9.06,-2.01,-6.985630336259969
CC(=O)N1CCc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,C12864556_decoy,CP3A4,Decoy,0,-7.21386,-7.61,-2.69,-6.663949344456173
Cc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,C13041414_decoy,CP3A4,Decoy,0,-6.93997,-8.09,-3.07,-6.590846843674358
COc1ccc(Cc2nnc3sc(-c4cc(C)n[nH]4)nn23)cc1OC,C22504196_decoy,CP3A4,Decoy,0,-8.49783,-8.96,-2.16,-6.318507512706992
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@@H](O)C1,C23709357_decoy,CP3A4,Decoy,0,-7.64442,-8.9,-2.1,-6.564798618254907
O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1cccc(-n2cnnn2)c1,C27227335_decoy,CP3A4,Decoy,0,-6.86276,-7.92,-3.17,-5.9586675857690095
Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sccc2c1=O,C28607502_decoy,CP3A4,Decoy,0,-8.58177,-8.19,-3.62,-7.6247400618792
CC(C)c1noc(CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)n1,C29144081_decoy,CP3A4,Decoy,0,-8.03419,-10.47,-2.66,-7.3334109777527825
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@H]1COc2ccccc2O1,C30319023_decoy,CP3A4,Decoy,0,-7.6067,-9.05,-2.3,-7.038540777620028
CC(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1,C31553248_decoy,CP3A4,Decoy,0,-7.19661,-7.92,-3.29,-6.034591145433418
C[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1,C32806462_decoy,CP3A4,Decoy,0,-7.14933,-8.21,-1.68,-6.625153910111509
Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NC(C)C)n3)n2)cc1,C33292418_decoy,CP3A4,Decoy,0,-7.76176,-8.55,-2.31,-6.913530098807763
CCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)N2CCC[C@H]12,C36044357_decoy,CP3A4,Decoy,0,-7.21178,-7.52,-2.29,-5.989439031146312
C=CCNC(=O)N1CCc2nc(N3CCOCC3)nc(N3CCCC3)c2C1,C34679135_decoy,CP3A4,Decoy,0,-7.9959,-7.67,-2.56,-7.452576122962147
Cc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N,C00669045_decoy,CP3A4,Decoy,0,-6.49639,-7.8,-3.21,-6.211703859450567
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@@H]1COc2ccccc2O1,C04716041_decoy,CP3A4,Decoy,0,-6.76619,-8.62,-0.86,-6.387243549687012
O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1,C04031521_decoy,CP3A4,Decoy,0,-6.74994,-9.0,-3.68,-6.406697960850022
COc1cc(OC)c(NC(=O)c2c(C)oc3ncn(C)c(=O)c23)cc1Cl,C08603704_decoy,CP3A4,Decoy,0,-7.18664,-7.43,-3.92,-6.849877363171184
CC(C)=C1SC(=O)N(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C1=O,C39794340_decoy,CP3A4,Decoy,0,-6.53972,-8.46,-4.17,-5.82927597335392
Cc1nc(C2(NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCCC2)no1,C42698331_decoy,CP3A4,Decoy,0,-8.14455,-8.4,-1.92,-7.990681071431829
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)NCC(F)(F)F)CC1,C46915638_decoy,CP3A4,Decoy,0,-7.80998,-8.9,-1.26,-6.568809045851272
Cc1cc(-n2c(C)cc(/C=N/NC(=O)Cn3cnc4ccccc43)c2C)no1,C08017231_decoy,CP3A4,Decoy,0,-8.82001,-9.41,-3.37,-7.708171104342644
C[C@H]1Cc2cc([N+](=O)[O-])ccc2N1C(=O)C(=O)N(C)Cc1ccc(O)cc1,C48034774_decoy,CP3A4,Decoy,0,-7.09073,-8.56,-1.97,-6.508202265280381
C[C@H](C(=O)Oc1ccc2c(c1)OCC(=O)N2)N1C(=O)c2ccccc2C1=O,C49756280_decoy,CP3A4,Decoy,0,-7.45446,-9.02,-4.27,-6.606141788289329
C#CCN1C(=O)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21,C04702460_decoy,CP3A4,Decoy,0,-7.27695,-9.32,-3.3,-6.802006693751871
C[C@@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccc(F)cc1,C04563952_decoy,CP3A4,Decoy,0,-6.8088,-7.2,-1.72,-5.838803774099995
CCc1noc(C)c1C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12,C18948618_decoy,CP3A4,Decoy,0,-7.50815,-8.3,-1.72,-6.490618717661201
C[C@H]1CN(C(=O)c2ccc(CNc3ccc([N+](=O)[O-])cn3)cc2)C[C@H](C)O1,C60082566_decoy,CP3A4,Decoy,0,-8.02845,-8.27,-2.77,-7.160776160736631
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1,C60161680_decoy,CP3A4,Decoy,0,-7.47867,-7.22,-2.0,-7.947682750216018
C[C@H]1CCc2c(sc(NC(=O)CCn3cc([N+](=O)[O-])cn3)c2C#N)C1,C63569093_decoy,CP3A4,Decoy,0,-7.28563,-7.41,-4.7,-7.040156502480876
CCOc1cccc2n[nH]/c(=N\C(=O)CCC(=O)N3CCCCCC3)n12,C65314466_decoy,CP3A4,Decoy,0,-7.06381,-7.84,-1.88,-7.083923932516081
COc1cc2c(c(OC)c1OC)[C@@H](c1ccc3c(c1)nnn3C)CC(=O)N2,C65370651_decoy,CP3A4,Decoy,0,-7.45784,-7.9,-1.6,-6.421621542785788
Cc1cc([C@@H](C)NC(=O)C(=O)N2CCCc3cc([N+](=O)[O-])ccc32)c(C)o1,C65616575_decoy,CP3A4,Decoy,0,-6.89059,-8.45,-3.68,-6.883604256602409
CC[C@@H]1CCc2nc(NC(=O)Cn3cc([N+](=O)[O-])nc3C)sc2C1,C65735374_decoy,CP3A4,Decoy,0,-8.01865,-7.67,-3.07,-6.626435350948574
CS(=O)(=O)N[C@@H]1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C1,C66453220_decoy,CP3A4,Decoy,0,-8.72435,-7.07,-1.83,-5.37593360403758
Cc1cc(NS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)n(C)n1,C66737547_decoy,CP3A4,Decoy,0,-7.12759,-7.56,-4.43,-5.907068693992981
COC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)C1,C66856604_decoy,CP3A4,Decoy,0,-8.32502,-10.03,-2.4,-9.088994827156212
CN1/C(=C(/C#N)C(=O)Cn2nnc(-c3ccccc3)n2)Nc2ccccc21,C66863682_decoy,CP3A4,Decoy,0,-7.64199,-8.91,-2.46,-5.70390263806473
O=C(Nc1ccncc1[N+](=O)[O-])c1nn(-c2ccccc2F)c2c1CCC2,C67169954_decoy,CP3A4,Decoy,0,-6.84899,-8.53,-1.73,-6.761499484638847
Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1,C18244157_decoy,CP3A4,Decoy,0,-7.451,-8.36,-3.48,-6.64796279612581
CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCN(c2ccccc2OC)CC1,C06077499_decoy,CP3A4,Decoy,0,-10.5092,-11.03,-4.23,-10.533800122636451
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[NH+]1CCN(c2ccccc2OC)CC1,C06077717_decoy,CP3A4,Decoy,0,-9.98144,-10.67,-4.32,-8.923372687811277
O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1ccc(Br)cc1,C08770134_decoy,CP3A4,Decoy,0,-10.0881,24.65,-2.72,6.12549531350721
C[NH+](C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc1=O)CCCC2,C09324982_decoy,CP3A4,Decoy,0,-9.89412,-9.66,-3.23,-8.62328926175763
Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)c(N3CCC[C@H](O)C3)[nH+]c2c1,C12097939_decoy,CP3A4,Decoy,0,-11.4276,-10.68,-3.67,-9.47886208072026
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](CCSC)(C(=O)OC)[NH2+][C@H]3c2ccc(OC)cc2OC)cc1,C12497866_decoy,CP3A4,Decoy,0,-10.3584,-8.45,-3.84,-8.637500422892467
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+](Cc3cccnc3)Cc3ccco3)cc12,C06244889_decoy,CP3A4,Decoy,0,-10.9387,-10.39,-2.86,-10.51938028658398
CC[C@H](c1nnnn1C1CCCCC1)[NH+](Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064836_decoy,CP3A4,Decoy,0,-9.97309,-11.07,-3.44,-10.467656506659123
CC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064934_decoy,CP3A4,Decoy,0,-9.61657,-11.92,-3.29,-10.184800023130526
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+](Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064945_decoy,CP3A4,Decoy,0,-9.13472,-1.8,-3.21,-5.077950498288704
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,C13065041_decoy,CP3A4,Decoy,0,-10.0606,-10.34,-2.88,-9.859387900851576
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)[NH+](Cc1ccccc1)Cc1ccc(Cl)cc1,C06408710_decoy,CP3A4,Decoy,0,-10.5254,-10.79,-3.28,-9.853459160298677
O=C(NCC[NH+]1CCCC1)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1,C16460214_decoy,CP3A4,Decoy,0,-9.6917,-8.73,-3.24,-7.759026335856245
C[NH+](C)CCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1,C16461192_decoy,CP3A4,Decoy,0,-10.8659,-9.11,-2.09,-9.765670646490229
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1OCC,C09044164_decoy,CP3A4,Decoy,0,-9.46525,-7.61,-3.17,-8.041785157769528
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1,C09312478_decoy,CP3A4,Decoy,0,-10.3199,-9.69,-2.97,-9.442772144819289
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)c1,C21596135_decoy,CP3A4,Decoy,0,-11.316,-8.64,-2.13,-8.317243455844947
C[NH+]1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1,C28825261_decoy,CP3A4,Decoy,0,-9.52169,-10.99,-2.5,-9.663320926844063
COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCN(c4cccc[nH+]4)CC3)cc2)c2cccs2)cc1,C29130409_decoy,CP3A4,Decoy,0,-12.1264,-10.05,-3.93,-9.036631616516246
COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCN(c4cccc[nH+]4)CC3)cc2)c2cccs2)cc1,C29130412_decoy,CP3A4,Decoy,0,-12.1349,-8.96,-4.19,-9.044615825299418
COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCN(c4cccc[nH+]4)CC3)cc2)c2cccs2)cc1,C29130416_decoy,CP3A4,Decoy,0,-11.795,-9.36,-4.28,-9.163406664193651
CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1,C30753696_decoy,CP3A4,Decoy,0,-10.8028,-9.12,-4.7,-9.2656923169443
CCC[NH+]1CCN(c2nc(SCC(=O)NC3CCCCC3)nc3sc4c(c23)CC(C)(C)OC4)CC1,C34750221_decoy,CP3A4,Decoy,0,-12.5167,-8.03,-2.16,-8.711715217299442
C[C@@H](c1nc2ccccc2c(=O)n1-c1ccccc1)N(CC[NH+](C)C)C(=O)Nc1cccc(Cl)c1Cl,C35037266_decoy,CP3A4,Decoy,0,-8.41881,-10.19,-2.53,-8.471512297227072
CCc1ccccc1-n1c([C@H](C)N(CC[NH+](C)C)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O,C35073232_decoy,CP3A4,Decoy,0,-8.1952,-9.09,-3.58,-8.497582549916768
CCOC(=O)c1c(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)sc2c1CC[NH+](C)C2,C35550787_decoy,CP3A4,Decoy,0,-9.76636,-8.42,-3.94,-8.32961740037553
COCc1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)nc(SCc2ccc(C(=O)NC3CC3)cc2)n1,C35698854_decoy,CP3A4,Decoy,0,-13.2002,-10.9,-1.43,-13.585097857538752
COc1ccc(OC[C@H](O)C[NH+](Cc2ccccc2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1,C35781260_decoy,CP3A4,Decoy,0,-10.7901,-10.5,-2.69,-9.272337681025707
Cc1ccc(C[NH+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1,C35815134_decoy,CP3A4,Decoy,0,-11.2093,-10.59,-2.66,-12.371008688620838
CC(C)c1ccc(-n2cc(-c3ccccc3)[nH]/c2=N\C(=O)CN(CC[NH+](C)C)C(=O)c2cccs2)cc1,C36046196_decoy,CP3A4,Decoy,0,-7.98646,-10.24,-3.68,-9.1210743699183
Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1C[NH+](C[C@H](O)Cc1ccccc1)C[C@@H]1CCCO1,C36303533_decoy,CP3A4,Decoy,0,-9.64413,-10.63,-4.44,-10.101879843300535
Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1C[NH+](C[C@H](O)Cc1ccccc1)C[C@H]1CCCO1,C36303536_decoy,CP3A4,Decoy,0,-10.3273,-11.06,-4.12,-10.435076391502497
COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=S)Nc1ccc(F)cc1,C36312898_decoy,CP3A4,Decoy,0,-10.2614,-9.34,-3.22,-9.712642526506093
Cc1cccc([C@H]2SCC(=O)N(CC(=O)NCC[NH+](C)C)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)c1,C37427443_decoy,CP3A4,Decoy,0,-10.4164,-10.55,-3.08,-10.17548173904192
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2OC)[NH+]2CCCC2)c1,C13009096_decoy,CP3A4,Decoy,0,-8.99789,-9.2,-1.75,-9.07709644291746
COc1cc(C2=NC(C(=O)NCCc3ccc(Cl)cc3)=CC3=c4ccccc4=[NH+][C@@H]23)cc(OC)c1OC,C38563965_decoy,CP3A4,Decoy,0,-11.118,-10.23,-4.8,-9.483647640864938
CN1CCCc2cc([C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N3CC[NH+](C)CC3)ccc21,C38673069_decoy,CP3A4,Decoy,0,-9.50726,-10.07,-4.59,-8.591344872156338
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2,C39293341_decoy,CP3A4,Decoy,0,-12.1959,-9.2,-1.6,-10.44288685177838
CCOC1=C[C@@H]2C[C@H]3CO[P@](=O)(Cc4ccccc4)N[NH+]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1,C39466934_decoy,CP3A4,Decoy,0,-9.65862,1.93,-3.37,-3.1177706607986067
Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[NH+]2CCCC2)cc1,C40323047_decoy,CP3A4,Decoy,0,-10.4,-10.04,-3.19,-9.815941450303596
COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1c(F)cccc1Cl,C40744723_decoy,CP3A4,Decoy,0,-10.2345,-8.01,-4.02,-8.325062985341773
O=C(C[NH+]1C[C@@H](NC(=O)c2ccc(Cl)s2)[C@H](C2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F,C43012581_decoy,CP3A4,Decoy,0,-10.9659,-10.82,-4.69,-10.349392442805696
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCC[C@@H](C)C4)cc3)ccc2C)c(C)c1,C44878378_decoy,CP3A4,Decoy,0,-10.1682,-10.75,-3.21,-9.308062366998309
Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)[NH+](C)C)cc1,C49488690_decoy,CP3A4,Decoy,0,-10.5181,-10.4,-2.87,-9.443816342246528
CN(C)c1ccc(Nc2cc3nc4ccc(N(C)C)cc4[n+](-c4ccccc4)c3cc2Nc2ccccc2)cc1,C43199470_decoy,CP3A4,Decoy,0,-11.6838,4.58,-1.92,-3.1301343387251013
Cc1cccc(-n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nnc2C2=c3ccccc3=[NH+]C2)c1,C63182425_decoy,CP3A4,Decoy,0,-10.6346,-11.17,-3.61,-9.52292379678849
CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@H]5C=c6ccccc6=[NH+]5)CC[C@]4(C)[C@@H]3CC[C@]12C,C63351381_decoy,CP3A4,Decoy,0,-11.3999,-11.45,-3.67,-12.008357607352872
C[C@@H](C(=O)NCCC(c1ccccc1)c1ccccc1)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O,C63362077_decoy,CP3A4,Decoy,0,-10.7464,-10.86,-2.32,-11.772404177642342
COc1ccc(C2=N[C@@H]3C(C(=O)NCCC4=c5cc(Cl)ccc5=[NH+]C4)=CNN3C(C(F)(F)F)=C2)cc1,C63546966_decoy,CP3A4,Decoy,0,-9.96996,-9.69,-3.83,-9.56690680329825
CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Br)cc2)cc1,C45912811_decoy,CP3A4,Decoy,0,-10.8192,-9.58,-1.89,-8.771954086061326
O=C(C[C@@H]1CSc2ccccc2NC1=O)Nc1ccccc1,C00984119_decoy,CP3A4,Decoy,0,-7.70343,-8.22,-3.76,-6.802358260987492
Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(F)cc32)c(C)c1,C01320531_decoy,CP3A4,Decoy,0,-7.2676,-8.8,-1.33,-5.845896594346778
COc1ccc2cc(CNc3ccc(C)cc3)c(=O)[nH]c2c1,C00421140_decoy,CP3A4,Decoy,0,-7.3643,-7.99,-1.99,-6.003929711992077
Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1cccc2ccccc12,C07154641_decoy,CP3A4,Decoy,0,-8.84867,-9.24,-4.12,-7.439007318802458
O=C(NNC(=O)c1cc2c(s1)CCCC2)c1cccs1,C08514628_decoy,CP3A4,Decoy,0,-9.28013,-6.78,-4.42,-6.096616383631893
O=C1/C(=C\Nc2cccc(O)c2)SC(=S)N1C1CCCC1,C09422798_decoy,CP3A4,Decoy,0,-8.84911,-7.1,-1.84,-6.146015843002394
COc1ccc(NCc2cc3cccc(C)c3[nH]c2=O)cc1,C05589891_decoy,CP3A4,Decoy,0,-7.29743,-7.92,-1.67,-6.1322229881898815
O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccccc1,C14898303_decoy,CP3A4,Decoy,0,-7.99155,-9.76,-4.76,-7.612838927739379
CCOc1ccc([C@H]2NC(=S)NC3=C2C(=O)CCC3)cc1,C02601606_decoy,CP3A4,Decoy,0,-8.47169,-7.71,-0.88,-5.586969045342204
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCC(C)C)(C3)C2,C18117538_decoy,CP3A4,Decoy,0,-7.50842,-7.32,-2.54,-6.208511958934029
C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc([C@@H](C)O)cc2)C1,C35634033_decoy,CP3A4,Decoy,0,-7.97786,-8.1,-1.99,-6.5207077674409
O=S(=O)(NCC1(O)CCCC1)c1ccc(Cl)s1,C36110509_decoy,CP3A4,Decoy,0,-7.8878,-6.31,-2.39,-5.424058730674263
CS(=O)(=O)c1ccc(N[C@H]2CCc3c(O)cccc32)cc1,C36852027_decoy,CP3A4,Decoy,0,-8.10935,-7.4,-2.82,-6.875109389340556
C[C@@H](NC(=O)NC(=O)CCl)C12CC3CC(CC(C3)C1)C2,C36905767_decoy,CP3A4,Decoy,0,-8.05932,-8.19,-2.14,-7.287898701851168
CC(C)[C@H](Br)C(=O)Nc1ccc2c(c1)CCC(=O)N2,C37000760_decoy,CP3A4,Decoy,0,-7.82737,-7.66,-2.24,-6.496135963696194
CCN(C1CCCCC1)S(=O)(=O)c1ccc(N)cc1C,C37055767_decoy,CP3A4,Decoy,0,-7.79122,-6.5,-2.09,-6.477438757387391
Nc1cccnc1SCc1cc(Cl)c2c(c1)OCCO2,C37190426_decoy,CP3A4,Decoy,0,-8.32956,-8.26,-2.2,-5.57036212904075
Cc1cc(S(=O)(=O)NC2CCCC2)ccc1C#CCO,C37576984_decoy,CP3A4,Decoy,0,-8.22231,-7.02,-2.23,-5.809776203595189
Cc1nc(C)c([C@H](C)Nc2ccc(Br)cc2)c(=O)[nH]1,C37642678_decoy,CP3A4,Decoy,0,-7.16502,-7.53,-3.58,-5.736828980022497
NS(=O)(=O)c1ccc(Sc2ccc3c(c2)CCC3)nc1,C08429735_decoy,CP3A4,Decoy,0,-8.28618,-7.17,-2.08,-5.9207418755022365
C[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1cccc(Br)c1,C37983340_decoy,CP3A4,Decoy,0,-6.77903,-7.24,-2.3,-5.9341887008633
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c(N)c1,C40349053_decoy,CP3A4,Decoy,0,-6.72936,-7.66,-1.81,-5.526280531670605
Cc1ccc(N)cc1S(=O)(=O)N(C)[C@H]1CCCC[C@@H]1C,C42269791_decoy,CP3A4,Decoy,0,-7.16314,-7.11,-2.02,-5.813777453483402
O=C(NCc1ccco1)Nc1ccc(Br)cc1F,C43260432_decoy,CP3A4,Decoy,0,-7.25138,-6.42,-2.62,-5.143336943425026
C[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2c(N)cccc2F)C1,C45148091_decoy,CP3A4,Decoy,0,-6.60124,-7.16,-2.71,-5.207535111931186
O=C1NCCCC[C@@H]1NC(=O)C1(c2ccc(F)cc2)CCCC1,C47172957_decoy,CP3A4,Decoy,0,-7.88821,-9.13,-0.67,-6.50077765598008
Cc1cc(N)ccc1S(=O)(=O)N(C)CC1CCCCC1,C48466221_decoy,CP3A4,Decoy,0,-6.97891,-8.09,-2.31,-6.166627537529247
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)NC1CC1,C48494175_decoy,CP3A4,Decoy,0,-7.58016,-6.65,-2.27,-6.375515356745438
C[C@H]1[C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2F)CCC[C@@H]1C,C48685431_decoy,CP3A4,Decoy,0,-7.53721,-7.54,-1.31,-6.425044636580331
Cc1cc([C@H](C)NC(=O)NC[C@H]2CCCOC2)c(C)s1,C48858259_decoy,CP3A4,Decoy,0,-7.19827,-7.13,-1.88,-5.927347909598184
C[C@@H]1CCC[C@H](N(C)S(=O)(=O)c2ccc(F)cc2N)C1,C49009398_decoy,CP3A4,Decoy,0,-7.08002,-7.11,-1.16,-6.010953380265374
C[C@H]1CCC[C@@H](N(C)S(=O)(=O)c2c(F)cc(N)cc2F)C1,C49009664_decoy,CP3A4,Decoy,0,-7.26608,-7.88,-2.85,-5.956593481724753
C#CCNC(=O)Nc1c(C)cc(Br)cc1OC,C49204981_decoy,CP3A4,Decoy,0,-6.46775,-6.55,-2.4,-5.76762386028619
C[C@@H]1C[C@@H]1CNC(=O)c1[nH]nc(C2CC2)c1Br,C49219092_decoy,CP3A4,Decoy,0,-7.59844,-6.9,-5.21,-7.799506719423084
O=C(NC[C@@H]1CCOC1)c1ccc(Br)cc1O,C49450046_decoy,CP3A4,Decoy,0,-6.91059,-6.68,-1.77,-5.602001720510134
COc1ccc(Br)cc1Cn1nc(C)c(N)c1C,C49596207_decoy,CP3A4,Decoy,0,-7.03791,-6.54,-2.89,-7.318513380862741
Cc1ccc(O)c(C2=NO[C@](O)(C(F)(F)C(F)F)C2)c1,C13124879_decoy,CP3A4,Decoy,0,-6.42585,-8.15,-3.55,-5.501849634410572
CNc1ccccc1S(=O)(=O)Nc1ccc(F)cc1C,C50649162_decoy,CP3A4,Decoy,0,-7.00398,-7.88,-3.48,-6.0762120738963326
CNc1ccccc1C(=O)Nc1ccc(Br)cn1,C50745057_decoy,CP3A4,Decoy,0,-6.47647,-6.5,-2.28,-4.747237479473196
Nc1snnc1COc1ccc(Br)cc1F,C50832734_decoy,CP3A4,Decoy,0,-7.20043,-6.49,-2.43,-4.607949504592567
CO[C@H]1CCC[C@@H]1n1c(C(F)(F)F)nc2cc(N)ccc21,C52853404_decoy,CP3A4,Decoy,0,-5.93132,-6.76,-2.82,-5.055982149211184
Nc1ccc2c(c1)nc(C(F)(F)F)n2C[C@H]1CCCOC1,C52854487_decoy,CP3A4,Decoy,0,-6.43277,-6.88,-0.92,-5.381034535994093
O=C(NNC(=O)c1ccccc1Cl)c1ccc2c(c1)CCC2,C15032032_decoy,CP3A4,Decoy,0,-7.49801,-8.66,-1.68,-6.224632212940154
Cc1ccc(-c2csc(Cc3c(C)noc3C)n2)cc1N,C58014955_decoy,CP3A4,Decoy,0,-8.15181,-7.02,-2.09,-5.324936270918102
COc1ccccc1[C@H](O)c1cc(Cl)c2c(c1)CC(=O)N2,C58109358_decoy,CP3A4,Decoy,0,-7.49842,-7.99,-3.41,-5.958874591448511
C#Cc1cccc(NC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c1,C48570028_decoy,CP3A4,Decoy,0,-7.97863,-8.15,-1.51,-6.967493691374246
CN(Cc1cccc(Br)c1)c1ncnc(Cl)c1N,C62363174_decoy,CP3A4,Decoy,0,-7.01333,-7.31,-3.4,-5.174847525645994
C#CCN1C(=O)[C@@H](Cc2ccc(C)cc2)Oc2cc(N)ccc21,C62497604_decoy,CP3A4,Decoy,0,-7.57441,-8.68,-2.18,-6.998720294018577
CCC1(C)CCN(S(=O)(=O)c2cccc(N)c2C)CC1,C62952742_decoy,CP3A4,Decoy,0,-6.77153,-6.65,-1.95,-5.554890287211468
C[C@@H]1C[C@@H](CC(=O)N2CCC(C(N)=O)CC2)CC(C)(C)C1,C66268095_decoy,CP3A4,Decoy,0,-8.24288,-8.28,-2.77,-6.634164635885964
Cc1nn2c3cc(N4CC[NH2+]CC4)ccc3nc2c2ccccc12,C04703672_decoy,CP3A4,Decoy,0,-7.9609,-8.09,-2.93,-5.701847299606831
Cc1cc(C)c(O)c(C[NH+](C)CN2C(=O)c3ccccc3C2=O)c1,C01569517_decoy,CP3A4,Decoy,0,-6.5111,-8.32,-3.01,-5.962737170257375
CC1CCC2(CC1)NC(=O)N(C[NH+]1CCC[C@H]3CCCC[C@@H]31)C2=O,C07142886_decoy,CP3A4,Decoy,0,-8.27651,-9.25,-2.32,-6.461514748438528
CC(=O)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2c1cc(C2CCCC2)nn1C,C08635867_decoy,CP3A4,Decoy,0,-8.2695,-7.51,-3.43,-6.982867470123035
Cc1nnsc1C(=O)N[C@H]1CCC[NH+](C2CCCCCC2)C1,C11934698_decoy,CP3A4,Decoy,0,-8.70911,-8.33,-0.66,-7.260850139608222
Cc1cc(C(=O)N2CC[C@]3(CCC[NH+](CC(C)(C)C)C3)C2)c(=O)[nH]c1C,C12204160_decoy,CP3A4,Decoy,0,-7.92053,-7.92,-0.5,-6.729901502735752
O=C1C[NH+](Cc2c(-c3ccccc3)nc3sccn23)CCN1,C07285839_decoy,CP3A4,Decoy,0,-7.29204,-7.49,-2.09,-5.652849730018137
C[C@@H]1CCC[NH+]([C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)C1,C14186435_decoy,CP3A4,Decoy,0,-7.03048,-7.81,-2.51,-6.348437234740479
CC[C@]12C=CC[NH+]3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@H]32,C14829309_decoy,CP3A4,Decoy,0,-8.78546,-7.98,-3.14,-6.417474221643693
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)[NH+](Cc2ccccc2)C1,C15674075_decoy,CP3A4,Decoy,0,-7.57952,-8.91,-1.84,-7.003461917191317
Cc1ncc2c(c1-c1noc(C[C@@H]3CCc4ccccc43)n1)CC[NH2+]C2,C19145996_decoy,CP3A4,Decoy,0,-8.2679,-10.03,-3.49,-7.264259196174414
CCc1c(-c2nc(-c3c(C)ncc4c3CC[NH2+]C4)no2)csc1C,C20999518_decoy,CP3A4,Decoy,0,-8.6929,-7.12,-2.16,-6.364176060055841
CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(C)cc1C,C21868563_decoy,CP3A4,Decoy,0,-7.6135,-8.03,-3.26,-6.683028417662303
C[C@H]1CCCC[C@]12NC(=O)N(C[NH+](C1CCCC1)C1CC1)C2=O,C24656433_decoy,CP3A4,Decoy,0,-7.57599,-8.05,-1.54,-6.194660943626608
C[C@@H]1CCc2c(sc3nc(CN4CC[NH+](C)CC4)[nH]c(=O)c23)C1,C35744607_decoy,CP3A4,Decoy,0,-9.32813,-7.66,-1.47,-5.650544542284783
O=C(C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc2cc[nH]c2c1,C36092353_decoy,CP3A4,Decoy,0,-7.51106,-8.49,-1.89,-6.028083872605007
O=C1C=CC(Br)=C/C1=C\N/N=C1\C[C@@H](c2ccccc2)[NH+]=N1,C04754592_decoy,CP3A4,Decoy,0,-7.92043,-9.81,-1.87,-6.733417652528597
COc1ccc(Br)cc1S(=O)(=O)N1[C@H](C)C[C@@H]2C[NH2+]C[C@@H]21,C36266414_decoy,CP3A4,Decoy,0,-7.94982,-7.0,-1.92,-5.762824405666686
COc1ccc(Br)cc1S(=O)(=O)N1[C@@H](C)C[C@H]2C[NH2+]C[C@@H]21,C36266417_decoy,CP3A4,Decoy,0,-8.35925,-7.98,-1.86,-5.963582266169516
O=[N+]([O-])c1cc(C[NH2+]C2CCOCC2)ccc1Br,C37269479_decoy,CP3A4,Decoy,0,-6.48487,-7.24,-1.69,-5.345865219469263
CN(C)c1cc[nH+]cc1NC(=O)c1cc(Cl)nc(Cl)c1,C38103468_decoy,CP3A4,Decoy,0,-8.1007,-7.63,-3.39,-6.037842283964064
COc1ccc([C@H]2C[C@H](c3cccc(F)c3)N3NC=NC3=[NH+]2)cc1,C07736325_decoy,CP3A4,Decoy,0,-7.32997,-7.99,-3.57,-5.749827884295769
O=C1[NH+]=c2cc3c(cc2=C[C@@H]1CNc1ccc(F)cc1)OCCO3,C38789235_decoy,CP3A4,Decoy,0,-7.77694,-8.66,-4.29,-6.138481253619399
O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/C1=c2ccccc2=[NH+]C1,C39287410_decoy,CP3A4,Decoy,0,-6.75677,-8.73,-2.57,-5.8801314590505465
C[NH+]1CC[C@@]23C=C[C@H](O[C@@H]4CCCCO4)C[C@@H]2Oc2c(O)ccc(c23)C1,C39293833_decoy,CP3A4,Decoy,0,-8.68702,-9.32,-2.07,-6.52826856902981
O=C(CS[C@H]1NN=C2CCCCCN21)C1=c2ccccc2=[NH+]C1,C39947295_decoy,CP3A4,Decoy,0,-8.2454,-9.25,-3.45,-7.514914271685501
C[C@H]1S/C(=N\N=C\C2=c3ccccc3=[NH+][C@H]2c2ccccc2)NC1=O,C39843578_decoy,CP3A4,Decoy,0,-8.54812,-8.96,-2.56,-5.769923049599414
Cc1cccc2[nH+]c(CN3CCN(c4ccccc4O)CC3)cn12,C40539394_decoy,CP3A4,Decoy,0,-7.46542,-8.25,-3.38,-6.333615259425652
CO[C@@H]1C[NH2+][C@H](c2nc(-c3ccccc3Br)no2)C1,C43560589_decoy,CP3A4,Decoy,0,-7.40324,-6.87,-1.93,-5.421623306343767
Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC[C@@H](C)C3)C2=O)o1,C02439484_decoy,CP3A4,Decoy,0,-7.86797,-10.0,-1.89,-6.780384186459892
C[NH2+][C@H](c1cc2c(cc1Br)n(C)c(=O)n2C)[C@@H]1CCOC1,C51928681_decoy,CP3A4,Decoy,0,-6.9171,-6.41,-3.84,-5.53216527636301
O=S(=O)(NC1CCN(c2cccc[nH+]2)CC1)c1cccs1,C54371100_decoy,CP3A4,Decoy,0,-8.02861,-6.97,-2.25,-7.175077797868245
Cc1cc(-n2nnnc2C[NH2+]C(C)C)ccc1Br,C54744321_decoy,CP3A4,Decoy,0,-7.66643,-7.03,-4.82,-7.501805226397136
C[NH2+]Cc1nnnn1-c1cc(Br)ccc1Br,C54762340_decoy,CP3A4,Decoy,0,-7.18625,-6.69,-2.08,-5.772095590022176
Cc1cccn2cc(CN3CCN(c4ccc(O)cc4)CC3)[nH+]c12,C48614225_decoy,CP3A4,Decoy,0,-8.33091,-7.96,-4.42,-5.6617572955518485
C[NH+]1CCC[C@@H](CNc2ccc([N+](=O)[O-])cc2Br)C1,C44537855_decoy,CP3A4,Decoy,0,-6.36522,-6.1,-3.32,-4.980647896207042
CC1CCC([NH+]2CCC(N(C)C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)CC1,C61290676_decoy,CP3A4,Decoy,0,-8.2294,-8.58,-3.35,-6.999500759856587
C[NH2+][C@@H](c1cscn1)c1cc2c(cc1Br)n(C)c(=O)n2C,C62357119_decoy,CP3A4,Decoy,0,-7.14505,-5.8,-4.69,-4.936416577212576
C[NH2+]C[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1Br,C63169426_decoy,CP3A4,Decoy,0,-6.40471,-5.95,-2.04,-5.094092720062791
O=C(NCCC1=c2ccccc2=[NH+]C1)C(=O)N1CCc2ccccc21,C63271865_decoy,CP3A4,Decoy,0,-6.89399,-9.37,-2.43,-6.924255866283272
O=C(N/N=C/c1ccco1)[C@@H]1C=c2cc(Br)ccc2=[NH+]1,C63637416_decoy,CP3A4,Decoy,0,-7.89459,-7.56,-3.54,-6.760690976738511
CC(=O)c1c(C)[nH]c(C(=O)N2CCC[NH+](C(C)(C)C)CC2)c1C,C63725758_decoy,CP3A4,Decoy,0,-7.35116,-6.76,-3.27,-5.52338518623708
Cc1ccc2c(c1)=C(CC(=O)N[C@H](C)c1cnn(C)c1C)[C@H](C)[NH+]=2,C63913513_decoy,CP3A4,Decoy,0,-7.04392,-8.18,-2.07,-6.9556574873758485
O=C(C[C@H]1C=c2ccccc2=[NH+]C1=O)Nc1cccc2ncccc12,C63944030_decoy,CP3A4,Decoy,0,-7.30437,-9.13,-2.79,-6.399827144762996
O=C(NCc1ccc(N2CCCC2)[nH+]c1)C1=Cc2ccccc2OC1,C30297574_decoy,CP3A4,Decoy,0,-8.19715,-9.26,-4.03,-6.964203751955442
COc1c(F)cc([C@@H]2CC(=O)NCc3[nH+]c4cc(C)ccn4c32)cc1F,C65489673_decoy,CP3A4,Decoy,0,-7.53648,-8.45,-3.96,-6.185973371915108
Cc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2c(C)nn(C)c2C)cc1,C65591908_decoy,CP3A4,Decoy,0,-7.46953,-7.95,-2.55,-6.643255002177284
O=C(Nc1nc(C[NH+]2CCCCCC2)cs1)[C@H]1CCOC1,C66898934_decoy,CP3A4,Decoy,0,-8.52482,-8.83,-3.07,-5.870959936278799
CC(=O)Nc1cc(C(=O)N2C[C@H]([NH+](C)C)Cc3ccccc32)ccc1C,C67209076_decoy,CP3A4,Decoy,0,-7.55123,-8.86,-1.97,-8.056494367160475
C[NH+](C)[C@@H]1Cc2ccccc2N(C(=O)c2cc3ccccc3[nH]c2=O)C1,C67340660_decoy,CP3A4,Decoy,0,-7.31709,-10.18,-1.25,-6.454586512599804
[O-][n+]1ccccc1Sc1nnc(Cc2ccccc2)c2ccccc12,C00003374_decoy,CP3A4,Decoy,0,-8.25267,-9.85,-1.89,-7.736185087202768
O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1,C00383176_decoy,CP3A4,Decoy,0,-6.44782,-8.92,-4.34,-6.061082142194452
Cc1ccc2c(COC(=O)c3cc4c(s3)CCC4)cc(=O)oc2c1,C04581442_decoy,CP3A4,Decoy,0,-8.77905,-7.88,-1.69,-6.8503757035627535
COc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c(OC)c1,C00432590_decoy,CP3A4,Decoy,0,-6.48649,-8.52,-1.9,-7.162154524510021
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1,C05128188_decoy,CP3A4,Decoy,0,-6.26882,-8.85,-4.5,-5.958940948320961
CC[C@H](C)c1ccccc1OCc1cc(=O)n2cc(C)ccc2n1,C02653635_decoy,CP3A4,Decoy,0,-7.23806,-8.21,-2.9,-6.685059756421043
O=C(CCl)n1ccc(/C=C/c2ncc(C(F)(F)F)cc2Cl)n1,C06244368_decoy,CP3A4,Decoy,0,-6.24509,-7.78,-4.35,-5.186602209845725
COC(=O)/C=C/c1cccn1C(=O)c1c(Cl)cccc1Cl,C01610229_decoy,CP3A4,Decoy,0,-7.18761,-6.58,-2.17,-5.516155813578782
CCC(=O)c1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1,C03285536_decoy,CP3A4,Decoy,0,-7.98992,-7.97,-3.68,-6.166299554671909
Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)c(C)c1C,C06637720_decoy,CP3A4,Decoy,0,-7.91772,-9.55,-3.59,-7.737822416977448
CCOC(=O)/C(C#N)=C/c1ccc2c(c1)Sc1ccccc1N2C,C03216640_decoy,CP3A4,Decoy,0,-8.80748,-8.27,-2.56,-7.027314237757769
CCCCCN1C(=O)C2(OCCO2)c2ccc(Cl)c(Cl)c21,C08047285_decoy,CP3A4,Decoy,0,-7.24009,-7.58,-2.49,-5.818602346645516
O=C(Cc1coc2ccc3ccccc3c12)Oc1cccc2cccnc12,C08520476_decoy,CP3A4,Decoy,0,-7.83739,-9.57,-2.38,-8.147163196249034
O=C(c1cccs1)N(Cc1ccco1)c1nc2c(F)cccc2s1,C10527687_decoy,CP3A4,Decoy,0,-7.08802,-7.54,-4.48,-6.533858847189968
O=Cc1cc(Br)ccc1Oc1cc(-c2ccccc2)ncn1,C11849458_decoy,CP3A4,Decoy,0,-7.17663,-8.17,-3.32,-6.2634063365998704
Cc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)o1,C12923174_decoy,CP3A4,Decoy,0,-6.84476,-10.22,-2.24,-6.228784513995305
Cn1cccc1/C(C#N)=C/c1ccc(-n2cc(C=O)c3ccccc32)cc1,C04053182_decoy,CP3A4,Decoy,0,-7.93437,-9.16,-3.38,-6.62053465877995
c1csc(-c2nnc(SCc3nc4ccccc4s3)o2)c1,C16633946_decoy,CP3A4,Decoy,0,-7.8951,-7.17,-1.53,-5.739330134617194
COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)c(OC)c1,C17242851_decoy,CP3A4,Decoy,0,-6.78125,-8.62,-1.78,-6.326899107024635
CCOc1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)cc1C,C19943027_decoy,CP3A4,Decoy,0,-7.58154,-6.88,-2.76,-5.996505105391815
Cc1ccc(-n2nnnc2S[C@H](C)c2ccc(F)cc2)c(C)c1,C23524145_decoy,CP3A4,Decoy,0,-6.18153,-8.92,-4.14,-6.149404953339807
N#Cc1cccc(CN(c2ccccc2)c2nc3cccnc3s2)c1,C24914955_decoy,CP3A4,Decoy,0,-9.04221,-8.37,-1.52,-6.721792998871197
CCOc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C)c1,C28580332_decoy,CP3A4,Decoy,0,-7.36463,-7.19,-4.03,-6.491312482238931
Cc1ccccc1-c1nnc(CSc2nc3ccccc3s2)o1,C30824451_decoy,CP3A4,Decoy,0,-8.57138,-8.17,-1.86,-6.806634785836602
CCN(C(=O)Cn1c(=O)cc(C)c2cc(C)cc(C)c21)c1ccccc1,C32530673_decoy,CP3A4,Decoy,0,-7.30376,-8.43,-3.64,-6.487398462739642
COC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)C1CCCCC1,C35123711_decoy,CP3A4,Decoy,0,-8.58481,-7.76,-0.69,-6.688828077024544
Cc1cc(F)ccc1OCc1noc(-c2c(F)cccc2F)n1,C35957576_decoy,CP3A4,Decoy,0,-7.25308,-7.61,-2.17,-5.699376264341364
O=[N+]([O-])c1ccc(COc2ccccc2CBr)cc1,C37311733_decoy,CP3A4,Decoy,0,-6.41964,-7.04,-3.07,-5.3303036587391
CCCCn1c(=O)n(C2CCCC2)c(=O)c2c3c(sc21)CCC3,C37640018_decoy,CP3A4,Decoy,0,-7.53223,-7.1,-2.26,-6.330920265911826
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,C00156678_decoy,CP3A4,Decoy,0,-7.82897,-5.54,-3.23,-5.66306956431444
CCC(=O)O[C@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21,C00267985_decoy,CP3A4,Decoy,0,-7.63241,-8.63,-1.58,-6.778868806999865
O=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1F,C38125884_decoy,CP3A4,Decoy,0,-5.97952,-7.13,-2.26,-5.740175213314812
Cc1ccc(C(=O)CSc2ccc(-c3ccco3)nn2)c(C)c1,C38719069_decoy,CP3A4,Decoy,0,-7.30634,-7.64,-4.33,-5.624754743853166
C[C@@H]1C(C(=O)O[C@H]2CCC[C@@H]2C)=NC2=C1C(=O)C[C@H](c1ccccc1)C2,C39312581_decoy,CP3A4,Decoy,0,-8.63963,-8.96,-1.16,-6.521473752845009
CSN1CCC(CN2C(=O)N(F)CC2(C)C)(C2CCCCC2)CC1,C39486942_decoy,CP3A4,Decoy,0,-8.61582,-8.48,-2.64,-7.04426551597432
COC(=O)C1=C2C(=C[C@@]3(C)CC(C)(C)C[C@]2(C(=O)OC)C3)CC1(C)C,C05302939_decoy,CP3A4,Decoy,0,-7.50969,-7.61,-1.12,-6.713116919564877
Clc1ccc(-c2nc(CSc3nncc4ccccc34)co2)cc1,C40057609_decoy,CP3A4,Decoy,0,-8.87985,-8.27,-3.83,-5.848767866921697
CCOc1ccccc1-c1cn2nc(C3CCCCC3)sc2n1,C40963797_decoy,CP3A4,Decoy,0,-7.21808,-8.19,-2.99,-6.122824343047955
[N-]=[N+]=NCCOc1c(Br)cccc1Br,C42416180_decoy,CP3A4,Decoy,0,-6.49972,-5.14,-1.82,-4.572839879940945
Fc1ccc(-c2cnc(SCc3nnsc3Cl)o2)cc1,C45765405_decoy,CP3A4,Decoy,0,-7.98943,-6.74,-5.13,-5.980608833023737
c1ccc2oc(CCCSc3ncnc4ccccc34)nc2c1,C48374608_decoy,CP3A4,Decoy,0,-7.12655,-7.78,-1.62,-6.54303810757842
CCCn1c(=O)oc2cc([C@@H](Br)c3occc3C)ccc21,C51392206_decoy,CP3A4,Decoy,0,-7.53094,-6.29,-2.61,-6.162313131034289
Cc1ncsc1C(=O)Oc1ccc(C(=O)c2ccccc2)cc1,C54857164_decoy,CP3A4,Decoy,0,-8.17506,-7.76,-3.89,-5.937919792330532
CC(=O)c1ccc(C)cc1OS(=O)(=O)c1cccc(Cl)c1C,C32410145_decoy,CP3A4,Decoy,0,-7.2756,-8.11,-3.19,-6.072414604878403
O=C1/C(=C/c2ccccc2)N=C(/C=C/c2ccccc2)N1c1nccs1,C59231815_decoy,CP3A4,Decoy,0,-8.1233,-9.2,-2.53,-7.177685277131359
N#Cc1ccc(/C=N/c2ccccc2/N=C/c2ccc(C#N)cc2)cc1,C59518305_decoy,CP3A4,Decoy,0,-8.13974,-8.39,-4.45,-7.026453248902067
Cn1/c(=N/C(=O)CCC(=O)c2cccs2)sc2ccccc21,C16005018_decoy,CP3A4,Decoy,0,-9.21933,-8.96,-2.42,-7.175841429639906
C=CCN(C(=O)c1ccc(Cl)o1)c1nc2c(s1)CCCC2,C60581029_decoy,CP3A4,Decoy,0,-7.8717,-7.52,-3.87,-6.046272833345251
CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1,C61570426_decoy,CP3A4,Decoy,0,-7.63502,-5.96,-4.45,-5.513871710614953
Cc1ccccc1-c1nc(C(=O)N(C)[C@H](C)c2ccco2)cs1,C66289372_decoy,CP3A4,Decoy,0,-6.70564,-7.66,-2.72,-5.960055917515007
Cc1c(/C=N/NC(=O)c2ccncc2)c(Cl)nn1-c1ccccc1,C00510298_decoy,CP3A4,Decoy,0,-6.2584,-8.89,-4.08,-6.093966356897451
Cc1cc(C)n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nnc2n1,C05213441_decoy,CP3A4,Decoy,0,-8.90819,-7.76,-1.98,-6.919907972753463
O=C(COc1ccccc1Cl)NN=c1c(=O)c2ccccc2c1=O,C02582108_decoy,CP3A4,Decoy,0,-7.19846,-8.26,-2.02,-6.797283188727644
Cc1ccc(S(=O)(=O)NC(=O)Oc2cccc3cccnc23)cc1,C00114783_decoy,CP3A4,Decoy,0,-8.30068,-9.15,-1.69,-6.1503645634055
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@@H]1CCCO1,C03446945_decoy,CP3A4,Decoy,0,-6.87344,-8.32,-2.44,-6.6878996429016
CCN(C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)C1=CCCCC1,C06602709_decoy,CP3A4,Decoy,0,-8.56775,-7.63,-1.95,-6.963301710673991
CCN(CC)C(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(C)cc1,C09238792_decoy,CP3A4,Decoy,0,-7.31528,-8.39,-3.42,-6.503384503907399
Cc1ccc2c(C)c(CCC(=O)Nc3nnc(C)s3)c(=O)oc2c1,C14201832_decoy,CP3A4,Decoy,0,-8.17135,-8.62,-4.02,-7.468540943268605
Cc1c([C@H](C)NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cnn1C,C24999880_decoy,CP3A4,Decoy,0,-8.78695,-8.49,-3.71,-6.050910227849091
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccn2)o1,C27653013_decoy,CP3A4,Decoy,0,-7.20576,-8.02,-2.73,-6.296193732273979
C[C@@H]1C[C@H](C)CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)C1,C28199642_decoy,CP3A4,Decoy,0,-8.3345,-8.87,-1.74,-7.4158625976507775
Cc1cc(NC(=O)Cn2nc(C)c(Cl)c2C)n(C2CCCC2)n1,C28243649_decoy,CP3A4,Decoy,0,-7.43662,-9.08,-3.16,-6.820405441304915
Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(C)C,C32655899_decoy,CP3A4,Decoy,0,-7.28138,-7.36,-2.27,-6.026069699849402
Cc1ccc([C@@H](C)NC(=O)Cn2ccc3c(C)nn(C)c3c2=O)cc1,C33171679_decoy,CP3A4,Decoy,0,-7.25757,-8.74,-2.53,-6.771757441025154
Cc1nn(C)c(C)c1NCc1ccc(Br)c([N+](=O)[O-])c1,C37230932_decoy,CP3A4,Decoy,0,-7.56503,-7.26,-2.4,-5.909301098559083
CN(C)c1c(Cl)cccc1NS(=O)(=O)c1ncn(C)c1Cl,C38106542_decoy,CP3A4,Decoy,0,-7.49067,-7.55,-0.99,-5.926815504062297
CCCN1C(=O)C(C(=O)Nc2nc(C)cs2)=C([O-])[C@@H]2CCCC[C@@H]21,C38890415_decoy,CP3A4,Decoy,0,-8.4483,-8.02,-3.08,-8.450574259600652
O=C(CSc1nnc2ccccn12)Nc1cccc2cccnc12,C39262120_decoy,CP3A4,Decoy,0,-6.51258,-8.08,-1.18,-6.177060758209119
CCOC1=C[C@H]2C[C@@H]3CO[P@](=O)(OCC)NN3C[C@@H]2C=C1Cl,C39469536_decoy,CP3A4,Decoy,0,-7.54172,-7.43,-2.1,-5.906781608712027
C1=NN(Cc2cccs2)[C@@H]2N[C@H](c3cccc(-n4cccn4)c3)N=C12,C39485345_decoy,CP3A4,Decoy,0,-9.25274,-9.08,-3.73,-5.778712945849304
COc1ccc(Br)cc1/C=N/NC(=O)[C@H]1C=C(C)N=N1,C39584190_decoy,CP3A4,Decoy,0,-7.3676,-6.86,-4.02,-5.108974540324787
O=C(Nc1nc(-c2ccco2)cs1)[C@H]1CC(=O)N(C2CCCC2)C1,C40111451_decoy,CP3A4,Decoy,0,-8.75246,-7.66,-1.14,-5.954047788102784
O=C(Cc1cn2ccccc2n1)Nc1nnc(C2CCCCC2)s1,C41304227_decoy,CP3A4,Decoy,0,-8.47774,-9.96,-2.54,-6.9897797109888815
O=C(NCCC1=CCCCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1,C42837658_decoy,CP3A4,Decoy,0,-8.37075,-7.49,-2.25,-7.540520548176599
CC1=C2C(=O)N=C([C@H](C)OC(=O)c3ccc(O)cc3)N=C2S[C@@H]1C,C44662426_decoy,CP3A4,Decoy,0,-9.01584,-8.5,-1.28,-7.36774107890505
Cn1cc(CC(=O)Nc2nnc(-c3ccsc3)o2)c2ccccc21,C49448732_decoy,CP3A4,Decoy,0,-9.71198,-8.5,-1.58,-6.995704651027964
COc1ccc2[nH]/c(=N\C(=O)CSc3cccc[n+]3[O-])sc2c1,C07507508_decoy,CP3A4,Decoy,0,-7.97719,-8.36,-1.71,-6.103665445629932
COc1cccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)c1OC,C57390749_decoy,CP3A4,Decoy,0,-7.15213,-9.15,-2.38,-7.11625003506098
Cc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)cc1,C58201810_decoy,CP3A4,Decoy,0,-8.09508,-9.46,-2.62,-9.056563235124424
O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,C18052206_decoy,CP3A4,Decoy,0,-6.80381,-9.03,-3.22,-6.849888294568676
Cc1ccc(F)c(S(=O)(=O)NC2(c3noc(C)n3)CCCC2)c1,C56054858_decoy,CP3A4,Decoy,0,-6.95501,-9.36,-2.75,-6.606384919969128
O=C1COc2ccc(C(=O)CSc3ncc4ccccn34)cc2N1,C26407272_decoy,CP3A4,Decoy,0,-8.51731,-9.25,-2.07,-7.323981703611812
CC(C)Oc1ccccc1[C@@H]1CC(O)=Nc2c1ncn2-c1cccnc1,C40266167_decoy,CP3A4,Decoy,0,-8.63366,-9.97,-1.94,-8.042220514975176
COc1cc([C@@H]2SCC(=O)N[C@@H]3N=NC(C)=C23)ccc1OC(C)C,C63818295_decoy,CP3A4,Decoy,0,-6.91864,-7.03,-1.53,-5.798619901029047
CN(C)c1ncccc1NC(=O)c1cnn(-c2ccccc2Cl)c1,C64389808_decoy,CP3A4,Decoy,0,-7.67901,-7.82,-3.15,-7.4476830459804
COc1ccc(Br)cc1CNc1cc(C)nc2ncnn12,C64550496_decoy,CP3A4,Decoy,0,-6.85692,-6.46,-1.76,-5.253971002007612
CN(C(=O)C(=O)NC[C@H]1COc2ccccc2C1)c1cccc(C#N)c1,C64576983_decoy,CP3A4,Decoy,0,-7.60677,-8.91,-2.93,-9.296158362206407
Cc1nc(-c2cc(S(=O)(=O)NC3CCCCC3)c(C)s2)no1,C35539055_decoy,CP3A4,Decoy,0,-8.12232,-8.31,-1.18,-6.05476137494501
CCn1c(C(=O)NCc2ccco2)cc2c(=O)oc3ccccc3c21,C64839050_decoy,CP3A4,Decoy,0,-7.83625,-7.85,-2.54,-6.6271485599815
C[C@H](NC(=O)[C@H]1CCc2nc(N3CCCC3)ncc2C1)c1ccccn1,C65289436_decoy,CP3A4,Decoy,0,-7.82345,-8.0,-1.03,-6.826230375639827
COc1cccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)c1OC,C65331105_decoy,CP3A4,Decoy,0,-8.12291,-7.59,-3.25,-6.622400842594344
Cc1noc(CNC(=O)N(C)Cc2ccc(Br)s2)n1,C66205640_decoy,CP3A4,Decoy,0,-6.38476,-6.23,-2.22,-4.930875514479514
Cc1ccccc1[C@H](C#N)NC(=O)c1ccc(N2CCOC2=O)cc1,C66402878_decoy,CP3A4,Decoy,0,-7.96782,-8.12,-1.65,-6.71047766197136
Cc1ccccc1[C@@H](C#N)NC(=O)c1cc2cnn(C(C)C)c2nc1C,C66406212_decoy,CP3A4,Decoy,0,-8.53382,-7.74,-3.97,-6.968487762550519
Cc1ccc(-c2nsc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)n2)s1,C66412702_decoy,CP3A4,Decoy,0,-10.2827,-8.31,-2.72,-7.011971095925077
CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(C)s2)ns1,C66413245_decoy,CP3A4,Decoy,0,-8.73133,-6.86,-1.52,-6.471341813677082
CCN(C(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCCC[C@@H]1C,C66414616_decoy,CP3A4,Decoy,0,-8.135,-8.97,-4.08,-8.79306345625478
CCN(C(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O)[C@H]1CCCC[C@H]1C,C66414619_decoy,CP3A4,Decoy,0,-7.28688,-8.08,-2.23,-6.992306876649106
C[C@@H]1CO[C@H](c2ccccc2)CN1Cc1c([O-])[nH+]nn1-c1ccccc1,C66794907_decoy,CP3A4,Decoy,0,-8.08954,-8.98,-1.62,-7.371395497361372
Cc1ccccc1-n1ncc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c1C,C67304107_decoy,CP3A4,Decoy,0,-7.29479,-8.42,-3.34,-6.685433159735156
CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1,C09884873_decoy,CP3A4,Decoy,0,-10.7779,-9.51,-2.33,-8.403116848584698
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S,C10232907_decoy,CP3A4,Decoy,0,-9.486,-7.85,-4.64,-8.395417549922495
COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3cc(C(=O)[O-])ccc3c(=O)n2CC(C)C)c1C,C13048986_decoy,CP3A4,Decoy,0,-9.62498,-9.13,-1.01,-9.229250942526232
CCc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(=O)[O-])cc1,C13055727_decoy,CP3A4,Decoy,0,-8.58218,-9.75,-2.7,-8.832417217707937
Cc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2)cc(C)c1OC(F)F,C13060103_decoy,CP3A4,Decoy,0,-8.4396,-9.8,-3.1,-10.76084908055229
CCn1c(SCC(=O)N(CC2=CCSC2)c2ccccc2)nc2cc(C(=O)[O-])ccc2c1=O,C13202652_decoy,CP3A4,Decoy,0,-10.6483,-9.77,-1.54,-9.347369835173522
CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(=O)[O-],C13204379_decoy,CP3A4,Decoy,0,-8.52115,-10.17,-2.57,-8.181414776672682
Cc1nc2nc(S[C@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)nn2c(C)c1CCC(=O)[O-],C13210460_decoy,CP3A4,Decoy,0,-8.73198,-9.03,-2.13,-8.909654767538667
Cc1nc2nc(S[C@@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)nn2c(C)c1CCC(=O)[O-],C13210461_decoy,CP3A4,Decoy,0,-9.46775,-8.44,-3.56,-8.74280768583154
CCc1c(C)sc2nc(SCc3nc4cc(C(=O)[O-])ccc4n3CC)n(CCOC)c(=O)c12,C13218903_decoy,CP3A4,Decoy,0,-9.85655,-9.25,-3.65,-8.014141720323115
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnc(-c2cccs2)n1CCC(=O)[O-],C13219311_decoy,CP3A4,Decoy,0,-9.43749,-8.32,-2.78,-7.953392809759538
Cc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)n2CCC(=O)[O-])c1,C13219801_decoy,CP3A4,Decoy,0,-9.63882,-8.55,-3.99,-9.03522287825312
COc1ccccc1N(CC(F)(F)F)C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)[O-],C13271034_decoy,CP3A4,Decoy,0,-8.1735,-9.19,-4.32,-8.073431713581963
COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2[C@@H](C(=O)[O-])C(C)C)c1C,C13271625_decoy,CP3A4,Decoy,0,-9.60185,-8.14,-2.47,-9.016987378314749
Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OS(=O)(=O)c3ccc(CC(=O)[O-])s3)cc2)c1,C13315534_decoy,CP3A4,Decoy,0,-9.12252,-10.1,-4.48,-8.450757141117574
COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCOc1ccccc1Cl,C13343765_decoy,CP3A4,Decoy,0,-10.2264,-7.59,-1.96,-7.785335002578375
CCOC(=O)c1ccc(S(=O)(=O)Oc2c(Br)cc(/C=C/C(=O)[O-])cc2OC)cc1,C13463051_decoy,CP3A4,Decoy,0,-9.85161,-8.15,-3.27,-9.37128652833936
COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccc(OC)c2OC)nc1C,C09184886_decoy,CP3A4,Decoy,0,-9.26501,-8.67,-2.23,-8.088709479397064
CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(CC)CC)cc2)c(Br)c1,C28237529_decoy,CP3A4,Decoy,0,-9.63266,-8.19,-5.03,-9.14318409334954
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(C)s2)cc1OCC,C33497920_decoy,CP3A4,Decoy,0,-8.4864,-8.21,-4.25,-9.067528419412168
C=CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CCOC)cc1OCC,C33522863_decoy,CP3A4,Decoy,0,-8.80796,-8.75,-4.69,-9.058723245185323
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC,C33529049_decoy,CP3A4,Decoy,0,-9.4407,-8.59,-2.8,-9.206623493927063
CCCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCCOC)cc1OC,C33761953_decoy,CP3A4,Decoy,0,-9.64369,-9.52,-4.55,-9.254134027358326
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC,C35269562_decoy,CP3A4,Decoy,0,-9.8667,-8.84,-2.85,-7.65137927777151
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2Cc2ccco2)cc1OC,C35295673_decoy,CP3A4,Decoy,0,-9.52995,-9.44,-4.98,-9.10567519860458
CCCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2c2nccs2)cc1OCC,C35420867_decoy,CP3A4,Decoy,0,-9.75504,-9.18,-3.36,-8.471066748458659
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2Cc2ccco2)cc1OC,C05918812_decoy,CP3A4,Decoy,0,-9.91976,-9.86,-4.05,-9.020894533079622
C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3sc(C)nc3C)[C@H]2c2cccs2)nc1C,C35565869_decoy,CP3A4,Decoy,0,-9.77708,-7.82,-2.89,-7.68591412910504
C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3sc(C)nc3C)[C@@H]2/C=C/c2ccccc2)nc1C,C35565882_decoy,CP3A4,Decoy,0,-11.4095,-9.53,-4.23,-10.045027349813797
CCN(CC)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1,C35566102_decoy,CP3A4,Decoy,0,-10.5713,-9.34,-4.55,-9.94326383775526
CCCCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2C[C@H]2CCCO2)cc1OCC,C35568488_decoy,CP3A4,Decoy,0,-10.1896,-8.83,-4.33,-9.160808369642169
CCCn1c([O-])c(C(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(C)c(C#N)c1=O,C38616566_decoy,CP3A4,Decoy,0,-9.12055,-9.67,-2.14,-7.714161646784341
Cc1c(C(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c([O-])n(CC(C)C)c(=O)c1C#N,C38617589_decoy,CP3A4,Decoy,0,-10.6186,-9.96,-2.35,-8.597161234945908
CCN(CC)c1ccc(C2=C(S(=O)(=O)c3ccccc3)C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)o1,C39126829_decoy,CP3A4,Decoy,0,-9.29041,-9.11,-3.97,-8.678808401357685
CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2c2nc(C)cs2)cc1OC,C39848674_decoy,CP3A4,Decoy,0,-10.6606,-9.14,-4.32,-8.88591258204934
CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(C#N)/C([O-])=N/c2nnc(C)s2)cc1,C39997833_decoy,CP3A4,Decoy,0,-13.3346,-8.95,-3.48,-11.730695541881332
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(SCC)s2)cc1,C39999432_decoy,CP3A4,Decoy,0,-10.4119,-8.48,-4.74,-9.674640271181213
CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(=O)OC)cc2)s1,C39999441_decoy,CP3A4,Decoy,0,-11.4772,-7.56,-4.25,-8.639914852524988
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(SCC)s2)cc1OC,C39999470_decoy,CP3A4,Decoy,0,-10.6406,-8.46,-5.22,-9.6042382750757
CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(OCC(C)C)c(OC)c2)s1,C39999570_decoy,CP3A4,Decoy,0,-9.75735,-8.87,-3.83,-10.38397788065685
O=C(C1=C([O-])C(=O)N(c2nnc(SC/C=C/c3ccccc3)s2)[C@H]1c1cccnc1)c1ccco1,C40000557_decoy,CP3A4,Decoy,0,-10.0779,1.44,-3.17,-3.0332930221192025
C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C([O-])C(=O)N2Cc2ccco2)cc1,C40003988_decoy,CP3A4,Decoy,0,-9.11761,-10.38,-3.5,-9.588033809184976
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1,C40085870_decoy,CP3A4,Decoy,0,-9.83028,-8.5,-4.04,-8.839993602702195
CCOc1cc(/C=C/C([O-])=N/S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc(Cl)c1OC,C40129928_decoy,CP3A4,Decoy,0,-9.69665,-9.78,-2.58,-11.149282223987004
CCCCn1c([O-])c(C(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O,C40522335_decoy,CP3A4,Decoy,0,-11.7422,-9.27,-3.66,-10.567088807838935
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S,C40567375_decoy,CP3A4,Decoy,0,-9.511,-8.31,-3.51,-7.388560512776915
COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)cc1,C40567570_decoy,CP3A4,Decoy,0,-9.81682,-7.93,-2.48,-7.93760917658223
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)c1,C62602575_decoy,CP3A4,Decoy,0,-9.38327,-9.23,-4.44,-8.330473443063692
CCOC(=O)C1=C(C)[C@@H](C(=O)C2=C([O-])C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)C(C)=N1,C08837537_decoy,CP3A4,Decoy,0,-10.8824,-9.66,-2.04,-12.1861435647693
C=CCc1ccc(OCCn2cc(/C=C3/C(=O)N=C([O-])N(Cc4ccco4)C3=O)c3ccccc32)c(OC)c1,C17194913_decoy,CP3A4,Decoy,0,-10.6971,-9.71,-3.32,-9.868996814880951
Cc1c(Nc2ncnc3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C,C00955765_decoy,CP3A4,Decoy,0,-8.26965,-8.17,-2.27,-6.543412732763679
O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1I,C00668192_decoy,CP3A4,Decoy,0,-7.8346,-7.76,-2.12,-5.902266734092715
CCCCn1c(=C2C(=O)NN=C2C)s/c(=C2\Sc3ccccc3N2C)c1=O,C05003044_decoy,CP3A4,Decoy,0,-8.87148,-8.31,-4.64,-7.27406568203939
Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc4ccc(C)cc4s3)n2)cc1,C05396650_decoy,CP3A4,Decoy,0,-8.79815,-10.58,-3.44,-9.113422186735198
Cc1cc(C)c(NC(=O)[C@@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1,C05607102_decoy,CP3A4,Decoy,0,-9.31662,-10.02,-2.19,-9.384775519440144
CC(C)(C)C1=CC(C)(n2[nH]c(=O)n(-c3ccccc3)c2=O)C=C(C(C)(C)C)C1=O,C01652616_decoy,CP3A4,Decoy,0,-8.18575,-10.55,-1.26,-8.839561898328506
COc1cccc2sc(Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc12,C04137636_decoy,CP3A4,Decoy,0,-9.69663,-7.91,-2.21,-6.972091148563922
O=c1cc2nc(-c3ccco3)nc(SCc3cccc(Br)c3)n2[nH]1,C06915841_decoy,CP3A4,Decoy,0,-10.1113,-9.77,-2.89,-9.13421436617726
Cc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1,C06968973_decoy,CP3A4,Decoy,0,-9.17597,-10.24,-4.63,-8.957340339311942
O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(-c2ccccc2Br)o1,C07779192_decoy,CP3A4,Decoy,0,-8.9548,-9.06,-1.65,-6.968462661889758
CC(=O)Nc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N3C[C@H]1CC=C[C@H]21,C08456400_decoy,CP3A4,Decoy,0,-8.93311,-11.21,-2.8,-8.151349532019609
N#Cc1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1,C08748465_decoy,CP3A4,Decoy,0,-6.51977,-10.42,-4.67,-6.997967760053904
N#CC1(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)CCCC1,C04246606_decoy,CP3A4,Decoy,0,-9.35409,-11.36,-3.64,-8.615591823822264
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2,C09134506_decoy,CP3A4,Decoy,0,-8.43292,-9.83,-2.4,-7.554842890286376
C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)c1nc2ccccc2c(=O)[nH]1,C09810743_decoy,CP3A4,Decoy,0,-8.22292,-9.21,-1.16,-6.712977208748814
Cc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2c(C)c(O)ccc12,C05619207_decoy,CP3A4,Decoy,0,-9.32713,24.1,-1.77,5.188492006435992
Cc1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1[N+](=O)[O-],C06755383_decoy,CP3A4,Decoy,0,-6.98992,-9.32,-2.14,-6.624936997469823
CC(C)=C[C@H]1[C@H](C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1(C)C,C14198744_decoy,CP3A4,Decoy,0,-8.41904,-9.92,-3.43,-7.579278852582201
O=C1C[C@@H](/C=C/c2ccccc2)Cc2c1cnc1nc(N3CCCCC3)[nH]c(=O)c21,C19973978_decoy,CP3A4,Decoy,0,-8.93292,-8.5,-1.51,-6.476438396018963
Cc1nc(Nc2nc(C)c3ccccc3n2)nc2c1C(=O)C[C@H](c1cccs1)C2,C20634908_decoy,CP3A4,Decoy,0,-9.79475,-9.42,-2.7,-7.306228984023068
C/C(=N\NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(Cl)c(Cl)c1Cl,C20835688_decoy,CP3A4,Decoy,0,-9.22938,-10.94,-1.91,-7.431669767967506
COc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1,C20891149_decoy,CP3A4,Decoy,0,-8.30666,-8.44,-1.77,-6.45054914931943
Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCCC1,C20893893_decoy,CP3A4,Decoy,0,-8.95482,-9.42,-3.66,-7.589129660119349
COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cc(C)sc3C)sc2c1,C21661119_decoy,CP3A4,Decoy,0,-9.16423,-9.38,-1.88,-6.927699039231991
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc2c(cc1Br)OCO2,C24038705_decoy,CP3A4,Decoy,0,-9.56952,-8.46,-1.71,-7.732422672112405
Cc1nn(-c2ccccn2)c2c1/C(=N/Nc1ccccn1)C[C@@H](c1ccccc1)C2,C27569916_decoy,CP3A4,Decoy,0,-8.16475,-9.5,-3.44,-7.356558353072809
Cc1nc(C2(NC(=O)c3ncc(Cl)c(Cl)c3Cl)CCCCC2)no1,C29058131_decoy,CP3A4,Decoy,0,-9.60164,-8.35,-4.05,-6.848515322537303
O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccccc1I,C32109904_decoy,CP3A4,Decoy,0,-7.41952,-8.57,-2.37,-6.820945364911349
O=[N+]([O-])c1cccc(/C=N/N=C/c2cccc(I)c2)c1O,C36233980_decoy,CP3A4,Decoy,0,-7.65491,-7.31,-3.18,-6.105328043872035
O=C(Nc1ccc(Br)cn1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1,C37247701_decoy,CP3A4,Decoy,0,-7.18198,-7.89,-2.23,-5.535922926233719
Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1C,C01130635_decoy,CP3A4,Decoy,0,-8.03821,-9.22,-2.34,-7.874791370934704
CN1/C(=C\C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C(C)(C)c2ccccc21,C33409872_decoy,CP3A4,Decoy,0,-8.0291,-9.72,-1.56,-6.88234406677221
COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccs2)cc1,C02246398_decoy,CP3A4,Decoy,0,-9.43179,-8.86,-4.2,-7.511498632527817
O=C(Nc1c2c(nn1-c1nc3ccccc3s1)CCC2)c1nc2ccccc2s1,C38884534_decoy,CP3A4,Decoy,0,-8.94634,29.48,-2.29,7.617875901200464
Clc1ccc([C@H]2Nn3c(nnc3[C@H]3C=C(c4ccccc4)N=N3)S2)c(Cl)c1,C39590837_decoy,CP3A4,Decoy,0,-9.21548,-9.24,-2.36,-6.7010476551245
CCn1c(Nc2ccc(-n3cccn3)cc2)nc2sc3c(c2c1=O)CCCC3,C41394049_decoy,CP3A4,Decoy,0,-8.95493,-8.47,-2.16,-7.112406530883974
CN(C)c1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1,C17136232_decoy,CP3A4,Decoy,0,-9.0743,-9.28,-3.24,-7.412410242259064
Cc1c(-c2ccccc2)sc2nc(Cc3nnc4n3CCCCC4)[nH]c(=O)c12,C55503115_decoy,CP3A4,Decoy,0,-9.31876,-10.1,-4.32,-6.863253837540334
CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(N(C)C)c(C)c3)CC2)c(F)c1,C58124934_decoy,CP3A4,Decoy,0,-8.81711,-9.79,-1.92,-7.172018585181127
CC(C)(C)c1csc(NC(=O)/C(C#N)=C/c2c(Cl)nc3sccn23)n1,C23379713_decoy,CP3A4,Decoy,0,-9.75118,-7.63,-3.01,-7.466611842517786
O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cc2ccccc2s1,C58908669_decoy,CP3A4,Decoy,0,-8.49872,-10.62,-4.25,-7.891883858754243
Cc1c(C(=O)Nc2ccccc2N2CCc3sccc3C2)cccc1[N+](=O)[O-],C49742561_decoy,CP3A4,Decoy,0,-7.41958,-8.07,-2.54,-7.115060318755231
Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)[C@H]1CC(c2ccccc2)=NO1,C60331037_decoy,CP3A4,Decoy,0,-7.88065,-11.57,-1.94,-7.652185824217636
CN(C)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)N=C3NN=NN32)cc1,C01837100_decoy,CP3A4,Decoy,0,-8.56077,-7.98,-3.83,-6.304763947902014
Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(O)cc3)C2=O)c(C)c1,C05024502_decoy,CP3A4,Decoy,0,-8.67756,-10.52,-3.31,-8.05723730998959
Cc1ccc([C@H]2C3=C(c4cc(C)ccc4O)N=N[C@H]3C(=O)N2Cc2ccco2)cc1,C06753254_decoy,CP3A4,Decoy,0,-8.92168,-9.8,-1.65,-7.540732401482194
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1C1CCCC1,C37443760_decoy,CP3A4,Decoy,0,-8.94629,-9.44,-3.18,-8.43709680915386
Cc1ccccc1NC(=O)[C@@H](C)SC1=Nc2ccccc2C2=N[C@H](C)C(=O)N12,C21935665_decoy,CP3A4,Decoy,0,-8.5519,-9.31,-2.34,-7.757512652108571
Cc1ccc(S(=O)(=O)/N=c2/[nH]c(CN3C[C@H](C)O[C@@H](C)C3)cs2)c(C)c1,C66250711_decoy,CP3A4,Decoy,0,-8.65589,-8.47,-2.65,-6.93661080870709
Cc1ccc(F)c(S(=O)(=O)/N=c2/[nH]c(CN3C[C@H](C)O[C@@H](C)C3)cs2)c1,C66250767_decoy,CP3A4,Decoy,0,-8.28238,-7.77,-2.6,-6.656474510338438
Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2C)[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)n1,C01407889_decoy,CP3A4,Decoy,0,-11.1167,-10.33,-1.97,-10.873900576691934
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2ccccc21,C08997945_decoy,CP3A4,Decoy,0,-10.1288,-9.22,-2.09,-10.88718955632357
CCCCCCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S,C09374459_decoy,CP3A4,Decoy,0,-11.093,-9.07,-2.57,-9.328678987213538
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(OCC)cc4s3)CC2)cc1,C09540908_decoy,CP3A4,Decoy,0,-11.5849,-2.43,-3.76,-6.550537216277031
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(C)C)ccc21,C09299008_decoy,CP3A4,Decoy,0,-12.7794,-9.12,-4.09,-10.130189121704468
CCOCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2ccc(Cl)c(Cl)c21,C09766428_decoy,CP3A4,Decoy,0,-10.7421,-8.05,-4.0,-9.076641072460674
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Cl)c3n2CC(=O)OC)cc1,C09768213_decoy,CP3A4,Decoy,0,-10.4642,-8.23,-1.59,-8.806751730886402
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(CC)cc3s2)cc1,C11071762_decoy,CP3A4,Decoy,0,-10.3221,-8.45,-3.15,-9.317121664898126
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)cc(C)cc3s2)cc1,C11142203_decoy,CP3A4,Decoy,0,-10.3847,-7.82,-3.72,-8.9569985960128
CCOc1ccccc1C=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1,C12467571_decoy,CP3A4,Decoy,0,-10.8296,-10.27,-1.63,-9.819666157506353
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1,C13024048_decoy,CP3A4,Decoy,0,-9.39824,-10.53,-3.42,-9.55714944725662
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1,C13024054_decoy,CP3A4,Decoy,0,-9.17636,-10.33,-4.95,-9.872229195910537
C=CCOc1c(Br)cc(/C=N/NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1OC,C13895924_decoy,CP3A4,Decoy,0,-9.91448,-8.01,-3.31,-8.525540224413508
CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1,C20266813_decoy,CP3A4,Decoy,0,-11.7273,-10.17,-4.84,-10.418055179362446
CCOC(CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(sc3ccccc32)c1=O)OCC,C02962160_decoy,CP3A4,Decoy,0,-10.6449,-8.63,-3.71,-9.226033836188565
CCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,C22431266_decoy,CP3A4,Decoy,0,-10.2183,-9.61,-3.7,-9.209628804052576
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4cc(OC)ccc4c3Cl)cc2)cc1,C25583843_decoy,CP3A4,Decoy,0,-9.97916,-8.51,-4.1,-8.839657988906646
CCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)c3ccc(F)cc3)c2)Cc2ccco2)cc1,C33407809_decoy,CP3A4,Decoy,0,-9.84064,-10.61,-4.3,-9.01398854503036
CCCCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccco2)[C@@H](C)CC)cc1,C33627582_decoy,CP3A4,Decoy,0,-9.96244,-9.15,-4.47,-9.260615692894753
CCOc1ccc(-n2c([C@H](C)N(CCC(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,C35090092_decoy,CP3A4,Decoy,0,-9.29836,-10.1,-3.12,-9.252962919499032
CCCN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1,C35093486_decoy,CP3A4,Decoy,0,-9.57756,-8.73,-2.7,-10.222882957046512
Cc1cccc(CSc2nnc([C@@H](C)NS(=O)(=O)Cc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)c1,C35213591_decoy,CP3A4,Decoy,0,-10.4898,-10.06,-4.16,-10.504124601667886
CCCCC[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cc1ccccc1C,C36495328_decoy,CP3A4,Decoy,0,-9.17777,-10.68,-3.16,-9.323039546593014
CCCCCCN(C(=O)[C@@H](OC)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1,C36509014_decoy,CP3A4,Decoy,0,-9.24914,-7.79,-3.7,-8.430881482410394
CCCCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(OC)cc1,C36522145_decoy,CP3A4,Decoy,0,-9.27988,-8.48,-2.47,-9.803345250099794
CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1,C36523357_decoy,CP3A4,Decoy,0,-9.54807,-10.05,-3.8,-10.590918284168197
COCC(=O)N(c1ccccc1Cl)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1cc([N+](=O)[O-])ccc1Cl,C36549164_decoy,CP3A4,Decoy,0,-9.74379,-8.31,-3.46,-9.11817387951088
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C,C36593533_decoy,CP3A4,Decoy,0,-8.39966,-8.76,-4.49,-8.147704595420484
Cc1ccc(CN(C(=O)c2ccc(F)cc2)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc([N+](=O)[O-])cc2)o1,C36602902_decoy,CP3A4,Decoy,0,-8.17278,-9.78,-3.39,-8.301916234555854
CCCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC,C39839678_decoy,CP3A4,Decoy,0,-10.4756,-8.01,-2.18,-8.625847217219995
COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCCC(C)C,C39839702_decoy,CP3A4,Decoy,0,-10.8242,-8.79,-1.93,-9.224177699131632
CCOc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCCC(C)C,C39840196_decoy,CP3A4,Decoy,0,-10.4437,-8.88,-4.4,-9.291315831442883
CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCCC(C)C,C39840512_decoy,CP3A4,Decoy,0,-10.0393,-9.47,-3.82,-8.824917216957157
CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC,C39873041_decoy,CP3A4,Decoy,0,-10.0534,-8.97,-4.5,-9.63702331419872
C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC,C39913943_decoy,CP3A4,Decoy,0,-9.6495,-8.23,-4.41,-9.588346348671092
CCCCn1c(N2C[C@@H](C)C[C@H](C)C2)c(/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O,C39990499_decoy,CP3A4,Decoy,0,-10.5839,-8.28,-4.07,-8.637483256211627
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1,C40019726_decoy,CP3A4,Decoy,0,-11.4333,-9.33,-3.12,-10.373033095077028
CCCCCOc1ccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC,C40042908_decoy,CP3A4,Decoy,0,-10.807,-8.72,-4.78,-9.478799476225394
CCCCCOc1ccc([C@@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OCC,C40045277_decoy,CP3A4,Decoy,0,-10.757,-8.84,-3.24,-11.43296044222785
C=CCc1ccc(OCCn2c([C@H](C)NC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1,C40195065_decoy,CP3A4,Decoy,0,-9.98117,-10.4,-3.07,-8.534686926321626
CCn1c(SCCCCNC(=O)c2cccc([N+](=O)[O-])c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1,C40361082_decoy,CP3A4,Decoy,0,-9.68199,-10.8,-3.67,-9.110111412856952
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@H]1c1cccs1,C43759550_decoy,CP3A4,Decoy,0,-10.9936,-8.93,-4.21,-9.321842630371629
CC(C)(C)c1ccc(C(=O)N2C(=O)N[C@@H]3[C@H](CCCCC(=O)Oc4ccccc4[N+](=O)[O-])SC[C@@H]32)cc1,C43771653_decoy,CP3A4,Decoy,0,-8.99435,-9.58,-1.77,-11.234598544855723
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C01375293_decoy,CP3A4,Decoy,0,-10.1026,-9.37,-3.62,-10.250046871700444
CCCCNC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)Cc1ccc(Br)cc1)c1ccccc1,C36607912_decoy,CP3A4,Decoy,0,-9.30301,-9.34,-4.38,-8.701850217028076
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N(C)C)o3)c2=O)=N1,C58840467_decoy,CP3A4,Decoy,0,-10.1069,-8.43,-4.72,-9.16767907178496
C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)cc1,C12640224_decoy,CP3A4,Decoy,0,-7.72174,-9.19,-2.97,-6.818345833383677
COC(=O)C1=C(C)N=C(/C=N/c2ccc(Cc3ccc(/N=C/C4=C(C)[C@H](C(=O)OC)C(C)=N4)cc3)cc2)[C@H]1C,C63388033_decoy,CP3A4,Decoy,0,-10.2211,-7.49,-3.77,-8.453405822323434
COC(=O)C1=C(C)N=C(/C=N/c2ccc(Oc3ccc(/N=C/C4=C(C)[C@H](C(=O)OC)C(C)=N4)cc3)cc2)[C@H]1C,C63388037_decoy,CP3A4,Decoy,0,-11.9399,-8.12,-2.98,-10.099405584958786
CCOC(=O)C1=C(C)C(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)=N[C@@H]1C,C40051679_decoy,CP3A4,Decoy,0,-11.2944,-10.22,-3.34,-10.044771377217272
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c(C)c1,C08433356_decoy,CP3A4,Decoy,0,-9.88853,-9.45,-4.07,-10.80374289639793
Cc1ccc(C(C)C)c(OCCOc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1,C08492746_decoy,CP3A4,Decoy,0,-11.6115,-9.83,-4.01,-9.67912484186086
COc1ccc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1OC,C08694473_decoy,CP3A4,Decoy,0,-11.479,-9.62,-4.19,-10.765473207963955
COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)cc1,C08695708_decoy,CP3A4,Decoy,0,-11.9768,-10.28,-4.63,-11.117019632915596
CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OCCOc1cc(C)ccc1C(C)C,C08838208_decoy,CP3A4,Decoy,0,-11.664,-9.22,-3.63,-8.596437372197657
CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOCC)cc1,C08998392_decoy,CP3A4,Decoy,0,-10.1501,-8.69,-1.99,-13.412703339600196
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CCCC)cc2)sc2cc(C(=O)OCC)ccc21,C08999374_decoy,CP3A4,Decoy,0,-11.0441,-8.1,-3.8,-8.969874977784983
CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CC(=O)OC)cc1,C09077686_decoy,CP3A4,Decoy,0,-10.4806,-8.49,-2.49,-8.320112226540832
CCOC(=O)Cn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(NC(C)=O)ccc21,C09078364_decoy,CP3A4,Decoy,0,-10.5158,-8.67,-4.65,-11.41600790897373
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1,C09276100_decoy,CP3A4,Decoy,0,-11.287,-8.66,-3.74,-12.465557220304431
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(OC)cccc3s2)cc1,C10527285_decoy,CP3A4,Decoy,0,-10.8634,-9.05,-3.27,-9.186772584038422
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(OC)ccc(OC)c3n2CC)cc1,C08798599_decoy,CP3A4,Decoy,0,-10.9024,-7.41,-3.94,-10.690389687456843
CCOc1ccccc1[C@H](C(=O)NC(C)(C)CC)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1,C13024411_decoy,CP3A4,Decoy,0,-8.58372,-9.69,-3.18,-9.083507040701194
CCCC[C@@H]1C[C@](C)(c2csc(NCCNc3nc([C@@]4(C)C[C@H](CCCC)C(=O)O4)cs3)n2)OC1=O,C13549621_decoy,CP3A4,Decoy,0,-11.9525,-9.16,-3.29,-10.83190362879608
CCOc1ccc(-n2c([C@@H](CC)N(CCOC)C(=O)Nc3ccc(CC)cc3)nc3ccccc3c2=O)cc1,C16425112_decoy,CP3A4,Decoy,0,-10.074,-9.6,-3.94,-9.609427675762904
CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccccc1OC,C16436756_decoy,CP3A4,Decoy,0,-9.92502,-10.8,-2.37,-10.709026462977386
CCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2Cc2ccco2)cc1,C25159727_decoy,CP3A4,Decoy,0,-9.90336,-8.8,-2.81,-10.208382545304373
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OC,C34918823_decoy,CP3A4,Decoy,0,-11.0012,-8.58,-4.7,-9.385119393212124
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OC,C34918994_decoy,CP3A4,Decoy,0,-10.954,-8.57,-2.82,-9.679375831865364
CCOc1ccc(NC(=O)N(CCOC)[C@H](CC)c2nc3ccccc3c(=O)n2-c2ccc(CC)cc2)cc1,C35092301_decoy,CP3A4,Decoy,0,-9.45839,-9.91,-4.52,-9.471475643874806
CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C,C33925200_decoy,CP3A4,Decoy,0,-11.7032,-10.02,-1.48,-9.83168845870827
COc1ccccc1C(=O)N(Cc1ccco1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1,C36494259_decoy,CP3A4,Decoy,0,-9.1647,-10.55,-3.47,-10.663709309328253
C[C@H](CC(=O)N(Cc1ccco1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1)c1ccccc1,C36501857_decoy,CP3A4,Decoy,0,-9.02171,-10.15,-3.74,-9.899635774042975
C[C@@H](c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1,C36506493_decoy,CP3A4,Decoy,0,-7.63079,-9.39,-3.05,-8.42708229669512
CN(C)c1ccc([C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccco2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1,C36506606_decoy,CP3A4,Decoy,0,-9.61775,-9.12,-1.74,-10.731121308111684
Cc1ccc(CN(C(=O)CCC2CCCCC2)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc([N+](=O)[O-])cc2)o1,C36557108_decoy,CP3A4,Decoy,0,-9.663,-10.44,-4.58,-9.973629689846724
C=CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H](C)Oc4ccc(CC)cc4)ccc32)cc1OC,C38681166_decoy,CP3A4,Decoy,0,-11.0234,-10.21,-2.72,-9.853623761493097
CCCCCCC(=O)NCCC1=c2ccccc2=[NH+][C@@H]1/C=C1/C(=O)N=C([O-])N(c2ccc(C(C)C)cc2)C1=O,C39928132_decoy,CP3A4,Decoy,0,-10.5646,-10.95,-3.73,-10.426608124692708
COCCNC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OCCC(C)C)c(OC)c2)sc2c1CCCC2,C39992395_decoy,CP3A4,Decoy,0,-11.4556,-8.06,-3.19,-9.02368655177543
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2CCC[NH+](CCCC)CCCC)cc1OC,C40019052_decoy,CP3A4,Decoy,0,-10.8342,-8.56,-3.89,-10.143958025479186
CCCCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC,C39912701_decoy,CP3A4,Decoy,0,-10.1,-8.91,-4.91,-10.636124626927126
CCOc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC,C39914970_decoy,CP3A4,Decoy,0,-10.6292,-8.46,-4.74,-9.01428388103368
C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2[C@@H]1c1cc(Br)c(OC)c(OC)c1,C41001555_decoy,CP3A4,Decoy,0,-10.7709,-7.7,-4.25,-8.517353371456306
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nc(SCC)nn32)ccc1OCc1ccccc1C,C41002029_decoy,CP3A4,Decoy,0,-12.0035,-9.46,-4.17,-10.942966347574169
CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1,C01374044_decoy,CP3A4,Decoy,0,-10.8865,-10.21,-4.94,-11.158892689897254
COc1cc(Br)ccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1,C01433695_decoy,CP3A4,Decoy,0,-9.75982,-9.05,-2.81,-7.226656452602843
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,C01800709_decoy,CP3A4,Decoy,0,-10.812,-8.66,-4.64,-8.859826339869311
CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1,C01828810_decoy,CP3A4,Decoy,0,-11.1053,-9.61,-2.65,-8.966456264923748
CCOc1cc(C(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)c2ccc(C)cc2C)cc(OCC)c1OCC,C01858899_decoy,CP3A4,Decoy,0,-9.81331,-9.07,-3.76,-8.721736852288217
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1,C01894237_decoy,CP3A4,Decoy,0,-10.5178,-9.39,-1.96,-11.956664691988244
O=C(Cc1ccc(Cl)c([N+](=O)[O-])c1)OC[C@@H]1[C@@H](COC(=O)Cc2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl,C03201501_decoy,CP3A4,Decoy,0,-9.48705,-8.62,-1.84,-8.46435881739952
CCC/C=C/[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1,C36607759_decoy,CP3A4,Decoy,0,-9.36326,-8.93,-1.8,-9.752780288394469
CCCCC[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1,C36607804_decoy,CP3A4,Decoy,0,-8.01056,-9.2,-4.46,-9.116159914118022
CCCCNC(=O)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)CCc1ccc(OC)cc1)c1ccccc1,C36610754_decoy,CP3A4,Decoy,0,-8.58038,-9.58,-4.61,-9.458513811029222
CCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2OC)cc1,C54624845_decoy,CP3A4,Decoy,0,-10.9271,-8.69,-3.42,-8.35740088103139
C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1nnc(S[C@@H](C)CC)s1,C59265547_decoy,CP3A4,Decoy,0,-10.5746,-9.3,-3.6,-8.915688416507674
CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(=O)Cc1ccccc1,C59500516_decoy,CP3A4,Decoy,0,-11.2231,-9.59,-5.33,-12.077354450257708
C=CCn1c(CNc2ccc(C)cc2)nnc1SCCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,C20291063_decoy,CP3A4,Decoy,0,-10.1078,-9.43,-2.61,-8.48955951904056
CCCCSc1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,C59791398_decoy,CP3A4,Decoy,0,-10.6882,-9.93,-2.5,-9.333441929452375
CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](Cl)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1,C65743281_decoy,CP3A4,Decoy,0,-6.51496,-9.28,-1.44,-7.256108107261318
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3)cc2)sc2c1CC[C@H](C)C2,C02888067_decoy,CP3A4,Decoy,0,-10.5009,-9.67,-2.82,-8.798022407669869
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3c(CC)cccc3CC)cc2)sc(C)c1C,C06167246_decoy,CP3A4,Decoy,0,-10.6739,-9.48,-4.63,-8.915318255039962
CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)sc2c1CCCC2,C01943245_decoy,CP3A4,Decoy,0,-11.7523,-10.21,-3.31,-10.110832498299844
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)c(O)c1,C01752109_decoy,CP3A4,Decoy,0,-12.0687,-9.0,-4.07,-8.573298012920342
CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)cc1,C09190240_decoy,CP3A4,Decoy,0,-10.4555,-9.25,-4.31,-7.409050594853982
CCOC(=O)c1c(-c2ccc(C)cc2)csc1N[C@@H](NC(=O)c1ccco1)C(=O)c1ccc(C)cc1,C01779745_decoy,CP3A4,Decoy,0,-10.8564,-8.81,-4.92,-10.00931882211072
CCOC(=O)c1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccccc23)cc1,C09391939_decoy,CP3A4,Decoy,0,-10.0942,-10.75,-4.18,-8.975086269645017
C#CCOc1c(Cl)cc(/C=N/NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1OCC,C10001760_decoy,CP3A4,Decoy,0,-11.0057,-9.01,-4.2,-9.533383763850988
CCCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)o1,C10039488_decoy,CP3A4,Decoy,0,-9.53778,-9.03,-4.1,-8.96830206912065
COC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)o1,C10042253_decoy,CP3A4,Decoy,0,-11.2316,-10.09,-4.32,-9.753715445866725
COc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)s2)c1,C10267559_decoy,CP3A4,Decoy,0,-7.81166,-8.44,-3.52,-7.328858392245681
CC/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1)c1ccc(O)cc1,C12465602_decoy,CP3A4,Decoy,0,-8.08808,-8.61,-3.84,-7.588885858285176
CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2ccc(C(C)C)cc2)cc1,C12488198_decoy,CP3A4,Decoy,0,-9.41723,-11.11,-3.09,-10.275324169768169
CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1,C13895920_decoy,CP3A4,Decoy,0,-9.3736,-8.38,-1.81,-6.535798705321269
CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,C14035930_decoy,CP3A4,Decoy,0,-11.3462,-8.88,-4.36,-8.98501468689798
O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1OCCOc1ccccc1,C14040719_decoy,CP3A4,Decoy,0,-8.99009,-9.87,-3.27,-8.382537786218379
CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br,C14640891_decoy,CP3A4,Decoy,0,-8.73641,-8.17,-3.68,-6.38391867131612
CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1Br,C14645942_decoy,CP3A4,Decoy,0,-10.0445,-8.3,-4.13,-7.738488149658925
O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)ccc1OCCc1ccccc1,C14666103_decoy,CP3A4,Decoy,0,-8.93971,-9.73,-2.94,-8.923281430402087
Cc1ccccc1NC(=O)CSc1nc(SCC(=O)Nc2ccccc2C)nc(N2CCCC2)n1,C15009078_decoy,CP3A4,Decoy,0,-11.3589,-9.35,-2.59,-10.731287841553051
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,C03348635_decoy,CP3A4,Decoy,0,-9.05812,-10.2,-3.53,-8.974886119721308
CCc1cccc(C)c1Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)s1,C16328042_decoy,CP3A4,Decoy,0,-9.56797,-8.93,-4.94,-8.339413713805614
CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccccc1OC,C16436373_decoy,CP3A4,Decoy,0,-9.32328,-9.3,-4.8,-9.419861845103409
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OCC)N2C1=O,C20182472_decoy,CP3A4,Decoy,0,-10.1228,-9.31,-3.22,-10.279858082253252
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(C(C)C)cc3)N2C1=O,C02968065_decoy,CP3A4,Decoy,0,-9.9405,-9.57,-4.66,-9.280694070431112
CCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)cc1,C22241918_decoy,CP3A4,Decoy,0,-11.6928,-9.9,-3.34,-11.185053820185958
CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1,C22827309_decoy,CP3A4,Decoy,0,-10.9192,-10.51,-3.32,-9.216855439805745
CCc1ccccc1NC(=O)CNC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C,C27480234_decoy,CP3A4,Decoy,0,-11.3599,-9.44,-4.68,-9.02253209694603
CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)Nc3ccccc3C)cc2)sc2c1CC[C@H](C)C2,C01919376_decoy,CP3A4,Decoy,0,-11.2529,-10.09,-2.77,-9.54479667981553
COc1c(Cl)cc(/C=N\NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC(C)C)c2)cc1OC(C)C,C30738227_decoy,CP3A4,Decoy,0,-10.0092,-8.05,-5.1,-10.002623075363564
CCOc1cc(/C=N\NC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc(Br)c1OCC,C30961157_decoy,CP3A4,Decoy,0,-9.86954,-9.27,-3.0,-8.597386464140106
CCN(CC)c1ccc(/C=N\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc1[N+](=O)[O-],C30961508_decoy,CP3A4,Decoy,0,-9.04413,-9.7,-3.28,-8.945843459145845
CCCCOc1c(Br)cc(/C=N\NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1OC,C30962063_decoy,CP3A4,Decoy,0,-9.66164,-8.61,-2.54,-8.024290934503759
CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](CC(C)C)C(=O)NCCc1ccccc1)C2=O,C34791310_decoy,CP3A4,Decoy,0,-9.08349,-11.48,-4.21,-9.707857358469308
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)cc2)N2C(/C=C(\[O-])NCC[C@H]3CCC[NH+]3C)=CSC2=N1,C34923384_decoy,CP3A4,Decoy,0,-9.61903,-8.6,-2.31,-9.998470070126402
CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC[C@@H](O)COC(C)(C)C)c2)n1,C35742807_decoy,CP3A4,Decoy,0,-10.5926,-8.68,-3.2,-9.482261905439294
CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2CC)C[C@@H]1C,C36017370_decoy,CP3A4,Decoy,0,-10.4669,-8.42,-2.83,-8.689122409441655
CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1,C36235401_decoy,CP3A4,Decoy,0,-8.69528,-9.77,-3.86,-8.232241215198878
CC(C)(C)CC(C)(C)NC(=O)[C@H](c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)CO)c1ccccc1Cl,C36547764_decoy,CP3A4,Decoy,0,-8.54086,-8.81,-2.87,-9.157070707146856
COc1ccccc1C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)cc1,C36555544_decoy,CP3A4,Decoy,0,-9.76278,-10.02,-5.02,-11.84433648119142
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC1CCCCC1)c1ccc(O)c(OC)c1,C36557776_decoy,CP3A4,Decoy,0,-10.41,-9.67,-3.53,-9.681483692092325
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(CC)cc4)ccc32)cc1OCC,C38683942_decoy,CP3A4,Decoy,0,-11.0706,-9.01,-4.77,-10.554959237530015
CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1,C39883874_decoy,CP3A4,Decoy,0,-10.2409,-11.04,-1.71,-9.96650807612708
CCCCCOc1cccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1,C39914636_decoy,CP3A4,Decoy,0,-10.0445,-9.48,-4.25,-8.967649718140802
C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1OCC,C38705860_decoy,CP3A4,Decoy,0,-10.5212,-9.27,-4.07,-9.243836652409543
CCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1,C38705888_decoy,CP3A4,Decoy,0,-10.5544,-8.99,-2.34,-9.428215334030828
CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCCC2,C40846977_decoy,CP3A4,Decoy,0,-11.1263,-10.49,-4.43,-10.051921226587249
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)c2)cc1,C48572582_decoy,CP3A4,Decoy,0,-11.0324,-9.49,-2.12,-8.259669492699775
CCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,C08845241_decoy,CP3A4,Decoy,0,-9.49841,-9.98,-4.23,-8.569192919567145
CCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCc1cccc2ccccc12,C59435244_decoy,CP3A4,Decoy,0,-11.0694,-9.96,-2.5,-9.477396280358985
CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@@H]4CSC[NH2+]4)C[C@H]2C(=O)N3)cc1,C04222246_decoy,CP3A4,Decoy,0,-11.0858,-7.55,-4.2,-6.0391632119206
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@@H]3CSC[NH2+]3)C[C@H]1C(=O)N2,C04222251_decoy,CP3A4,Decoy,0,-10.326,-0.05,-1.76,-4.276401473814085
CCOc1ccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1,C08738337_decoy,CP3A4,Decoy,0,-10.0982,-8.68,-3.47,-9.05844962248525
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1,C08790022_decoy,CP3A4,Decoy,0,-9.93808,-12.04,-3.93,-9.084833808463276
CCOc1cc(Br)cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C(C)C)C4)N2)c1O,C08922850_decoy,CP3A4,Decoy,0,-11.3477,-9.59,-1.55,-8.269120717738966
COc1ccc(NC(=O)[C@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1,C08995026_decoy,CP3A4,Decoy,0,-9.50986,-9.25,-1.57,-8.790119924544715
COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1,C08995027_decoy,CP3A4,Decoy,0,-9.27615,-9.65,-2.44,-8.192286792942797
COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1,C08995029_decoy,CP3A4,Decoy,0,-9.17877,-8.91,-1.47,-9.297766275918622
O=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br,C09872773_decoy,CP3A4,Decoy,0,-9.76021,-10.55,-2.77,-8.051614050597161
CC(C)[NH+]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1,C09914346_decoy,CP3A4,Decoy,0,-9.11605,-8.79,-3.76,-8.019591816618814
C[NH+]1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)c2C(N)=O)C1,C10751135_decoy,CP3A4,Decoy,0,-9.57297,-8.44,-3.23,-7.455146564673188
CCOC(=O)C1=C(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)NC(=O)N[C@@H]1c1cc(C)ccc1C,C12412495_decoy,CP3A4,Decoy,0,-10.6284,-10.27,-3.75,-10.333554959778423
N#Cc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)[C@@H]3OC[C@H]2O3)c1,C12483518_decoy,CP3A4,Decoy,0,-7.83325,-11.18,-3.57,-6.958557222386054
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccco3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C12660137_decoy,CP3A4,Decoy,0,-10.3742,-10.77,-3.6,-10.080958298903743
C[C@H]1CCc2c(sc3nc([C@H](C)[NH+]4CCC(C(=O)Nc5ccccc5O)CC4)[nH]c(=O)c23)C1,C12980822_decoy,CP3A4,Decoy,0,-10.2092,-10.77,-3.59,-8.594160623306477
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)C[NH+]12)NCc1ccc(F)cc1,C15707669_decoy,CP3A4,Decoy,0,-8.66292,-9.79,-2.9,-7.844532346863579
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1,C08994551_decoy,CP3A4,Decoy,0,-8.90562,-10.18,-2.42,-8.094303334943758
NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1,C18250426_decoy,CP3A4,Decoy,0,-9.41886,-8.69,-2.4,-6.412207821850008
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CC(=O)N2CCCCCC2)CC1,C22792016_decoy,CP3A4,Decoy,0,-10.1094,-9.31,-4.91,-8.72440899244939
CC[C@H](C)CNC(=O)[C@@H]1CSC2(CCN(C(=O)Nc3cccc(Br)c3)CC2)[NH2+]1,C35375142_decoy,CP3A4,Decoy,0,-9.98213,-8.86,-3.34,-8.446316951030237
NC(=O)CN(C1CC[NH2+]CC1)S(=O)(=O)c1cc(Br)sc1Br,C37542767_decoy,CP3A4,Decoy,0,-8.46613,-6.87,-2.24,-6.154473931592016
C[NH+]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1,C10186774_decoy,CP3A4,Decoy,0,-10.2411,-7.94,-4.35,-12.828733040632695
O=C(CNC(=O)c1ccccc1Br)NNC1=c2cc(Br)ccc2=[NH+]C1=O,C27520783_decoy,CP3A4,Decoy,0,-10.2614,-9.55,-2.6,-9.450122121983956
Brc1ccc(N2[C@@H](c3cc[nH+]cc3)NN[C@H]2SCc2nc3ccccc3[nH]2)cc1,C38661712_decoy,CP3A4,Decoy,0,-9.91194,-9.26,-3.52,-8.29775547885773
O=C(NNc1cccc(Br)c1)c1ccc(N2CC[NH2+][C@H](c3ccccc3)C2)nc1,C39230130_decoy,CP3A4,Decoy,0,-9.48369,-8.93,-3.26,-6.361358108994266
NC1=[NH+][C@H](c2ccccc2F)NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=N1,C39448836_decoy,CP3A4,Decoy,0,-10.7475,-11.56,-1.92,-9.857347126152431
O=C([C@@H]1C[C@H](c2ccccc2O)C2=[NH+]c3ccccc3CN21)N(c1ccccc1O)c1ccccc1O,C39545401_decoy,CP3A4,Decoy,0,-8.37446,-10.05,-4.01,-9.264583306777606
C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(C(=O)c2cc(F)cc(F)c2)CC12CC[NH2+]CC2,C39631379_decoy,CP3A4,Decoy,0,-9.49329,-8.89,-3.0,-8.056869547645181
Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(C(=O)[C@H]4CC=CCC4)CC34CC[NH2+]CC4)c2c1,C39656139_decoy,CP3A4,Decoy,0,-10.3832,-11.72,-2.39,-9.965996961934918
Cc1ccsc1C(=O)N1C[C@@H](C(=O)NCc2nc3ccccc3c(=O)[nH]2)C2(CC[NH2+]CC2)C1,C39676345_decoy,CP3A4,Decoy,0,-9.559,-9.87,-3.84,-7.932668597711726
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NCCc2c[nH]c3c(C)cccc23)C2(CC[NH2+]CC2)C1,C39684244_decoy,CP3A4,Decoy,0,-10.143,-11.0,-3.46,-8.754583345144168
Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3nc4ccc(C)cc4[nH]3)C3(CC[NH2+]CC3)C2)cc1,C39695681_decoy,CP3A4,Decoy,0,-10.7022,-11.24,-3.2,-9.598944631929797
Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3nc4ccc(C)cc4[nH]3)C3(CC[NH2+]CC3)C2)c(C)c1,C39695837_decoy,CP3A4,Decoy,0,-10.2582,-10.82,-4.49,-11.40139538079969
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1NN[C@H](c2ccc(F)cc2)[NH+]1CCC(=O)[O-],C39709382_decoy,CP3A4,Decoy,0,-8.74338,-10.26,-2.17,-8.963370909156058
CC[C@H](C)/[NH+]=C/[C@@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O,C43737305_decoy,CP3A4,Decoy,0,-10.7415,-10.32,-0.59,-10.07348165318241
Cc1cc(C(=O)N2C[C@H](C(=O)N[C@@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)ccc1Br,C44713881_decoy,CP3A4,Decoy,0,-9.25598,-9.81,-2.86,-9.453636685832352
Cc1cc(C(=O)N2C[C@@H](C(=O)N[C@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)ccc1Br,C44713885_decoy,CP3A4,Decoy,0,-10.0008,-10.61,-3.52,-8.784093180895157
Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)c1F,C44713888_decoy,CP3A4,Decoy,0,-9.82126,-10.46,-0.98,-8.607494448857523
Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)N[C@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)c1F,C44713892_decoy,CP3A4,Decoy,0,-9.88359,-10.21,-1.89,-8.357342610382196
Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)c(F)c1F,C44713917_decoy,CP3A4,Decoy,0,-9.60911,-10.99,-1.68,-8.800121763704977
COc1ccc(Br)c(C(=O)N2C[C@H](C(=O)N[C@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)c1,C44714014_decoy,CP3A4,Decoy,0,-9.72312,-9.21,-2.5,-9.709019988484986
CN(C(=O)c1ccccc1)[C@@H]1C[NH2+][C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1,C45258897_decoy,CP3A4,Decoy,0,-10.1766,-9.27,-4.24,-8.09605739677489
O=C(Nc1ccccc1Br)Nc1c(O)oc2ccccc2/c1=[NH+]\Cc1ccccc1,C45896386_decoy,CP3A4,Decoy,0,-7.91015,-11.32,-2.54,-8.43578927626281
CCc1[nH]c(C)c/c(=[NH+]\CC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)c1O,C49573676_decoy,CP3A4,Decoy,0,-10.9996,-11.11,-3.1,-8.783680348011863
Cc1ccc2nc([C@H](C)NC(=O)[C@@H]3CN(C(=O)c4cccn4C)CC34CC[NH2+]CC4)[nH]c2c1,C39695791_decoy,CP3A4,Decoy,0,-9.64913,-9.88,-2.2,-9.089634006236729
NC1=[NH+]/C(=N\NC(=O)COc2ccc(Br)cc2Br)c2ccccc21,C08659103_decoy,CP3A4,Decoy,0,-9.51266,-8.41,-2.56,-6.830869624199327
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccc2)cc1,C59170398_decoy,CP3A4,Decoy,0,-10.1768,-11.21,-3.41,-9.08382498616566
COc1ccc(CC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc1,C24986086_decoy,CP3A4,Decoy,0,-11.3048,-8.13,-5.52,-9.68059011879967
O=C(NCCC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1,C64479964_decoy,CP3A4,Decoy,0,-8.84304,-11.18,-4.41,-11.850683411179617
O=C(N[C@H]1Nc2cc(NC(=O)[C@@H]3C=c4cc(Cl)ccc4=[NH+]3)ccc2S1)C1CCCCC1,C64637610_decoy,CP3A4,Decoy,0,-11.1908,-3.32,-6.57,-5.179031206331554
FC(F)(F)c1ccc(-c2nnc(-c3ccc(Cl)nc3)o2)nc1,C00166568_decoy,CP3A4,Decoy,0,-7.63879,-8.14,-2.04,-5.577024772408755
CCOC(=O)c1cnc2sc3ccc4ccccc4c3n2c1=O,C01622599_decoy,CP3A4,Decoy,0,-7.82164,-7.0,-2.44,-5.830058332981842
O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1[C@H]1C[C@@H]2CC[C@H]1C2,C00528853_decoy,CP3A4,Decoy,0,-7.18197,-8.32,-2.2,-5.814985133757578
COc1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1,C02687226_decoy,CP3A4,Decoy,0,-6.77071,-7.35,-2.67,-5.49914065687258
COc1cc(C)c(S(=O)(=O)n2ccnc2C(C)C)cc1C,C05236175_decoy,CP3A4,Decoy,0,-6.49707,-7.13,-4.26,-5.578999272173157
CCn1nc(C)c2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc21,C02732567_decoy,CP3A4,Decoy,0,-6.83556,-7.91,-1.92,-5.585398620579554
COC(=O)C1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1,C07982841_decoy,CP3A4,Decoy,0,-8.89947,-8.39,-4.49,-6.574771442175052
CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccccc1)C3,C12653423_decoy,CP3A4,Decoy,0,-7.66203,-10.16,-2.9,-6.15891268968522
Cn1ccs/c1=N/C(=O)COc1cccc2c1OC(C)(C)C2,C07780306_decoy,CP3A4,Decoy,0,-7.55637,-8.97,-3.9,-6.162493297729455
Cc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C)on2)c(C)c1,C31657116_decoy,CP3A4,Decoy,0,-6.40982,-8.66,-2.48,-5.51227452709488
O=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCCC1,C32498092_decoy,CP3A4,Decoy,0,-7.71196,-7.34,-0.67,-5.371051302767422
CC(C)S(=O)(=O)c1nc2ccccc2nc1N1CCCCC1,C33114407_decoy,CP3A4,Decoy,0,-7.39049,-7.98,-2.68,-5.984023399007596
COc1ccccc1[C@@H]1c2cccn2CCN1C(=O)c1ccco1,C35818378_decoy,CP3A4,Decoy,0,-6.62466,-7.48,-3.93,-5.718478799896788
O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1F,C00423987_decoy,CP3A4,Decoy,0,-7.39319,-7.73,-3.53,-6.141379685806402
COc1cc(Br)c(-c2noc(Cl)n2)cc1OC,C37926880_decoy,CP3A4,Decoy,0,-7.30508,-6.43,-2.34,-5.148053348482558
CC(C)(C)c1noc([C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)n1,C38913228_decoy,CP3A4,Decoy,0,-7.95445,-8.87,-4.02,-6.475589151900676
Cc1ccc(C)c(N2C[C@@H](c3nc(C(C)(C)C)no3)CC2=O)c1,C38913845_decoy,CP3A4,Decoy,0,-7.62323,-7.54,-2.59,-5.904628434920838
CCc1nc(Oc2ccc3c(c2)CCC3)c2c(n1)c(C)nn2C,C41683123_decoy,CP3A4,Decoy,0,-7.4389,-7.91,-2.67,-6.128927147886711
Cc1nn(C)c2c(Oc3ccc(Cl)cc3)nc(C3CC3)nc12,C41683258_decoy,CP3A4,Decoy,0,-7.17057,-8.13,-3.3,-5.903355989054109
Cc1cc(CN(C)c2ncnc3c(Br)cccc23)no1,C42110489_decoy,CP3A4,Decoy,0,-7.26454,-6.87,-2.76,-5.571175680404223
C[C@H]1CCC[C@@H](N(C)C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1,C42355339_decoy,CP3A4,Decoy,0,-7.01778,-6.66,-2.49,-5.953193793107416
N#Cc1ccc(Sc2nnc3ccc(C(F)(F)F)cn23)nc1,C42848581_decoy,CP3A4,Decoy,0,-6.74391,-8.93,-3.72,-5.056217094532969
O=c1ccc(-c2nnco2)cn1Cc1cccc(Br)c1,C43240712_decoy,CP3A4,Decoy,0,-6.4378,-8.26,-3.01,-5.505444624872661
O=C1OC(c2ccc(C(F)(F)F)cc2)=N/C1=C\c1csnn1,C44252628_decoy,CP3A4,Decoy,0,-7.19556,-7.75,-1.01,-5.697784907418227
Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)c3ccccc3O[C@H]2C)cc1,C44603801_decoy,CP3A4,Decoy,0,-7.86547,-8.34,-2.47,-6.085905023994051
Cc1ccc(S(=O)(=O)O[C@H]2C(=O)c3ccccc3O[C@@H]2C)cc1,C44603804_decoy,CP3A4,Decoy,0,-7.49871,-8.15,-3.87,-6.729744358227044
Cc1csc(C(=O)N2CC(c3nc(-c4cccs4)no3)C2)c1,C49484350_decoy,CP3A4,Decoy,0,-8.8051,-7.45,-1.77,-6.426752820402575
COc1ccc(C2=Nc3ncnn3[C@H](c3cccs3)C2)cc1,C00098026_decoy,CP3A4,Decoy,0,-7.07637,-8.05,-1.31,-5.841605326525196
Cc1ccc(-c2nnc(CN3CCO[C@@H]4CCCC[C@@H]43)o2)cc1,C51996653_decoy,CP3A4,Decoy,0,-7.73117,-8.46,-1.16,-5.737166679804988
O=C1OC(c2ccccc2)=N/C1=C\c1cnc(-c2ccccc2)nc1,C54422717_decoy,CP3A4,Decoy,0,-8.48505,-10.04,-4.26,-7.569076367421352
C/C=C/C(=O)N1Cc2nn(-c3cccc(C)c3)c(-n3cccc3)c2C1,C56911829_decoy,CP3A4,Decoy,0,-7.07004,-9.0,-4.49,-7.522217131757228
CCC(=O)N1Cc2nn(-c3ccccc3C)c(-n3cccc3)c2C1,C56912252_decoy,CP3A4,Decoy,0,-7.02726,-9.13,-2.01,-6.535397653910517
Cc1cc(C)c(C#N)c(SCc2cc(=O)n3ccccc3n2)n1,C18357798_decoy,CP3A4,Decoy,0,-7.32946,-8.72,-2.48,-6.443292719041987
Cc1nn2c(=O)cc(CN(C)c3cccc(C)c3C)nc2s1,C54290630_decoy,CP3A4,Decoy,0,-7.09126,-7.67,-1.59,-6.335912860751743
Cn1c(CSc2nc3ccccc3o2)nc2ccccc2c1=O,C28082932_decoy,CP3A4,Decoy,0,-7.61472,-8.0,-4.51,-5.684451302521596
CC(C)Oc1ccc(/C=C2\N=C(c3ccco3)N(C)C2=O)cc1,C59231726_decoy,CP3A4,Decoy,0,-7.4589,-8.37,-3.82,-5.785961558056743
N#C/C(=C/c1cc2ccccc2o1)S(=O)(=O)c1ccccn1,C05988802_decoy,CP3A4,Decoy,0,-6.89466,-9.37,-0.94,-5.635282616402332
C[C@@H]1CCCN(C(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)C1,C60141482_decoy,CP3A4,Decoy,0,-7.05357,-7.75,-3.43,-6.50346699504424
C[C@H]1CCCN(C(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)C1,C60141484_decoy,CP3A4,Decoy,0,-7.11062,-8.22,-1.42,-6.149801203419775
CN(c1ccc(C#N)cc1)S(=O)(=O)c1cnc(Cl)s1,C61980149_decoy,CP3A4,Decoy,0,-7.97984,-6.54,-3.18,-5.791940019590773
CCCc1nn2c(C#N)c(-c3ccc(N(C)C)cc3)nc2s1,C62396216_decoy,CP3A4,Decoy,0,-8.02884,-6.53,-1.91,-6.33324075164736
Cc1csc(-n2nnc(C=O)c2C(Cl)(Cl)Cl)n1,C62425957_decoy,CP3A4,Decoy,0,-7.38743,-6.02,-3.41,-5.071740233518956
CC1(C)Cc2cccc(OS(=O)(=O)c3cncc(F)c3)c2O1,C63519168_decoy,CP3A4,Decoy,0,-7.01526,-7.85,-0.94,-5.955996002897476
COc1ccc(S(=O)(=O)N2C[C@H](C)OC(C)(C)C2)c(C)c1,C65278020_decoy,CP3A4,Decoy,0,-7.08493,-6.55,-1.61,-5.981926728944098
CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2,C65423767_decoy,CP3A4,Decoy,0,-8.51459,-7.87,-0.84,-7.183581371563253
Cc1nc2c3ccccc3nc(N(C)Cc3ccc(C)s3)n2n1,C66466766_decoy,CP3A4,Decoy,0,-7.42425,-8.05,-1.98,-5.88789285896499
CN(C(=O)c1ccc(-n2cnnc2)cc1)c1cccc2ccccc12,C66630077_decoy,CP3A4,Decoy,0,-6.89741,-9.44,-3.01,-6.58341292726336
CC(C)(C)c1nnc(Sc2ncc(Br)cn2)o1,C67372601_decoy,CP3A4,Decoy,0,-7.57501,-5.55,-1.23,-4.351934553900274
CC(C)(C)n1nnnc1S[C@@H]1CCCc2ccccc2C1=O,C67428896_decoy,CP3A4,Decoy,0,-7.19404,-7.7,-1.0,-6.298835371505387
CSc1nc(C)cc(N2Cc3cnc(C(C)(C)C)nc3C2)n1,C67641863_decoy,CP3A4,Decoy,0,-8.87628,-7.84,-1.64,-6.114886275141995
C[NH+]1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCC[NH+](C)C2)C1,C01536411_decoy,CP3A4,Decoy,0,-12.3168,-7.33,-2.07,-9.770849430120505
C[NH+](CCC[NH2+]Cc1cccn1-c1nnc(N2CCCCCC2)s1)C1CCCCC1,C07002153_decoy,CP3A4,Decoy,0,-8.87553,-8.08,-2.87,-7.499817555860429
C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1C[NH2+]CCC[NH+]1C[C@@H]2C=C[C@H]1C2,C11788785_decoy,CP3A4,Decoy,0,-8.94362,-8.05,-2.38,-7.911750410120613
C[NH+](CCC1CCOCC1)Cc1ccccc1OC[C@H](O)C[NH+](C)C1CCCCC1,C11934541_decoy,CP3A4,Decoy,0,-8.70149,-8.35,-4.62,-7.783022303254758
COCC[NH+](Cc1c(C)nn(C)c1Cl)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1,C11951573_decoy,CP3A4,Decoy,0,-8.86346,-8.77,-3.09,-8.59559217645807
COCC[NH+](C/C=C/c1ccc(OC)cc1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1,C12090184_decoy,CP3A4,Decoy,0,-10.1668,-9.99,-2.18,-9.72134476119192
COc1ccc(/C=C/C[NH+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1,C12156010_decoy,CP3A4,Decoy,0,-9.89458,-8.64,-2.18,-7.567416605606136
Cc1oc(-c2cccs2)nc1C[NH+](CC1CC[NH+](C2CCCC2)CC1)C[C@H]1CCCO1,C12468583_decoy,CP3A4,Decoy,0,-10.7712,-8.6,-3.94,-8.237206269261959
c1ccc(-n2cccc2C[NH+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)nc1,C12305544_decoy,CP3A4,Decoy,0,-8.98233,-10.03,-1.81,-8.399989709833607
CCCn1cc(C[NH+](CC2CC[NH+](Cc3ccccc3C)CC2)C[C@H]2CCCO2)c(C)n1,C12710491_decoy,CP3A4,Decoy,0,-9.76364,-9.05,-2.68,-8.940498095874604
O=C(CCC(F)(F)F)N(CC[NH+]1CCCCC1)C[C@@H]1CCC[NH+](C2CCCC2)C1,C14951121_decoy,CP3A4,Decoy,0,-8.54977,-8.31,-2.45,-7.800675994045826
Cc1ccc([C@H](C)CC[NH+]2CCC(c3nnc(SCC[NH+]4CCCCC4)n3C)CC2)o1,C14983114_decoy,CP3A4,Decoy,0,-9.05039,-9.3,-3.0,-7.576071319802813
CCC[C@]1(C2CC[NH+](C/C=C/c3ccco3)CC2)NC(=O)N(CC[C@@H]2CCC[NH+]2C)C1=O,C14988891_decoy,CP3A4,Decoy,0,-9.25764,-9.46,-3.86,-8.471590572518755
CCCC[NH+](CCCC)CCC[NH2+]C[C@@H]1C(=O)O[C@H]2C[C@]3(C)CCCC(C)=C3C[C@H]21,C15955528_decoy,CP3A4,Decoy,0,-9.74827,-8.04,-3.9,-8.356470130137401
COc1ccc2cc(CNCCC[NH+]3C[C@@H]4C=C[C@H]3C4)c(N3CCN(c4ccc(F)cc4)CC3)[nH+]c2c1,C14888883_decoy,CP3A4,Decoy,0,-9.92996,-9.88,-2.59,-10.415159080149738
CCOC(=O)c1[nH]ncc1CN(CC[NH+]1CCCCC1)C[C@@H]1CCC[NH+](C2CCCC2)C1,C20905898_decoy,CP3A4,Decoy,0,-9.37962,-8.03,-2.77,-8.362301914867404
Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C[NH2+]CCCN2CC[NH+](C)CC2)cc1,C32750796_decoy,CP3A4,Decoy,0,-8.33441,-8.99,-3.84,-7.617807042456218
CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[NH+](Cc1ccco1)[C@H](C)CC,C34836335_decoy,CP3A4,Decoy,0,-9.08426,-9.48,-2.71,-8.671694484902229
CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[NH+](CCCc1ccccc1)C1CC1,C34836673_decoy,CP3A4,Decoy,0,-9.93949,-9.65,-3.78,-8.910013121546793
CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[NH+](CC)Cc1cccn1C,C34836728_decoy,CP3A4,Decoy,0,-8.68639,-8.61,-2.38,-7.740292948179968
CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[NH+](CC)Cc1cccc(C)n1,C34836737_decoy,CP3A4,Decoy,0,-9.11766,-8.94,-3.95,-8.397924090949129
CCC[NH+](Cc1ccsc1)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1,C34836888_decoy,CP3A4,Decoy,0,-11.0882,-9.38,-2.7,-9.602931941625226
CC[NH+]1CCN(c2cc(-c3ccccc3)nc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)n2)CC1,C35666331_decoy,CP3A4,Decoy,0,-10.9221,-8.6,-4.19,-8.670889421362435
CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[NH+](Cc1cccc(C)c1O)C(C)C,C35954654_decoy,CP3A4,Decoy,0,-10.2531,-10.43,-4.48,-9.759342226949986
Cc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[NH+](CCC(C)C)Cc1cccc(O)c1,C35954712_decoy,CP3A4,Decoy,0,-9.06746,-10.46,-1.7,-9.139319443599598
O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NCC1([NH+]2CCCCC2)CCCCC1,C22785777_decoy,CP3A4,Decoy,0,-10.3058,-9.8,-2.62,-8.087164850417745
CCOC(=O)[C@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CCN1CC[NH+](C2CCCCC2)CC1,C39030250_decoy,CP3A4,Decoy,0,-9.77619,-9.16,-3.45,-8.5878068504325
C[NH+](C)CCCN(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C(=O)[C@@H]1C=C(C2CC2)N=N1,C39359802_decoy,CP3A4,Decoy,0,-10.4366,-10.52,-3.48,-10.7195685623774
COc1cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)ccc1OCC(=O)Nc1cccc(SC)c1,C39435931_decoy,CP3A4,Decoy,0,-10.1908,-9.25,-1.11,-8.243987389317732
CCCN(CCC)c1ccc(/C=N/NC2=[NH+][C@H]3[NH+]=c4ccc(CC)cc4=C3N=N2)cc1,C39444046_decoy1,CP3A4,Decoy,0,-10.4191,-8.05,,-7.370000669034288
Cc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccccc1)Cc1ccco1)C(=O)[NH+]=2,C39710266_decoy,CP3A4,Decoy,0,-8.26446,-9.99,-4.43,-8.391323274523545
Cc1cc(C)c2c(c1)=C[C@@H]([C@H]([C@@H]1NN=NN1C(C)(C)C)[NH+](Cc1ccccc1)Cc1ccco1)C(=O)[NH+]=2,C39711055_decoy,CP3A4,Decoy,0,-8.95144,-10.19,-2.08,-8.901715704827154
CCOc1cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)ccc1OCC(=O)Nc1ccc(C#N)cc1,C39934709_decoy,CP3A4,Decoy,0,-10.3223,-8.37,-4.17,-8.089190367572296
CC[NH+](CC)CCNC(=O)c1ccc(C[NH+]2CCn3cccc3[C@@H]2c2ccccc2F)o1,C40387892_decoy,CP3A4,Decoy,0,-9.17575,-8.5,-3.34,-7.761718278417611
COc1ccc(/C=C/C[NH+](CC2CC[NH+](C3CCCC3)CC2)C[C@H]2CCCO2)cc1,C43053796_decoy,CP3A4,Decoy,0,-9.30097,-8.64,-4.33,-7.984337349837356
CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@]3(C)CCCC(C)=C3C[C@@H]21,C43742715_decoy,CP3A4,Decoy,0,-9.45791,-8.0,-2.7,-9.770994524473256
CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21,C43742722_decoy,CP3A4,Decoy,0,-9.80177,-7.84,-2.57,-10.511240487100848
CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]21,C43742782_decoy,CP3A4,Decoy,0,-9.37619,-7.74,-3.8,-9.523752400009451
Cc1ccc(S(=O)(=O)C[C@@H](C)[NH+]2CCCC[C@@H]2C)c(S(=O)(=O)C[C@H](C)[NH+]2CCCC[C@@H]2C)c1,C33775037_decoy,CP3A4,Decoy,0,-10.9035,-8.66,-2.43,-10.97998315465048
CCCN(CCC)c1ccc(/C=N/NC2=N[C@H]3[NH+]=c4ccc(CC)cc4=C3N=[NH+]2)cc1,C39444046_decoy2,CP3A4,Decoy,0,-10.4661,-8.88,,-7.493081114639971
COc1ccc(CCN2[C@H](C)[C@@H](C)[C@@H](C3[NH+]=c4ccccc4=[NH+]3)[C@H]2NC(=O)c2ccco2)cc1OC,C63279789_decoy,CP3A4,Decoy,0,-9.07897,-9.51,-3.23,-9.384441498205277
COc1ccc2c(c1)=[NH+][C@H](C(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)C=2Sc1ccccc1,C63531023_decoy,CP3A4,Decoy,0,-8.22613,-9.67,-1.07,-7.990563237850513
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H](C)[NH+]2C[C@H](O)COc2ccccc2)cc1OC,C63540925_decoy,CP3A4,Decoy,0,-9.7965,-9.76,-2.44,-8.815454294430976
O=C(COC(=O)c1ccccc1CSC1[NH+]=c2ccccc2=[NH+]1)Nc1c(F)cccc1F,C63743004_decoy,CP3A4,Decoy,0,-9.27902,4.24,-3.37,-1.6722762762003736
CCN1CCN(C(=O)[C@@H](C)[NH2+]C[C@H](C2=c3ccccc3=[NH+]C2)c2ccc(N(C)C)cc2)CC1,C64697335_decoy,CP3A4,Decoy,0,-8.48571,-9.22,-3.62,-7.971515452030668
Cc1ccc(-c2[nH+]cn(C3CCCCC3)c2-c2ccc(C(=O)NCC[C@H](C)[NH+]3CCCC3)o2)cc1,C65036861_decoy,CP3A4,Decoy,0,-9.70451,-10.12,-2.27,-9.005227026749642
CC[NH+](CC)CCCN(CC1=c2ccccc2=[NH+]C1)C(=S)Nc1cccc(SC)c1,C65315773_decoy,CP3A4,Decoy,0,-10.5815,-7.55,-3.7,-8.302073448667679
CC[NH+](CC)CCCN(CC1=c2ccccc2=[NH+]C1)C(=S)Nc1c(C)cc(C)cc1C,C65315775_decoy,CP3A4,Decoy,0,-9.49142,-8.13,-4.71,-9.382610121223168
CC[NH+](CC)CCCN(CC1=c2ccccc2=[NH+]C1)C(=S)Nc1cccc(C(F)(F)F)c1,C65315785_decoy,CP3A4,Decoy,0,-9.83009,-9.7,-2.8,-8.849900515328855
CC[NH+](CC)CCN(CC1=c2ccccc2=[NH+]C1)C(=S)Nc1cc(F)cc(F)c1,C65315794_decoy,CP3A4,Decoy,0,-9.38464,-8.11,-3.12,-7.974494121435253
C[C@H](C[NH+]1CCCCC1)SS[C@@H](C)C[NH+]1CCCCC1,C01666673_decoy,CP3A4,Decoy,0,-9.32017,-6.2,-2.42,-6.154727256999597
CC(C)(C#CCCCCC#CC(C)(C)[NH+]1CCCC1)[NH+]1CCCC1,C02268292_decoy,CP3A4,Decoy,0,-8.44233,-7.78,-1.96,-7.58954110763097
CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(C)c(C)cc12,C01729646_decoy,CP3A4,Decoy,0,-8.05445,-6.61,-3.33,-7.391910259383083
Cc1ccc(C[NH+]2CCC(C[NH+](C)C[C@H]3CC=CCC3)CC2)o1,C12431465_decoy,CP3A4,Decoy,0,-8.06883,-8.21,-1.05,-6.380186775927318
C[NH+](C)C1(C[NH2+]Cc2ccc(Br)cc2)CCCCC1,C20094498_decoy,CP3A4,Decoy,0,-7.67259,-6.96,-3.09,-6.2721663453174274
CCN(CC[NH+]1CCCCC1)C[C@@H]1CCC[NH+](C2CCCC2)C1,C22919130_decoy,CP3A4,Decoy,0,-8.11123,-6.8,-3.19,-6.727169634922105
C[C@H]([NH2+]C[C@@H]1CC[NH+](C2CC2)C1)c1c(Cl)ccc(F)c1Cl,C37649309_decoy,CP3A4,Decoy,0,-8.40873,-7.55,-1.38,-6.752474057565353
C=CCc1cc(/C=C(/C#N)[C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)cc(OCC)c1O,C39353256_decoy,CP3A4,Decoy,0,-8.66427,-8.26,-2.63,-7.378737356241474
C/C=C(\C)C[NH+](CC1CC[NH+](C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1,C39363043_decoy,CP3A4,Decoy,0,-9.35725,-9.23,-1.53,-7.990636755832748
CCOc1ccc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)c(OCC)c1,C39715374_decoy,CP3A4,Decoy,0,-7.51978,-7.02,-2.58,-6.6311528115624725
CCOc1cc(Br)c(/C=C(\C#N)[C@H]2[NH+]=c3ccc(C)cc3=[NH+]2)cc1OC,C39934837_decoy,CP3A4,Decoy,0,-9.09872,-7.39,-4.11,-7.052963462087707
C[C@@H]1CCC[C@@](C[NH2+]Cc2ccc(I)o2)([NH+](C)C)C1,C40668841_decoy,CP3A4,Decoy,0,-7.98035,-7.21,-1.63,-6.072220954433853
CC[NH+]1CCC(C[NH2+][C@@H](C)c2ccc(Br)cc2Br)CC1,C44517761_decoy,CP3A4,Decoy,0,-9.26514,-6.77,-2.06,-6.7011811683496365
CC[C@@H]([NH2+]CCCC[NH+](C)C(C)C)c1cccc(Br)c1,C45684477_decoy,CP3A4,Decoy,0,-7.427,-6.75,-4.58,-6.687134652088896
CC(C)[C@@H](C[NH+](C)C)[NH2+]C1CC(c2ccccc2Br)C1,C49197826_decoy,CP3A4,Decoy,0,-7.78306,-7.66,-1.76,-6.680578517717151
CC(C)[C@H](C[NH+](C)C)[NH2+][C@@H](C)c1ccc(F)c(Br)c1,C49198903_decoy,CP3A4,Decoy,0,-6.85078,-6.89,-2.4,-5.658708316007825
Clc1ccc([C@H]([NH2+]CC[NH+]2CCCCC2)c2ccco2)s1,C49574963_decoy,CP3A4,Decoy,0,-8.37969,-7.18,-3.34,-6.6675969692290815
C[NH+](Cc1[nH+]cc(-c2ccccc2)o1)C(c1ccccc1)c1ccccc1,C36834425_decoy,CP3A4,Decoy,0,-7.99509,-9.52,-3.2,-7.502426143008865
CC(C)CC[C@@]1(CC[NH2+]C2CC[NH+](C)CC2)CCO[C@H](C(C)C)C1,C08992493_decoy,CP3A4,Decoy,0,-8.1848,-7.39,-2.3,-6.779188700772189
C[NH+](CC[NH2+]Cc1cc(Br)cs1)C1CCCCC1,C49918459_decoy,CP3A4,Decoy,0,-9.0581,-5.82,-1.87,-6.090538484555919
C[C@H]([NH2+]CC[C@@H]1CCCC[NH+]1C)c1cccc(Br)c1,C52205687_decoy,CP3A4,Decoy,0,-7.46791,-7.18,-1.39,-6.185256362900282
CCC[NH2+]C[C@H](C(C)C)[NH+](C)Cc1ccc(Br)cc1,C52371701_decoy,CP3A4,Decoy,0,-7.11039,-5.58,-2.49,-5.467875975698613
CC(C)[NH2+]CCC[C@H](C)[NH+](C)Cc1ccc(Br)cc1,C52371809_decoy,CP3A4,Decoy,0,-6.92841,-6.24,-3.25,-5.862412086462273
CCC[NH2+]Cc1oc(C[NH+](C)Cc2ccc(Cl)s2)cc1C,C52509286_decoy,CP3A4,Decoy,0,-7.70407,-5.64,-3.28,-6.186447547579784
Cc1cc(C[NH+](C)Cc2ccc(Cl)s2)oc1C[NH2+]C(C)C,C52509288_decoy,CP3A4,Decoy,0,-7.52313,-6.17,-1.89,-5.851688049260503
CC(C)[NH2+]CCC[C@@H](C)[NH+](C)Cc1cccc(Br)c1,C52545184_decoy,CP3A4,Decoy,0,-6.68818,-5.74,-4.16,-5.452086705313637
CC(C)[NH2+]C[C@@H]1CCCC[NH+]1Cc1ccc(Br)cc1,C53651642_decoy,CP3A4,Decoy,0,-7.36135,-6.09,-1.31,-6.652755131727136
CC(C)[C@@H](C[NH2+][C@@H](C)c1cccc(Br)c1)[NH+]1CCCC1,C20200678_decoy,CP3A4,Decoy,0,-7.41898,-7.23,-1.89,-6.156946430288489
CC(C)[C@@H](C[NH2+][C@H](C)c1cccc(Br)c1)[NH+]1CCCC1,C20200682_decoy,CP3A4,Decoy,0,-7.79619,-6.99,-2.71,-6.303835759811872
C[C@@H](C[NH2+][C@@H]1CCc2cc(Br)ccc21)C[NH+]1CCCC1,C62079116_decoy,CP3A4,Decoy,0,-8.68301,-6.72,-1.22,-6.067605647076503
C=CC[NH+](CC=C)[C@H](CN1CC[NH2+]CC1)c1ccc(C(C)C)cc1,C62269096_decoy,CP3A4,Decoy,0,-8.08902,-7.21,-1.64,-6.933720400298097
CC(C)c1ccc(/C=N/NC(=O)CSC2[NH+]=c3ccccc3=[NH+]2)cc1,C63151153_decoy,CP3A4,Decoy,0,-8.38428,-10.14,-2.41,-6.992730437814518
O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N/N=C/c1cccc(Cl)c1Cl,C63151166_decoy,CP3A4,Decoy,0,-8.52432,4.35,-5.24,-1.4020612669172052
COc1ccc2c(c1)=[NH+][C@@H](SCC(=O)c1ccc(Br)cc1)[NH+]=2,C63229185_decoy,CP3A4,Decoy,0,-7.81612,-8.07,-1.27,-6.644349340009882
CCOc1ccc2c(c1)=[NH+][C@@H](SCc1ccccc1Cl)[NH+]=2,C63354437_decoy,CP3A4,Decoy,0,-7.71786,-8.43,-4.06,-7.469700560004128
N#C/C(=C\c1ccc(SCc2ccc(Cl)cc2)o1)C1[NH+]=c2ccccc2=[NH+]1,C63490360_decoy,CP3A4,Decoy,0,-8.67224,-9.16,-3.43,-8.457946974443413
CCOc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(C)cc1)[NH+]=2,C63546712_decoy,CP3A4,Decoy,0,-7.82127,-7.55,-1.6,-5.876144164437116
COc1ccc2c(c1)=[NH+][C@H](SCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[NH+]=2,C63558052_decoy,CP3A4,Decoy,0,-8.58252,-8.93,-1.33,-7.885848679814332
CC[C@H](S[C@@H]1[NH+]=c2cccnc2=[NH+]1)C(=O)Nc1ccc(C(C)C)cc1,C63558075_decoy,CP3A4,Decoy,0,-7.02474,-8.36,-2.18,-6.516791761110316
CCc1ccccc1NC(=O)[C@@H](CC)S[C@H]1[NH+]=c2cccnc2=[NH+]1,C63558119_decoy,CP3A4,Decoy,0,-6.44951,-7.6,-2.3,-7.652505375425283
Cc1ccc(C)c(OCC(=O)Nc2ccccc2C2[NH+]=c3ccccc3=[NH+]2)c1,C63749881_decoy,CP3A4,Decoy,0,-8.31304,-10.92,-4.59,-8.18785202206168
CC(C)c1ccc(NC(=O)CCc2ccc3c(c2)=[NH+][C@H](C)[NH+]=3)cc1,C63753221_decoy,CP3A4,Decoy,0,-7.31668,-8.41,-2.15,-6.827279376502096
CC(/C=N/NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1)=C\c1ccccc1,C63867182_decoy,CP3A4,Decoy,0,-7.36481,-8.03,-1.66,-7.18420049727119
C[C@@H](Cc1cccnc1)[NH2+]Cc1ccc2c(c1)=C1CCCC[C@H]1[NH+]=2,C64103063_decoy,CP3A4,Decoy,0,-7.74243,-9.77,-2.39,-8.791481144005973
O=C(CCSc1ccccc1)Nc1ccccc1C1[NH+]=c2ccccc2=[NH+]1,C64370316_decoy,CP3A4,Decoy,0,-8.37062,-9.43,-2.14,-7.875536607563976
CCC[C@H]1[NH+]=c2ccc(CCC(=O)Nc3ccc(C)cc3C)cc2=[NH+]1,C65112929_decoy,CP3A4,Decoy,0,-7.55463,-9.53,-2.94,-7.355547430261181
CCC[C@H]1[NH+]=c2ccc(CCC(=O)Nc3ccc(C)cc3)cc2=[NH+]1,C65112989_decoy,CP3A4,Decoy,0,-7.39681,-9.18,-1.84,-6.901873052716519
CC1=C(CN(C[C@@H]2[NH+]=c3ccc(C)c(C)c3=[NH+]2)C(C)C)[C@@H](C)N(C)N1,C65455973_decoy,CP3A4,Decoy,0,-8.15748,-7.68,-2.04,-7.031461626421008
Cc1cc(C)c(CCNC(=O)C[NH+]2CCC[C@H]2C[NH+]2CCCC2)c(C)c1,C66537145_decoy,CP3A4,Decoy,0,-8.65925,-7.89,-1.75,-7.130450337460196
CCCC[NH+](C)CC1CC[NH+]([C@@H](C)c2nc(C(C)C)no2)CC1,C66960604_decoy,CP3A4,Decoy,0,-8.38976,-6.94,-3.38,-6.2424571948345
CCCCN1C(=O)C2=C(CCCC2)[C@H]1[NH2+][C@@H]1CCC[C@H](C)[C@@H]1C,C09762093_decoy,CP3A4,Decoy,0,-7.91324,-8.62,-0.97,-6.806969007178365
CCc1ccc2c(C[NH2+][C@H]3CCC[C@H](C)[C@@H]3C)cc(=O)oc2c1,C18938252_decoy,CP3A4,Decoy,0,-8.0038,-9.34,-0.89,-6.932596568417181
COc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2[NH2+]C[C@@H]2CCOC2)cc1,C19557587_decoy,CP3A4,Decoy,0,-8.38973,-7.44,-1.26,-6.680416804248959
N#C[C@H](c1ccc(SC(F)(F)F)cc1)N1CC[NH2+]CC1,C21519078_decoy,CP3A4,Decoy,0,-6.41405,-7.57,-4.48,-5.313173579300829
COc1cccc2cc([C@H](C)[NH2+][C@@H](C)c3cccs3)oc12,C21803234_decoy,CP3A4,Decoy,0,-7.04109,-7.01,-3.05,-5.260679575149741
Cc1n[nH+]c(N[C@H](C)c2ccc(Cl)s2)c2ccccc12,C25572197_decoy,CP3A4,Decoy,0,-8.02775,-8.25,-2.88,-6.096767438654273
C[C@H]([NH2+]Cc1ccc([C@@H]2C[C@@H]2C)o1)c1cc2ccccc2o1,C28309510_decoy,CP3A4,Decoy,0,-6.96699,-7.46,-2.95,-6.204464569433888
Cc1ccc(Oc2ccc([C@H]3C[NH2+]C(C)(C)CO3)cc2)c(C)c1,C32225984_decoy,CP3A4,Decoy,0,-7.26325,-8.11,-2.17,-5.965254220950575
CC[C@H]1CSC(Nc2ccc(Oc3ccccc3)cc2)=[NH+]1,C35082632_decoy,CP3A4,Decoy,0,-7.20035,-7.35,-5.25,-5.932408584565065
CCC[NH2+][C@@H](c1cc2c(cc1Cl)OCCCO2)[C@H]1C[C@@H]1C,C35584677_decoy,CP3A4,Decoy,0,-7.84957,-6.5,-1.69,-6.034385253655777
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CC(C)(C)N1CCOCC1,C36664767_decoy,CP3A4,Decoy,0,-7.46788,-6.35,-1.58,-7.297992966391773
COc1cc(Cl)c(C)cc1N[C@H]1C[C@@H](C)[NH+](C)C[C@@H]1C,C36907582_decoy,CP3A4,Decoy,0,-7.37118,-6.06,-3.14,-5.460785867119087
CSc1nc2ccc(N[C@H]3C[C@H](C)[NH+](C)C[C@H]3C)cc2s1,C36956386_decoy,CP3A4,Decoy,0,-7.43721,-7.71,-2.14,-4.935255463449368
C[C@H](Nc1ccc(N2CCCCC2)[nH+]c1)c1ccc(Cl)s1,C36988611_decoy,CP3A4,Decoy,0,-8.70459,-7.3,-3.19,-6.37132278944428
C[C@H](Nc1ccc(Cl)c2ncccc12)C1CC[NH+](C)CC1,C37101479_decoy,CP3A4,Decoy,0,-7.64714,-6.46,-2.78,-5.417543664561621
C[C@@H]1C[NH+](C)[C@H](C)C[C@H]1Nc1cccc(Cl)c1N(C)C,C37127316_decoy,CP3A4,Decoy,0,-7.3014,-6.59,-5.0,-5.520758975783207
C[C@@H](Nc1ccc[nH+]c1N(C)C)c1cc(F)c(Cl)cc1Cl,C37294373_decoy,CP3A4,Decoy,0,-7.07749,-7.73,-2.65,-5.688025937796478
CC(C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCCCCCC1,C38712527_decoy,CP3A4,Decoy,0,-6.9525,-7.37,-1.64,-6.0092339026138575
CCc1ccccc1NC[C@H]1C=c2c(C)ccc(C)c2=[NH+]C1=O,C38788313_decoy,CP3A4,Decoy,0,-7.56991,-9.24,-2.31,-7.010455670425436
Cc1ccc(NC[C@H]2C=c3cc(C)c(Cl)cc3=[NH+]C2=O)cc1C,C38788418_decoy,CP3A4,Decoy,0,-7.84895,-8.41,-1.92,-6.366068260408737
C[NH2+][C@H]1CC(C)(C)Cc2nc(-c3ccc(OC)cc3)sc21,C50331264_decoy,CP3A4,Decoy,0,-8.10801,-7.33,-4.39,-5.960042283167732
CC[NH2+]Cc1nc(N(C)[C@@H]2CCCC[C@@H]2C)ccc1Cl,C51493711_decoy,CP3A4,Decoy,0,-7.50241,-6.56,-4.53,-6.304657434754555
CCC[NH2+][C@@H]1CC[C@@H](C(C)C)C[C@@H]1N1C[C@H](C)OC[C@@H]1C,C54555012_decoy,CP3A4,Decoy,0,-7.11924,-7.74,-1.18,-6.164294765142149
CC[NH2+][C@H]1CC[C@@H](C(C)C)C[C@H]1N1C[C@@H](C)OC[C@@H]1CC,C54555337_decoy,CP3A4,Decoy,0,-7.36952,-8.0,-1.5,-6.395600307775145
C[NH2+][C@@H]1CC[C@H](C(C)C)C[C@H]1N1CCO[C@H]2CCCC[C@@H]21,C54555695_decoy,CP3A4,Decoy,0,-7.62615,-7.54,-0.68,-6.8816709115654655
CC[NH2+][C@@H]1CC[C@H](C(C)C)C[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1,C54559547_decoy,CP3A4,Decoy,0,-7.62272,-7.04,-2.13,-7.022491814689319
CC[NH2+][C@@H]1CC[C@H](C(C)C)C[C@@H]1CN1CCOCC1(C)C,C54560355_decoy,CP3A4,Decoy,0,-7.36388,-6.25,-1.73,-7.353920966261505
Cc1cc(C[NH2+]C(C)C)nc(Cc2ccc(Cl)c(Cl)c2)n1,C54831642_decoy,CP3A4,Decoy,0,-8.07919,-6.6,-4.28,-6.301139637427674
CCC[NH2+][C@@H]1CCCc2nc(N(C)C3CCCCC3)sc21,C54899440_decoy,CP3A4,Decoy,0,-8.90437,-7.01,-2.12,-6.675559933419714
CCC[NH2+][C@@H]1CCCc2nc(N3CCCCCCC3)sc21,C54901960_decoy,CP3A4,Decoy,0,-7.6697,-7.41,-0.88,-7.061840237713537
CCCN(c1nc2c(s1)[C@@H]([NH2+]C)CC(C)(C)C2)C(C)C,C54902762_decoy,CP3A4,Decoy,0,-7.20565,-6.29,-2.04,-5.90708640673909
CCC[NH2+][C@H]1CCCc2nc(N3CC[C@H](C)C[C@@H]3C)sc21,C54905349_decoy,CP3A4,Decoy,0,-8.77061,-6.69,-6.14,-6.578695578104797
C[NH2+][C@@H]1CC(C)(C)Cc2nc(N(C)CC(C)(C)C)sc21,C54908650_decoy,CP3A4,Decoy,0,-7.50859,-6.22,-2.21,-5.925257365934478
CC[NH2+]Cc1sc(N2CCC(C)CC2)nc1C(C)(C)C,C54995112_decoy,CP3A4,Decoy,0,-7.93418,-5.97,-1.54,-5.891774143791715
CC[NH2+]Cc1sc(N2CCCC[C@@H]2C)nc1C(C)(C)C,C54995303_decoy,CP3A4,Decoy,0,-7.93743,-5.69,-1.27,-5.954965811861822
CC[NH2+]Cc1sc(N2CCC[C@H](C)C2)nc1C(C)(C)C,C54995582_decoy,CP3A4,Decoy,0,-7.87533,-5.98,-1.94,-6.306281179211968
CC(C)[NH2+]Cc1sc(N2CCCCCC2)nc1C(C)(C)C,C54995647_decoy,CP3A4,Decoy,0,-7.87343,-7.33,-4.62,-6.463794769227871
CC[C@H]1CCCN(c2nc(C(C)(C)C)c(C[NH2+]C)s2)C1,C54997587_decoy,CP3A4,Decoy,0,-7.90725,-6.54,-3.52,-5.524491788587167
Cc1nc(N(C)C2CCCCCC2)sc1C[NH2+]C(C)(C)C,C54997953_decoy,CP3A4,Decoy,0,-7.69989,-6.5,-1.02,-6.010900084944916
CC[NH2+]Cc1sc(N2CC[C@@H](C)C[C@@H]2C)nc1C(C)(C)C,C54998198_decoy,CP3A4,Decoy,0,-8.18415,-7.72,-2.11,-5.86688100939758
CC(C)[NH2+]Cc1sc(N2CC[C@@H](C)C2)nc1C(C)(C)C,C54998439_decoy,CP3A4,Decoy,0,-7.74986,-6.03,-3.19,-6.180767023138635
Cc1cc2nc(C(C)(C)C)n(CC3CC[NH2+]CC3)c2cc1C,C57865540_decoy,CP3A4,Decoy,0,-7.61499,-7.96,-0.43,-6.325973415358023
Cc1cc2nc(CC(C)C)n(CC[C@H]3CCCC[NH2+]3)c2cc1C,C57866637_decoy,CP3A4,Decoy,0,-8.08437,-7.71,-2.39,-6.824834847576209
CC(C)(C)c1nc2cc(F)c(F)cc2n1CC[C@@H]1CCCC[NH2+]1,C57866750_decoy,CP3A4,Decoy,0,-7.3618,-7.52,-0.74,-7.014701843612536
C[NH2+][C@H](C)c1ccc(N(C)c2cccc(OC)c2)c(Cl)c1,C61698082_decoy,CP3A4,Decoy,0,-7.06344,-7.44,-1.58,-5.875456431624185
CCC[NH2+][C@@H]1CC[C@H](C(C)C)C[C@@H]1N1CCCO[C@H](C)C1,C61916969_decoy,CP3A4,Decoy,0,-7.55091,-7.88,-1.03,-6.392392824567058
CC[NH2+][C@H]1CC[C@H](C(C)C)C[C@@H]1CN1CCCO[C@H](C)C1,C61934344_decoy,CP3A4,Decoy,0,-7.78725,-8.37,-1.83,-6.774629837236056
Cc1ccccc1-c1nc2ccc(O[C@@H]3CC[NH2+]C3)cc2s1,C62200066_decoy,CP3A4,Decoy,0,-7.67107,-7.34,-1.01,-5.914117084702806
CCCn1c([C@@]2(CCC)CC[NH2+]C2)nc2cccc(Cl)c21,C62915138_decoy,CP3A4,Decoy,0,-7.89739,-7.29,-3.8,-5.951973118730873
O=C(NCCC1=CCCCC1)[C@H]1CCCC2=c3ccccc3=[NH+][C@H]21,C63745877_decoy,CP3A4,Decoy,0,-7.92773,-8.92,-1.59,-7.345632930672175
Cc1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1C,C04138185_decoy,CP3A4,Decoy,0,-8.63289,-9.71,-3.84,-7.397245487011285
S=C(Nc1ccccc1)NC1c2ccccc2Oc2ccccc21,C00307307_decoy,CP3A4,Decoy,0,-7.66945,-10.15,-2.44,-7.038379588232081
O=C1/C(=C/c2ccc(O)cc2)CC[C@@H]1CNc1ccc(Cl)cc1,C00018157_decoy,CP3A4,Decoy,0,-8.92137,-9.51,-3.48,-6.615786600416143
Cc1ccc(N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1,C07223303_decoy,CP3A4,Decoy,0,-7.11941,-7.47,-3.35,-5.534742619008483
COc1cccc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)c1O,C14459532_decoy,CP3A4,Decoy,0,-9.03727,-8.39,-1.66,-6.340134401516711
CCN(CC)c1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@@H]32)cc1,C14461528_decoy,CP3A4,Decoy,0,-8.25734,-8.66,-1.42,-8.376091878909408
CCOc1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@H]32)cc1,C14480584_decoy,CP3A4,Decoy,0,-7.93724,-7.37,-0.84,-6.519900768193454
O=C(CNc1cccc2c1CCCC2)Nc1cccc(F)c1,C15123190_decoy,CP3A4,Decoy,0,-6.99449,-7.68,-2.1,-6.749161465580521
O=C1/C(=C\c2ccc(O)cc2)CC[C@@H]1CNc1ccc(Cl)cc1,C16957535_decoy,CP3A4,Decoy,0,-8.40412,-8.3,-1.9,-6.178831174167667
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1,C01642513_decoy,CP3A4,Decoy,0,-7.09484,-9.06,-3.68,-6.547112257709885
Cc1ccc(O)c(C(=O)Nc2ccc(Br)cc2F)c1,C19806547_decoy,CP3A4,Decoy,0,-7.24247,-7.18,-3.2,-5.200988641466728
COc1ccc(O)c([C@H](C)Nc2ccccc2Br)c1,C19922760_decoy,CP3A4,Decoy,0,-6.73528,-6.55,-2.79,-5.481575709906992
Cc1ccc(C(C)(C)C)c(Oc2cc(C(N)=S)ccn2)c1,C20523701_decoy,CP3A4,Decoy,0,-8.68559,-6.99,-1.83,-6.760609940231858
CCOc1ccccc1N[C@@H]1C[C@H](C)c2c(C)ccc(O)c21,C20543086_decoy,CP3A4,Decoy,0,-7.13123,-7.5,-2.73,-5.422614884884193
COc1ccc([C@H]2Nc3c(O)ccc(C)c3[C@H]3C=CC[C@H]32)cc1,C20678394_decoy,CP3A4,Decoy,0,-7.93049,-8.06,-1.26,-6.408904620228513
CCN(CC)c1ccc([C@@H]2Nc3c(O)cccc3[C@@H]3C=CC[C@H]32)cc1,C20696887_decoy,CP3A4,Decoy,0,-8.92039,-9.13,-3.26,-7.070979657039604
CCOc1cccc2c1N[C@H](c1ccccc1O)[C@@H]1CC=C[C@@H]21,C20707086_decoy,CP3A4,Decoy,0,-7.8782,-8.37,-2.49,-6.766719002936391
COC(=O)c1c(N)sc(C)c1-c1ccc2c(c1)CCCC2,C31861838_decoy,CP3A4,Decoy,0,-8.40167,-7.31,-1.52,-7.037806272032271
C[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1ccc(Cl)s1,C33192537_decoy,CP3A4,Decoy,0,-8.01225,-7.01,-3.9,-5.096565389126339
CCC[C@@H](C)c1noc(N)c1-c1ccc(Br)cc1,C36936672_decoy,CP3A4,Decoy,0,-7.20201,-6.56,-1.73,-6.401653191892521
COC(=O)c1sc(-c2cc3c(s2)CCCCC3)cc1N,C37337673_decoy,CP3A4,Decoy,0,-8.07417,-6.7,-0.89,-5.861594692309475
O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1,C00171417_decoy,CP3A4,Decoy,0,-8.15489,-9.22,-1.06,-6.0030257191305445
Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O,C00092366_decoy,CP3A4,Decoy,0,-6.57001,-8.7,-4.47,-5.962406236219032
Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c2c1CCCC2,C00521114_decoy,CP3A4,Decoy,0,-8.97388,-8.68,-1.69,-6.806439597992755
CSc1ccccc1NC(=O)Nc1cccc2ccccc12,C15933785_decoy,CP3A4,Decoy,0,-7.74398,-7.55,-3.68,-6.261739861412921
C[C@H](Nc1c(Cl)cc(Br)cc1Cl)c1cc[nH]n1,C37907039_decoy,CP3A4,Decoy,0,-7.8858,-7.26,-2.36,-5.9854866195815815
CC(C)NC(=O)[C@H](C)Nc1cc(Cl)c(Cl)cc1Cl,C20420191_decoy,CP3A4,Decoy,0,-7.77789,-5.49,-2.76,-5.911503637079816
Cc1cccc([C@@H](Br)c2ccc3[nH]c(=O)[nH]c3c2)c1C,C40282436_decoy,CP3A4,Decoy,0,-7.61445,-8.81,-2.24,-5.994008101998472
Nc1cc(C(=O)OCc2ccc(Br)cc2)ccc1F,C41097487_decoy,CP3A4,Decoy,0,-7.95597,-7.44,-1.99,-6.821581106229769
Cc1sc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1N,C41101384_decoy,CP3A4,Decoy,0,-8.12642,-7.16,-3.03,-5.959541418164377
CCc1ccc([C@H](C)Nc2cc3c(cc2Cl)NC(=O)C3)s1,C41203955_decoy,CP3A4,Decoy,0,-7.45742,-7.06,-3.03,-5.580256122399914
Cc1ccc(Oc2nc3c(cc2C(N)=S)CCC3)c(C)c1,C43409168_decoy,CP3A4,Decoy,0,-7.22903,-7.72,-1.69,-5.604713469336702
Cc1ccc(F)c(NC(=O)NCCc2ccc(Cl)s2)c1,C47707553_decoy,CP3A4,Decoy,0,-9.12331,-7.43,-4.26,-6.074769879727172
Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccc(O)cc1,C47895236_decoy,CP3A4,Decoy,0,-8.52313,-7.29,-1.83,-6.484261255747371
CCC(CC)NC(=O)Nc1ccc(C)cc1Br,C48290199_decoy,CP3A4,Decoy,0,-6.97524,-6.04,-1.9,-5.403254307480882
Cc1ccccc1[C@@H](C)NC(=O)Nc1ccc(Br)cc1,C48465937_decoy,CP3A4,Decoy,0,-7.73194,-6.69,-1.87,-6.2282036921460175
Cc1ccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)c(Br)c1,C49255681_decoy,CP3A4,Decoy,0,-7.69735,-6.84,-1.94,-6.448965081755703
COc1ccc(Br)cc1N[C@@H]1CCCCC[C@H]1O,C49566536_decoy,CP3A4,Decoy,0,-7.79198,-7.52,-1.43,-5.532126716698277
COc1ccc(N(C)c2ccc(Cl)cc2C(N)=S)cc1,C52859084_decoy,CP3A4,Decoy,0,-7.06137,-7.42,-1.93,-5.647344976511931
CC(C)(C)c1nc(N)sc1Cc1ccc2ncccc2c1,C54108487_decoy,CP3A4,Decoy,0,-7.95678,-8.09,-2.73,-6.411729814372115
Cc1ccccc1NC(=O)N[C@H](C)c1ccc(F)c(Cl)c1,C56519858_decoy,CP3A4,Decoy,0,-7.24582,-8.16,-4.1,-5.737732074670438
CCC1(CC)CN(Cc2ccc(C)cc2)c2ccc(N)cc2O1,C58004783_decoy,CP3A4,Decoy,0,-7.49439,-8.3,-1.73,-6.906293276039201
Cc1ccc(NC(=O)N[C@H](C)c2ccc(F)cc2F)c(C)c1,C43143388_decoy,CP3A4,Decoy,0,-7.21849,-8.77,-3.68,-6.399871751090541
Cc1cc(C)c2c(c1)NC(=O)[C@@H]2Nc1ccc(Cl)cc1C,C42100813_decoy,CP3A4,Decoy,0,-7.41124,-7.49,-3.01,-5.35885583394884
CCc1ccc2c(c1)[C@H](Nc1ccc(C)c(Cl)c1)C(=O)N2,C42103446_decoy,CP3A4,Decoy,0,-8.79149,-7.69,-1.8,-6.564441691122342
O=C(Nc1cc(F)c(F)cc1F)c1cc(Cl)ccc1O,C61094620_decoy,CP3A4,Decoy,0,-6.92375,-7.14,-2.4,-4.941976741329479
COc1ccc(N(C)c2cc(Cl)ccc2C(N)=S)cc1,C62788486_decoy,CP3A4,Decoy,0,-8.04475,-7.7,-3.96,-6.306169870406028
Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)c(C)cc1N,C62997985_decoy,CP3A4,Decoy,0,-6.54266,-7.27,-2.74,-5.585358671183655
O=C(NCc1cc2ccccc2[nH]1)c1sccc1-c1ccccc1,C58901272_decoy,CP3A4,Decoy,0,-7.48898,-9.07,-4.08,-7.004622961180496
CC(C)(C)c1cc(N)c(OC[C@@H]2CCCO2)c(Br)c1,C66141145_decoy,CP3A4,Decoy,0,-7.86684,-6.1,-2.45,-5.285411250870478
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,C03978066_decoy,CP3A4,Decoy,0,-9.72356,-9.89,-3.25,-8.536145123593908
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,C03978068_decoy,CP3A4,Decoy,0,-10.2893,-10.04,-3.93,-9.808070906848403
CC[C@@]1(O)C[C@@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,C03978069_decoy,CP3A4,Decoy,0,-10.363,-8.08,-3.11,-8.09856657085029
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,C04293361_decoy,CP3A4,Decoy,0,-9.84189,-9.65,-3.68,-8.373747584469
CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1,C06718665_decoy,CP3A4,Decoy,0,-10.9293,-8.6,-4.27,-6.819341251001566
Nc1nonc1-n1nnc(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)c1C[NH+]1CCCCC1,C02276623_decoy,CP3A4,Decoy,0,-10.1927,-11.06,-4.29,-10.763059278410068
COc1ccc(CCN2C(=O)[C@@H]3[C@H](CCC(N)=O)[NH2+][C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1OC,C08790133_decoy,CP3A4,Decoy,0,-10.839,-10.71,-3.0,-9.460727503267464
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1C[NH+]1CCOCC1,C02330865_decoy,CP3A4,Decoy,0,-8.98012,-8.7,-5.06,-8.279924904900602
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,C09683253_decoy,CP3A4,Decoy,0,-10.6788,-9.82,-3.28,-10.499057903356908
Cc1c(NS(=O)(=O)c2cccc(NC(=O)CC[NH2+]Cc3ccco3)c2)c(=O)n(-c2ccccc2)n1C,C12625575_decoy,CP3A4,Decoy,0,-9.54792,-9.97,-3.44,-8.093003586518043
C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,C14328557_decoy,CP3A4,Decoy,0,-10.0385,-9.41,-2.26,-9.324080113520386
CCOc1cc(C(=O)NCC(=O)N2CCC3(CC2)[NH2+]CCc2[nH]cnc23)cc(OCC)c1OCC,C09410247_decoy,CP3A4,Decoy,0,-9.88467,-8.71,-2.6,-9.64860823323809
COc1cc([C@H]2[NH+]=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)ccc1OCc1c(C)noc1C,C19354145_decoy,CP3A4,Decoy,0,-10.7881,24.28,-2.88,5.83693761642055
CCOc1cc([C@H]2[NH+]=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)ccc1OCc1cccs1,C19354148_decoy,CP3A4,Decoy,0,-11.5235,-8.74,-3.6,-8.79411678486022
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccco4)n3)cc2)CC1,C20832927_decoy,CP3A4,Decoy,0,-10.4122,-8.55,-2.61,-7.522070963883727
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cccs4)n3)cc2)CC1,C20834239_decoy,CP3A4,Decoy,0,-10.1622,-8.99,-2.34,-7.467459088947821
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CSc2nnc(-c3ccc(C)cc3)n2N)CC1,C25510896_decoy,CP3A4,Decoy,0,-9.38018,-11.17,-2.89,-8.680291644829378
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCC[C@H]1C)c1ccc(-c2ccccc2)cc1,C25783619_decoy,CP3A4,Decoy,0,-9.8015,-12.04,-2.86,-9.679229001348226
C[C@H](c1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C,C32391454_decoy,CP3A4,Decoy,0,-9.12625,-9.16,-1.65,-7.277549323484943
CC1(C)Cc2c(sc3nc(SCC(N)=O)nc(N4CC[NH+](CC(=O)NC5CCCCC5)CC4)c23)CO1,C34750169_decoy,CP3A4,Decoy,0,-12.3918,-9.42,-2.48,-9.621934149947023
CC1(C)Cc2c(sc3nc(SCC(=O)NC4CCCCC4)nc(N4CC[NH+](CC(N)=O)CC4)c23)CO1,C34750226_decoy,CP3A4,Decoy,0,-11.1546,-9.05,-2.11,-8.70416019696627
NS(=O)(=O)c1ccc(N2CC[NH+](Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)c([N+](=O)[O-])c1,C12547106_decoy,CP3A4,Decoy,0,-9.48179,22.73,-2.05,5.255177730789677
COc1cc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH+]c[nH]c23)cc(OC)c1OC,C13570713_decoy,CP3A4,Decoy,0,-12.0742,-8.58,-2.9,-9.570973419642462
Cc1ccc(SC[C@@H]2[C@@H](C(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N=NN2c2nonc2N)cc1,C38688824_decoy,CP3A4,Decoy,0,-7.17595,-10.49,-1.89,-7.79407257236267
Cc1cc(=O)oc2c(OCC(=O)N3C[C@@H](C(=O)N[C@H](C)CCCC(C)(C)O)C4(CC[NH2+]CC4)C3)cccc12,C39631968_decoy,CP3A4,Decoy,0,-11.3256,-9.36,-2.65,-9.650372353797296
Cc1nn(C)c2ncc(C(=O)N3C[C@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C4(CC[NH2+]CC4)C3)c(Cl)c12,C39632076_decoy,CP3A4,Decoy,0,-10.3837,-9.53,-3.93,-8.394269077735206
Cc1nn(C)c2ncc(C(=O)N3C[C@@H](C(=O)NCCNc4ccccc4)C4(CC[NH2+]CC4)C3)c(Cl)c12,C39655691_decoy,CP3A4,Decoy,0,-10.2237,-10.43,-2.75,-9.921671137138274
O=C(NCc1nc2ccccc2c(=O)[nH]1)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)CC12CC[NH2+]CC2,C39676343_decoy,CP3A4,Decoy,0,-10.1862,-11.69,-2.98,-9.536532109905767
CC(C)[C@H](NC(=O)[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C,C39685851_decoy,CP3A4,Decoy,0,-10.1535,-9.25,-3.24,-9.394153417970577
COc1ccc([C@@H]2NN[C@H](SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N2c2ccccc2)cc1OC,C39923395_decoy,CP3A4,Decoy,0,-10.1592,-10.47,-4.36,-9.172488460381883
COc1ccc([C@@H]2NN[C@@H](SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N2c2ccccc2)cc1OC,C39923397_decoy,CP3A4,Decoy,0,-10.7995,-10.44,-3.16,-10.8475548638934
CCN(CC)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2C[NH+]2CCCC[C@H]2C)cc1,C39948775_decoy,CP3A4,Decoy,0,-9.50961,-8.96,-3.39,-8.28298178548704
COc1ccc2ccccc2c1/C=N\NC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCC[C@@H]1C,C39948788_decoy,CP3A4,Decoy,0,-9.34453,-10.21,-3.18,-9.09900479819357
C[C@@H]1CCCC[NH+]1Cc1c(C(=O)N/N=C\c2ccc(Br)s2)nnn1-c1nonc1N,C33923904_decoy,CP3A4,Decoy,0,-9.42857,-8.63,-2.56,-7.954258137383167
Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(C(=O)c4c(C)noc4-c4cc(C)on4)CC34CC[NH2+]CC4)c2c1,C44707844_decoy,CP3A4,Decoy,0,-9.62934,-10.78,-1.47,-9.242309253083915
Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CN(C(=O)c4c(C)noc4-c4cc(C)on4)CC34CC[NH2+]CC4)c2c1,C44707847_decoy,CP3A4,Decoy,0,-9.81086,-10.07,-2.0,-8.55484615797351
Cc1cc(-c2onc(C)c2C(=O)N2C[C@@H](C(=O)NCc3cc4ccccc4[nH]3)C3(CC[NH2+]CC3)C2)no1,C44713568_decoy,CP3A4,Decoy,0,-10.4191,-10.95,-1.64,-9.714067114310378
Cc1cc(-c2onc(C)c2C(=O)N2C[C@H](C(=O)NCCc3c(C)[nH]c4ccccc34)C3(CC[NH2+]CC3)C2)no1,C44713587_decoy,CP3A4,Decoy,0,-9.84523,-11.59,-2.28,-10.468645407429934
CC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3c(C)[nH]c4ccc(C#N)cc34)C3(CC[NH2+]CC3)C2)CC1,C44714540_decoy,CP3A4,Decoy,0,-10.7488,-10.5,-3.84,-9.48315583932683
COc1cc(C(=O)N2C[C@H](C(=O)N[C@H](C)c3nc4ccc(C)cc4[nH]3)C3(CC[NH2+]CC3)C2)cc(OC)c1OC,C44737222_decoy,CP3A4,Decoy,0,-11.1844,-9.71,-2.16,-8.913847154113936
Cc1ccc2nc([C@@H](C)NC(=O)[C@@H]3CN(C(=O)c4ccc(N5CCOCC5)nc4)CC34CC[NH2+]CC4)[nH]c2c1,C39695830_decoy,CP3A4,Decoy,0,-10.8258,-6.26,-1.21,-7.182546180486188
Cc1ccc2nc([C@H](C)NC(=O)[C@@H]3CN(C(=O)c4c(-c5ccccc5)noc4C)CC34CC[NH2+]CC4)[nH]c2c1,C39695853_decoy,CP3A4,Decoy,0,-10.7554,-12.08,-1.83,-9.761368757690668
Cc1ccc2nc([C@@H](C)NC(=O)[C@H]3CN(C(=O)c4c(-c5ccccc5)noc4C)CC34CC[NH2+]CC4)[nH]c2c1,C44737557_decoy,CP3A4,Decoy,0,-9.61233,-10.01,-2.93,-8.485794333195821
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,C59170723_decoy,CP3A4,Decoy,0,-10.1484,-10.46,-4.56,-8.221144682536865
COc1cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc(OC)c1OC,C13570712_decoy,CP3A4,Decoy,0,-10.9869,-8.36,-3.22,-8.809217131828564
CCOc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc(OCC)c1OCC,C20588491_decoy,CP3A4,Decoy,0,-9.91815,-8.6,-2.51,-8.46476393746287
CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]c[nH+]c23)cc(OCC)c1OCC,C20573674_decoy,CP3A4,Decoy,0,-10.6127,-8.64,-4.03,-8.879497754187158
NS(=O)(=O)c1ccc(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cccc3nsnc23)cc1,C39977153_decoy,CP3A4,Decoy,0,-10.2731,-9.81,-2.88,-8.028073962727428
COc1cc2c(cc1OC)C(=O)N(CC(=O)NCCC(=O)NCCC1=c3ccccc3=[NH+]C1)CN2,C63387283_decoy,CP3A4,Decoy,0,-9.28694,-9.12,-2.97,-9.989042229324452
O=C(CS[C@H]1Nc2ccccc2C(=O)N1NC(=O)CCC1=c2ccccc2=[NH+]C1)NC[C@H]1CCCO1,C63708499_decoy,CP3A4,Decoy,0,-9.39966,-9.46,-2.38,-8.438349118787242
CCOC(=O)C1CC[NH+]([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1,C06194713_decoy,CP3A4,Decoy,0,-10.0563,-9.73,-4.12,-9.052890741728795
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1,C06135155_decoy,CP3A4,Decoy,0,-8.83051,18.47,-3.43,4.159958424085911
CCSc1nnc(NC(=O)COc2coc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2=O)s1,C09286415_decoy,CP3A4,Decoy,0,-9.9147,-8.42,-2.34,-7.073007174738517
CC(C)NS(=O)(=O)c1ccc(N2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1,C09118582_decoy,CP3A4,Decoy,0,-9.17254,-9.07,-4.5,-7.664678360487504
CCOC(=O)C1CC[NH+]([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1,C09808344_decoy,CP3A4,Decoy,0,-9.22898,-8.52,-4.41,-7.880557634372909
CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,C09885578_decoy,CP3A4,Decoy,0,-8.67614,-8.52,-2.17,-8.63361593252559
CCOC(=O)[C@@]1(CC)[NH2+][C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21,C12498105_decoy,CP3A4,Decoy,0,-9.54444,-8.34,-3.49,-7.89141774720337
Cc1cccc(N2CC[NH+]([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3Cc3ccco3)CC2)c1C,C13023159_decoy,CP3A4,Decoy,0,-11.3866,-11.21,-1.28,-13.104513098527748
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)[NH+]3CCN(c4ccccc4)CC3)cc2c1,C13023256_decoy,CP3A4,Decoy,0,-10.0556,-11.06,-1.38,-9.957302464985528
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)[NH+]3CCN(c4ccc(F)cc4)CC3)cc2c1,C13023263_decoy,CP3A4,Decoy,0,-10.3524,-10.7,-2.9,-11.2447518373115
COc1ccc(C[NH+](Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1,C06300448_decoy,CP3A4,Decoy,0,-9.63479,-10.81,-2.66,-9.477262303292074
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[NH+]3CCN(C(=O)c4ccco4)CC3)cc12,C06322058_decoy,CP3A4,Decoy,0,-10.3439,-11.34,-3.41,-10.038944261723984
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCN(C(=O)c4ccco4)CC3)cc12,C06322091_decoy,CP3A4,Decoy,0,-10.5744,-9.79,-3.04,-9.213094024074516
Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12,C06443755_decoy,CP3A4,Decoy,0,-9.52779,5.32,-4.28,-1.932166586496872
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)[NH+]1CC=C(c2ccc(F)cc2)CC1)OCO3,C06445475_decoy,CP3A4,Decoy,0,-9.98152,-12.06,-2.54,-8.906556564883637
CC(C)[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1,C13500687_decoy,CP3A4,Decoy,0,-9.86579,-11.49,-3.91,-9.075459666582082
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1,C13501211_decoy,CP3A4,Decoy,0,-9.63548,-11.4,-1.68,-9.382384298332376
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)c(O)nc2cc1OC,C08586289_decoy,CP3A4,Decoy,0,-9.1028,-10.3,-2.91,-8.99437373887836
O=C(C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1)NCc1ccccc1,C14325489_decoy,CP3A4,Decoy,0,-8.44509,-9.24,-2.65,-8.110163321226914
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CC=C(c2ccc(F)cc2)CC1)OCO3,C06445477_decoy,CP3A4,Decoy,0,-10.0764,-11.68,-3.3,-9.116375199911086
CCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O,C09111343_decoy,CP3A4,Decoy,0,-9.2607,-4.35,-2.24,-4.019722483923951
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccco4)nn3-c3ccccc3)cc2)CC1,C22191908_decoy,CP3A4,Decoy,0,-10.0044,5.81,-3.5,-1.5600482984325952
C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,C23827491_decoy,CP3A4,Decoy,0,-9.66677,-8.8,-3.39,-9.284499016147882
Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1C,C27209990_decoy,CP3A4,Decoy,0,-9.51555,-10.26,-1.97,-8.347680021042063
O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1ccc([N+](=O)[O-])cc1,C33335099_decoy,CP3A4,Decoy,0,-8.83819,-9.32,-2.17,-7.8823768589487
C[C@@H]1CCCC[NH+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,C36256994_decoy,CP3A4,Decoy,0,-9.48915,-10.06,-3.27,-8.666774399004929
CC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,C33937096_decoy,CP3A4,Decoy,0,-9.72172,-10.24,-4.01,-9.489442821863786
Cc1cc(C)c2cc(C[NH+](Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1,C19569285_decoy,CP3A4,Decoy,0,-10.1679,-11.8,-3.33,-10.161113381292203
CCOC(=O)n1nc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c2c1CN(C(=O)OC(C)(C)C)C2,C38540493_decoy,CP3A4,Decoy,0,-10.0315,-10.07,-2.2,-10.146509143886162
COc1cc(C2=NC(C(=O)NCCCN3CCOCC3)=CC3=c4ccccc4=[NH+][C@@H]23)cc(OC)c1OC,C38563587_decoy,CP3A4,Decoy,0,-10.7462,-7.74,-3.3,-8.446374856942198
COc1cc(/C=N/N2C(=S)N=[NH+][C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(Br)c1O,C39012061_decoy,CP3A4,Decoy,0,-9.61455,-8.18,-4.07,-7.931734413027732
C[C@@H](S[C@@H]1N[NH+]=C(N2CCCC2)N1Cc1ccco1)C1=NC(=O)C2=C(c3ccco3)CSC2=N1,C39736827_decoy,CP3A4,Decoy,0,-9.21215,-6.74,-2.33,-6.609154800219678
Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NN5CC[NH+](C)CC5)c(C)c43)coc2c1,C40826837_decoy,CP3A4,Decoy,0,-9.93469,-10.74,-3.01,-8.098660695157994
COc1cc(/C=C2/C(=[NH2+])N3C(SC)=NSC3=NC2=O)cc(OC)c1OCCOc1ccccc1C,C20205517_decoy,CP3A4,Decoy,0,-10.2441,-9.37,-1.87,-9.081248508971342
CCOc1cc(/C=C2/C(=[NH2+])N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(C)cc1,C20206232_decoy,CP3A4,Decoy,0,-10.3014,-9.24,-0.95,-7.886350171621355
CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)cc3)C(=[NH2+])N21,C20207126_decoy,CP3A4,Decoy,0,-10.0204,-10.4,-3.1,-8.512768419925434
CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4[N+](=O)[O-])cc3)C(=[NH2+])N21,C20207429_decoy,CP3A4,Decoy,0,-9.12158,-9.1,-2.77,-9.162170513860453
Cc1cccc(C)c1OCCn1cc(/C=C2\C(=[NH2+])N3N=C(S(C)(=O)=O)SC3=NC2=O)c2ccccc21,C20207700_decoy,CP3A4,Decoy,0,-10.059,-6.14,-2.74,-6.901004227537691
CCS(=O)(=O)C1=NN2C(=[NH2+])/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C(=O)N=C2S1,C20208515_decoy,CP3A4,Decoy,0,-8.29587,-10.15,-2.34,-8.3936927029734
COc1ccc(-c2ccc(/C=C3\C(=[NH2+])N4N=C(c5ccccc5Cl)SC4=NC3=O)o2)c([N+](=O)[O-])c1,C20238749_decoy,CP3A4,Decoy,0,-9.32472,-10.44,-1.3,-7.816916165675981
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=[NH2+])N3N=C(SCc4ccccc4)SC3=NC2=O)o1,C20238856_decoy,CP3A4,Decoy,0,-11.1844,-11.73,-4.65,-10.67999622804995
CC[C@H](C1=NN2C(=[NH2+])/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2S1)c1ccccc1,C20238900_decoy,CP3A4,Decoy,0,-9.14092,-12.0,-1.56,-7.846555871693384
COc1cc(OC)cc(C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3nc4ccc(C)cc4[nH]3)C3(CC[NH2+]CC3)C2)c1,C39695703_decoy,CP3A4,Decoy,0,-10.6713,-9.66,-4.03,-8.803726052813806
CCOc1cccc2cc(-c3cc(=O)oc4c(C[NH+]5CCN(CCO)CC5)c(O)ccc34)c(=O)oc12,C41514181_decoy,CP3A4,Decoy,0,-10.8538,-9.01,-2.82,-9.613739766988123
O=C(CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,C63253479_decoy,CP3A4,Decoy,0,-9.53306,2.68,-1.63,-2.1655473077571634
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCC1=c2ccccc2=[NH+]C1,C63366322_decoy,CP3A4,Decoy,0,-9.35128,-10.41,-2.96,-8.336830574117185
COc1ccc(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cccc3nsnc23)c(OC)c1,C38980363_decoy,CP3A4,Decoy,0,-10.1384,-9.69,-1.54,-8.33540091889768
Cn1c(=O)c2cc(S(=O)(=O)NC[C@H](C3=c4ccccc4=[NH+]C3)c3ccccc3)cnc2n(C)c1=O,C63991373_decoy,CP3A4,Decoy,0,-8.99262,-10.37,-1.66,-8.55260730347939
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@H](C)C(=O)C3=c4ccccc4=[NH+]C3)c2c1,C64230982_decoy,CP3A4,Decoy,0,-9.60764,-9.94,-3.48,-8.922169106794486
COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@H](CC4=c5ccccc5=[NH+]C4)C3=O)c2C)cc1,C64677916_decoy,CP3A4,Decoy,0,-10.1376,-10.92,-4.31,-9.838043720875884
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)nnc2-c2ccccc2)cc1,C01474412_decoy,CP3A4,Decoy,0,-8.91978,-11.27,-2.03,-8.921755344494597
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21,C02776457_decoy,CP3A4,Decoy,0,-10.6976,-8.95,-2.65,-8.646314462428787
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1,C02145305_decoy,CP3A4,Decoy,0,-10.6975,-8.6,-3.74,-8.280689738184918
C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,C08718638_decoy,CP3A4,Decoy,0,-9.46797,-9.53,-2.43,-7.549696584833817
O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1,C08835657_decoy,CP3A4,Decoy,0,-9.43058,-2.5,-2.25,-4.631750794465009
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1,C08915356_decoy,CP3A4,Decoy,0,-8.25729,-12.55,-3.81,-8.763814724075983
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(C2CCCCC2)n1N,C08986312_decoy,CP3A4,Decoy,0,-9.31942,-10.19,-2.72,-8.31587659430934
C[C@H]1CCc2c(sc(NC(=O)/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1,C01804877_decoy,CP3A4,Decoy,0,-10.9862,-9.27,-4.06,-8.434079201184549
CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2C1=O,C09452087_decoy,CP3A4,Decoy,0,-10.2478,-9.94,-1.98,-12.189578051996254
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12,C08980313_decoy,CP3A4,Decoy,0,-10.2182,-9.16,-4.58,-8.997385921161685
CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(Cl)cc1Cl,C09633255_decoy,CP3A4,Decoy,0,-9.88844,-8.56,-2.7,-8.705132459597973
Cc1ccc(-n2c(C)cn3c4c(=O)n(C[C@@H](C)CNc5ccccc5N)c(=O)n(C)c4nc23)cc1,C10048449_decoy,CP3A4,Decoy,0,-8.60422,-9.97,-4.69,-8.19072112284474
Cc1ccc(-n2c(C)cn3c4c(=O)n(CCCNc5ccccc5N)c(=O)n(C)c4nc23)cc1C,C10048817_decoy,CP3A4,Decoy,0,-9.21287,-10.48,-2.25,-10.61914978797214
CCOC(=O)N1CCc2c(sc(Nc3nc4cc(OC)c(OC)cc4s3)c2C(N)=O)C1,C10069022_decoy,CP3A4,Decoy,0,-9.97226,-8.95,-3.19,-10.03182751437129
Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],C09891556_decoy,CP3A4,Decoy,0,-7.63502,-9.42,-3.64,-8.68207175792954
Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NNC(=O)c2ccccc2F)c1,C11332573_decoy,CP3A4,Decoy,0,-9.42156,-10.49,-2.18,-8.780590019199797
CC(=O)Nc1ccc(S(=O)(=O)NCCSc2nnc3c(n2)[nH]c2c(C)ccc(C)c23)cc1,C12475797_decoy,CP3A4,Decoy,0,-9.3297,-9.47,-1.7,-8.410688653290105
Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1,C12570931_decoy,CP3A4,Decoy,0,-9.11334,-8.82,-3.42,-7.881132980694023
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1,C12946450_decoy,CP3A4,Decoy,0,-7.74044,-9.92,-4.01,-7.659090720119543
CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21,C02774714_decoy,CP3A4,Decoy,0,-11.3166,-10.79,-3.13,-9.38322928731682
Nc1nc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)nc(Nc2ccccc2)n1,C12543478_decoy,CP3A4,Decoy,0,-9.57157,-11.09,-3.27,-9.355942926032847
O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1,C13598478_decoy,CP3A4,Decoy,0,-10.1356,-9.76,-2.29,-9.43582746514084
CCCCn1c(N)c(N(Cc2ccco2)C(=O)COc2cc(C)ccc2C(C)C)c(=O)[nH]c1=O,C14653567_decoy,CP3A4,Decoy,0,-8.84402,-9.59,-4.55,-8.957428231916666
Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)ccc2C)cc1,C15805587_decoy,CP3A4,Decoy,0,-9.01891,-9.18,-3.96,-9.652532851144649
CCc1cccc(CC)c1Nc1nnc(SCC(=O)NN2C(=O)N[C@](C)(CC)C2=O)s1,C16327987_decoy,CP3A4,Decoy,0,-10.2112,-8.63,-2.89,-8.760537521663705
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2csc(-c3ccccc3)n2)c(=O)[nH]c1=O,C17344118_decoy,CP3A4,Decoy,0,-7.9981,-9.06,-3.07,-7.551456696873975
CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1cccc2nsnc12,C19096603_decoy,CP3A4,Decoy,0,-10.478,-7.41,-2.76,-8.610571926175629
COc1cc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc(OC)c1OC(C)=O,C19328040_decoy,CP3A4,Decoy,0,-8.96314,-8.41,-2.74,-7.569199004781763
COc1ccc2[nH]c3c(=O)n(CCCC(=O)NCCc4ccc(OC)c(OC)c4)c(=S)[nH]c3c2c1,C20330537_decoy,CP3A4,Decoy,0,-8.78317,-8.81,-3.75,-8.212458092196448
CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccccc3)s2)sc(C(=O)NC)c1C,C20984227_decoy,CP3A4,Decoy,0,-10.7896,-9.15,-2.06,-9.085125145630226
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)c1C,C21185124_decoy,CP3A4,Decoy,0,-8.59607,-11.2,-4.07,-9.083843838595124
O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)N1N=C(c2cccs2)C[C@@H]1c1cccs1,C21698836_decoy,CP3A4,Decoy,0,-9.77492,-8.38,-2.95,-8.456754683825178
CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccoc3C)n2N)sc(C)c1CC,C23617009_decoy,CP3A4,Decoy,0,-10.4764,-7.73,-2.32,-8.375013418913696
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)c2)cc1F,C24894423_decoy,CP3A4,Decoy,0,-9.00354,-9.95,-2.41,-9.48732061818769
CCOC(=O)C1=C(CSc2nc(-c3cccs3)n[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1,C26075261_decoy,CP3A4,Decoy,0,-9.49089,-9.01,-2.82,-7.740522477188758
CCc1[nH]c(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c(C)c1C(=O)OC,C28011261_decoy,CP3A4,Decoy,0,-9.70991,-8.93,-2.63,-7.072862502838082
Cc1nc(NC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)sc1SCC(N)=O,C30709971_decoy,CP3A4,Decoy,0,-9.29424,-9.03,-3.94,-7.259673671357749
Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1,C35347529_decoy,CP3A4,Decoy,0,-7.7824,-11.13,-2.81,-7.957014595545257
COc1cc([N+](=O)[O-])ccc1NC(=O)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,C35623038_decoy,CP3A4,Decoy,0,-8.71708,-9.56,-2.82,-8.2133266047873
O=[N+]([O-])c1ccc(O)c([C@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)c1,C14476168_decoy,CP3A4,Decoy,0,-9.78174,12.31,-3.82,0.9136460419390628
CCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,C08598118_decoy,CP3A4,Decoy,0,-8.49985,-9.47,-1.62,-8.26189362377266
COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,C39640623_decoy,CP3A4,Decoy,0,-9.93322,-9.06,-2.8,-8.713331716477413
O=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1,C40647306_decoy,CP3A4,Decoy,0,-8.12906,-8.3,-2.13,-6.062914587989232
CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,C58882054_decoy,CP3A4,Decoy,0,-10.0335,-8.95,-3.97,-8.560734580305207
CC(C)CSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3F)n2)s1,C59015029_decoy,CP3A4,Decoy,0,-11.9563,-8.99,-3.37,-8.005009465149643
O=C(CSc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)n1)Nc1ccc2c(c1)OCCO2,C59015707_decoy,CP3A4,Decoy,0,-10.879,-9.76,-3.0,-9.12141472759092
CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccc(C)o4)n3)cc2s1,C59020120_decoy,CP3A4,Decoy,0,-11.6414,-9.13,-3.55,-9.188417203176536
CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,C14655724_decoy,CP3A4,Decoy,0,-10.1524,-8.38,-4.05,-10.01259417897836
O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Br)cc1,C10450671_decoy,CP3A4,Decoy,0,-8.87258,-9.05,-4.47,-7.236857421806753
Nn1c(SCCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1,C59789777_decoy,CP3A4,Decoy,0,-10.0556,-8.34,-3.62,-7.699724789799442
CCc1ccc(Sc2cc(C(=O)NCC[NH+]3CCCC[C@@H]3C)c3ccccc3n2)cc1,C02941422_decoy,CP3A4,Decoy,0,-9.8742,-8.43,-2.88,-7.798525910235981
CCOc1ccc(/C=C2\C[NH+](Cc3ccccc3)C/C(=C\c3ccc(OCC)cc3)C2O)cc1,C04118676_decoy,CP3A4,Decoy,0,-9.15101,-10.0,-4.19,-8.791543691221431
CC[NH+](CC)C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)cc(C)c21,C01894937_decoy,CP3A4,Decoy,0,-9.35821,-9.08,-3.65,-8.432808304885233
CC[NH+](CC)C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)cc(C)c21,C01894940_decoy,CP3A4,Decoy,0,-7.40796,-9.48,-2.05,-7.602951134874853
CC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12,C04675850_decoy,CP3A4,Decoy,0,-9.76841,-10.91,-2.26,-9.739702803796323
CN(C)c1ccc(C[NH2+]CC[C@@H](Cc2ccccc2Cl)c2ccc(Cl)cc2)cc1,C06672321_decoy,CP3A4,Decoy,0,-10.1838,-9.04,-2.24,-9.29256372032486
CC(C)Oc1ccc(C[NH2+]CC[C@@H](c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1,C02447174_decoy,CP3A4,Decoy,0,-8.87771,-9.09,-3.14,-7.922188182176694
COc1cc(Cl)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccccc1,C10436607_decoy,CP3A4,Decoy,0,-9.95815,-9.67,-1.56,-8.775231128796014
CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1OCc1ccccc1Cl,C13718740_decoy,CP3A4,Decoy,0,-8.07211,-8.81,-4.33,-8.024983717288825
CCOc1cccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl,C13729762_decoy,CP3A4,Decoy,0,-10.3143,-9.32,-3.51,-8.771802277953757
CN(C)c1ccc(/C=C/C[NH+]2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)cc1,C14991020_decoy,CP3A4,Decoy,0,-10.1437,-9.95,-2.99,-10.281781866409233
CC[C@@H]1CCCC[NH+]1CCCNC(=O)CCc1cn(Cc2ccccc2F)c2ccccc12,C15678366_decoy,CP3A4,Decoy,0,-9.04747,-9.01,-4.22,-7.715788289318369
COc1cc(C[NH2+]Cc2ccccc2Cl)ccc1OCc1c(Cl)cccc1Cl,C16196274_decoy,CP3A4,Decoy,0,-8.99639,-10.2,-4.49,-9.096917367055427
CCCCCC[NH2+][C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1,C16423899_decoy,CP3A4,Decoy,0,-8.7695,-7.46,-3.94,-7.648237756417998
CC[NH+](CC)CCC[C@H](C)N(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)Nc1ccccc1Br,C16424390_decoy,CP3A4,Decoy,0,-9.00709,-8.09,-2.73,-8.633745238935619
Cc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)NCCC[NH+]3CCCC[C@@H]3C)c2C)c1,C16532295_decoy,CP3A4,Decoy,0,-10.366,-9.96,-2.63,-9.38508745632538
O[C@H](CN1CC[NH+](C/C=C/c2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,C19313137_decoy,CP3A4,Decoy,0,-10.2943,-10.34,-2.88,-8.090332766881295
Cc1cccc(NC(=S)N(CCC[NH+]2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1C,C20733431_decoy,CP3A4,Decoy,0,-11.0579,-9.28,-4.63,-9.384811280663424
CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1F,C22073846_decoy,CP3A4,Decoy,0,-10.4206,-9.65,-2.13,-8.782915709514665
C[C@@H]1C[C@@H](OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1,C26781440_decoy,CP3A4,Decoy,0,-10.1594,-9.6,-3.13,-8.658514344497707
C[C@@H]1C[C@H](OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1,C35031517_decoy,CP3A4,Decoy,0,-10.4472,-9.96,-2.35,-9.458613396355636
CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2C[C@@H](O)C[NH+]2CCCC[C@H]2C)cc1,C35099143_decoy,CP3A4,Decoy,0,-9.10274,-9.76,-2.47,-8.50693454140728
Cc1ccc(C[NH+](Cc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)o2)C(C)C)cc1,C35226370_decoy,CP3A4,Decoy,0,-9.81404,-10.69,-3.1,-9.417737586240955
CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1cccc(C)c1)c1cn(C)c2ccccc12,C35393006_decoy,CP3A4,Decoy,0,-8.98534,-8.44,-2.52,-8.35455865937208
O[C@H](COCc1ccccc1)C[NH+](Cc1cccn1Cc1ccccc1)C1CCCCC1,C35840434_decoy,CP3A4,Decoy,0,-9.51806,-8.84,-2.57,-8.2680920432136
C=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(/C(C)=N\Nc2ccccc2)cc1,C36629953_decoy,CP3A4,Decoy,0,-10.1504,-9.45,-2.03,-7.973323828940486
CN(C)c1ccc([C@@H](CNC(=O)CC(c2ccccc2)c2ccccc2)[NH+]2CCCC2)cc1,C38635899_decoy,CP3A4,Decoy,0,-8.95754,-10.58,-4.55,-8.813578356095368
O[C@H](COc1ccccc1Cl)C[NH+](Cc1ccco1)Cc1cccc2ccccc12,C40314252_decoy,CP3A4,Decoy,0,-8.72796,-3.62,-2.77,-4.361852318299352
Cc1ccccc1C[NH+](Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)C1CC1,C40404544_decoy,CP3A4,Decoy,0,-10.2981,-8.36,-3.0,-8.721386248503112
COc1cccc(C[NH2+]Cc2ccccc2Cl)c1OCc1c(Cl)cccc1Cl,C40722364_decoy,CP3A4,Decoy,0,-9.29115,-10.24,-4.7,-8.69558707524037
CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OC(C)C,C40728998_decoy,CP3A4,Decoy,0,-10.4068,-7.68,-4.11,-8.681830189663186
CC(C)Oc1c(Br)cc(C[NH2+]C(C)(C)CC(C)(C)C)cc1Br,C40730566_decoy,CP3A4,Decoy,0,-9.56603,-6.88,-1.57,-7.795735897437559
CC(C)Oc1c(Br)cc(C[NH2+]CCC2=CCCCC2)cc1Br,C40730610_decoy,CP3A4,Decoy,0,-8.9555,-7.19,-3.48,-8.418934431048179
Fc1ccc(C[NH2+]Cc2c(OCc3ccc(F)cc3Cl)ccc3ccccc23)cc1,C40735506_decoy,CP3A4,Decoy,0,-8.16937,-9.0,-1.91,-7.808835271776533
COc1ccccc1CC[NH2+]Cc1c(OCc2cccc(Cl)c2)ccc2ccccc12,C40736181_decoy,CP3A4,Decoy,0,-8.99536,-9.47,-1.68,-8.143315865910044
CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1OCc1c(Cl)cccc1Cl,C40736858_decoy,CP3A4,Decoy,0,-10.4437,-9.03,-1.73,-9.200629560447949
CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl,C40737279_decoy,CP3A4,Decoy,0,-9.0735,-8.17,-3.08,-8.015507186724085
COCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1,C40739824_decoy,CP3A4,Decoy,0,-9.09222,-6.71,-4.1,-8.326617383086393
CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1C,C40740230_decoy,CP3A4,Decoy,0,-10.0015,-7.72,-3.29,-8.088009665869306
CCOc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1c(Cl)cccc1Cl,C40740359_decoy,CP3A4,Decoy,0,-9.49585,-7.51,-4.13,-7.486056411733433
CCOc1cc(C[NH2+][C@@H](C)CC)cc(Br)c1OCc1ccc(F)cc1Cl,C40740420_decoy,CP3A4,Decoy,0,-9.05046,-7.08,-4.32,-6.850031838700476
C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1,C40741675_decoy,CP3A4,Decoy,0,-9.46751,-6.92,-3.71,-7.795216974613961
CCOc1cc(C[NH2+]C2CCCCC2)cc(Cl)c1OCc1c(F)cccc1Cl,C40742086_decoy,CP3A4,Decoy,0,-9.51496,-8.44,-2.07,-9.60421814627048
C=CC[NH+](Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1ccc(Cl)s1,C19529875_decoy,CP3A4,Decoy,0,-9.20081,-8.61,-2.77,-9.477608470331637
COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1,C16605766_decoy,CP3A4,Decoy,0,-11.1298,-9.28,-3.67,-9.043213387614903
CCC[NH+](CCC)Cc1c(O)cc(C)c2c1O/C(=C/c1c(Cl)cccc1Cl)C2=O,C41584433_decoy,CP3A4,Decoy,0,-9.78966,-7.94,-3.59,-7.674377662069178
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC3=c4ccccc4=[NH+]C3)cc2)cc1,C63256847_decoy,CP3A4,Decoy,0,-9.82698,-8.59,-4.05,-7.736897278455874
Cc1ccc(SC2=c3ccccc3=[NH+][C@H]2C(=O)NCc2ccc(OC(C)C)cc2)cc1,C63530256_decoy,CP3A4,Decoy,0,-8.54225,-10.38,-1.48,-8.238586362402716
COc1ccc([C@@H]2[NH+]=c3ccccc3=C2SCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,C63654897_decoy,CP3A4,Decoy,0,-9.65358,-11.49,-3.53,-9.225196122160948
CCOc1cc([C@@H]2NC[C@@H](c3ccccc3)C3=c4ccccc4=[NH+][C@@H]32)ccc1OCC(C)C,C63879057_decoy,CP3A4,Decoy,0,-10.5234,-8.72,-2.12,-8.781550309820686
Cc1cc(C)c([C@H](C)[NH2+][C@@H](C)[C@@H]2CCCO2)cc1C,C20553011_decoy,CP3A4,Decoy,0,-6.71317,-8.4,-1.91,-6.053574580793997
c1coc(CC[NH2+][C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@H]32)c1,C35121664_decoy,CP3A4,Decoy,0,-7.40819,-6.74,-2.29,-5.064536382527503
Cc1cc(C)c([C@H](C)[NH2+][C@@H](C)c2ccco2)c(C)c1,C35738877_decoy,CP3A4,Decoy,0,-6.02479,-6.29,-4.17,-5.570599297825991
Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccco2)c(C)c1,C35738881_decoy,CP3A4,Decoy,0,-5.91277,-6.05,-4.54,-5.241057591290494
CCC(C)(C)C1CCC([NH2+]C2CCOCC2)CC1,C36319175_decoy,CP3A4,Decoy,0,-7.33106,-6.16,-1.94,-5.310521446745387
CSc1ccccc1N[C@@H](C)C1CC[NH+](C)CC1,C36957173_decoy,CP3A4,Decoy,0,-7.48103,-5.71,-2.65,-5.241720220814248
C[C@H]1CCCC[C@H]1Nc1ccc(C[NH+](C)C)cc1,C37141189_decoy,CP3A4,Decoy,0,-6.65387,-6.58,-1.75,-6.392461359372973
Cc1c([C@@H](C)[NH2+]Cc2ccco2)sc2ccccc12,C37184264_decoy,CP3A4,Decoy,0,-6.68912,-7.09,-3.29,-6.104300131515337
Cc1ccc(C[NH2+][C@@H](C)c2c(C)cc(C)nc2C)cc1,C37214590_decoy,CP3A4,Decoy,0,-6.69007,-7.17,-3.77,-5.564507729378699
CCCN[C@@H]1CC[NH+](C23CC4CC(CC(C4)C2)C3)C1,C37240284_decoy,CP3A4,Decoy,0,-8.10628,-6.57,-0.7,-5.698526868211404
C#CCN1CCC([NH2+][C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1,C37294933_decoy,CP3A4,Decoy,0,-7.73961,-6.84,-2.49,-6.114896103454751
Cc1cc(C)c([C@@H](C)[NH2+]C[C@@H]2CCOC2)cc1C,C37738310_decoy,CP3A4,Decoy,0,-6.88486,-5.85,-4.46,-5.236538043796093
Cc1ccc([C@H](C)[NH2+][C@@H](C)c2cc(C)oc2C)c(C)c1,C37772239_decoy,CP3A4,Decoy,0,-6.06601,-8.36,-3.84,-6.333200116008716
Cc1ccc([C@H](C)[NH2+][C@H](C)c2cc(C)oc2C)c(C)c1,C37772241_decoy,CP3A4,Decoy,0,-6.99771,-8.05,-4.38,-6.280907482192226
Cc1ccccc1[C@@H](C)[NH2+]C[C@@H]1Cc2ccccc2O1,C38009364_decoy,CP3A4,Decoy,0,-6.37346,-8.63,-1.93,-5.884257181203398
C[C@@H]1CCC[C@H](C)C1[NH2+]C[C@@H](C)N1CCCCC1,C38028319_decoy,CP3A4,Decoy,0,-6.78902,-6.39,-3.28,-8.305061450580848
Cc1csc(C[NH2+][C@@H]2CCCC[C@H]2C(C)(C)C)n1,C38090782_decoy,CP3A4,Decoy,0,-8.76384,-5.95,-3.11,-6.152655746380703
Cc1nc(C)c([C@H](C)[NH2+][C@H](C)C2CCCCC2)s1,C40518251_decoy,CP3A4,Decoy,0,-7.27508,-6.38,-2.0,-5.634920611066535
CC(C)C[C@@H]1CSC(N[C@H]2CCC[C@H](C)C2)=[NH+]1,C40796287_decoy,CP3A4,Decoy,0,-7.10997,-7.36,-1.34,-5.727491459006848
CC[NH2+][C@@H](c1cccc(C)c1)c1nc2c(s1)CCC2,C41191755_decoy,CP3A4,Decoy,0,-7.52847,-7.33,-3.0,-6.14750598679126
Cc1cc(C)c([C@H](C)[NH2+]C[C@H]2CCCCO2)c(C)c1,C42812602_decoy,CP3A4,Decoy,0,-6.96893,-6.31,-2.58,-5.843651646435147
C[C@H]1CCCC[C@@H]1C[NH2+]Cc1ccc(Cl)o1,C42858088_decoy,CP3A4,Decoy,0,-7.0291,-7.29,-1.97,-5.388630272890408
CC[NH2+][C@H]1CCC[C@H]1O[C@@H]1C[C@H](C)CC(C)(C)C1,C44071627_decoy,CP3A4,Decoy,0,-7.11012,-7.19,-1.56,-5.772847751396119
CC[NH2+][C@H]1c2ccccc2C[C@@H]1O[C@@H]1CCC[C@H](C)C1,C44099789_decoy,CP3A4,Decoy,0,-7.51223,-6.92,-1.86,-5.9505404750276245
CC(C)[C@@H](C)[NH+](C)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O,C44159691_decoy,CP3A4,Decoy,0,-7.03909,-6.22,-1.76,-5.581716944911124
CC[C@@H]1CC[C@H](O)[C@H]([NH+](C)CC2CCCCC2)C1,C44178936_decoy,CP3A4,Decoy,0,-7.49842,-7.29,-1.92,-6.2140787374214375
CC[NH2+][C@H](c1ccc(C)cc1C)c1cc(C)oc1C,C35542567_decoy,CP3A4,Decoy,0,-6.28807,-6.11,-2.82,-5.0830027239714095
C[NH2+][C@H](c1ccc(C(C)C)cc1)c1ccc(C)o1,C36819957_decoy,CP3A4,Decoy,0,-5.76746,-7.1,-4.55,-5.125000596877777
C[NH2+][C@H](C)c1ccccc1N(C)[C@H]1CCC[C@@H](C)C1,C49012311_decoy,CP3A4,Decoy,0,-6.7448,-6.83,-2.38,-6.113375886750999
CCCc1ccccc1NC1=[NH+]C(C)(C)CS1,C49559207_decoy,CP3A4,Decoy,0,-6.56208,-7.52,-2.06,-5.16924961094506
CCC[NH2+][C@@H]1CCN(c2cc(C)cc(C)c2)[C@H](C)C1,C49709619_decoy,CP3A4,Decoy,0,-7.18091,-6.94,-2.4,-5.793644299291744
CCC[NH2+][C@H]1CC(C)(C)Cc2nc(C(C)C)sc21,C50331436_decoy,CP3A4,Decoy,0,-7.39445,-6.6,-1.96,-5.654166080604748
C[NH2+]C[C@]1(OC2CCCCCC2)CCC[C@H](C)C1,C50504796_decoy,CP3A4,Decoy,0,-7.04999,-6.44,-0.96,-5.593323280574061
CC[NH2+][C@H](c1ccc(C)cc1C)[C@H]1CCCCO1,C50961991_decoy,CP3A4,Decoy,0,-6.45972,-6.59,-0.77,-5.974291335269504
CC[NH2+][C@H](c1c(C)c(C)cc(C)c1C)[C@H]1CCCCO1,C50962079_decoy,CP3A4,Decoy,0,-6.6897,-7.06,-2.16,-5.92821697621923
CC[NH2+][C@@H]1c2ccccc2CC[C@H]1CC1CCOCC1,C52174003_decoy,CP3A4,Decoy,0,-7.63753,-7.63,-2.16,-6.598715434231057
CCC1(CC)CSC(N[C@@H]2CCCC[C@H]2C)=[NH+]1,C53045991_decoy,CP3A4,Decoy,0,-7.20842,-5.84,-1.42,-4.9870932143424165
CC[C@@H](C)CNC1=[NH+]C2(CCCCC2)CS1,C54489029_decoy,CP3A4,Decoy,0,-6.99506,-6.08,-1.18,-5.083651978036485
CC[C@@H]1CCN([C@@H](C)CC(C)C)CC[C@H](C)[NH2+]1,C49666035_decoy,CP3A4,Decoy,0,-6.29475,-6.15,-1.97,-5.104538319855634
CC[C@@H]1CCC[NH+]1[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1NC,C43904080_decoy,CP3A4,Decoy,0,-7.16308,-6.39,-1.67,-5.772611804555793
CCN[C@@H]1CCCC[C@@H]1[NH+](C)[C@@H]1CCCC[C@@H]1C,C43976681_decoy,CP3A4,Decoy,0,-6.99817,-6.97,-1.71,-5.984063379486763
CCCN[C@H]1CCCC[C@H]1[NH+]1CC[C@H](C)C[C@@H]1C,C51731574_decoy,CP3A4,Decoy,0,-7.01801,-6.49,-0.56,-5.51181588542044
CC[C@@H](N[C@H]1C[NH+]2CCC1CC2)C1CCCCC1,C52335657_decoy,CP3A4,Decoy,0,-6.65192,-7.71,-3.64,-5.667758695759482
CC[NH2+]C(C)(C)CN1c2ccccc2CC[C@@H]1C,C61299599_decoy,CP3A4,Decoy,0,-6.82856,-6.32,-1.65,-5.734360094265798
CN[C@H](C[NH+]1CCC(C)(C)CC1)c1ccc(C)cc1C,C61819781_decoy,CP3A4,Decoy,0,-7.31654,-7.06,-1.33,-6.517382298330868
CCc1oc2ccccc2c1[C@@H]([NH2+]C)C1CCCC1,C61877064_decoy,CP3A4,Decoy,0,-6.71229,-6.9,-1.91,-5.94330641571851
N#C[C@H]1CCC[C@@H]1[NH2+][C@@H](c1cccs1)C1CCCC1,C61892516_decoy,CP3A4,Decoy,0,-7.03184,-7.01,-2.31,-5.560791227450915
C[NH2+][C@H](c1ccc(C(C)C)cc1)[C@@H]1CCCOC1,C62234179_decoy,CP3A4,Decoy,0,-6.83349,-7.15,-2.8,-5.797813445016248
C[NH2+][C@@H](C)Cc1ccc(-c2cc(F)cc(F)c2F)o1,C62771077_decoy,CP3A4,Decoy,0,-6.39108,-6.67,-1.99,-4.912295022931188
CCC1(CC)CC[NH+](C[C@@H]2CCCCC[C@@H]2O)CC1,C62957429_decoy,CP3A4,Decoy,0,-7.5626,-6.65,-1.54,-5.773077461933916
CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2C)c2ccccc21,C03901126_decoy,CP3A4,Decoy,0,-7.47553,-8.45,-3.05,-7.959715227563088
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccccc1,C01089946_decoy,CP3A4,Decoy,0,-6.18683,-8.05,-3.67,-5.174239743256926
CN(C)C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3,C00083536_decoy,CP3A4,Decoy,0,-7.75371,-7.25,-3.79,-6.147922442813827
O=c1c(Cl)cc(C(F)(F)F)cn1Cc1cc(=O)n2ccsc2n1,C03467575_decoy,CP3A4,Decoy,0,-6.84214,-7.8,-1.9,-5.254256565024353
Cc1nc2c(c(N(C)C)n1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CC2,C04561320_decoy,CP3A4,Decoy,0,-7.99113,-8.94,-0.8,-6.751265720064036
CCC(=O)N1c2ncnn2[C@H](c2ccc(C)cc2)C[C@H]1c1ccccc1,C04816495_decoy,CP3A4,Decoy,0,-6.91758,-9.55,-1.77,-6.524826122091716
C[C@@H]1CN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)C[C@@H](C)O1,C05146617_decoy,CP3A4,Decoy,0,-9.65615,-9.0,-4.15,-7.7973608626096595
Cc1cc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)no1,C05313216_decoy,CP3A4,Decoy,0,-7.93913,-9.45,-4.61,-6.4793757962693554
COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1sccc1C,C06238929_decoy,CP3A4,Decoy,0,-7.43884,-7.05,-2.66,-5.531602263907765
Cc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCCCC1,C06730511_decoy,CP3A4,Decoy,0,-8.02884,-8.06,-1.73,-6.8144015087628365
CC1CCC2(CC1)OC[C@@H](C(=O)N1CCCC1)N2C(=O)CC(C)(C)C,C06832917_decoy,CP3A4,Decoy,0,-7.79242,-8.83,-2.22,-7.315180104468077
Cc1cc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,C07155422_decoy,CP3A4,Decoy,0,-7.26441,-8.84,-3.55,-6.085524054077741
COC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cc(Br)cs1,C07708443_decoy,CP3A4,Decoy,0,-7.41982,-5.72,-2.84,-5.063947125414555
Cc1noc(C)c1C(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1,C07980114_decoy,CP3A4,Decoy,0,-7.2498,-6.95,-3.69,-5.7640975154907865
C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C[C@H](C)O1,C04817089_decoy,CP3A4,Decoy,0,-8.10607,-7.75,-2.91,-6.989674696344957
Cc1cccc(CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)c1,C10216420_decoy,CP3A4,Decoy,0,-7.63504,-7.99,-3.91,-6.503727777679754
Cc1ccc2cccc(OS(=O)(=O)c3ccc(Cl)nc3)c2n1,C08414288_decoy,CP3A4,Decoy,0,-7.9875,-8.97,-1.84,-6.053748331772611
CN(C)C(=O)[C@@H]1CN(C(=O)/C=C/c2cccc(F)c2)c2ccccc2O1,C14197814_decoy,CP3A4,Decoy,0,-6.16729,-8.3,-2.28,-6.220922314914661
O=C=N[C@H]1CCCCN1S(=O)(=O)c1cccc(Br)c1,C20475477_decoy,CP3A4,Decoy,0,-7.27093,-8.03,-4.55,-5.575579443470392
Cc1sc2nc(SCC(=O)N3CCCCC3)n(C)c(=O)c2c1C,C03569455_decoy,CP3A4,Decoy,0,-7.95333,-7.46,-2.09,-6.188262285612163
Cn1c(Sc2nccc(C(F)(F)F)n2)nc2sccc2c1=O,C29378329_decoy,CP3A4,Decoy,0,-6.90189,-7.42,-3.29,-5.397677401668788
C[C@@H]1CN(S(=O)(=O)N(C)[C@@H]2CCCc3ccccc32)C[C@@H](C)O1,C32895611_decoy,CP3A4,Decoy,0,-7.85347,-8.28,-3.93,-6.214473954003115
O=C=N[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)sc1Cl,C36961639_decoy,CP3A4,Decoy,0,-8.02678,-7.57,-1.89,-5.7641409470351
O=C=N[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)sc2Cl)C1,C37376376_decoy,CP3A4,Decoy,0,-7.9455,-6.34,-2.33,-5.375121244318008
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C,C13655980_decoy,CP3A4,Decoy,0,-8.57476,-8.87,-4.17,-6.705880388579449
CCCCc1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)[C@H]1S2,C38582493_decoy,CP3A4,Decoy,0,-8.77178,-9.04,-2.1,-7.043214404218811
O=C1C[C@@H](c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(F)cc1,C38915257_decoy,CP3A4,Decoy,0,-6.79816,-8.87,-2.46,-5.471170236447611
CCOc1ccc(C2=NC(=O)C3=C4CCN(C)C[C@H]4SC3=N2)cc1,C39357309_decoy,CP3A4,Decoy,0,-8.2376,-7.46,-2.43,-5.779539074208006
C[C@H]1Cc2ccccc2N1c1ccc(S(=O)(=O)N2CCCC2)cn1,C39771298_decoy,CP3A4,Decoy,0,-8.28687,-8.37,-3.55,-6.464780449495797
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@H](C)[C@H]21,C43743265_decoy,CP3A4,Decoy,0,-7.78545,-9.32,-3.52,-7.1160217147709295
O=C1C[C@H](c2noc(-c3ccccc3)n2)CN1[C@H]1CCc2ccccc21,C44430077_decoy,CP3A4,Decoy,0,-8.08751,-9.77,-2.88,-6.859600214909933
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCn2cccc2[C@@H]1c1ccccc1,C45249071_decoy,CP3A4,Decoy,0,-7.58218,-10.37,-3.12,-6.892016527185175
CN(C(=O)Cn1ncc2ccccc2c1=O)[C@@H]1CCCc2ccccc21,C46571351_decoy,CP3A4,Decoy,0,-7.81773,-8.61,-2.9,-6.773996275019524
Cc1ccc2c(Cl)cc(Cl)c(OS(=O)(=O)N(C)C)c2n1,C49333649_decoy,CP3A4,Decoy,0,-8.33963,-7.38,-3.19,-5.6357275340642685
Cc1ccc2c(c1)CCCN2C(=O)Cc1csc(N2CCCC2=O)n1,C57885813_decoy,CP3A4,Decoy,0,-8.18298,-8.44,-3.42,-6.783696944293889
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C3OCCO3)C2)c(C)c1,C60363670_decoy,CP3A4,Decoy,0,-7.20244,-7.41,-2.17,-6.341336336068426
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1,C05249696_decoy,CP3A4,Decoy,0,-7.87293,-7.01,-1.36,-6.500823947877882
CC(C)N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cccs2)C1=O,C04171774_decoy,CP3A4,Decoy,0,-6.5354,-8.58,-1.89,-5.90564882589452
CC(C)CN1COc2ccc3c(c2C1)O/C(=C\c1ccccn1)C3=O,C41662902_decoy,CP3A4,Decoy,0,-7.88815,-9.39,-1.42,-7.0368998575056665
CC1=C([C@H](C)N(C)C(=O)c2cc3cc(C)ccc3nc2C)[C@@H](C)N=N1,C63856080_decoy,CP3A4,Decoy,0,-7.55554,-7.87,-2.06,-6.627236458639545
Cc1ccc(-c2nc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)co2)c(C)c1,C29366788_decoy,CP3A4,Decoy,0,-7.74921,-8.69,-3.28,-6.780430203943931
CCOc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1,C65096193_decoy,CP3A4,Decoy,0,-7.16084,-9.4,-2.35,-6.410434515730568
O=C(c1csc(-c2ccc(N3CCCC3)nc2)n1)N1CCCCC1,C65165286_decoy,CP3A4,Decoy,0,-8.8268,-8.06,-2.13,-6.485263592929641
CN(C(=O)c1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)c(F)c1,C56227235_decoy,CP3A4,Decoy,0,-6.73808,-9.16,-2.7,-6.260713757726999
O=C(Cc1csc(-c2cnccn2)n1)N1CCC[C@@H]2CCCC[C@H]21,C66273227_decoy,CP3A4,Decoy,0,-8.55442,-8.11,-2.23,-7.231527107470534
Cc1ccc(-n2nc(C(=O)N(C)C3(C#N)CCC3)c3c2CCC3)cc1,C66322190_decoy,CP3A4,Decoy,0,-7.42025,-8.87,-1.46,-6.652875223461678
O=C(Cc1cn2ccccc2n1)N1CCO[C@@H](c2ccccc2F)C1,C66690234_decoy,CP3A4,Decoy,0,-6.8859,-8.38,-3.14,-5.854120371175624
Cc1ccnn1-c1ccc(C(=O)N2C[C@H](c3ccccc3)OC[C@@H]2C)cc1,C66712513_decoy,CP3A4,Decoy,0,-7.47589,-8.68,-1.41,-8.461006665355963
O=C(/C=C/c1cscn1)N1CCC[C@H]1c1cccc2c1OCCO2,C66769569_decoy,CP3A4,Decoy,0,-7.98109,-7.8,-2.0,-6.182119581324555
Cc1noc([C@@H](C)N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)n1,C66851108_decoy,CP3A4,Decoy,0,-8.22522,-7.1,-2.31,-6.035902035430669
Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1C,C04931934_decoy,CP3A4,Decoy,0,-7.44739,-7.52,-4.29,-5.893763751333912
Cc1c(N(C)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,C05094705_decoy,CP3A4,Decoy,0,-6.7182,-9.6,-3.59,-6.552128515838094
CC(=O)Oc1cc2occ(-c3csc(C)n3)c(=O)c2cc1C,C00408886_decoy,CP3A4,Decoy,0,-8.50168,-6.73,-4.27,-5.674341374092009
COc1ccc(/C=N/n2cnnc2S)cc1Br,C05547921_decoy,CP3A4,Decoy,0,-8.04373,-6.29,-1.56,-4.769815937887725
CC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)cc1,C00037491_decoy,CP3A4,Decoy,0,-6.55559,-7.26,-2.09,-5.620889505890935
C=CCN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21,C05302704_decoy,CP3A4,Decoy,0,-8.60965,-7.87,-1.78,-6.332576114621365
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)[C@H]3CS(=O)(=O)[C@@H]32)cc1,C05179805_decoy,CP3A4,Decoy,0,-7.19486,-8.17,,99.0
CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(C)cc1OC,C06697473_decoy,CP3A4,Decoy,0,-6.47975,-7.06,-1.16,-5.548791467677871
Cc1ccc2c(c1)CCCN2CC(=O)N(C)[C@H]1CCS(=O)(=O)C1,C07214230_decoy,CP3A4,Decoy,0,-7.39342,-8.74,-2.01,-6.71847091881568
CC1(C)CC(=O)CC(C)(C)N1C(=O)CSc1ncccn1,C08768584_decoy,CP3A4,Decoy,0,-5.11047,-7.05,-2.67,-5.095697358641
COc1ccsc1/C=C(/C#N)S(=O)(=O)c1ccccn1,C06143284_decoy,CP3A4,Decoy,0,-7.82006,-6.18,-2.94,-6.286777296131271
COC(=O)[C@@H]1C(=O)[C@@H](/C=N/C2CCCCC2)C(=O)CC1(C)C,C04638331_decoy,CP3A4,Decoy,0,-7.55204,-7.7,-1.58,-6.271939363131928
C[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)CCC1=O,C13842763_decoy,CP3A4,Decoy,0,-7.00998,-7.28,-1.68,-5.626949597177603
CN(C)C=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,C16163101_decoy,CP3A4,Decoy,0,-6.40483,-8.61,-2.03,-7.92344987036702
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1,C16676190_decoy,CP3A4,Decoy,0,-7.75123,-7.63,-1.38,-2.017369321815908
COc1ccccc1N(C(=O)C(C)C)[C@@H]1C=CS(=O)(=O)C1,C16890177_decoy,CP3A4,Decoy,0,-6.62313,-7.26,-1.34,-5.599320863644601
C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1,C15433872_decoy,CP3A4,Decoy,0,-7.4163,-7.56,-1.93,-6.248403781806562
Cc1ccc(-c2cnnn2-c2ccc(C(=O)N(C)C)cc2)cc1,C24642996_decoy,CP3A4,Decoy,0,-6.67824,-7.84,-2.97,-6.1503224351826224
Cc1csc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)n1,C24707555_decoy,CP3A4,Decoy,0,-8.62243,-6.86,-1.8,-5.945093559317315
C[C@H]1CN(Cc2nnc(-c3ccc(Br)s3)o2)CCO1,C25756140_decoy,CP3A4,Decoy,0,-8.5325,-5.85,-1.54,-4.883181823659686
C[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2ncn(C)c2Cl)C1,C26860050_decoy,CP3A4,Decoy,0,-7.51503,-7.31,-2.79,-5.759809712168591
O=C1O[C@H](C(=O)N(Cc2ccco2)C2CC2)Cc2ccccc21,C29011450_decoy,CP3A4,Decoy,0,-6.71143,-10.22,-2.68,-6.835660651045147
Cc1noc(C)c1[C@@H]1CCCN1S(=O)(=O)c1cc(F)ccc1F,C33270375_decoy,CP3A4,Decoy,0,-7.53702,-8.2,-2.36,-6.27441067862327
COC(=O)c1cc(Cl)cc([N+](=O)[O-])c1I,C35333573_decoy,CP3A4,Decoy,0,-6.10015,-6.53,-3.17,-4.564501128077455
C/C(=C\c1cccs1)C(=O)N1CCN(C(=O)c2ccco2)CC1,C36172115_decoy,CP3A4,Decoy,0,-7.80591,-6.89,-2.07,-6.246523164534834
CN(c1nc2ccccn2c1CCl)[C@@H]1CCS(=O)(=O)C1,C36870355_decoy,CP3A4,Decoy,0,-7.37066,-7.89,-0.86,-5.79394431341884
C[C@H]1CN(C(=O)CSc2ncnc3sccc23)C[C@H](C)O1,C03495825_decoy,CP3A4,Decoy,0,-8.18398,-7.06,-2.99,-6.074895326229635
C=CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1,C04696866_decoy,CP3A4,Decoy,0,-7.00408,-8.88,-1.1,-6.684050935781221
CN(C)S(=O)(=O)N1C[C@H](c2ccc(F)cc2)OCC1(C)C,C41175407_decoy,CP3A4,Decoy,0,-6.96772,-7.43,-1.84,-5.548684685794649
Cn1nc(C(=O)Oc2cccc(Br)c2)ccc1=O,C42487301_decoy,CP3A4,Decoy,0,-6.51868,-6.37,-2.16,-4.214853149914528
Cn1cc(-c2nc(C(=O)N3CCC[C@H]3c3ccsc3)cs2)cn1,C45061130_decoy,CP3A4,Decoy,0,-8.21525,-7.02,-3.09,-6.288856107910338
C[C@@H]1CN(C(=O)Cc2csc(-c3ccco3)n2)[C@H](C)CO1,C45449753_decoy,CP3A4,Decoy,0,-6.89458,-6.54,-4.12,-5.683985668481308
Cc1cc(CS(=O)(=O)Cc2nc3ccccc3s2)no1,C46110415_decoy,CP3A4,Decoy,0,-7.26626,-7.76,-3.2,-5.195458065335826
Cc1nn(C)c(Cl)c1S(=O)(=O)N(C)C1CCCCC1,C47331685_decoy,CP3A4,Decoy,0,-7.17828,-6.35,-1.44,-5.372548478083155
Cc1csc(S(=O)(=O)[C@@H](C)C(=O)N2CCCCCC2)n1,C47941479_decoy,CP3A4,Decoy,0,-7.94931,-7.21,-0.72,-5.805364164737117
Cc1csc(S(=O)(=O)[C@H](C)C(=O)N2CCCCCC2)n1,C47941480_decoy,CP3A4,Decoy,0,-7.06787,-7.86,-4.01,-5.713603629354795
Cc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccc(F)c(F)c1,C48665207_decoy,CP3A4,Decoy,0,-6.8331,-7.79,-2.9,-5.228538676592094
C[C@@H]1COCCN1Cc1nc(-c2cc(Br)cs2)no1,C48707257_decoy,CP3A4,Decoy,0,-8.33134,-6.14,-2.94,-6.865323655057435
Cc1nc(CSc2nc3sccc3c(=O)n2C)oc1C,C48987711_decoy,CP3A4,Decoy,0,-7.14606,-7.3,-4.41,-5.079991639228253
O=C1CS/C(=N\S(=O)(=O)c2cccs2)N1c1ccccc1,C12438296_decoy,CP3A4,Decoy,0,-8.25288,-8.09,-2.33,-6.130918821298335
CCN1C(=O)[C@H](C)S/C1=N\S(=O)(=O)c1ccc(C)cc1,C16679929_decoy,CP3A4,Decoy,0,-7.39799,-7.86,-1.42,-5.857022634593852
C[C@@H]1CN(C(=O)CSc2ncnc3ccccc23)C[C@H](C)O1,C12655820_decoy,CP3A4,Decoy,0,-7.35386,-8.33,-4.55,-5.970654190800599
N#CCCn1c(C2CCCCC2)nc2cc3c(cc21)OCCO3,C57804403_decoy,CP3A4,Decoy,0,-8.05802,-8.51,-3.97,-6.054940472524935
CC(C)(C)C[C@@H]1CCCN1C(=O)c1cnc2ccccn2c1=O,C58393906_decoy,CP3A4,Decoy,0,-6.76826,-7.4,-2.68,-5.641907054024898
COc1cc2c(cc1OC)C1(CCCCC1)CN(S(C)(=O)=O)C2,C62160144_decoy,CP3A4,Decoy,0,-7.73276,-7.9,-0.67,-6.018541977383261
CCC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccncc1)C2=O,C41248918_decoy,CP3A4,Decoy,0,-7.30733,-7.73,-2.23,-6.177865369529048
CC(=O)Oc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1,C00460182_decoy,CP3A4,Decoy,0,-7.83234,-7.28,-1.08,-6.112819870986418
CCn1c(-c2csc(N(C)C(C)=O)n2)nc2cc(F)ccc21,C63640516_decoy,CP3A4,Decoy,0,-7.4458,-6.72,-4.77,-5.734103220166747
Cc1ccc(OS(=O)(=O)c2cn(C)c(C)n2)c(Br)c1,C66086417_decoy,CP3A4,Decoy,0,-7.78696,-6.29,-3.27,-5.171718908807836
Cc1nn(C)c(C)c1[C@H](C)C(=O)N1C[C@H](c2ccccc2)OC[C@@H]1C,C66709864_decoy,CP3A4,Decoy,0,-7.82179,-8.97,-4.43,-6.994368108712102
CCCC[C@@H](CC)Cn1c(=O)c2cc3c(=O)n(C[C@H](CC)CCCC)c(=O)c3cc2c1=O,C01689011_decoy,CP3A4,Decoy,0,-9.03571,-8.26,-2.14,-10.505376805752816
CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2cc1OC(=O)OCC,C02886645_decoy,CP3A4,Decoy,0,-9.98158,-8.03,-4.62,-8.097587141168257
CCC(C)(C)c1ccc(OCCOCCN2C(=O)c3ccccc3C2=O)c(C(C)(C)CC)c1,C02903753_decoy,CP3A4,Decoy,0,-9.5516,-8.38,-1.43,-8.33925093716038
CCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC,C08384235_decoy,CP3A4,Decoy,0,-8.50744,-7.42,-2.05,-9.496750588886536
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1,C08739522_decoy,CP3A4,Decoy,0,-8.30841,-9.75,-4.73,-8.805335351919066
CCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccccc1OCc1ccccc1Cl,C02610821_decoy,CP3A4,Decoy,0,-10.9096,-10.2,-2.61,-10.539050685991258
C=CCn1c(SCCCCOc2ccccc2C)nc2scc(-c3ccc(C)cc3)c2c1=O,C08950545_decoy,CP3A4,Decoy,0,-11.1704,-9.02,-3.06,-9.340087068681846
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC)cc1,C09393215_decoy,CP3A4,Decoy,0,-10.7152,-7.92,-3.13,-11.249062902663274
CCC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)CC)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1,C12658481_decoy,CP3A4,Decoy,0,-11.776,-9.85,-1.5,-11.692255218782194
COc1ccc(-c2nnc(SCC(=O)[C@@H](c3ccccc3)C(C)C)n2-c2ccccc2C(C)C)cc1,C03268492_decoy,CP3A4,Decoy,0,-10.5779,-8.89,-3.95,-8.982987812680461
CCCCCCOc1ccc(C(=O)Oc2c(C=O)ccc3ccccc23)cc1Br,C14781727_decoy,CP3A4,Decoy,0,-8.95823,-8.39,-3.28,-10.951721924711784
C[C@@]1(COC(=O)c2ccccc2)CCC[C@@]2(C)[C@@H](CCc3ccoc3)[C@@H](COC(=O)c3ccccc3)CC[C@@H]12,C16041169_decoy,CP3A4,Decoy,0,-10.441,-10.91,-2.3,-10.73000833576542
c1ccc(-c2cc3ccccc3n2C[C@@H](CN(c2ccccc2)c2ccccc2)OC[C@H]2CO2)cc1,C16492863_decoy,CP3A4,Decoy,0,-8.96199,-9.66,-4.22,-9.459895667096776
CCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C)cc1)C(=O)C[C@H](C)CC(C)(C)C,C16501468_decoy,CP3A4,Decoy,0,-10.1253,-8.74,-3.86,-9.211808845479212
CCCCCCc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(N(CC)CC)cc3)cc2)cc1,C16638410_decoy,CP3A4,Decoy,0,-7.63307,-8.35,-2.19,-6.718390559611533
CCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CCSC)c1,C22857755_decoy,CP3A4,Decoy,0,-9.25358,-8.1,-3.01,-7.417504573650174
C=CCn1c(SCc2ccc(C(=O)OC)cc2OC)nnc1-c1cc(-c2ccccc2)nc2ccccc12,C25165596_decoy,CP3A4,Decoy,0,-9.57761,-5.52,-4.34,-6.973688885085716
CCCC[C@H](CC)C(=O)N(CCC)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1C,C33615363_decoy,CP3A4,Decoy,0,-8.78067,-9.78,-3.48,-9.087761219215109
CCCCCN(CCCCC)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCOCC2)n1,C33691691_decoy,CP3A4,Decoy,0,-8.00079,-7.38,-2.66,-7.991613619816128
CCCCCCC(=O)N(CCCCCC)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1,C35040294_decoy,CP3A4,Decoy,0,-9.48332,-8.76,-3.7,-8.961274741558292
CCCCCCC(=O)N(CCCCC)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1,C35066934_decoy,CP3A4,Decoy,0,-8.96171,-9.21,-4.62,-8.479975563601144
CCCCC(=O)N(CCC(C)C)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1,C35073148_decoy,CP3A4,Decoy,0,-8.85718,-8.84,-3.21,-8.81098759186688
CCCCCC(=O)N(CC(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1CC,C35089739_decoy,CP3A4,Decoy,0,-9.10847,-9.19,-3.84,-9.045562235036098
CCCCCCN(C(=O)/C=C/c1ccccc1)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1,C35092495_decoy,CP3A4,Decoy,0,-9.75805,-8.24,-3.35,-9.534678735380233
CCCCCCN(C(=O)CCC)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1CC,C35689286_decoy,CP3A4,Decoy,0,-8.79671,-8.75,-2.64,-8.290447826912468
C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)[C@@H](CC)CCCC,C35770811_decoy,CP3A4,Decoy,0,-9.58383,-8.94,-2.6,-9.713680777330888
CCC/C=C/[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c1ccccc1Cl)C1CCCCC1,C36492178_decoy,CP3A4,Decoy,0,-9.14323,-9.48,-4.55,-8.85335970494367
CCCCCCN(C(=O)CCl)[C@H](C(=O)NC(C)(C)C)c1cc2ccccc2c2ccccc12,C36517303_decoy,CP3A4,Decoy,0,-9.48669,-9.09,-2.23,-9.128768990711638
CCCCNC(=O)[C@@H](C1CCCCC1)N(C(=O)/C(=C\c1ccccc1)c1ccccc1)c1ccccc1Cl,C36540521_decoy,CP3A4,Decoy,0,-10.5623,-10.16,-2.65,-11.070442790017191
CCCCNC(=O)[C@@H](C1CCCCC1)N(C(=O)/C(=C/c1ccccc1)c1ccccc1)c1ccccc1Cl,C36540522_decoy,CP3A4,Decoy,0,-10.226,-9.88,-3.42,-11.698126598562212
CCCCC[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)C=C(C)C)c1ccccc1Cl,C36546935_decoy,CP3A4,Decoy,0,-8.79956,-8.45,-3.48,-8.402236456677862
C=C(C)C(=O)N(c1ccccc1Cl)[C@H](C(=O)NC(C)(C)CC(C)(C)C)C(CC)CC,C36548893_decoy,CP3A4,Decoy,0,-8.199,-8.46,-2.86,-8.10727400094726
CCCN(C(=O)Cc1ccc(Br)cc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)C1CCCCC1,C36567118_decoy,CP3A4,Decoy,0,-9.36938,-9.73,-2.11,-8.91384779193868
CCCN(C(=O)C[C@H](C)c1ccccc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1,C36572518_decoy,CP3A4,Decoy,0,-8.77939,-10.36,-2.71,-9.311240418915792
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)/C(=C/c1ccccc1)c1ccccc1)C(C)(C)C,C36579237_decoy,CP3A4,Decoy,0,-9.34752,-9.6,-1.54,-10.44467675125925
CCC/C=C/[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)Cc1ccccc1C)C(C)(C)C,C36581223_decoy,CP3A4,Decoy,0,-8.20858,-10.31,-2.43,-8.601600348581501
CCC(CC)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(C)(C)C,C36581468_decoy,CP3A4,Decoy,0,-9.43407,-8.71,-2.17,-9.35984460683469
CCCCCC(=O)N([C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1C)C(C)(C)C,C36590807_decoy,CP3A4,Decoy,0,-8.84603,-9.76,-2.2,-9.39192825275634
CCCCc1ccc2c(c1)s/c(=N/C(=O)Cc1ccc(SCC)cc1)n2CC(=O)OC,C39735951_decoy,CP3A4,Decoy,0,-9.9366,-8.58,-3.71,-8.16528176802278
CCCC/N=C1\S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)C(=O)N1CCCC,C39858946_decoy,CP3A4,Decoy,0,-10.6565,-9.65,-3.88,-9.533245809057648
CCCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCC)cc1OC,C39913188_decoy,CP3A4,Decoy,0,-9.62015,-8.34,-4.08,-8.681512959686708
CCCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCCC)cc1OC,C39913286_decoy,CP3A4,Decoy,0,-10.1574,-8.77,-3.46,-10.072234872017283
COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1,C33854405_decoy,CP3A4,Decoy,0,-12.2998,-9.11,-2.52,-9.30009439193001
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S,C40006172_decoy,CP3A4,Decoy,0,-10.0523,-8.32,-2.24,-8.30132850687724
CCCCCOc1ccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OCC,C40044256_decoy,CP3A4,Decoy,0,-10.7204,-9.05,-2.57,-10.876905024032084
CCCCOc1ccc([C@@H]2c3c(oc4c(C)c(C)ccc4c3=O)C(=O)N2CCc2ccccc2)cc1OCC,C40065878_decoy,CP3A4,Decoy,0,-10.7289,-8.7,-3.6,-8.879618610491258
C/C=C/c1ccc(OCCCCn2c(COc3ccccc3Cl)nc3ccccc32)c(OC)c1,C40233059_decoy,CP3A4,Decoy,0,-9.64856,-10.08,-4.18,-9.284820344350518
CCC/C=C/[C@H](C(=O)NC(C)(C)C)N(C(=O)/C(=C/c1ccccc1)c1ccccc1)c1ccccc1,C36604111_decoy,CP3A4,Decoy,0,-9.07698,-9.67,-2.69,-10.182486386953078
CC[C@H](C(=O)N(c1ccccc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1C)c1ccccc1,C36607082_decoy,CP3A4,Decoy,0,-9.11205,-10.36,-3.33,-10.20714566950948
CC[C@@H](C(=O)N(c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C)c1ccccc1,C36607161_decoy,CP3A4,Decoy,0,-9.27249,-10.02,-2.6,-10.180766220832194
CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1,C06193390_decoy,CP3A4,Decoy,0,-9.38814,-9.73,-5.18,-8.7536148983557
CCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C,C09914361_decoy,CP3A4,Decoy,0,-9.91144,-9.83,-3.62,-9.42001683798218
CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)cc1Br,C14554877_decoy,CP3A4,Decoy,0,-9.99534,-8.45,-2.25,-8.389535512277577
O=C(Cc1ccc(N2CCC([NH2+]Cc3scnc3-c3ccccc3)CC2)cc1)NCc1ccccn1,C14988227_decoy,CP3A4,Decoy,0,-11.6589,-10.43,-2.49,-9.47026713677798
C[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(NCCc4ccccn4)[nH+]c3[C@@H](C)[C@@H]2[C@H]1O,C20504504_decoy,CP3A4,Decoy,0,-11.1663,-9.78,-1.44,-10.958370413550288
COc1ccc(/C=C2/Sc3ccc(C(=O)NCCC[NH+]4C[C@H](C)C[C@H](C)C4)cc3NC2=O)cc1OC,C20736452_decoy,CP3A4,Decoy,0,-11.8686,-9.66,-2.81,-9.066993389051044
CC[C@H](C)CNC(=O)[C@@H]1CSC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)[NH2+]1,C35374758_decoy,CP3A4,Decoy,0,-9.51018,-9.38,-3.49,-8.277457224349364
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1,C12872658_decoy,CP3A4,Decoy,0,-10.4909,-8.74,-4.19,-9.09514934823858
COc1cccc([C@@H](CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)[NH+]2CCCC2)c1,C27340551_decoy,CP3A4,Decoy,0,-9.82065,-9.64,-2.84,-8.970447614269437
Cc1ccc([C@H](CNI)N2CC[NH2+][C@H](S(=O)(=O)Oc3ccccc3)C2)cc1,C39531986_decoy,CP3A4,Decoy,0,-9.35657,-9.37,-3.35,-8.551434352549775
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@H]([NH2+]CCO)C[C@@H](c3ccc(OC(F)(F)F)cc3)N21,C39560782_decoy,CP3A4,Decoy,0,-9.35949,-8.81,-1.45,-8.114435322670989
O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39602466_decoy,CP3A4,Decoy,0,-10.2338,12.56,-2.33,1.046515958844691
O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39602469_decoy,CP3A4,Decoy,0,-11.041,-2.2,-2.82,-4.109292878955466
COc1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC23CC[NH2+]CC3)cc1OC,C39634466_decoy,CP3A4,Decoy,0,-10.6748,-10.21,-3.11,-9.361251163218888
COc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(Br)cc3)CC23CC[NH2+]CC3)cc1OC,C39634531_decoy,CP3A4,Decoy,0,-10.126,-9.54,-3.48,-9.311915278398256
Cc1ccc(Oc2ncccc2C(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(C)cc3)C3(CC[NH2+]CC3)C2)cc1,C39639371_decoy,CP3A4,Decoy,0,-10.3354,-12.06,-4.05,-9.80308892519048
Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)cc1,C39639393_decoy,CP3A4,Decoy,0,-10.6981,-11.98,-2.81,-9.987044721026658
CCOc1cc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)ccc1OC,C39653236_decoy,CP3A4,Decoy,0,-10.5237,-10.62,-3.7,-9.793033486364465
CCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(Br)cc3)CC23CC[NH2+]CC3)cc1,C39653789_decoy,CP3A4,Decoy,0,-10.0238,-10.24,-3.26,-8.89038649518447
CCOc1cccc(C(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(Br)cc3)C3(CC[NH2+]CC3)C2)c1,C39657155_decoy,CP3A4,Decoy,0,-11.0028,-9.82,-3.47,-9.699002057137232
CCOc1cccc(C(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(Br)cc3)C3(CC[NH2+]CC3)C2)c1,C39657159_decoy,CP3A4,Decoy,0,-10.4705,-9.27,-3.57,-8.400030256057441
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](C(=O)NCCSCc2ccccc2)C2(CC[NH2+]CC2)C1,C39658718_decoy,CP3A4,Decoy,0,-8.84428,-10.16,-1.62,-8.593496660877687
O=C(NCCSCc1ccccc1)[C@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2,C39658772_decoy,CP3A4,Decoy,0,-9.04208,-11.13,-2.89,-8.86459491842358
N#C[C@H](NC(=O)[C@@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC12CC[NH2+]CC2)c1ccccc1,C39662495_decoy,CP3A4,Decoy,0,-9.9283,-9.91,-1.75,-8.816236846414867
Cc1cccc(CC(=O)N2C[C@@H](C(=O)NC[C@@H](c3ccccc3)N3CCOCC3)C3(CC[NH2+]CC3)C2)c1,C39664492_decoy,CP3A4,Decoy,0,-9.99076,-10.11,-2.24,-9.532808034509138
C[C@@H](CNC(=O)[C@H]1CN(C(=O)c2ccc(Br)cc2)CC12CC[NH2+]CC2)Oc1ccccc1,C39665146_decoy,CP3A4,Decoy,0,-10.4509,-10.64,-1.65,-9.55640030892948
Cc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)c3ccc(Br)cc3)CC23CC[NH2+]CC3)cc1,C39666047_decoy,CP3A4,Decoy,0,-9.97915,-9.44,-2.49,-9.275529840059116
Cc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3c(Cl)ccc(C)c3F)CC23CC[NH2+]CC3)cc1,C39666104_decoy,CP3A4,Decoy,0,-10.4748,-11.37,-2.36,-11.089813442375547
Cc1ccc(O[C@@H](C)CNC(=O)[C@H]2CN(C(=O)c3c(Cl)ccc(C)c3F)CC23CC[NH2+]CC3)cc1,C39666106_decoy,CP3A4,Decoy,0,-9.30151,-10.02,-2.39,-9.006416515649928
O=C(NC[C@@H]1OCCc2ccccc21)[C@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2,C39669071_decoy,CP3A4,Decoy,0,-10.1139,-10.51,-2.96,-10.191798504674496
O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC12CC[NH2+]CC2,C39673237_decoy,CP3A4,Decoy,0,-10.2032,-9.55,-2.62,-8.304424679976279
CC(C)[C@@H](Oc1ccccc1)C(=O)N1C[C@H](C(=O)NCc2ccc(OC(F)F)cc2)C2(CC[NH2+]CC2)C1,C39673409_decoy,CP3A4,Decoy,0,-9.44239,-10.29,-2.76,-9.474233552863112
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3ccc(Br)cc3)CC23CC[NH2+]CC3)cc1,C39675276_decoy,CP3A4,Decoy,0,-10.4973,-9.69,-4.02,-9.065601927435416
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3ccc(C)c(F)c3F)CC23CC[NH2+]CC3)cc1,C39675342_decoy,CP3A4,Decoy,0,-10.3985,-10.15,-2.36,-9.18642001860456
Cc1ccc(C)c(CCNC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3F)CC23CC[NH2+]CC3)c1,C39676927_decoy,CP3A4,Decoy,0,-9.58348,-11.29,-3.92,-9.745884228391123
Cc1ccc(C)c(CCNC(=O)[C@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)c1,C39677047_decoy,CP3A4,Decoy,0,-10.5818,-10.55,-3.43,-10.961919269464763
O=C(NCc1cccc(OC(F)F)c1)[C@@H]1CN(C(=O)c2ccc(Br)cc2)CC12CC[NH2+]CC2,C39678472_decoy,CP3A4,Decoy,0,-9.4536,-9.73,-2.67,-8.248800559315837
Cc1ccccc1CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2Br)C2(CC[NH2+]CC2)C1,C39683772_decoy,CP3A4,Decoy,0,-11.1015,-10.4,-3.9,-12.63892957588494
O=C(NCCOc1cccc(F)c1)[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2F)CC12CC[NH2+]CC2,C39685338_decoy,CP3A4,Decoy,0,-9.5052,-10.88,-4.03,-9.103765977081949
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)c2ccc(Br)c(C)c2)CC12CC[NH2+]CC2,C39686566_decoy,CP3A4,Decoy,0,-10.2664,-10.51,-3.59,-10.046434106131912
O=C(NCc1ccc(-n2cccc2)cc1)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2,C39690341_decoy,CP3A4,Decoy,0,-10.1217,-10.3,-0.96,-8.288888100307144
Cc1ccccc1CCNC(=O)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39691238_decoy,CP3A4,Decoy,0,-8.56039,-9.96,-3.58,-8.03185823227487
CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)c3c(Br)c(C)nn3CC)CC23CC[NH2+]CC3)cc1,C39696206_decoy,CP3A4,Decoy,0,-11.5552,-11.03,-1.82,-9.660719190509315
CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)cc1,C39696227_decoy,CP3A4,Decoy,0,-10.1311,-12.3,-3.11,-9.877741924298189
CC(C)(C)SCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2,C39696526_decoy,CP3A4,Decoy,0,-8.17188,-9.05,-3.43,-8.120085427817006
C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1,C46780789_decoy,CP3A4,Decoy,0,-10.2335,-10.09,-1.7,-8.44752966066617
C[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NCCC1=CCCCC1,C63383685_decoy,CP3A4,Decoy,0,-9.85592,-11.82,-2.86,-9.384066142484157
CC(C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccccc1,C63384321_decoy,CP3A4,Decoy,0,-10.0955,-11.1,-2.12,-10.943084845076667
CC(C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccccc1,C63384323_decoy,CP3A4,Decoy,0,-9.54304,-13.69,-3.49,-12.296755745552828
CC[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21,C63384339_decoy,CP3A4,Decoy,0,-10.6448,-9.2,-3.85,-9.821310685956789
CCCC[NH+](CCCC)CCCNC(=O)c1ccc(C[S@+]([O-])c2ccc(Br)cc2)o1,C09115598_decoy,CP3A4,Decoy,0,-9.50217,-6.95,-3.76,-7.05253535030195
Cc1nonc1C[NH+](C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N[C@H](C)c1cccs1,C11966519_decoy,CP3A4,Decoy,0,-11.0527,-9.3,-4.25,-9.406640295103298
COc1ccc(C[NH+](C)CC(=O)Nc2ccc(Sc3ccc(C)c(C)c3)cc2)c(OC)c1OC,C13072769_decoy,CP3A4,Decoy,0,-9.95073,-9.26,-3.47,-9.256947653855384
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1,C09272707_decoy,CP3A4,Decoy,0,-10.5198,-9.4,-4.74,-9.94308278496481
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,C13499445_decoy,CP3A4,Decoy,0,-9.55308,-11.19,-3.22,-9.203042398871458
CCC[C@H](c1nnnn1CCc1ccccc1)[NH+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1,C13499613_decoy,CP3A4,Decoy,0,-10.0694,-9.91,-1.57,-10.56079475137346
CCC[C@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,C13500978_decoy,CP3A4,Decoy,0,-8.75986,-10.82,-2.12,-9.267252356758524
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1,C09361125_decoy,CP3A4,Decoy,0,-10.3313,-9.37,-4.68,-10.002679730921065
CCC[NH+](CCC)CCN1C(=O)c2cc3sc(CC)cc3n2C[C@@]1(C)C(=O)NC1CCCCC1,C21526062_decoy,CP3A4,Decoy,0,-10.7184,-8.48,-3.26,-8.795575784098478
Clc1ccc(OCc2ccccc2)c(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1,C22108975_decoy,CP3A4,Decoy,0,-7.94441,-9.18,-2.1,-8.245965742489329
CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1,C22109284_decoy,CP3A4,Decoy,0,-11.111,-7.5,-1.57,-8.406578663885687
CCC[NH+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)C[C@H](O)COc1ccccc1,C35760715_decoy,CP3A4,Decoy,0,-8.13651,-9.75,-4.08,-8.262659045551679
CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[NH+](C[C@@H](O)COC(C)(C)C)C1CC1,C35777496_decoy,CP3A4,Decoy,0,-9.30024,-9.43,-5.1,-9.279068475143426
CCC[C@@H](O)C[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1,C35778329_decoy,CP3A4,Decoy,0,-9.92314,-9.55,-4.13,-8.77571381640526
C=C[C@](C)(O)C[NH+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C,C35789485_decoy,CP3A4,Decoy,0,-8.75205,-8.37,-3.7,-8.748102186705058
CCC[NH+](Cc1ccc(OC)cc1)Cc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)o1,C36167682_decoy,CP3A4,Decoy,0,-9.53867,-9.62,-3.17,-8.751609621731019
COc1cccc(C[NH+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C(C)C)c1OC,C36202373_decoy,CP3A4,Decoy,0,-9.01988,-8.61,-4.83,-8.22112017572702
COCC[NH+](Cc1ccc(C)o1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1,C36202437_decoy,CP3A4,Decoy,0,-9.50784,-10.39,-1.76,-8.562031110671397
C=CCOC[C@@H](O)C[NH+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1,C36301841_decoy,CP3A4,Decoy,0,-10.2474,-8.8,-4.54,-9.123624945514656
CCC[C@H](O)C[NH+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F,C36302672_decoy,CP3A4,Decoy,0,-9.75627,-8.84,-4.56,-10.116970682351418
CCC[C@@H](O)C[NH+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F,C36302674_decoy,CP3A4,Decoy,0,-9.00831,-8.62,-4.37,-9.570442646863398
CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[NH+](Cc1ccco1)C[C@H](O)COC(C)C,C36303390_decoy,CP3A4,Decoy,0,-9.08855,-8.96,-4.93,-9.115774451780798
CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[NH+](C[C@@H](O)COCC(C)C)C(C)C,C36303446_decoy,CP3A4,Decoy,0,-9.69186,-9.19,-2.74,-9.866532494046664
C=CCC[C@H](O)C[NH+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1,C36303604_decoy,CP3A4,Decoy,0,-9.77677,-8.94,-3.9,-9.430429056439378
Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1C[NH+](CC1CC1)C[C@H](O)COC(C)(C)C,C36303606_decoy,CP3A4,Decoy,0,-9.26518,-8.91,-2.2,-8.558383276018171
COc1ccc(Oc2c(C[NH+](CC3CC3)C[C@H](O)COC(C)(C)C)c(C)nn2-c2ccccc2)cc1,C36304641_decoy,CP3A4,Decoy,0,-9.14005,-8.98,-2.99,-8.297757098615238
CC[C@H](C)[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC(C)C,C36305780_decoy,CP3A4,Decoy,0,-10.0312,-8.98,-2.87,-9.227824754750236
Cc1cccc(Oc2c(C[NH+](CC3CC3)C[C@H](O)COCC(C)C)c(-c3ccccc3)nn2C)c1,C36306566_decoy,CP3A4,Decoy,0,-9.91778,-9.35,-3.16,-9.470977436284254
CC(C)OC[C@H](O)C[NH+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1,C36307884_decoy,CP3A4,Decoy,0,-9.38895,-8.9,-2.08,-9.195242606340614
C=CCOC[C@@H](O)C[NH+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1,C36307905_decoy,CP3A4,Decoy,0,-10.0829,-8.7,-5.74,-9.477347158686728
CC(C)OC[C@@H](O)C[NH+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1,C36307983_decoy,CP3A4,Decoy,0,-8.33078,-8.84,-3.88,-8.225240227505752
C=CCC[C@@H](O)C[NH+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C,C36309407_decoy,CP3A4,Decoy,0,-10.7191,-8.83,-4.08,-9.392029451961594
O[C@@H](COCc1ccccc1)C[NH+](Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1,C36313038_decoy,CP3A4,Decoy,0,-8.72134,-9.4,-2.71,-8.110518781058422
Cc1ccc(Oc2c(C[NH+](C[C@H](O)COCC(C)C)C[C@H]3CCCO3)c(-c3ccccc3)nn2C)cc1,C36316071_decoy,CP3A4,Decoy,0,-10.8882,-9.78,-4.18,-10.258584754697862
C=CCOC[C@H](O)C[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C,C36316115_decoy,CP3A4,Decoy,0,-8.57279,-7.75,-4.6,-7.880884522274997
CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[NH+](C[C@H](O)COC(C)(C)C)C(C)C,C36316268_decoy,CP3A4,Decoy,0,-8.20634,-8.86,-1.64,-8.79298854429424
C=CCOC[C@@H](O)C[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C,C36316386_decoy,CP3A4,Decoy,0,-9.14335,-8.64,-3.04,-8.890426577974468
CCC[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)COC(C)C,C36316425_decoy,CP3A4,Decoy,0,-9.45754,-9.17,-4.83,-8.707116085174732
C=CCOC[C@H](O)C[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C,C36316465_decoy,CP3A4,Decoy,0,-9.84029,-8.37,-3.05,-9.293458412722249
CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[NH+](CC1CC1)C[C@H](O)COC(C)C,C36316482_decoy,CP3A4,Decoy,0,-9.36136,-9.11,-4.37,-9.506489768334143
CCC[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)COCC(C)C,C36316507_decoy,CP3A4,Decoy,0,-9.29164,-8.49,-4.16,-8.057678813504102
CC[C@@H](C)[NH+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)COCC(C)C,C36342010_decoy,CP3A4,Decoy,0,-9.38196,-8.18,-3.74,-9.605299251095603
CCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH+](C[C@H](O)COCC(C)C)C(C)C,C36345805_decoy,CP3A4,Decoy,0,-9.31521,-9.31,-3.93,-9.463388169618206
CCCC[C@H](O)C[NH+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1,C36346269_decoy,CP3A4,Decoy,0,-8.73919,-8.5,-3.47,-8.31391013939035
CCCC[C@@H](O)C[NH+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1,C36346270_decoy,CP3A4,Decoy,0,-9.0384,-8.13,-3.51,-9.356775221311295
C#CCOC[C@H](O)C[NH+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C,C36346476_decoy,CP3A4,Decoy,0,-9.33716,-8.31,-3.66,-9.145683857672427
CCc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1C[NH+](C[C@@H](O)COC(C)C)C(C)C,C36346508_decoy,CP3A4,Decoy,0,-9.10416,-8.03,-4.59,-8.954860874831196
C=CCC[C@@H](O)C[NH+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C,C35777099_decoy,CP3A4,Decoy,0,-10.2252,-9.48,-4.34,-9.315148769063928
Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[NH+](CC(C)C)C[C@H](O)COC(C)C,C36303963_decoy,CP3A4,Decoy,0,-9.16858,-8.81,-4.09,-8.183236734973592
C=CCC[C@H](O)C[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C,C36316353_decoy,CP3A4,Decoy,0,-10.0952,-9.13,-3.12,-9.469564034314518
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3ccco3)c2c1=O,C02696196_decoy,CP3A4,Decoy,0,-10.1779,-8.68,-3.87,-8.746797334801984
Cc1cc2oc(=O)cc(COC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)c2cc1C(C)C,C03380746_decoy,CP3A4,Decoy,0,-8.90791,-9.93,-3.92,-8.076599370327758
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccccc1,C02937035_decoy,CP3A4,Decoy,0,-9.56966,-2.21,-3.3,-4.495462367488063
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1,C08781007_decoy,CP3A4,Decoy,0,-11.1894,-9.37,-3.12,-8.730399185720433
CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1ccc(OC)c(OC)c1,C08952360_decoy,CP3A4,Decoy,0,-10.4821,-8.04,-3.62,-8.366437634790158
Cc1ccc(S(=O)(=O)NCCc2nnc(S(=O)(=O)Cc3ccccc3Cl)o2)cc1C,C09025235_decoy,CP3A4,Decoy,0,-9.62415,-9.98,-2.69,-8.342783567846217
COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1Br,C09087468_decoy,CP3A4,Decoy,0,-10.937,-6.82,-2.4,-8.60410169809135
CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)cc1,C09117076_decoy,CP3A4,Decoy,0,-9.45921,-10.04,-4.24,-8.690617965199479
Cc1ccccc1-n1c(C)nnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1,C09155180_decoy,CP3A4,Decoy,0,-8.85928,-10.35,-3.16,-8.753418969174051
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc2c(s1)CCCC2,C09283314_decoy,CP3A4,Decoy,0,-11.0251,-9.78,-3.22,-9.454173893989152
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccs2)cc1,C09380793_decoy,CP3A4,Decoy,0,-9.84725,-4.29,-2.0,-5.582684688259088
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,C09544765_decoy,CP3A4,Decoy,0,-11.2013,-10.23,-2.68,-16.396294964734572
Cc1c(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc4c(cc23)CCC4)c(=O)n(-c2ccccc2)n1C,C09633081_decoy,CP3A4,Decoy,0,-9.25382,-10.76,-2.43,-8.689858103657157
CC(C)Sc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)o2)cc1,C09816267_decoy,CP3A4,Decoy,0,-9.35033,1.7,-3.36,-2.7678187710748623
C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1,C09846817_decoy,CP3A4,Decoy,0,-8.72068,-9.23,-3.88,-8.832866837627634
Cc1ccc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C)cc1C,C10055234_decoy,CP3A4,Decoy,0,-10.6253,-10.37,-2.06,-10.817414126317065
C[C@H](OC(=O)Cc1csc(COc2ccc(F)cc2)n1)C(=O)N1CC(=O)Nc2ccccc21,C10756109_decoy,CP3A4,Decoy,0,-8.6457,-9.52,-2.54,-7.5708374852810945
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2c1,C11177541_decoy,CP3A4,Decoy,0,-9.28366,-8.42,-4.08,-6.5428073880591695
CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2c1,C11181119_decoy,CP3A4,Decoy,0,-9.46105,-9.41,-3.24,-9.46706495614318
Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NC[C@H]3COc4ccccc4O3)c12,C11790205_decoy,CP3A4,Decoy,0,-9.65894,-9.26,-3.76,-10.44216695102382
CCc1cccc2c(C(=O)COC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c[nH]c12,C12179089_decoy,CP3A4,Decoy,0,-9.64307,-12.78,-4.5,-9.397455696488288
CCOCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(NC(C)=O)ccc21,C12312561_decoy,CP3A4,Decoy,0,-10.4607,-9.7,-1.7,-9.04242094745496
O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,C13030055_decoy,CP3A4,Decoy,0,-8.95055,-9.53,-3.7,-9.179869701003842
CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1,C13074026_decoy,CP3A4,Decoy,0,-10.9529,-8.89,-3.31,-9.135764045126216
CC(=O)O[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1)c1ccccc1,C13084277_decoy,CP3A4,Decoy,0,-10.0313,-10.31,-3.43,-9.259392649150833
CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)nnc1-c1ccncc1,C14110461_decoy,CP3A4,Decoy,0,-10.6521,-9.47,-4.6,-10.014616166666354
CC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1,C15185331_decoy,CP3A4,Decoy,0,-8.99841,-9.8,-2.95,-8.290397628703627
Cn1c(=O)c2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nc(C(C)(C)C)nc2n(C)c1=O,C15280765_decoy,CP3A4,Decoy,0,-9.34705,-9.41,-3.96,-8.498059986401211
CCN(CC)c1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)c(C)c1,C15784115_decoy,CP3A4,Decoy,0,-10.3015,-9.55,-3.54,-9.1608290563553
CC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H]1CCCN1C(=O)c1cccs1,C20325571_decoy,CP3A4,Decoy,0,-10.6016,-9.31,-4.01,-10.15768042035844
CCc1cccc2c(C(=O)[C@H](OC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)c3ccccc3)c[nH]c12,C22133495_decoy,CP3A4,Decoy,0,-8.64186,-9.04,-2.98,-8.053220954031461
Cc1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,C22387816_decoy,CP3A4,Decoy,0,-8.46758,-9.12,-4.33,-7.805397887990955
CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1,C23079964_decoy,CP3A4,Decoy,0,-9.87751,-9.41,-2.91,-8.598818723395292
Cc1ccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1,C27017663_decoy,CP3A4,Decoy,0,-10.8026,-8.96,-5.04,-8.559425856095446
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1-c1ccccc1,C29302275_decoy,CP3A4,Decoy,0,-9.90374,27.06,-4.23,6.489033456901746
CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1S(=O)(=O)N(C)C,C32421704_decoy,CP3A4,Decoy,0,-10.8088,-9.22,-2.68,-8.289919395102187
CCOc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C,C32537640_decoy,CP3A4,Decoy,0,-9.84004,-8.13,-3.52,-10.040030488696404
C[C@H]1CN(c2cc(Cl)nc(SCC(=O)NCc3ccco3)n2)CCN1C(=O)c1ccccc1,C33596224_decoy,CP3A4,Decoy,0,-10.6737,-10.84,-3.28,-9.524066179689518
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)c3c[nH]c4ccccc34)c2)C[C@H](C)O1,C21372708_decoy,CP3A4,Decoy,0,-9.13182,-9.06,-3.59,-8.280876898563445
Cn1c(SCc2nc(C(=O)NCCc3ccccn3)co2)nc2sc3c(c2c1=O)CCCC3,C35491001_decoy,CP3A4,Decoy,0,-10.6464,-9.36,-4.29,-7.697072203545234
Cc1nn(C)c(C)c1CN(Cc1c[nH]c(-c2ccccc2)n1)C(=O)C[C@H]1OC(=O)c2ccccc21,C35496979_decoy,CP3A4,Decoy,0,-8.79914,-11.56,-2.95,-8.954549285517105
COc1ccccc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,C36003783_decoy,CP3A4,Decoy,0,-9.59196,-9.05,-1.65,-8.080929458079012
CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)nc(C(C)C)nc21,C36832940_decoy,CP3A4,Decoy,0,-10.3929,-10.2,-3.81,-8.949114182825689
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cccc(Cl)c3C)CC2)o1,C36846895_decoy,CP3A4,Decoy,0,-9.09792,-8.59,-2.36,-7.638570140501604
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,C36674879_decoy,CP3A4,Decoy,0,-8.84333,-8.99,-4.18,-8.662342550643007
N#CCSc1ccccc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12,C39584044_decoy,CP3A4,Decoy,0,-9.60175,-10.97,-4.94,-9.590766648026628
O=C(NCCc1ccccc1)c1cc2ccc(OC(=O)[C@H]3COc4ccccc4O3)cc2oc1=O,C40894570_decoy,CP3A4,Decoy,0,-9.18188,-11.38,-1.0,-8.100710095132817
CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1C,C28138262_decoy,CP3A4,Decoy,0,-8.81862,-9.9,-2.14,-8.376064627146084
C[C@H](Cc1ccco1)NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21,C35398789_decoy,CP3A4,Decoy,0,-9.55877,-8.82,-3.43,-7.719407634571499
COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccc(OC)c(OC)c2OC)cc1,C64799035_decoy,CP3A4,Decoy,0,-9.79622,-8.55,-2.36,-9.3324927997981
Cc1cc(C)c2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1,C00891761_decoy,CP3A4,Decoy,0,-10.2072,-11.42,-4.29,-8.772465508135015
CN(C)c1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccs4)c(=O)n2C3)cc1,C03841450_decoy,CP3A4,Decoy,0,-9.26486,-9.05,-1.48,-8.088106350083589
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1,C05413649_decoy,CP3A4,Decoy,0,-9.05985,-9.68,-2.18,-8.083189640260924
[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3cccs3)c(OC)c2)/C(=O)N=C2SC(CC)=NN2/1,C08495568_decoy,CP3A4,Decoy,0,-9.82186,-7.81,-2.75,-7.286412383430378
Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCC(C)CC4)s3)CC2=O)cc1,C08906140_decoy,CP3A4,Decoy,0,-11.1053,-9.53,-2.71,-9.183436664119908
Cc1cccc(N2C[C@@H](C(=O)Nc3c4c(nn3-c3ccc(Cl)cc3)CS(=O)(=O)C4)CC2=O)c1,C08910186_decoy,CP3A4,Decoy,0,-9.48726,-11.46,-2.07,-8.805066483453135
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1C,C09392466_decoy,CP3A4,Decoy,0,-8.4437,-8.77,-1.66,-7.297175801755505
COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3C(=O)N1CC2,C09559199_decoy,CP3A4,Decoy,0,-8.96677,-10.23,-2.71,-9.73679894898687
CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(OCc4ccc(F)cc4)c3=O)sc2c1,C09599674_decoy,CP3A4,Decoy,0,-10.2091,-9.29,-3.5,-7.386371896168
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1,C09984526_decoy,CP3A4,Decoy,0,-10.0958,-9.5,-1.88,-8.263220179297068
Cc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)cc1,C14537621_decoy,CP3A4,Decoy,0,-9.0626,2.57,-3.12,-2.88335303407723
O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)c2cccc(F)c2)CC3)CCN1,C14541262_decoy,CP3A4,Decoy,0,-8.51552,-10.79,-3.32,-8.385919827713115
O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)CC1,C15863942_decoy,CP3A4,Decoy,0,-11.4325,-10.35,-2.53,-9.383007833740962
O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,C15955459_decoy,CP3A4,Decoy,0,-9.09895,-10.81,-2.72,-8.275985398354148
COc1ccc(C(=O)N2CCSC23CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC3)cc1,C16491583_decoy,CP3A4,Decoy,0,-10.1975,-8.4,-0.91,-8.173660678727586
C[C@H](NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C)c1ccc2c(c1)CCCC2,C19357955_decoy,CP3A4,Decoy,0,-9.13614,-10.76,-4.16,-9.455124662294764
C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1,C19861530_decoy,CP3A4,Decoy,0,-9.65127,-9.07,-1.95,-8.472114815595834
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc([C@H]4CC(=O)N(c5ccc(C)cc5)C4)s3)CC2=O)cc1,C20583495_decoy,CP3A4,Decoy,0,-10.1569,44.85,-3.16,14.326794248529213
Cc1ccc(N2C[C@H](c3nnc(NC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)s3)CC2=O)cc1,C20584418_decoy,CP3A4,Decoy,0,-9.61041,-11.07,-4.11,-8.44099298263062
Cc1ccc(N2C[C@@H](c3nnc(NC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)s3)CC2=O)cc1,C20584420_decoy,CP3A4,Decoy,0,-9.98051,-12.38,-2.46,-7.609242683748881
Cc1cccc(N2C[C@@H](C(=O)Nc3nnc([C@H]4CC(=O)N(c5ccc(F)cc5)C4)s3)CC2=O)c1C,C20584916_decoy,CP3A4,Decoy,0,-11.0347,25.99,-2.94,5.2140957849986815
Cc1nnc(/N=C(\[O-])C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)s1,C24096630_decoy,CP3A4,Decoy,0,-10.4647,-8.05,-3.94,-8.754886211992048
Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1,C24982919_decoy,CP3A4,Decoy,0,-11.5203,-10.99,-4.09,-9.29479454672998
Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1,C24982926_decoy,CP3A4,Decoy,0,-9.67828,-10.77,-3.93,-8.987278496819862
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C,C26046800_decoy,CP3A4,Decoy,0,-10.9426,-10.1,-4.69,-11.56944465626225
CON(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1,C26413135_decoy,CP3A4,Decoy,0,-10.992,-10.57,-1.71,-9.51974975719632
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C#N)C1,C09391473_decoy,CP3A4,Decoy,0,-9.22633,-10.96,-1.61,-8.99339590843461
Cc1nc2scc(CC(=O)NCc3cccnc3)n2c(=O)c1-c1cc(C)n(-c2cccc(F)c2)n1,C35911846_decoy,CP3A4,Decoy,0,-10.8595,13.68,-3.31,1.089605761020218
Cc1cccc(C(=O)N2[C@@H](C(=O)NC[C@H]3CCCO3)COC23CCN(C(=O)CC(C)(C)C)CC3)c1,C35987008_decoy,CP3A4,Decoy,0,-9.87357,-11.0,-3.71,-9.75355499251839
Cc1ccc(C(=O)N2[C@@H](C(=O)NC[C@H]3CCCO3)COC23CCN(C(=O)CC(C)(C)C)CC3)cc1,C35987507_decoy,CP3A4,Decoy,0,-10.4499,-10.7,-1.78,-10.377800913318357
CCn1c(SCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC4)nc2sc(C)cc2c1=O,C36615163_decoy,CP3A4,Decoy,0,-10.8039,-8.65,-3.22,-7.618198647040304
CS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,C15409947_decoy,CP3A4,Decoy,0,-10.4885,-2.72,-3.14,-5.689834482540624
CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,C08600908_decoy,CP3A4,Decoy,0,-10.0008,-9.91,-1.63,-9.394238568732709
CCO[C@H]1CC(=O)c2c(c3ncc(S(=O)(=O)C(C)C)cc3c(=O)n2I)N1,C39451917_decoy,CP3A4,Decoy,0,-9.49861,-6.61,-2.63,-5.972813400996601
CCOn1c2c(c3ncc(I)cc3c1=O)N[C@@H](S(=O)(=O)C(C)C)CC2=O,C39452373_decoy,CP3A4,Decoy,0,-8.77909,-8.27,-2.17,-7.674832631243529
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O,C09876798_decoy,CP3A4,Decoy,0,-10.602,-10.03,-3.33,-8.987035104219075
O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCC[C@H](c2nnc3ccccn23)C1,C45865819_decoy,CP3A4,Decoy,0,-11.9094,-10.56,-3.02,-10.16362260774202
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4C(=O)CCCC4=O)cc3)cc2)cc1,C46775803_decoy,CP3A4,Decoy,0,-10.1768,12.82,-2.94,1.1169860677549577
COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CC[C@H](C)C3)cc(OC)c1OC,C54214560_decoy,CP3A4,Decoy,0,-10.1397,-7.83,-2.76,-8.80571531762716
Cc1c(NC(=O)c2ccccc2S[C@@H]2CC(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,C33810938_decoy,CP3A4,Decoy,0,-6.7719,-11.22,-3.27,-8.282130092077201
CC(C)(C)OC(=O)NCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1,C32634591_decoy,CP3A4,Decoy,0,-10.273,-9.15,-4.08,-8.590673475577205
CC(C)(C)OC(=O)NCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F,C32634809_decoy,CP3A4,Decoy,0,-10.0434,-8.81,-2.29,-8.13201080283007
CC(C)(C)OC(=O)NCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1,C32635165_decoy,CP3A4,Decoy,0,-9.72734,-8.08,-1.55,-7.316957841536305
Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(C(=O)N4CCSCC4)cc3C)c2C)n1,C60346844_decoy,CP3A4,Decoy,0,-10.5782,-9.67,-1.17,-12.452789133704764
[H]/N=C1C(=C\c2ccc(OCc3ccccc3F)cc2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1,C20207273_decoy,CP3A4,Decoy,0,-10.7616,79.61,-3.32,24.027096140959824
[H]/N=C1C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)/C(=O)N=C2SC(N3CCOCC3)=NN2/1,C41084466_decoy,CP3A4,Decoy,0,-9.34384,-8.66,-2.03,-6.829297265673053
[H]/N=C1C(=C\c2ccc(OCc3ccccc3Cl)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1,C20207669_decoy,CP3A4,Decoy,0,-8.93838,-10.02,-2.19,-10.144631634491152
CC1CCN(C(=O)C2=NC=C(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCCC4)C3)C2)CC1,C64637859_decoy,CP3A4,Decoy,0,-10.7858,-9.41,-1.81,-9.966100503535715
O=C(Nc1cccc(F)c1)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)s1,C64930915_decoy,CP3A4,Decoy,0,-8.79759,-10.16,-4.59,-8.503674234991742
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1,C32634590_decoy,CP3A4,Decoy,0,-10.7357,-8.72,-3.92,-7.526603891816833
Cc1ccc([C@@H](C)[NH2+]C2CCC(O)CC2)c(C)c1,C19918848_decoy,CP3A4,Decoy,0,-7.30459,-8.31,-2.16,-6.233957012477432
Cc1ccc(C(C)C)c(O[C@H]2C[C@H](C)CC[C@H]2[NH3+])c1,C20004036_decoy,CP3A4,Decoy,0,-7.22862,-7.04,-1.23,-5.80168090179567
C[C@@H]1C[C@H](O[C@@H]2CCCCCC[C@@H]2[NH3+])CC(C)(C)C1,C20510447_decoy,CP3A4,Decoy,0,-7.73814,-7.56,-1.11,-5.26775573112694
CC(C)(C)[C@@H]1CCCC[C@H]1N1CCC([NH3+])CC1,C20521634_decoy,CP3A4,Decoy,0,-7.35132,-6.95,-0.7,-5.42597968677053
Cc1ccsc1[C@@H]([NH3+])c1ccc2c(c1)C[C@@H](C)O2,C35081826_decoy,CP3A4,Decoy,0,-8.34673,-7.51,-2.58,-5.992824945362252
O[C@H]1CCCC[C@H]1[NH2+]CC1CCCCC1,C21998083_decoy,CP3A4,Decoy,0,-6.38137,-6.59,-1.48,-4.797813986498961
O[C@@H]1CCC[C@H]([NH2+]C2CCCCCCC2)C1,C37164646_decoy,CP3A4,Decoy,0,-6.92959,-6.54,-1.47,-5.13081179411179
O[C@@H]1CCCCC[C@@H]1[NH2+]C12CC3CC(CC(C3)C1)C2,C37873743_decoy,CP3A4,Decoy,0,-7.94208,-7.48,-0.95,-5.509018733952839
CC1CCC([NH2+][C@H]2CCCCC[C@H]2O)CC1,C37878157_decoy,CP3A4,Decoy,0,-6.68166,-7.05,-1.07,-4.8765487871156825
O[C@H]1CCCCC[C@@H]1[NH2+]C1CCCCCC1,C37885829_decoy,CP3A4,Decoy,0,-7.23139,-6.6,-1.14,-4.981823186132048
CC[C@H](C)[C@H](C)[NH+]1CCc2c(N)cccc2C1,C38032445_decoy,CP3A4,Decoy,0,-6.44833,-6.02,-1.56,-4.976967907683373
OC[C@]1([NH2+]C2CCCCC2)CCc2ccccc2C1,C38111455_decoy,CP3A4,Decoy,0,-7.28122,-7.19,-1.65,-5.951277659248956
OCC1([NH2+]C2CCCCCC2)Cc2ccccc2C1,C38122606_decoy,CP3A4,Decoy,0,-7.07261,-7.28,-0.8,-5.935951255072596
OC[C@]1([NH2+]C2CCCC2)CCCCc2ccccc21,C38122798_decoy,CP3A4,Decoy,0,-7.23705,-7.67,-1.15,-5.647364370561599
CC1=C(C)C(C)=C(C)[C@H]2C(C[C@H](C)[NH3+])=CN=C12,C38579562_decoy,CP3A4,Decoy,0,-7.4157,-6.91,-1.56,-5.146340774783348
CC[C@](C)([NH3+])c1nc2c(s1)C[C@@H](C)CC2,C41059546_decoy,CP3A4,Decoy,0,-7.87571,-5.63,-2.47,-4.730796412659765
CC(C)C[C@](C)([NH3+])c1nc2c(s1)CCCC2,C41060192_decoy,CP3A4,Decoy,0,-6.99225,-6.17,-2.72,-5.038770474164925
CCc1nc([C@]2([NH3+])CCCC[C@H]2C)sc1C,C41060234_decoy,CP3A4,Decoy,0,-6.59736,-6.65,-1.81,-4.863357209388018
CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCCCC[C@@H]1O,C42578511_decoy,CP3A4,Decoy,0,-7.26655,-6.97,-0.4,-5.11158674278035
CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1O,C42579030_decoy,CP3A4,Decoy,0,-6.08131,-5.75,-1.32,-4.515320504457481
[NH3+][C@@H](c1ccco1)c1cc2c(s1)CCCCC2,C49844532_decoy,CP3A4,Decoy,0,-7.54837,-6.54,-3.28,-5.242119945658423
CCCc1csc([C@]2([NH3+])CCC[C@H](C)C2)n1,C50192935_decoy,CP3A4,Decoy,0,-7.23952,-6.03,-4.86,-5.129617451935117
C[C@@H]1CCC[C@@](C[NH3+])(OC2CCCCCC2)C1,C50504784_decoy,CP3A4,Decoy,0,-6.32496,-6.37,-0.6,-5.164661206575271
Cc1ccc(C[NH3+])c(N(C)[C@H]2CCC[C@H](C)C2)c1,C51579406_decoy,CP3A4,Decoy,0,-6.83055,-7.01,-1.06,-5.727356044815066
Cc1ccc(C[NH3+])c(N(C)[C@@H]2CCCC[C@@H]2C)c1,C51579702_decoy,CP3A4,Decoy,0,-6.59238,-6.57,-2.83,-6.062571141991825
O[C@H]1CCCCC[C@@H]1[NH2+][C@H]1CCc2ccccc2C1,C51631385_decoy,CP3A4,Decoy,0,-7.45481,-7.96,-1.97,-5.4982082958443925
O[C@H]1CCCC[C@H]1[NH2+][C@H]1CCc2ccccc2C1,C51631395_decoy,CP3A4,Decoy,0,-6.59072,-7.25,-1.11,-4.857448164497976
CCc1ccc([C@@H]([NH3+])c2ccc(C)cc2)o1,C51726631_decoy,CP3A4,Decoy,0,-5.63735,-6.32,-2.63,-4.693998359394646
Cc1cc(C)c([C@H](C)[NH2+][C@@H]2CCCC[C@@H]2O)cc1C,C51994311_decoy,CP3A4,Decoy,0,-7.04698,-6.85,-3.44,-5.427660822764933
C[C@H]1CCC[C@]([NH3+])(c2nc(C3CCCC3)cs2)C1,C54077692_decoy,CP3A4,Decoy,0,-7.71993,-7.38,-2.41,-5.349808405627202
C[C@]([NH3+])(c1nc2c(s1)CCCC2)C1CCCC1,C54082074_decoy,CP3A4,Decoy,0,-7.10916,-6.76,-2.1,-4.825518513496965
CC[C@@H]1CCCC[C@H]1O[C@@H]1CCCC[C@@H]1[NH3+],C54320150_decoy,CP3A4,Decoy,0,-6.82074,-6.58,-1.2,-5.641951238749858
[NH3+][C@@H]1CCCCC[C@@H]1Oc1cc(F)cc(F)c1,C54932932_decoy,CP3A4,Decoy,0,-7.61974,-7.7,-1.31,-5.323941388702549
O[C@]1(C[NH2+]C2CCCC2)CCc2ccccc2C1,C55031134_decoy,CP3A4,Decoy,0,-7.31161,-7.12,-2.77,-5.362534193300452
[NH3+]C1CCC(Oc2cc(Cl)cc(Cl)c2)CC1,C55144147_decoy,CP3A4,Decoy,0,-8.11533,-6.44,-2.17,-5.394344853842967
Cc1cc(C)c(OC2(C[NH3+])CCCC2)cc1C,C57522863_decoy,CP3A4,Decoy,0,-6.75833,-6.73,-3.01,-5.0936919776124405
CC[C@H](C)C[NH+]1CCCc2cc(N)ccc21,C60066205_decoy,CP3A4,Decoy,0,-6.37327,-6.35,-1.93,-5.021459344779973
CCCc1cc(N)c2cc(C)cc(F)c2[nH+]1,C50870324_decoy,CP3A4,Decoy,0,-6.01815,-6.86,-1.54,-4.458810461466288
C[C@@H]1CC[NH+]([C@@H]2C[C@H](C(C)(C)C)CC[C@@H]2N)[C@H](C)C1,C51731162_decoy,CP3A4,Decoy,0,-7.76614,-7.64,-2.04,-5.898871309641611
C[C@H]1CC[NH+]([C@@H]2C[C@H](C(C)(C)C)CC[C@@H]2N)[C@H](C)C1,C51731164_decoy,CP3A4,Decoy,0,-6.85834,-7.08,-1.92,-5.12402666663996
Cc1cccc([C@H]([NH3+])c2ccc3c(c2)COC3)c1C,C62332417_decoy,CP3A4,Decoy,0,-6.90209,-7.65,-1.44,-5.539304199474607
Cc1cc(CC(C)(C)[NH3+])cc2c1OCCC2,C62609755_decoy,CP3A4,Decoy,0,-6.70618,-6.61,-0.17,-5.139556121970062
Cc1cc2c(c(C(C)(C)C)c1)OCCC[C@H]2C[NH3+],C62622823_decoy,CP3A4,Decoy,0,-7.06296,-6.58,-2.52,-5.212784579283147
Cc1ccc([C@@]2([NH3+])CCCC[C@@H]2C2CCCCC2)cn1,C62949324_decoy,CP3A4,Decoy,0,-7.03518,-7.78,-4.08,-5.631518725216046
C[C@@H](c1ccc(N)cc1)[NH+]1CCC2(CCCC2)CC1,C62951926_decoy,CP3A4,Decoy,0,-6.88578,-7.13,-2.11,-5.035297729612823
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=[NH2+])C1CCCCC1,C62989066_decoy,CP3A4,Decoy,0,-6.90196,-7.07,-1.45,-5.529839871635377
CC(C)C(=[NH2+])Nc1ccccc1Br,C62989101_decoy,CP3A4,Decoy,0,-5.8099,-5.72,-2.92,-5.244772988257699
[NH2+]=C(Nc1ccc(F)cc1Br)C1CC1,C62989447_decoy,CP3A4,Decoy,0,-5.44498,-6.07,-1.99,-4.554822724890095
Cc1ccc(Br)cc1NC(=[NH2+])C(C)C,C62990936_decoy,CP3A4,Decoy,0,-5.84706,-6.51,-1.71,-4.710558759443458
[NH2+]=C(NC1CC1)C12CC3CC(CC(C3)C1)C2,C62994783_decoy,CP3A4,Decoy,0,-6.75292,-6.11,-2.19,-4.943745099347645
COC(=O)CC[NH2+]C1CCCCCCC1,C06051598_decoy,CP3A4,Decoy,0,-5.48537,-5.11,-1.91,-4.423424034078693
CC[C@H](C)[C@H]1COC(=O)C(CC)(CC)[NH2+]1,C11949861_decoy,CP3A4,Decoy,0,-5.34472,-6.48,-0.98,-4.842623149077252
CC[C@H](C)[NH2+]Cc1ncc(C)c(OC)c1C,C20036764_decoy,CP3A4,Decoy,0,-5.89342,-5.22,-1.44,-4.809345397639516
CCCCN(C)C(=O)C[C@H]1CCCC[NH2+]1,C20597210_decoy,CP3A4,Decoy,0,-6.05432,-5.17,-2.5,-4.696135645796838
Cc1cc(N[C@@H](C)C2CC2)nc(C(C)C)[nH+]1,C35135079_decoy,CP3A4,Decoy,0,-6.39959,-5.87,-1.6,-5.250250825438415
CC[C@@H](C)CNc1ccc(N(C)C)[nH+]c1,C36988753_decoy,CP3A4,Decoy,0,-5.40729,-5.15,-1.99,-4.748833547353084
CN(C)c1[nH+]cccc1NC[C@@H]1CC=CCC1,C37028487_decoy,CP3A4,Decoy,0,-6.39586,-6.3,-3.43,-4.542891686704276
COC(=O)C(C)(C)[NH2+]C1[C@@H](C)CCC[C@@H]1C,C37085293_decoy,CP3A4,Decoy,0,-5.70278,-5.6,-1.72,-4.631506299094614
CCCN(C)C(=O)C[C@@H]1CCCC[NH2+]1,C37098708_decoy,CP3A4,Decoy,0,-5.38638,-5.08,-1.76,-4.411345969440206
CC[C@H](C)[C@H]([NH2+]C1CCCC1)C(=O)OC,C37102641_decoy,CP3A4,Decoy,0,-5.62966,-5.52,-2.1,-4.968744058540229
CC(C)CN(C)C(=O)C[C@@H]1CCCC[NH2+]1,C37108903_decoy,CP3A4,Decoy,0,-5.82672,-5.42,-2.04,-4.711841499129948
CCC(C)(C)[NH2+]Cc1cn(C)nc1C(C)C,C37186220_decoy,CP3A4,Decoy,0,-5.81485,-5.3,-2.93,-4.89918446102297
Cc1nc2ccccn2c1C[NH2+][C@@H](C)C(C)C,C37249583_decoy,CP3A4,Decoy,0,-5.97589,-6.16,-1.79,-4.9151304547997325
COC(=O)CCC[NH2+]C1CCCCCCC1,C37286498_decoy,CP3A4,Decoy,0,-5.78822,-6.17,-0.93,-5.365542722528561
COC(=O)C1([NH2+]CC(C)C)CCC(C)CC1,C37965746_decoy,CP3A4,Decoy,0,-5.88157,-5.46,-1.83,-4.875708398136809
CC(C)C[C@H](C)Nc1c[nH+]ccc1N(C)C,C36940794_decoy,CP3A4,Decoy,0,-6.28351,-6.26,-2.36,-5.015770050132226
CC(C)[C@@H](C)Nc1ccc[nH+]c1N(C)C,C37028872_decoy,CP3A4,Decoy,0,-5.2442,-6.13,-1.64,-4.3855129720897965
CC(C)c1nn(C)cc1C[NH2+]CC(C)(C)C,C40493056_decoy,CP3A4,Decoy,0,-5.58997,-5.59,-1.64,-5.242459936252522
CCC[NH2+]Cc1cnn(C2CCCCCC2)c1,C40932645_decoy,CP3A4,Decoy,0,-6.43506,-5.61,-4.73,-4.919243801871068
CCC[NH2+][C@@H](C)c1cnn([C@@H](C)C2CC2)c1C,C40933024_decoy,CP3A4,Decoy,0,-5.97311,-5.06,-2.26,-4.852729372632462
CCCCCOC(=O)[C@H]1CCCC[NH2+]1,C40954262_decoy,CP3A4,Decoy,0,-5.6559,-4.81,-1.22,-4.467978783771523
CC[C@@H](C)[NH2+][C@@H](C(=O)OC)C(C)(C)C,C41051900_decoy,CP3A4,Decoy,0,-5.12015,-5.22,-2.79,-4.5476100094209295
CC(C)CN(C(=O)C[C@H]1CCC[NH2+]1)C1CC1,C42295164_decoy,CP3A4,Decoy,0,-6.2334,-5.43,-0.69,-4.6574514529705375
CCC1CCC([NH2+]C[C@@H](C)C(=O)OC)CC1,C42580298_decoy,CP3A4,Decoy,0,-6.24603,-5.19,-1.6,-4.828930129364916
CC[NH2+][C@H](C)c1cccc(O[C@@H](C#N)CC)c1,C43538859_decoy,CP3A4,Decoy,0,-6.09901,-5.46,-1.9,-5.0969986213802425
CCOC(=O)C[C@@H](C)[NH2+][C@H]1CCCC[C@@H]1C,C43617532_decoy,CP3A4,Decoy,0,-6.07404,-5.75,-2.44,-4.86452796191044
CCC[NH2+][C@@H]1CCCCC[C@@H]1n1cccn1,C43988636_decoy,CP3A4,Decoy,0,-5.83895,-5.78,-3.02,-4.732737889093724
CCC[NH2+][C@H]1CCCCC[C@H]1n1cccn1,C43988647_decoy,CP3A4,Decoy,0,-5.78487,-6.09,-2.23,-4.7047994322974365
CCC[NH2+][C@H]1CC[C@H](CC)C[C@@H]1n1cccn1,C43988699_decoy,CP3A4,Decoy,0,-6.43479,-5.64,-0.28,-4.949874686476112
CCC[C@@H]([NH2+]C)[C@H](CC)n1cc(C)cn1,C44000231_decoy,CP3A4,Decoy,0,-5.30178,-5.26,-2.2,-4.252992135001492
CCC[C@@H](Cn1nc(C)c(C)c1C)[NH2+]CC,C50186207_decoy,CP3A4,Decoy,0,-5.8312,-6.19,-1.9,-4.899160308579069
CCc1c(NC)nc(C(CC)CC)[nH+]c1C,C51690723_decoy,CP3A4,Decoy,0,-6.14807,-5.89,-2.8,-5.04264514706514
CCCc1cc(NCC)nc([C@@H](C)CC)[nH+]1,C51690732_decoy,CP3A4,Decoy,0,-6.31163,-5.53,-4.02,-4.9202693029725335
CCCNc1cc(CC)[nH+]c([C@@H](C)CC)n1,C51690745_decoy,CP3A4,Decoy,0,-6.60701,-5.54,-2.8,-4.804052860414488
CCNc1nc([C@@H](C)CC)[nH+]c2c1CCC2,C51690815_decoy,CP3A4,Decoy,0,-6.3235,-6.02,-1.32,-5.031646998750271
CCc1ccc(C[NH2+][C@@H](C)c2ccc(C)o2)o1,C51722830_decoy,CP3A4,Decoy,0,-5.44349,-5.89,-1.29,-4.609593979768233
C[NH2+]Cc1oc(COC2CCCC2)cc1C,C52600950_decoy,CP3A4,Decoy,0,-6.02555,-5.98,-1.59,-4.411850403198158
CCC[NH2+]Cc1oc2ccccc2c1COC,C52602289_decoy,CP3A4,Decoy,0,-5.92707,-5.47,-3.19,-4.769448837241569
CCC[NH2+][C@H](CC1CCCC1)c1cnccn1,C53828895_decoy,CP3A4,Decoy,0,-6.17741,-6.5,-1.35,-5.012315185584583
CC(C)[NH+](C)CC(=O)N[C@H]1CCCC[C@H]1C,C58337993_decoy,CP3A4,Decoy,0,-5.98636,-5.48,-0.91,-4.618569139839047
C[NH2+]C(C)(C)C(=O)OC1CCCCCC1,C61172157_decoy,CP3A4,Decoy,0,-5.94863,-5.16,-1.1,-4.592525099384031
CNc1nc(CCC(C)C)[nH+]c(C)c1C(C)C,C61687370_decoy,CP3A4,Decoy,0,-6.28004,-6.87,-1.82,-5.1246552176386215
CCC[C@]1(C(=O)O[C@H](C)CC)CC[NH2+]C1,C62919974_decoy,CP3A4,Decoy,0,-5.9368,-5.07,-2.74,-4.712610362059923
CC[NH2+][C@H](Cc1cc(C)ncn1)C(C)(C)C,C63030087_decoy,CP3A4,Decoy,0,-5.66542,-5.69,-0.75,-4.787309700998722
C[NH2+][C@@H](Cc1cc(C)nc(C(C)C)n1)C(C)C,C63031216_decoy,CP3A4,Decoy,0,-6.39757,-6.94,-2.42,-5.171955080236688
CCCc1cc(C[C@H]([NH2+]C)C(C)C)ncn1,C63031268_decoy,CP3A4,Decoy,0,-5.52212,-5.58,-2.41,-4.711019499808957
CC[NH2+][C@H](C)[C@H](C)c1cc(C)nc(C(C)C)n1,C63032885_decoy,CP3A4,Decoy,0,-6.08431,-6.25,-2.36,-5.043686378286819
CCCc1cc([C@@H](C)[C@@H](C)[NH2+]CC)ncn1,C63032990_decoy,CP3A4,Decoy,0,-5.53442,-5.1,-2.03,-4.655893227335722
CCCCC[C@H]1C(=O)[NH+]=c2ccccc2=C1O,C08586204_decoy,CP3A4,Decoy,0,-5.83865,-7.71,-1.74,-4.951898872869772
C[NH+](CC(=O)NCC1CCC1)CC(C)(C)C,C66498017_decoy,CP3A4,Decoy,0,-5.65763,-5.36,-2.57,-4.567904885302861
O=Cc1ccc(OC(=O)c2ccccc2F)cc1,C00312722_decoy,CP3A4,Decoy,0,-6.00094,-8.31,-2.39,-5.559741690514505
O=C(Oc1ccccc1)[C@H]1O[C@H]1c1ccccc1,C01762176_decoy,CP3A4,Decoy,0,-5.2853,-7.18,-3.67,-4.373342375981337
COC[C@@H]1N=C(CC(C)C)O[C@@H]1c1ccccc1,C01616014_decoy,CP3A4,Decoy,0,-6.34447,-6.8,-1.32,-5.781837320118807
CCN(CC)c1nc(C2CC2)nc2ccccc12,C06774569_decoy,CP3A4,Decoy,0,-6.30283,-6.11,-3.54,-5.449027872500416
O=Cc1ccc(Oc2ccccc2C=O)cc1,C15442702_decoy,CP3A4,Decoy,0,-5.5622,-6.29,-1.87,-4.849196994981193
CCCCCn1ncc(Cl)c(Cl)c1=O,C23115077_decoy,CP3A4,Decoy,0,-5.5914,-5.01,-2.5,-4.365546864179365
CC(C)CO[C@H]1CCC[C@@H](OCC(C)C)O1,C17302668_decoy,CP3A4,Decoy,0,-4.44785,-5.94,-1.0,-3.962729942359106
Cc1ccc(/C=C\C(=O)/C=C/c2ccc(C)o2)o1,C31769627_decoy,CP3A4,Decoy,0,-6.37882,-6.82,-5.25,-4.922741031682032
CCN(CC)c1nc2sccn2c1CCl,C35429017_decoy,CP3A4,Decoy,0,-7.00067,-5.2,-1.52,-4.740990961596779
C=CCn1c(C(=O)N(C)CC)cc2sccc21,C37263489_decoy,CP3A4,Decoy,0,-6.56943,-6.21,-3.31,-5.833819276109627
CC(C)(C)OCC(=O)c1coc2ccccc12,C37348743_decoy,CP3A4,Decoy,0,-6.34267,-6.61,-2.02,-5.773974270152373
CCOc1cn(C(C)(C)C)cc1OCC,C39099778_decoy,CP3A4,Decoy,0,-5.01466,-4.43,-1.59,-4.409513314425797
CCCn1c(C)nnc1SCc1ccccc1,C39755292_decoy,CP3A4,Decoy,0,-6.51056,-7.27,-3.97,-5.189065863738839
CC(=O)OCc1c(C)c(C)c(C=O)c(C)c1C,C40488499_decoy,CP3A4,Decoy,0,-5.77586,-6.86,-3.15,-5.152569116311134
C[C@@H](C1CC1)n1cc(C=O)c(C(C)(C)C)n1,C40931953_decoy,CP3A4,Decoy,0,-5.64851,-5.62,-1.13,-4.488726324973761
CCc1nc(N(CC)CC)c2cc(C)sc2n1,C41090639_decoy,CP3A4,Decoy,0,-7.3541,-5.56,-1.71,-4.913534037553099
CCOC(=O)/C=C/C(=O)c1ccc(Cl)s1,C41291591_decoy,CP3A4,Decoy,0,-6.68643,-5.08,-1.45,-3.976984021271527
COc1cc(C)c([C@@H](C)[C@@H](C#N)N(C)C)cc1C,C41298101_decoy,CP3A4,Decoy,0,-6.27196,-6.9,-3.77,-5.412280503701425
CCCCSc1nnc(C2CC2)n1C1CC1,C41351350_decoy,CP3A4,Decoy,0,-6.23659,-6.65,-5.29,-5.945464376487876
CCCCSc1nnc(C2CCCC2)n1C,C41360058_decoy,CP3A4,Decoy,0,-6.85653,-5.72,-2.39,-4.959736124496544
CC(C)C[C@@H](C)N(C)c1cc(Cl)ncn1,C42597058_decoy,CP3A4,Decoy,0,-5.56825,-5.59,-2.96,-4.946420447358439
CC(C)CN(c1nsnc1Cl)C(C)C,C42597122_decoy,CP3A4,Decoy,0,-6.11019,-4.82,-2.94,-4.5862894974854775
CCN(c1ccc(C=O)cc1F)[C@H](C)COC,C42770153_decoy,CP3A4,Decoy,0,-5.80469,-5.49,-3.61,-5.402241787060195
CCN(CC(F)(F)F)c1ccc(Cl)nn1,C42796149_decoy,CP3A4,Decoy,0,-4.9793,-5.26,-2.73,-4.143139584700691
CCOC(=O)[C@@H](C)CO[C@@H]1CCC[C@H](C)C1,C43614414_decoy,CP3A4,Decoy,0,-5.98552,-5.31,-1.79,-4.750476125458607
CCC[C@H]1CCC(=O)[C@@H](C(=O)OCC)C1,C43651400_decoy,CP3A4,Decoy,0,-5.96553,-6.37,-4.8,-5.332732631869025
CCC[C@@H](C)N(C)C(=O)C1(C#N)CCCCC1,C44385954_decoy,CP3A4,Decoy,0,-5.91347,-5.72,-2.01,-4.983181221423615
CC[C@H](C#N)C(=O)N(CC)C1CCCCC1,C44810755_decoy,CP3A4,Decoy,0,-5.80594,-6.14,-4.72,-5.084290906047595
CCCSc1nnc(C)n1Cc1ccccc1,C44865889_decoy,CP3A4,Decoy,0,-7.5269,-5.84,-4.29,-5.600333303180467
Cc1ccc(CN(C)C(=O)CCC2CCCC2)o1,C47466188_decoy,CP3A4,Decoy,0,-6.2474,-5.98,-4.23,-6.074020617998909
C/C=C/c1ccccc1OCC(=O)c1ccco1,C48022432_decoy,CP3A4,Decoy,0,-5.63963,-8.06,-3.11,-5.565485054136233
CCCN(c1cc(Cl)ncn1)C(C)C,C48631199_decoy,CP3A4,Decoy,0,-5.72073,-5.07,-1.7,-4.629740494035825
Cc1cc(C=O)cc(C)c1OC[C@@H]1CCOC1,C49688558_decoy,CP3A4,Decoy,0,-5.87573,-5.78,-0.83,-5.129478089024464
COc1ccc(/C(C#N)=C/N(C)C)cc1C(C)C,C49831969_decoy,CP3A4,Decoy,0,-5.82776,-6.34,-2.52,-4.867715941209335
C[C@H]1CC=CC[C@H]1COCC(=O)c1ccco1,C50160420_decoy,CP3A4,Decoy,0,-6.26567,-5.96,-1.8,-5.058933735252954
CCC[C@](C)(C=O)CN1CCOC[C@@H]1CC,C51177224_decoy,CP3A4,Decoy,0,-5.81063,-5.42,-3.27,-4.754107930134425
Cc1ccc(N(C)C[C@]2(C=O)CCOC2)c(C)c1,C51178804_decoy,CP3A4,Decoy,0,-6.15239,-6.48,-2.25,-5.171698590764967
Cc1nc(Cl)cc(O[C@H](C)CC(C)C)n1,C52834906_decoy,CP3A4,Decoy,0,-6.1692,-6.72,-1.82,-5.0203865681417374
Cc1nc(Cl)cc(N(C)CCC(C)C)n1,C52836532_decoy,CP3A4,Decoy,0,-6.29578,-5.17,-1.71,-4.116653362477055
CCCCN(CC)c1nc(C)c(C(C)=O)s1,C54861709_decoy,CP3A4,Decoy,0,-6.5885,-5.41,-3.47,-6.060770283906589
CCN(CC)C(=O)C[C@H](C#N)c1ccc(C)cc1,C57534698_decoy,CP3A4,Decoy,0,-6.26904,-6.69,-5.25,-5.467938800846352
CCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O,C39416298_decoy,CP3A4,Decoy,0,-6.11669,-6.15,-2.76,-5.041950480820337
CCO[C@H](CC)C(=O)N(C)c1ccc(C)cc1,C60352124_decoy,CP3A4,Decoy,0,-5.54533,-5.67,-3.85,-5.003491265442349
C/C=C/C(=O)OCC(=O)c1cc(C)ccc1C,C60380006_decoy,CP3A4,Decoy,0,-6.42248,-7.46,-3.26,-5.0714167196439615
CCc1nc(N(C)CC2CCC2)sc1C=O,C61486777_decoy,CP3A4,Decoy,0,-7.0733,-6.52,-2.64,-5.005589995628739
CCC[C@H](C#N)C(=O)N1CCC(C)(CC)CC1,C62959287_decoy,CP3A4,Decoy,0,-6.3493,-6.34,-3.11,-5.763901247731847
CCC[C@@H]1CC[C@H](C#N)[C@H](N(C)[C@@H](C)CC#N)C1,C63086354_decoy,CP3A4,Decoy,0,-6.59673,-6.63,-5.48,-6.267052800901847
CCCN(C)S(=O)(=O)c1cc(F)ccc1C,C63766296_decoy,CP3A4,Decoy,0,-5.78186,-5.6,-2.4,-4.627121228472083
CCCN(C)S(=O)(=O)c1ccc(C)cc1C,C63766394_decoy,CP3A4,Decoy,0,-5.91057,-5.9,-3.67,-5.280639393619308
Cc1ccc(N(C)S(=O)(=O)CC(C)C)cc1,C66584736_decoy,CP3A4,Decoy,0,-5.77691,-6.24,-2.61,-5.132588287283605
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)c1,C02531488_decoy,CP3A4,Decoy,0,-10.068,-10.68,-1.87,-9.857963522495965
COc1ccc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2F)C(=O)Cc2ccccc2)cc1,C03764872_decoy,CP3A4,Decoy,0,-9.85627,-10.97,-3.46,-9.858600771193249
O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1,C03243530_decoy,CP3A4,Decoy,0,-9.04232,-11.08,-2.73,-9.068555420872205
CCc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(CC)cc4)c(C(F)(F)F)oc3c2)cc1,C01938613_decoy,CP3A4,Decoy,0,-8.98983,-9.46,-4.47,-7.657007325995441
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S,C08836484_decoy,CP3A4,Decoy,0,-12.5423,-10.01,-3.14,-11.564591434033195
COc1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccc(Br)cc2Cl)cc1Cl,C08847030_decoy,CP3A4,Decoy,0,-8.75237,-8.57,-3.87,-8.033812631241549
CCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1cccc2ccccc12,C08861136_decoy,CP3A4,Decoy,0,-10.9333,-10.3,-3.56,-10.203323668088242
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1,C09425532_decoy,CP3A4,Decoy,0,-10.4403,-11.09,-2.37,-10.855315089145662
CCN(CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)c1cccc(C)c1,C09693910_decoy,CP3A4,Decoy,0,-10.1583,-10.06,-2.52,-9.510783445637736
CCc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4Cl)c3c(=O)n2CCOC)cc1,C02655060_decoy,CP3A4,Decoy,0,-10.4034,-9.8,-3.47,-8.810292980603132
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c1C,C12541656_decoy,CP3A4,Decoy,0,-10.9789,-10.63,-2.24,-8.55230737722121
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C/C(=N\O)[C@@]2(OC(C)=O)C1,C13423776_decoy,CP3A4,Decoy,0,-11.6176,-9.55,-3.26,-10.435807984967989
COc1ccc([C@@H](Nc2nc3ccc(C)cc3s2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,C15224013_decoy,CP3A4,Decoy,0,-8.44258,-10.26,-4.01,-8.704195533386057
CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1,C20331389_decoy,CP3A4,Decoy,0,-9.9951,-9.87,-4.52,-12.329385575715708
CCc1ccc(NC(=O)[C@H](CC)Sc2nc(-c3ccccc3)nc3c2c(CC)nn3-c2ccccc2)cc1,C21534733_decoy,CP3A4,Decoy,0,-10.7647,-11.95,-2.0,-10.891399696721283
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)c2ccccc2F)cc1,C22393284_decoy,CP3A4,Decoy,0,-9.3304,-10.99,-2.64,-9.53263658679898
CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CC[C@@H](C)C2,C03355607_decoy,CP3A4,Decoy,0,-10.6101,-9.79,-2.6,-9.36500640852649
COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1,C30870172_decoy,CP3A4,Decoy,0,-8.84079,-8.33,-4.45,-8.342885622359187
CCOC(=O)c1c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)sc(C)c1-c1ccccc1,C16044295_decoy,CP3A4,Decoy,0,-11.3626,-9.74,-3.03,-9.41885712299836
CC(C)CCNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(F)cc3)nc2c1,C32944651_decoy,CP3A4,Decoy,0,-10.8897,-9.02,-3.32,-9.08624831449828
CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccccc1OCC,C01944109_decoy,CP3A4,Decoy,0,-10.0934,-8.21,-1.4,-7.692366846293047
CCOC(=O)c1ccccc1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1,C01960043_decoy,CP3A4,Decoy,0,-10.2483,-8.4,-1.62,-8.135117850870493
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cc(Br)c(OC)c(OC)c1,C01984367_decoy,CP3A4,Decoy,0,-8.81624,-7.62,-3.39,-7.542541188144618
C[C@H](CC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H](C)c1ccccc1)CC(C)(C)C,C33708852_decoy,CP3A4,Decoy,0,-11.5696,-10.72,-4.82,-9.9674762950719
C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl,C34914011_decoy,CP3A4,Decoy,0,-9.35533,-9.71,-3.04,-8.916895097141309
CCCCCN(C(=O)Nc1ccc(F)cc1F)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1,C35066958_decoy,CP3A4,Decoy,0,-9.66284,-10.53,-3.91,-9.061255061045406
Cc1ccc(Cl)cc1-n1c(SCc2ccccc2)nnc1[C@@H](C)NS(=O)(=O)/C=C/c1ccccc1,C35209403_decoy,CP3A4,Decoy,0,-10.8411,-9.91,-4.01,-10.135990596553924
O=C(C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1,C35872503_decoy,CP3A4,Decoy,0,-10.0894,-12.51,-3.87,-10.167192534603355
CCCCNC(=O)[C@H](c1c(OC)ccc2ccccc12)N(Cc1ccco1)C(=O)c1ccc(Cl)cc1,C36497414_decoy,CP3A4,Decoy,0,-8.99715,-8.5,-2.8,-9.342911831510708
COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(Cl)cc2)cc1,C36498252_decoy,CP3A4,Decoy,0,-9.39059,-9.31,-2.58,-10.160611346492862
C=C(C)C(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)[C@H](C)c1ccccc1,C36553301_decoy,CP3A4,Decoy,0,-9.56719,-9.99,-4.05,-10.296728643646336
COCC(=O)N(c1cccc(Cl)c1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(OC)ccc2ccccc12,C36553618_decoy,CP3A4,Decoy,0,-9.55337,-9.61,-4.17,-10.027786609756996
COc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccc(C)o2)C(=O)c2ccc(Cl)cc2)cc1,C36558901_decoy,CP3A4,Decoy,0,-10.0154,-9.3,-4.3,-9.649302944283347
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](C2CCCCC2)N(C(=O)C[C@@H](C)c2ccccc2)C(C)(C)C)cc1,C36587876_decoy,CP3A4,Decoy,0,-9.92168,-10.02,-4.8,-10.214385731246905
COc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccc(C)o2)C(=O)C[C@H](C)c2ccccc2)cc1,C36598749_decoy,CP3A4,Decoy,0,-9.84574,-10.97,-3.63,-10.699683461587911
Cc1ccc(CN(C(=O)c2ccc(F)cc2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(N(C)C)cc2)o1,C36602955_decoy,CP3A4,Decoy,0,-9.95467,-9.58,-4.03,-10.834235914692352
CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C1,C37427111_decoy,CP3A4,Decoy,0,-10.6283,-8.49,-3.19,-8.7092767299813
COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)sc2c1CC[C@@H](C)C2,C01936911_decoy,CP3A4,Decoy,0,-11.1983,-9.05,-2.07,-8.804429832073087
CC[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O,C38756642_decoy,CP3A4,Decoy,0,-10.0848,-10.97,-4.37,-11.569370643357194
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3C/C(=N\O)[C@@]2(OC(C)=O)C1,C08382305_decoy,CP3A4,Decoy,0,-11.4989,-10.59,-2.0,-10.17705823487973
CCCOc1cccc(/C=N/Nc2nc3c(c(=O)n2-c2ccc(C)cc2)[C@](C)(CCC)Cc2ccccc2-3)c1,C40036497_decoy,CP3A4,Decoy,0,-10.4734,-9.82,-4.51,-8.94485640532711
CC[C@H](C)N(C(=O)Cn1c([C@@H](C)NC(=O)c2ccc(Br)cc2)nc2ccccc21)[C@@H](C)CC,C40281539_decoy,CP3A4,Decoy,0,-8.94319,-9.66,-3.66,-8.522488684543957
CCCCOc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1OCC,C40343577_decoy,CP3A4,Decoy,0,-10.2669,-10.74,-4.5,-9.63334276709037
COc1cc(/C=N/NC(=O)COc2ccccc2Br)ccc1OCc1ccccc1Cl,C40911102_decoy,CP3A4,Decoy,0,-10.0551,-8.38,-2.76,-9.30552893999648
CCCC[C@H](CC)CNC(=O)c1cc(-c2csc(-c3ccnc(CC)c3)n2)n(C[C@@H]2CCCO2)c1C,C43252299_decoy,CP3A4,Decoy,0,-11.404,-9.25,-2.91,-9.527628623049711
CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CC[C@H](C(C)(C)C)C3)cc1,C09907694_decoy,CP3A4,Decoy,0,-11.7844,22.78,-4.74,4.513613661766199
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](C2CCCCC2)N(C(=O)CCC2CCCCC2)c2ccccc2)cc1,C36605803_decoy,CP3A4,Decoy,0,-10.3914,-11.46,-4.78,-10.23431705356192
CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)c2cccc(OC)c2)cc1,C22842315_decoy,CP3A4,Decoy,0,-10.6977,-9.55,-4.4,-9.8226162007673
O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F,C17863079_decoy,CP3A4,Decoy,0,-8.83045,-9.01,-2.57,-9.038494780126737
CCN(CCCNC(=O)CCC1=NC(=O)C2=C3CC[C@@H](C(C)(C)C)C[C@@H]3SC2=N1)c1cccc(C)c1,C64580406_decoy,CP3A4,Decoy,0,-10.7531,-9.62,-3.8,-8.043218564795758
CCOC(CN1C(=O)[C@](CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC,C03930890_decoy,CP3A4,Decoy,0,-10.0425,-10.3,-3.64,-12.132462424557014
CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1ccc(C(F)(F)F)cc1,C03125404_decoy,CP3A4,Decoy,0,-10.2171,-8.72,-4.8,-8.083343050589642
CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Br)n2-c2ccccc2)cc1,C00907321_decoy,CP3A4,Decoy,0,-11.4315,-10.53,-2.4,-10.294454436683488
Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)nnc1-c1ccccc1,C01758660_decoy,CP3A4,Decoy,0,-12.4877,-10.81,-4.11,-11.824804429508806
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]2CC=CCC2)cc1,C08694385_decoy,CP3A4,Decoy,0,-10.4614,-11.1,-3.69,-10.648348370039905
COc1ccc(NC(=O)[C@@H]([C@H]2CC=CCC2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1,C01415109_decoy,CP3A4,Decoy,0,-10.4991,-11.7,-3.9,-10.998495544043868
COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCSCC2)cc1,C08749601_decoy,CP3A4,Decoy,0,-10.6089,-11.68,-3.26,-11.21960841939926
CCCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)ccc1c23,C08880102_decoy,CP3A4,Decoy,0,-11.3026,-9.99,-3.55,-12.991041190154183
CCCN(Cc1cccn1Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)o1)C(=O)Nc1ccccc1F,C16534021_decoy,CP3A4,Decoy,0,-9.93835,-10.93,-3.32,-9.80021201193859
CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)NC12CC3CC(CC(C3)C1)C2,C16652044_decoy,CP3A4,Decoy,0,-10.5583,-9.55,-3.87,-9.801985503811524
CCOC(=O)c1sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)c(C(=O)OCC)c1C,C01873476_decoy,CP3A4,Decoy,0,-11.8269,-9.28,-3.46,-11.119290585531626
Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c12,C19941547_decoy,CP3A4,Decoy,0,-10.1233,-12.16,-4.5,-10.678544772448443
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)C[C@@H]3CCCO3)cc2c1,C19972995_decoy,CP3A4,Decoy,0,-10.8205,-11.47,-2.57,-9.874411271509114
CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccc(Cl)cc1)Cc1ccco1,C19973111_decoy,CP3A4,Decoy,0,-9.96713,-10.61,-2.65,-9.77717293516396
CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1,C20079494_decoy,CP3A4,Decoy,0,-10.4181,-10.96,-4.31,-10.795157283733808
CC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1,C22366886_decoy,CP3A4,Decoy,0,-11.3149,-9.78,-5.29,-9.65320951655796
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@@H](CCC(C)(C)O)OC(C)=O)CC[C@@]12O,C34704085_decoy,CP3A4,Decoy,0,-11.4466,-10.08,-3.32,-9.44134045979186
CCOc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1,C34918369_decoy,CP3A4,Decoy,0,-10.9643,-8.88,-4.28,-9.698725610382674
CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OCCC(C)C)c(OC)c1,C34918370_decoy,CP3A4,Decoy,0,-10.5812,-8.51,-4.6,-11.599457789584203
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OC,C34919674_decoy,CP3A4,Decoy,0,-11.1694,-8.36,-4.45,-9.298176445080788
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C([O-])C(=O)N2CC[NH+](C)C)ccc1OCCC(C)C,C35024679_decoy,CP3A4,Decoy,0,-11.1816,-8.83,-3.66,-9.539766408680364
CCCCCCc1ccc(C(=O)Nc2ccc([C@H]3NC(=O)N(CCC)C(C)=C3C(=O)OCCOC)cc2)cc1,C35710371_decoy,CP3A4,Decoy,0,-10.8742,-8.68,-2.52,-8.772220702520087
CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1,C36006721_decoy,CP3A4,Decoy,0,-10.4331,-10.43,-5.13,-9.816500462584102
C/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C(=O)CCC1CCCCC1)c1cccc(Cl)c1,C36481674_decoy,CP3A4,Decoy,0,-10.9889,-9.5,-5.67,-9.56252421774802
CC(C)(C)CC(C)(C)NC(=O)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccco1)C(=O)c1ccc(O)cc1,C36500258_decoy,CP3A4,Decoy,0,-9.47869,-10.97,-4.51,-10.884744859390926
COc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)C2CCCCC2)c2ccccc2Cl)cc1OC,C36540937_decoy,CP3A4,Decoy,0,-10.008,-10.17,-3.54,-10.41287440249601
Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(N(C)C)cc2)o1,C36556816_decoy,CP3A4,Decoy,0,-10.4345,-10.55,-4.56,-10.231337929261851
CCCN(C(=O)C(O)(c1ccccc1)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)cc1,C36573043_decoy,CP3A4,Decoy,0,-10.2074,-10.19,-4.36,-10.110546406575049
CCCCC[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C(=O)CCc1ccc(OC)cc1)C(C)(C)C,C36587518_decoy,CP3A4,Decoy,0,-9.74357,-9.88,-2.83,-9.522129700647303
C/C=C\[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccc(C)o1)C(=O)C(O)(c1ccccc1)c1ccccc1,C36599044_decoy,CP3A4,Decoy,0,-9.15136,-10.07,-2.69,-9.478310125805342
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(SC)cc1,C40019737_decoy,CP3A4,Decoy,0,-11.4503,-9.24,-3.07,-9.796903225905
Cc1ccc(C)c(OCC(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)c1,C40209948_decoy,CP3A4,Decoy,0,-10.36,-10.31,-3.69,-8.98761578368826
CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCCC)nn32)cc1OC,C40981353_decoy,CP3A4,Decoy,0,-10.7021,-9.1,-4.31,-10.63843748786595
CCc1cc(-c2nc(-c3cc(C(=O)N[C@@H](C)CC)c(C)n3CCc3ccc(OC)c(OC)c3)cs2)ccn1,C33862528_decoy,CP3A4,Decoy,0,-10.5568,-8.78,-3.85,-8.532384857273739
COc1ccc(CCNC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC,C00875377_decoy,CP3A4,Decoy,0,-9.05484,-9.27,-3.81,-9.315111758131916
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)cc1,C00888035_decoy,CP3A4,Decoy,0,-10.4574,-11.51,-4.24,-10.259875894841503
O=C(NCc1ccc(F)cc1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1,C00888106_decoy,CP3A4,Decoy,0,-10.7949,-11.94,-4.35,-10.5377770896602
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1,C00903775_decoy,CP3A4,Decoy,0,-11.4998,4.42,-3.86,-3.1124397766441323
COc1ccc(-n2c(CNc3ccccc3Cl)nnc2S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1,C00917388_decoy,CP3A4,Decoy,0,-10.6618,-9.85,-2.75,-11.681252230710122
COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1,C01261569_decoy,CP3A4,Decoy,0,-9.48503,-10.39,-1.77,-9.538753923005691
CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OCC)cc2)CCN(C)C4)cc1,C01279668_decoy,CP3A4,Decoy,0,-12.0631,-10.07,-3.82,-11.215019547241193
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c12,C01287875_decoy,CP3A4,Decoy,0,-11.0858,-11.03,-3.69,-10.61261580316934
COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,C01431148_decoy,CP3A4,Decoy,0,-10.0691,-8.75,-1.62,-8.209143355965777
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)ccc1OC(C)=O,C01761846_decoy,CP3A4,Decoy,0,-11.5736,-9.24,-2.99,-10.18025164506761
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O,C01772615_decoy,CP3A4,Decoy,0,-11.3995,-9.27,-3.97,-8.919259854643524
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(OC)c1OC,C01820845_decoy,CP3A4,Decoy,0,-10.7565,-9.6,-3.07,-8.682068776254052
CCOC(=O)c1ccc(NC(=O)CCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1,C01830002_decoy,CP3A4,Decoy,0,-11.3343,-10.7,-4.27,-9.494269155711075
CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(OCC)cc2)cc1,C01851416_decoy,CP3A4,Decoy,0,-11.406,12.63,-3.23,0.5173846032508663
CCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c(C(=O)OCC)c1C,C01876973_decoy,CP3A4,Decoy,0,-11.1293,-9.13,-3.91,-9.176981348722313
COc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2c(O)cccc2O)c2ccccc2)cc1OC,C36610160_decoy,CP3A4,Decoy,0,-9.24342,-10.61,-3.81,-9.567949119551123
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc(Br)c1O,C00708097_decoy,CP3A4,Decoy,0,-10.2686,-9.96,-1.79,-9.211592460606171
N#CC(Cc1cc(Cl)cc2c1OCOC2)(Cc1cc(Cl)cc2c1OCOC2)C(=O)NCCc1ccccc1,C03324745_decoy,CP3A4,Decoy,0,-10.7376,-9.91,-4.36,-10.546582477285565
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1,C01770511_decoy,CP3A4,Decoy,0,-10.7683,-9.66,-3.96,-9.517556096554506
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc2Cl)cc1,C01876288_decoy,CP3A4,Decoy,0,-9.85047,-10.27,-3.43,-9.104695341530324
COc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4ccc(OC)cc4)ccc2-3)cc1,C01886329_decoy,CP3A4,Decoy,0,-9.89611,-10.91,-4.11,-10.245151875701612
COc1ccccc1NC(=O)C1C(C)=NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@H]1c1cccs1,C06015260_decoy,CP3A4,Decoy,0,-11.854,-9.94,-1.65,-9.548752335248595
CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C1,C03340072_decoy,CP3A4,Decoy,0,-10.8831,-11.27,-3.71,-9.72105536001071
Clc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1,C08694759_decoy,CP3A4,Decoy,0,-11.1501,-11.0,-3.59,-10.478426557473412
CC[C@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1,C08695586_decoy,CP3A4,Decoy,0,-10.8532,10.66,-2.87,-0.0957473842741107
Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCCCC2)C1(C)C,C08749356_decoy,CP3A4,Decoy,0,-11.7155,-11.58,-3.71,-11.043817765505173
C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)CCCCC)C[C@@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O,C15155879_decoy,CP3A4,Decoy,0,-11.1217,-9.01,-2.34,-9.520640680501788
C[C@@H](NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccc(N2CCCC2)cc1,C22367055_decoy,CP3A4,Decoy,0,-11.8628,-10.0,-2.66,-11.047141307768714
C[C@H](NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N[C@H](C)c3ccccc3)ccc1-2)c1ccccc1,C01875307_decoy,CP3A4,Decoy,0,-10.8515,-11.08,-3.22,-10.8941653746798
CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CC)C(=O)Nc1c(C(C)C)cccc1C(C)C,C35067119_decoy,CP3A4,Decoy,0,-9.61657,-11.04,-3.94,-10.631025297302171
CCCCNC(=O)CN1C(=O)CS[C@H](c2ccccc2F)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21,C35848556_decoy,CP3A4,Decoy,0,-9.95638,-8.27,-4.97,-10.159892781957424
Cc1ccc([C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2c(O)cccc2O)c2cccc(Cl)c2)c(C)c1,C36484838_decoy,CP3A4,Decoy,0,-9.90978,-11.36,-3.44,-10.018975001934557
CC[C@H](C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(N(C)C)cc1)c1ccccc1,C36558680_decoy,CP3A4,Decoy,0,-10.4645,-9.89,-4.17,-9.915842525244043
CCCCC/C=C/C(=O)N([C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1)C(C)(C)C,C36582311_decoy,CP3A4,Decoy,0,-10.1704,-9.04,-3.26,-9.683644382990735
COc1ccc(CCC(=O)N(Cc2ccc(C)o2)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccccc2O)cc1,C36598033_decoy,CP3A4,Decoy,0,-9.57814,-9.63,-3.08,-11.703122369359226
Cc1ccc([C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccc(C)o2)C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1,C36601319_decoy,CP3A4,Decoy,0,-8.99301,-9.65,-4.29,-9.441141000549006
C=CCn1c(N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2c(c1=O)[C@](C)(CCC)Cc1ccccc1-2,C40036289_decoy,CP3A4,Decoy,0,-11.7362,-10.35,-4.13,-10.075956275035466
CCCCOc1ccccc1/C=N/Nc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2,C40036920_decoy,CP3A4,Decoy,0,-10.8833,-10.57,-3.87,-11.407351738675851
CCCCC1CCC(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C(C)(C)C)C3)CC1,C40038607_decoy,CP3A4,Decoy,0,-11.9586,-10.1,-3.24,-11.500609813646012
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1,C40392121_decoy,CP3A4,Decoy,0,-10.9287,-9.65,-3.53,-9.871078946876956
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(C(C)C)cc1,C40392124_decoy,CP3A4,Decoy,0,-9.30028,-9.47,-3.99,-8.921399444328152
CCCCOc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC,C39912730_decoy,CP3A4,Decoy,0,-10.8959,-9.54,-3.95,-9.728769349611753
CCOc1cc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C,C38705956_decoy,CP3A4,Decoy,0,-8.99563,-9.53,-4.73,-7.959893151789859
Cc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1C,C00887375_decoy,CP3A4,Decoy,0,-11.0714,-10.04,-2.86,-9.878183503790918
C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccc(CCBr)cc1,C01055502_decoy,CP3A4,Decoy,0,-9.64172,-9.68,-3.22,-8.830436751900006
COc1ccc(CCNc2nc(SC)nc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)cc1OC,C01270445_decoy,CP3A4,Decoy,0,-13.73,-8.96,-2.45,-9.77854406455562
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1,C01382274_decoy,CP3A4,Decoy,0,-11.0155,-11.64,-3.25,-10.397234811786523
Cc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccc(C)cc2)cc1,C01756053_decoy,CP3A4,Decoy,0,-12.3379,-10.31,-2.87,-10.419342542766664
CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)sc2c1CC[C@@H](C)C2,C01757195_decoy,CP3A4,Decoy,0,-11.8078,-10.68,-1.47,-10.028588355082473
CCCCc1nc2sc3c(SCC(=O)Nc4ccc(C(C)=O)cc4)ncnc3c2c2c1COC(C)(C)C2,C01773674_decoy,CP3A4,Decoy,0,-12.8606,-10.48,-3.43,-10.072500663143646
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccc(Cl)cc2)cc1,C01777678_decoy,CP3A4,Decoy,0,-8.64922,-10.21,-4.5,-8.539998341347179
CCOC(=O)[C@H]1C(C)=Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2[C@@H]1c1ccc(C(=O)OC)cc1,C01786118_decoy,CP3A4,Decoy,0,-10.6605,-9.13,-2.68,-9.770882808119346
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1,C01794631_decoy,CP3A4,Decoy,0,-11.8188,-9.19,-2.32,-12.353116902473904
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)cc1,C01801619_decoy,CP3A4,Decoy,0,-8.32248,-12.27,-3.79,-9.604403661196788
CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)n(CCc4ccccc4)c(=O)c23)CO1,C01813550_decoy,CP3A4,Decoy,0,-12.5572,-10.35,-3.69,-10.03829122259851
Cc1ccc(-n2c(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])nc3sc4c(c3c2=O)CCCC4)cc1,C01821919_decoy,CP3A4,Decoy,0,-10.7387,-10.24,-3.81,-10.039152488161976
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(N(C)C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1,C01822450_decoy,CP3A4,Decoy,0,-11.7046,-7.66,-3.59,-9.563988702066611
CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1,C01825997_decoy,CP3A4,Decoy,0,-10.3396,-7.75,-3.3,-9.018267862064274
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc(Br)c1O,C01830402_decoy,CP3A4,Decoy,0,-13.3035,-10.42,-2.84,-11.328398263189824
C=C(NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1)c1ccc(OC(C)=O)cc1,C01840766_decoy,CP3A4,Decoy,0,-11.2982,-9.04,-2.76,-9.521804676226546
CC[NH+](CC)c1ccc([N-]C2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(O)c(OC)c2)cc1,C01850554_decoy,CP3A4,Decoy,0,-11.5971,12.08,-3.74,0.207723227073356
CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1,C01860214_decoy,CP3A4,Decoy,0,-11.8829,0.97,-2.94,-4.146280336723535
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/C(Br)=C/c1ccccc1,C01862735_decoy,CP3A4,Decoy,0,-11.8616,-9.42,-3.03,-8.908677580951597
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,C01864132_decoy,CP3A4,Decoy,0,-13.1456,38.37,-3.31,9.614764372721384
CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1,C01874754_decoy,CP3A4,Decoy,0,-11.7566,10.95,-3.47,-0.3011108730269445
COc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)o2)cc(OC)c1OC,C02650614_decoy,CP3A4,Decoy,0,-10.4055,-8.84,-3.36,-7.264752755109844
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2C(F)(F)F)cc1,C00918291_decoy,CP3A4,Decoy,0,-9.03118,-9.87,-4.93,-8.585726549219446
COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2cc1OC,C00918890_decoy,CP3A4,Decoy,0,-10.4416,-10.62,-3.24,-9.31848488951542
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)c(Cl)cc2Cl)cc1Cl,C03336612_decoy,CP3A4,Decoy,0,-10.3906,-8.43,-3.68,-8.735038223615772
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,C03374409_decoy,CP3A4,Decoy,0,-9.64148,-9.84,-3.38,-6.951043682993098
CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,C06197863_decoy,CP3A4,Decoy,0,-10.2195,-4.1,-3.04,-4.588695760771635
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NC[C@H]3CCCO3)nc12,C01103705_decoy,CP3A4,Decoy,0,-10.1192,-10.31,-4.03,-8.493744913802844
COc1ccc(OC)c(/C=C/C(=O)NC[C@@H](c2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1,C09080255_decoy,CP3A4,Decoy,0,-9.92176,-9.34,-4.5,-8.88964659307368
COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(N(C)C)cc2)cc1,C09081027_decoy,CP3A4,Decoy,0,-10.2898,-9.69,-2.81,-8.670849078000764
CCCOc1ccc(/C=C/C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,C09105696_decoy,CP3A4,Decoy,0,-10.0141,-10.01,-2.69,-8.885117463830811
Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)cc1,C09152232_decoy,CP3A4,Decoy,0,-10.9117,-10.11,-2.75,-8.722972486284124
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)cc1,C09272566_decoy,CP3A4,Decoy,0,-9.35489,-9.36,-2.97,-7.352077052013158
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(Br)cc3)scc12,C09381414_decoy,CP3A4,Decoy,0,-11.6132,-10.07,-4.84,-10.2126843137711
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccccc2Cl)c2ccccc12,C02237222_decoy,CP3A4,Decoy,0,-9.77695,-10.69,-1.61,-11.008161231431432
COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)cc2)cc1OC,C02908595_decoy,CP3A4,Decoy,0,-11.1745,-9.01,-4.3,-9.044248477409228
COc1cc(CN(C(=O)C2CCCCC2)[C@H]2CCCCNC2=O)cc(OC)c1OCCc1ccsc1,C12191606_decoy,CP3A4,Decoy,0,-10.3237,-9.46,-2.79,-9.0124742010084
CC(C)CCn1c(=O)c2ccccc2n2c(CSCC(=O)Nc3ccccc3Br)nnc12,C02656161_decoy,CP3A4,Decoy,0,-9.51634,-9.54,-3.13,-8.664737327447106
N#C/C(=C\c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1,C02361425_decoy,CP3A4,Decoy,0,-9.37601,-10.89,-3.94,-8.90559161052825
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OC,C13881023_decoy,CP3A4,Decoy,0,-10.3898,-8.86,-2.06,-9.539144190640409
CC(C)COc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCCc2ccccc2)cc1Br,C14652524_decoy,CP3A4,Decoy,0,-9.83087,-9.65,-3.96,-9.617772005895889
CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCc1ccccc1,C14665117_decoy,CP3A4,Decoy,0,-9.95712,-10.0,-3.84,-9.442014535266257
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1)C(=O)NC[C@H]1CCCO1,C16701125_decoy,CP3A4,Decoy,0,-7.85528,-9.99,-3.97,-8.379105141064922
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,C22341440_decoy,CP3A4,Decoy,0,-10.0951,-8.71,-3.32,-8.572500920432942
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c(Br)c(OC)c1OC,C01985616_decoy,CP3A4,Decoy,0,-9.22613,-8.31,-3.7,-7.673446499595412
Cc1ccc(C(=O)CSc2nc3cc(C(=O)NC[C@H]4CCCO4)ccc3c(=O)n2CCC(C)C)cc1,C32944628_decoy,CP3A4,Decoy,0,-9.8964,-10.3,-3.33,-9.18834082456426
Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1,C33058791_decoy,CP3A4,Decoy,0,-11.1782,-11.39,-4.87,-10.05894836611373
Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,C33058998_decoy,CP3A4,Decoy,0,-11.2639,-10.75,-4.04,-9.34452983991438
Cc1ccc2nc(NC[C@H]3CCCO3)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1,C33516562_decoy,CP3A4,Decoy,0,-10.2946,-10.49,-4.48,-8.4873177871497
COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C33628213_decoy,CP3A4,Decoy,0,-8.09082,-8.4,-3.39,-8.358309089216233
Cc1ccc2nc(NC[C@H]3CCCO3)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1,C33803778_decoy,CP3A4,Decoy,0,-12.1339,-9.99,-2.58,-10.38045618149775
COc1cc(C(=O)N2[C@@H](c3cccs3)SC[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC,C35103494_decoy,CP3A4,Decoy,0,-10.448,-8.31,-2.48,-8.809037945265127
CCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(C(C)(C)C)cc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1,C35214911_decoy,CP3A4,Decoy,0,-10.2962,-7.91,-4.1,-8.945177708573917
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(C)cc2C)N(Cc2ccco2)C(=O)CCS)cc1,C36501314_decoy,CP3A4,Decoy,0,-10.3694,-9.86,-2.82,-9.284827296093152
C/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C(=O)c1ccc(OC)cc1)c1ccccc1Cl,C36543815_decoy,CP3A4,Decoy,0,-10.0374,-9.19,-4.85,-10.35539187327889
Cc1ccc([C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)N(Cc2ccc(C)o2)C(=O)CC(C)C)cc1,C36556272_decoy,CP3A4,Decoy,0,-9.76878,-9.06,-3.06,-9.464857630499507
C/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccc(C)o1)C(=O)Cc1ccccc1C,C36556739_decoy,CP3A4,Decoy,0,-8.17539,-10.33,-3.23,-8.591780400387561
COc1ccc(C(=O)N([C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)c2ccccc2C)C(C)(C)C)cc1,C36584426_decoy,CP3A4,Decoy,0,-9.57295,-9.78,-4.86,-9.295468153479671
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccc(C)cc2C)N(Cc2ccc(C)o2)C(=O)CCl)cc1,C36599929_decoy,CP3A4,Decoy,0,-9.60833,-10.7,-3.35,-10.04005789006569
C=C(C)C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)[C@H](C)c1ccccc1,C36601680_decoy,CP3A4,Decoy,0,-9.17964,-9.56,-4.76,-8.76035345518472
CN(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3ccccc3o2)N2CCN(c3ccc(F)cc3)CC2)cc1,C38666166_decoy,CP3A4,Decoy,0,-10.0654,-4.06,-1.75,-5.616404507452155
CCOc1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1,C38804582_decoy,CP3A4,Decoy,0,-10.0858,-9.75,-4.03,-9.11590184915232
CSc1cc2c(cc1S(=O)(=O)Oc1ccccc1)CCN1N[P@@](=O)(Cc3ccccc3)OC[C@@H]21,C39464207_decoy,CP3A4,Decoy,0,-9.63376,-10.67,-3.13,-8.527961578969515
CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O,C39851679_decoy,CP3A4,Decoy,0,-10.437,-8.79,-4.17,-10.115819751416913
CCOc1ccc(N2C(=O)[C@@H](Cc3ccccc3Cl)S/C2=C(\C#N)C(=O)NCc2ccco2)cc1,C39896514_decoy,CP3A4,Decoy,0,-9.77166,-10.71,-2.27,-9.47515259307332
CCCn1c(NCc2ccc(F)cc2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O,C40066869_decoy,CP3A4,Decoy,0,-9.74783,-9.74,-3.55,-9.112442140853975
COC(=O)c1c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)sc2c1[C@@H](C(=O)OC)CC2,C40852735_decoy,CP3A4,Decoy,0,-10.4302,-8.14,-1.89,-8.155030832261039
COc1ccc(CCn2c(-c3csc(-c4ccc(C)nc4)n3)cc(C(=O)NCC(C)C)c2C)cc1OC,C43251519_decoy,CP3A4,Decoy,0,-11.427,-10.07,-4.84,-9.263657371187016
COc1ccc(N2CCN([C@H](CNS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccco3)CC2)cc1,C38619454_decoy,CP3A4,Decoy,0,-9.94364,-10.34,-3.27,-8.749033988636484
CCc1ccc(-c2cc(C(=O)NCCC3=CCCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1,C57310360_decoy,CP3A4,Decoy,0,-10.9525,-10.19,-3.47,-10.221087603846694
CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1CCCN1C(=O)c1ccc(Br)cc1,C59180554_decoy,CP3A4,Decoy,0,-9.54121,-9.06,-1.94,-9.52747377248549
[H]/N=C1C(=C/c2cc(Cl)ccc2OCCOc2cc(C)ccc2C(C)C)/C(=O)N=C2SC(CC)=NN2/1,C27531189_decoy,CP3A4,Decoy,0,-10.3055,-9.55,-2.35,-8.856289486247565
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)[NH+](Cc1ccc(F)cc1)Cc1ccco1,C06149264_decoy,CP3A4,Decoy,0,-9.46174,-10.0,-3.55,-9.66763517793962
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[NH+](Cc1ccccc1)Cc1ccco1,C06149363_decoy,CP3A4,Decoy,0,-10.1977,-10.23,-2.55,-9.612297039048482
CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)[NH+](Cc1cccs1)C[C@@H]1CCCO1,C06149605_decoy,CP3A4,Decoy,0,-10.4952,-9.53,-3.81,-10.297373751422707
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)cc2c1,C06198023_decoy,CP3A4,Decoy,0,-11.3291,-10.61,-2.29,-12.968217235853537
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)[NH+](Cc3cccnc3)Cc3ccco3)cc2c1,C06135280_decoy,CP3A4,Decoy,0,-9.93053,-10.47,-1.78,-10.07465671170288
Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)[NH+](Cc3cccnc3)Cc3ccco3)c(O)nc2cc1C,C08670971_decoy,CP3A4,Decoy,0,-9.97619,-11.67,-4.79,-9.934771939179912
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1,C09045727_decoy,CP3A4,Decoy,0,-8.4919,-7.61,-4.81,-7.603653106685241
Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)CC3CCCC3)c(N3CCC[C@@H](O)C3)[nH+]c2c1,C12035202_decoy,CP3A4,Decoy,0,-10.2439,-10.33,-4.51,-10.05321399539002
CCC[C@@]1(C(=O)OCC)[NH2+][C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21,C12497696_decoy,CP3A4,Decoy,0,-10.1815,-8.19,-2.34,-8.19135674054164
CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21,C12497700_decoy,CP3A4,Decoy,0,-10.0411,-6.5,-4.15,-7.269889553299626
CC[NH+](CC)CCCN1CC(=O)N2[C@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,C02093672_decoy,CP3A4,Decoy,0,-10.2282,-9.64,-3.71,-10.258147131517497
COc1ccc(Cn2nnnc2C[NH+](Cc2ccc(C)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,C13033363_decoy,CP3A4,Decoy,0,-9.1782,-10.86,-4.52,-9.387188729834088
CC[C@@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O,C13064236_decoy,CP3A4,Decoy,0,-9.32548,-9.83,-3.66,-9.52008453323745
CC[C@@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,C13064402_decoy,CP3A4,Decoy,0,-10.4835,-11.67,-4.06,-9.85925250528222
CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,C13064444_decoy,CP3A4,Decoy,0,-10.898,-10.3,-3.2,-9.371446338457492
CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064814_decoy,CP3A4,Decoy,0,-9.54345,-10.64,-2.95,-8.997496319071693
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[NH+](Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064891_decoy,CP3A4,Decoy,0,-9.1505,-9.18,-4.97,-8.573025475947496
CC[C@H](c1nnnn1Cc1ccco1)[NH+](Cc1ccccc1OC)Cc1cc2c(C)cc(C)cc2[nH]c1=O,C13064962_decoy,CP3A4,Decoy,0,-9.37429,-10.01,-4.87,-9.513745216410324
Cc1ccc(C[NH+](Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1,C13065435_decoy,CP3A4,Decoy,0,-8.28736,-12.35,-3.26,-9.059953796600398
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)[NH+](Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1,C06301584_decoy,CP3A4,Decoy,0,-9.59726,-10.27,-3.57,-9.61669145896031
Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+](Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12,C06443665_decoy,CP3A4,Decoy,0,-10.3305,-10.25,-2.43,-9.73031725761211
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+](CC)CC)c1,C09244245_decoy,CP3A4,Decoy,0,-10.6152,-9.32,-3.36,-9.015673974970689
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1,C09358869_decoy,CP3A4,Decoy,0,-9.51248,-9.02,-2.27,-12.437542563846876
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,C13495866_decoy,CP3A4,Decoy,0,-8.99311,-11.04,-2.53,-9.497681358396424
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccc(OC)c1OC,C09370758_decoy,CP3A4,Decoy,0,-9.82563,-8.74,-3.72,-10.604323969221667
CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1,C16688440_decoy,CP3A4,Decoy,0,-11.6225,-8.41,-4.69,-8.984811668169264
CCC[C@@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21,C12497973_decoy,CP3A4,Decoy,0,-10.4482,-7.59,-1.52,-7.423807503435174
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1,C20115000_decoy,CP3A4,Decoy,0,-7.21508,-8.85,-2.63,-7.203980812258598
COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccccc1Cl,C22109165_decoy,CP3A4,Decoy,0,-10.9056,-7.76,-2.26,-9.308188082748089
CC(=O)c1cccc(NC(=O)N(Cc2ccco2)C2CC[NH+](Cc3ccccc3S(C)(=O)=O)CC2)c1,C24884117_decoy,CP3A4,Decoy,0,-9.19221,-10.09,-3.85,-8.18058331861932
CC[NH+](CC)CCC[C@H](C)NC(=O)c1csc(CSc2nnc(C)n2-c2cccc(Cl)c2)n1,C35342996_decoy,CP3A4,Decoy,0,-11.617,-8.46,-3.27,-9.089393099522828
C#CCOC[C@H](O)C[NH+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1,C35777703_decoy,CP3A4,Decoy,0,-9.345,-8.15,-3.86,-8.998370853121854
CC1CCN(c2onc(-c3ccccc3)c2C[NH+](C[C@H](O)COc2ccccc2)C[C@@H]2CCCO2)CC1,C35781431_decoy,CP3A4,Decoy,0,-10.214,-10.37,-3.66,-9.764458151794797
CC[C@H](C)[NH+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C[C@H](O)CN1CCOCC1,C36249095_decoy,CP3A4,Decoy,0,-10.7528,-9.54,-2.11,-9.629918085649228
COc1ccccc1Oc1c(C[NH+](CC2CC2)C[C@H](O)CN2CCOCC2)c(C)nn1-c1ccccc1,C36302326_decoy,CP3A4,Decoy,0,-10.6815,-9.07,-2.42,-10.388651177868663
Cn1nc(-c2ccccc2)c(C[NH+](C[C@H](O)COC(C)(C)C)C[C@@H]2CCCO2)c1Oc1cccc(F)c1,C36307249_decoy,CP3A4,Decoy,0,-9.01683,-9.64,-3.66,-8.58235747627825
CC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+](Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C33937066_decoy,CP3A4,Decoy,0,-9.27668,-10.99,-4.41,-9.952916869946767
COc1ccc(C(=O)N/N=C/c2ccc(OC)c(C[NH+]3CCc4cc(OC)c(OC)cc4[C@H]3C)c2)cc1,C13497228_decoy,CP3A4,Decoy,0,-10.99,-9.34,-4.06,-8.4647265757602
CCOC(=O)c1cccc(NC(=O)[C@@H]2CCC[NH+](Cc3nc(-c4cccc(Br)c4)no3)C2)c1,C38904664_decoy,CP3A4,Decoy,0,-10.988,-9.85,-2.68,-9.250275604314032
O=Cc1cccc(OC[C@@H](O)C[NH+](Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)c1,C40318645_decoy,CP3A4,Decoy,0,-9.29746,-9.35,-4.62,-7.915514816347464
Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[NH+](CC(C)C)C[C@@H](O)CN1CCOCC1,C36304003_decoy,CP3A4,Decoy,0,-10.1303,-9.7,-3.15,-9.533342868362734
CCOc1cc(/C=C2/C(=[NH2+])N3N=C(CC)SC3=NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1,C27549785_decoy,CP3A4,Decoy,0,-9.53062,-8.89,-3.97,-7.983527184205037
COc1cc(/C=C2/C(=[NH2+])N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1,C12285443_decoy,CP3A4,Decoy,0,-11.5402,-8.92,-1.81,-11.913049494981069
CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)C1,C41586377_decoy,CP3A4,Decoy,0,-10.7437,-8.96,-3.38,-9.72629316317882
CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)C1,C41586405_decoy,CP3A4,Decoy,0,-9.81545,-8.72,-2.11,-8.39083702236286
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)C1,C41586406_decoy,CP3A4,Decoy,0,-10.5581,-8.32,-3.54,-9.725846111437976
Cc1cccc(S(=O)(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)c1,C63187687_decoy,CP3A4,Decoy,0,-9.75827,-10.38,-2.78,-9.387684604517704
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(=O)C1=c2ccccc2=[NH+]C1,C39944576_decoy,CP3A4,Decoy,0,-8.00213,-8.61,-3.94,-7.05073220074147
O=C(COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,C63258829_decoy,CP3A4,Decoy,0,-9.30042,-10.21,-3.08,-9.328268597935075
COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(C(C)(C)C)cc2)cc1OC,C45912744_decoy,CP3A4,Decoy,0,-9.88853,-10.21,-3.29,-9.423329842323646
C=CCc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)c1[O-],C16680094_decoy,CP3A4,Decoy,0,-11.9293,-8.2,-3.99,-9.148604478419571
CCOc1ccc(CSCCc2c(C)nc(SCc3ccc(OC)c([N+](=O)[O-])c3)nc2[O-])cc1,C16854072_decoy,CP3A4,Decoy,0,-9.04338,-9.13,-4.09,-9.84243725636778
O=C([O-])CCCCC[C@@H](CNS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1)c1cccnc1,C27438292_decoy,CP3A4,Decoy,0,-10.5214,-10.04,-2.16,-11.972308312337342
C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)nc1C,C33364504_decoy,CP3A4,Decoy,0,-10.703,-10.23,-2.88,-9.58855801337796
Cn1c([O-])c(C(=O)/C=C/C[C@H](c2ccccc2)N(c2ccccc2)c2ccccc2)c(=O)c2ccccc21,C04235435_decoy,CP3A4,Decoy,0,-10.0548,-11.21,-1.85,-10.256694417849973
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC,C33526213_decoy,CP3A4,Decoy,0,-9.61448,-9.83,-2.8,-9.281513138172633
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nccs2)cc1OCC,C33546511_decoy,CP3A4,Decoy,0,-10.1222,-9.24,-2.09,-8.369461342581726
CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(CC)cc2)nc1C,C34953522_decoy,CP3A4,Decoy,0,-10.3103,-10.81,-3.32,-10.511765925991794
CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(CC)cc2)nc1C,C35420616_decoy,CP3A4,Decoy,0,-10.1126,-9.14,-4.12,-8.07731377663608
CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2CCc2ccccc2)cc1OCC,C35445023_decoy,CP3A4,Decoy,0,-10.2258,-11.05,-3.96,-9.699956785137791
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1,C35445394_decoy,CP3A4,Decoy,0,-9.83476,-11.02,-1.69,-9.360596871568852
COCCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc(F)cc3)N2[C@H]1c1cccs1,C35695879_decoy,CP3A4,Decoy,0,-11.7965,-9.17,-1.98,-9.66987837749731
CCN(CC)C(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NC[C@H]3CCCO3)N2[C@H]1c1ccc(Cl)cc1,C35698228_decoy,CP3A4,Decoy,0,-10.9328,-8.93,-3.22,-8.072376622321034
CC(C)COc1nc(-c2ccccc2F)n(-c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)n1,C35794512_decoy,CP3A4,Decoy,0,-10.8376,-10.23,-3.25,-9.506794499091518
[S-]/C(=N\C1=C(Cl)[C@@H](Cc2ccc(Cl)c(Cl)c2)N=N1)N(Cc1ccccc1)Cc1ccccc1,C22840438_decoy,CP3A4,Decoy,0,-10.7808,-10.15,-2.68,-8.703595482714908
CCN/C([O-])=C/C1=CSC2=NC(c3ccccc3)=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3)N12,C36064320_decoy,CP3A4,Decoy,0,-11.1024,-7.95,-2.53,-9.264056995935247
CCC/C=C/[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1cccc(Cl)c1,C36484327_decoy,CP3A4,Decoy,0,-8.76837,-10.36,-2.53,-9.425016581241843
CCCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@H](C(=O)NC(C)(C)CC(C)(C)C)[C@@H](C)c1ccccc1,C36513834_decoy,CP3A4,Decoy,0,-9.0055,-9.4,-3.51,-9.183229831533737
CCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@@H](C(=O)NC(C)(C)C)C(c1ccccc1)c1ccccc1,C36570121_decoy,CP3A4,Decoy,0,-8.55855,-9.51,-4.28,-9.676372009138294
CCCCNC(=O)[C@H](c1c(OC)ccc2ccccc12)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])C(C)(C)C,C36585874_decoy,CP3A4,Decoy,0,-7.70613,-9.19,-3.61,-8.447491605688523
CCCCC[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccc(C)o1)C(=O)c1cc([N+](=O)[O-])ccc1[O-],C36596729_decoy,CP3A4,Decoy,0,-8.82004,-8.68,-4.31,-9.392766568873242
CCOC(=O)c1c(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)sc2c1CCCC2,C38756553_decoy,CP3A4,Decoy,0,-10.7163,-9.95,-2.95,-11.940182207821412
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(C#N)/C([O-])=N/c2nnc(CCC)s2)cc1F,C39997860_decoy,CP3A4,Decoy,0,-11.4233,-7.72,-4.5,-9.633135231815189
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(C#N)/C([O-])=N/c2nnc(C(C)C)s2)cc1F,C39997898_decoy,CP3A4,Decoy,0,-11.4345,4.62,-2.52,-2.9921614742060503
CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1,C40000117_decoy,CP3A4,Decoy,0,-11.6322,-9.87,-2.51,-10.259076953476267
O=C(C1=C([O-])C(=O)N(c2nnc(SC/C=C/c3ccccc3)s2)[C@@H]1c1cccs1)c1ccccc1,C40000570_decoy,CP3A4,Decoy,0,-10.4356,-9.8,-3.37,-8.389593005550974
C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)c(C)c2)[C@H]1c1ccc(OCCCCC)c(OCC)c1,C40027170_decoy,CP3A4,Decoy,0,-10.0884,-8.75,-4.09,-9.205514255296045
C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OCCC)c(C)c2)[C@H]1c1cc(Br)ccc1OC,C40027370_decoy,CP3A4,Decoy,0,-9.45484,-8.72,-2.71,-10.23792996875242
C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(CC=C)[C@H]2c2ccc(OCCC(C)C)c(OCC)c2)cc1,C40028791_decoy,CP3A4,Decoy,0,-10.2012,-9.11,-4.19,-9.354739872750292
Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCOCCO)[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1,C40076319_decoy,CP3A4,Decoy,0,-10.5726,-9.33,-3.96,-10.657192421373612
C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(CCCC)[C@H]2c2ccc(OCCC)c(OCC)c2)c(C)c1,C40083424_decoy,CP3A4,Decoy,0,-10.6933,-8.82,-5.04,-10.389852732518564
C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(CCCC)[C@H]2c2ccc(OCC=C)c(OCC)c2)c(C)c1,C40083426_decoy,CP3A4,Decoy,0,-10.6148,-8.89,-3.41,-9.237892102468898
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C([O-])C(=O)N2CCCC)cc1OCC,C40093646_decoy,CP3A4,Decoy,0,-10.3553,-8.71,-4.65,-10.180921628988276
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OCC(C)C)c(OC)c1,C40094319_decoy,CP3A4,Decoy,0,-10.3033,-9.06,-4.61,-9.546603848267669
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2CCCC)cc1OCC,C40096853_decoy,CP3A4,Decoy,0,-10.1993,-10.02,-3.66,-9.33554439964802
CCCCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cc(Br)ccc1OC,C40098452_decoy,CP3A4,Decoy,0,-9.67262,-9.27,-2.69,-9.993114803442475
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1,C40100140_decoy,CP3A4,Decoy,0,-10.2331,-10.45,-2.89,-10.493639625383937
CCCCCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2CCCOC)cc1OC,C39898236_decoy,CP3A4,Decoy,0,-10.608,-8.81,-2.58,-9.277712327212306
CCCCCCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2CCCCC)cc1OC,C39898612_decoy,CP3A4,Decoy,0,-11.3369,-9.26,-2.51,-10.73604967969036
O=C([O-])CCCCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S,C40927926_decoy,CP3A4,Decoy,0,-8.99078,-9.12,-1.71,-8.538481427107092
CCOc1ccc(OCC)c(N2C(=O)N=C([O-])/C(=C\c3cc(C)n(-c4ccccc4C(C)C)c3C)C2=O)c1,C59104754_decoy,CP3A4,Decoy,0,-9.83195,-9.87,-4.34,-8.942001162495853
CCOC(=O)C1=C([O-])/C(=C/c2cc(Cl)c(OCC#N)c(OC)c2)S/C1=N\c1ccc(OCC)cc1,C59105286_decoy,CP3A4,Decoy,0,-10.7945,-8.59,-2.13,-8.558085193557247
CCOC(=O)C1=C([O-])/C(=C/c2cc(OCC)c(OCC)cc2Cl)S/C1=N\c1ccc(OC)cc1,C59247479_decoy,CP3A4,Decoy,0,-10.2487,-8.1,-3.62,-9.099465531088258
CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCC(=O)OC,C59598347_decoy,CP3A4,Decoy,0,-10.6259,-8.66,-1.3,-7.741204871274053
C=CCOc1cc(Br)c(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC,C59599913_decoy,CP3A4,Decoy,0,-10.2565,-9.44,-2.47,-8.282703119207651
C=C(C)[C@@H]1CC=C(C)/C(=N/[N-]C2=NC(=O)[C@H](CC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)S2)C1,C22506959_decoy,CP3A4,Decoy,0,-10.4074,-10.81,-4.18,-9.912309012740502
CCCCC[C@@H]1CCCC/C1=N\[N-]C1=NC(=O)[C@H](CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)S1,C22507005_decoy,CP3A4,Decoy,0,-10.8926,-9.73,-3.85,-10.487302011777269
CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OC)cc3)C3=C([O-])CC(C)(C)CC3=N2)cc1,C13297901_decoy,CP3A4,Decoy,0,-11.3367,-10.65,-4.55,-9.541489503786313
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn([C@@H](C)OCC)n2)cc1,C65740882_decoy,CP3A4,Decoy,0,-9.1472,-9.39,-3.8,-8.84389362950215
Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1,C66201048_decoy,CP3A4,Decoy,0,-9.67963,-9.79,-3.52,-7.984283903524926
CC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3s2)cc1,C03663958_decoy,CP3A4,Decoy,0,-8.88035,-9.15,-2.36,-8.093097100719817
O=C([O-])COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1,C13425226_decoy,CP3A4,Decoy,0,-10.0366,-6.26,-4.1,-6.802919175776865
O=C([O-])CCCC/C=C(\c1cccnc1)c1ccccc1-c1nc(C(=O)NCCCCC2CCCCC2)co1,C29561856_decoy,CP3A4,Decoy,0,-10.1151,-10.26,-3.75,-9.521367033034036
O=C([O-])CCCC/C=C(/c1ccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1,C29567285_decoy,CP3A4,Decoy,0,-10.2166,-10.2,-3.86,-8.89548911158993
Cc1ccc(C(C)C)c(OCCCn2cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3[O-])c3ccccc32)c1,C08742604_decoy,CP3A4,Decoy,0,-11.0697,-10.13,-4.17,-11.547184543162963
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C([O-])C(=O)N2CCc2ccccc2)cc1OCC,C34920581_decoy,CP3A4,Decoy,0,-9.98905,-9.14,-2.32,-9.923586737031249
C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(CC)cc2)nc1C,C34953734_decoy,CP3A4,Decoy,0,-10.82,-10.61,-2.5,-11.169027778462622
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1OCC,C35278323_decoy,CP3A4,Decoy,0,-9.72193,-8.37,-2.48,-9.273991231675245
CCCCCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2Cc2ccccc2)cc1OCC,C35444677_decoy,CP3A4,Decoy,0,-10.4941,-9.62,-2.84,-10.148805373348548
CCOC(=O)[C@H]1CCCN(/C([O-])=C/C2=CSC3=NC(CC)=C(C(=O)OC)[C@@H](c4ccc(F)cc4)N23)C1,C35696613_decoy,CP3A4,Decoy,0,-10.6197,-9.34,-4.03,-8.784371112174101
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N3CCC[C@@H](C(=O)OCC)C3)N2[C@@H]1c1ccc(F)cc1,C35697103_decoy,CP3A4,Decoy,0,-10.4079,-9.24,-1.29,-8.527811982620687
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(/C=C(\[O-])NCC(C)C)=CSC2=N1,C35703686_decoy,CP3A4,Decoy,0,-10.6372,-9.43,-4.66,-8.933961045181043
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NCC3CC3)N2[C@H]1c1cccc([N+](=O)[O-])c1,C35705039_decoy,CP3A4,Decoy,0,-11.0779,-9.24,-2.18,-9.496419269577087
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])N[C@H](C)CC)N2[C@@H]1c1ccc([N+](=O)[O-])cc1,C35705056_decoy,CP3A4,Decoy,0,-9.30384,-6.92,-3.45,-7.996375012367025
CCN/C([O-])=C/C1=CSC2=NC(c3ccccc3)=C(C(=O)OCC)[C@@H](c3cccc(OC)c3OC)N12,C35705065_decoy,CP3A4,Decoy,0,-9.15237,-8.37,-3.14,-8.883230771342138
CC[C@H](C)N/C([O-])=C/C1=CSC2=NC(C)=C(C(=O)Nc3ccccc3OC)[C@@H](c3ccc(Cl)cc3)N12,C35709944_decoy,CP3A4,Decoy,0,-9.26739,-8.61,-3.28,-8.040575748981153
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCCc3ccc(OC)c(OC)c3)N2[C@@H]1c1cccc(F)c1,C35970470_decoy,CP3A4,Decoy,0,-10.9901,-8.93,-4.26,-9.014603219728482
CCN/C([O-])=C/C1=CSC2=NC(C)=C(C(=O)OCC)[C@@H](c3ccc(OCc4ccccc4)c(OC)c3)N12,C36050293_decoy,CP3A4,Decoy,0,-9.0802,-9.54,-4.48,-9.135882991528282
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N[C@@H](C)c3ccccc3)N2[C@H]1c1cccc([N+](=O)[O-])c1,C36050911_decoy,CP3A4,Decoy,0,-10.6968,-9.32,-1.95,-9.20630066345822
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C)N2C(/C=C(\[O-])NC[C@H]3CCCO3)=CSC2=N1,C36052995_decoy,CP3A4,Decoy,0,-10.9337,-9.37,-1.69,-9.377669643373464
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc(F)cc3)N2[C@@H]1c1ccccc1OC,C36058646_decoy,CP3A4,Decoy,0,-10.2801,-9.38,-3.83,-9.54644884876083
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC(C)C)N2[C@H]1c1cccc(OC)c1OC,C36064353_decoy,CP3A4,Decoy,0,-9.92969,-8.05,-3.89,-9.235370611089756
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC3CC3)N2[C@@H]1c1cccc(OC)c1OC,C36064354_decoy,CP3A4,Decoy,0,-10.5757,-8.35,-2.98,-10.280435760118907
CCOC(=O)[C@@H]1CCCN(/C([O-])=C/C2=CSC3=NC(CC)=C(C(=O)OC)[C@H](c4ccc(C)cc4C)N23)C1,C36064761_decoy,CP3A4,Decoy,0,-9.20364,-8.73,-2.46,-10.12748320342591
COc1cccc([C@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(/C=C(\[O-])NC[C@H]4CCCO4)N32)c1OC,C36064787_decoy,CP3A4,Decoy,0,-10.88,-8.5,-3.52,-9.010096814762129
COc1cc(OC)cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(/C=C(\[O-])NCc4ccco4)N32)c1,C36064843_decoy,CP3A4,Decoy,0,-10.7103,-7.8,-1.71,-8.483012966446664
CC(C)OC(=O)C1=C(C(F)(F)F)N=C2SC=C(/C=C(\[O-])NC3CC3)N2[C@H]1c1ccc(C(C)C)cc1,C36065067_decoy,CP3A4,Decoy,0,-9.8336,-9.41,-2.44,-10.50355876476879
CCCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C,C36513814_decoy,CP3A4,Decoy,0,-9.171,-9.6,-1.58,-10.21338513044856
CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OCC)cc4)c3C)C([O-])=NC2=S)cc1,C36542237_decoy,CP3A4,Decoy,0,-12.1978,-9.47,-3.51,-9.364397007984536
C[C@H](c1ccccc1)[C@H](C(=O)NC(C)(C)C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1Cl,C36544645_decoy,CP3A4,Decoy,0,-8.65896,-9.25,-3.25,-8.149907032689333
CCOC(=O)[C@H]1C2=C(CCCCC2)S[C@@H]1NC(=O)[C@@H](C)Sc1nnc2nc([O-])cc(C(C)(C)C)n12,C39732326_decoy,CP3A4,Decoy,0,-10.4567,-9.36,-3.69,-8.774306088998266
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(C#N)/C([O-])=N/c2nnc(CCC)s2)cc1C,C39997851_decoy,CP3A4,Decoy,0,-11.8062,-8.98,-3.18,-11.265941084288368
CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(C#N)/C([O-])=N/c2nnc(SC)s2)cc1,C39998019_decoy,CP3A4,Decoy,0,-13.5168,-8.75,-2.29,-10.5990642226803
CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(OCC(C)C)c(C)c3)[C@H]2c2cccs2)s1,C40000252_decoy,CP3A4,Decoy,0,-11.0799,-9.81,-4.04,-10.427727356620938
C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nnc(SCC)s2)cc1,C40000448_decoy,CP3A4,Decoy,0,-10.9101,-8.88,-4.38,-9.84280201481292
C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OCCCC)c(C)c2)[C@@H]1c1ccc(OCC(C)C)c(OC)c1,C40027721_decoy,CP3A4,Decoy,0,-10.333,-8.8,-3.95,-10.013890616528307
Cc1ccc(C(=O)C2=C([O-])C(=O)N(CCOCCO)[C@@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1,C40076318_decoy,CP3A4,Decoy,0,-9.65483,-10.53,-2.48,-10.187160593884292
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(OC(C)C)cc2C)[C@@H]1c1ccc(OCC(C)C)c(OC)c1,C40084652_decoy,CP3A4,Decoy,0,-10.706,-9.88,-4.5,-10.129949477812154
CCOc1ccc(C(=O)C2=C([O-])C(=O)N(CCO)[C@@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C,C40085803_decoy,CP3A4,Decoy,0,-10.0872,-8.57,-4.15,-9.757618022519049
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C([O-])C(=O)N2CCCC)cc1OCC,C40093645_decoy,CP3A4,Decoy,0,-10.8905,-9.29,-3.09,-9.41154873024321
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OCCC)c(OCC)c1,C40094238_decoy,CP3A4,Decoy,0,-11.2079,-9.14,-3.22,-9.850318437260078
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2CCCC)cc1OCC,C40096076_decoy,CP3A4,Decoy,0,-11.0211,-9.93,-4.58,-10.857627623770474
CC(C)(C)c1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCOCCO)cc(C(C)(C)C)c1O,C40097134_decoy,CP3A4,Decoy,0,-10.9284,-9.67,-2.8,-9.71626475280945
CCCCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OCC(C)C)c(OC)c1,C40098488_decoy,CP3A4,Decoy,0,-9.11405,-9.35,-2.76,-9.443966850337809
COc1ccc(Cc2cnc(/N=C([O-])/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3ccccc3)s2)cc1,C40147270_decoy,CP3A4,Decoy,0,-11.7243,19.59,-3.93,3.0552262281249223
Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccc3c(c2)OCO3)[N-]CCc2c[nH]c3ccc(Cl)cc23)n1,C18222788_decoy,CP3A4,Decoy,0,-11.3872,-10.74,-3.14,-11.716828524834389
CCCC[C@H]1CN(c2c(C(C)C)cccc2C(C)C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1,C52541640_decoy,CP3A4,Decoy,0,-10.8661,-10.14,-3.66,-9.859455868256456
CCCC[C@H]1CN(c2c(CC)cccc2CC)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1,C52541652_decoy,CP3A4,Decoy,0,-10.0948,-10.28,-3.17,-9.231986300957848
COc1ccc(C(=O)Oc2ccc(/C=C(C#N)/C([O-])=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)cc2)cc1,C13388132_decoy,CP3A4,Decoy,0,-4.07243,-9.49,-3.44,-6.079080804295096
CC[C@H](C)c1ccc(OCCn2cccc2/C=C2\C(=O)N=C([O-])N(c3ccc(C)c(Cl)c3)C2=O)cc1,C17196493_decoy,CP3A4,Decoy,0,-10.0101,-10.52,-4.56,-8.773205299534043
CCC1=C(C)c2cc3[nH]c(cc4nc(cc5c(CC)c(C)c(cc1n2)n5C)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C,C04208858_decoy,CP3A4,Decoy,0,-10.535,-9.84,-2.38,-10.57826353156859
Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=C[C@H](c2ccccc2F)N(C(=O)CCC(=O)[O-])N1,C01791306_decoy,CP3A4,Decoy,0,-8.69893,-10.19,-2.61,-8.260489159691057
CC(C)(C)c1cc(C(=O)[O-])c(Sc2c(C(=O)[O-])cc(C(C)(C)C)cc2C(C)(C)O)c(C(C)(C)O)c1,C01872034_decoy,CP3A4,Decoy,0,-8.99247,-9.03,-5.06,-9.687823550733045
COc1ccc([C@@H]2C[C@@H](c3ccc(C(C)C)cc3)Nc3c(C(=O)[O-])cc(Br)cc32)cc1OC,C12401731_decoy,CP3A4,Decoy,0,-10.1259,-8.92,-4.21,-8.560106616795338
O=C(COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-])NCCC(c1ccccc1)c1ccccc1,C13014842_decoy,CP3A4,Decoy,0,-9.31542,-9.42,-3.84,-8.781593727126209
Cc1cc(C)c(C(=O)[O-])c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1,C13021663_decoy,CP3A4,Decoy,0,-10.219,-11.64,-3.74,-10.27480093263077
COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@@H]3c2ccc(OC)cc2)cc1,C13145789_decoy,CP3A4,Decoy,0,-8.71316,2.1,-1.8,-2.863110025092819
CCc1ccc(CC)c(-c2csc(NS(=O)(=O)c3ccc(Br)c(C(=O)[O-])c3)n2)c1,C13195529_decoy,CP3A4,Decoy,0,-10.3492,-9.32,-3.61,-9.077226013227769
O=C([O-])CC/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1nc2ccccc2s1,C14359111_decoy,CP3A4,Decoy,0,-9.75398,-8.65,-2.28,-7.968968252388154
CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccc(C(=O)[O-])cc4)n(-c4ccccc4)c(=O)c23)C1,C16322824_decoy,CP3A4,Decoy,0,-11.6634,-10.06,-6.78,-10.652705749558184
CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1,C08771456_decoy,CP3A4,Decoy,0,-9.5064,15.12,-1.87,2.2599891583674725
COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C,C13571177_decoy,CP3A4,Decoy,0,-11.147,0.56,-3.94,-3.7455823304935167
COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@@H]3c2ccc(OC)cc2)cc1,C27834986_decoy,CP3A4,Decoy,0,-7.99199,-10.29,-4.07,-8.509156794683813
CCOC(=O)COc1ccc(/C=C2/SC([N-]c3cccc(Cl)c3Cl)=NC2=O)cc1OCC,C15227101_decoy,CP3A4,Decoy,0,-10.423,-7.6,-2.87,-9.007061404345903
COc1ccc(C2=C([O-])c3ccccc3C2=Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc1OC,C02543588_decoy,CP3A4,Decoy,0,-7.34322,-10.59,-3.09,-7.760412421284213
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N[C@@H]3CCCc4ccccc43)N2[C@H]1c1ccccc1C,C34922683_decoy,CP3A4,Decoy,0,-11.3586,-9.45,-0.93,-12.221343236563772
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1OC,C34931360_decoy,CP3A4,Decoy,0,-11.5838,-10.81,-2.45,-11.319497006629115
CCOc1cc(Br)c(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC,C35657114_decoy,CP3A4,Decoy,0,-10.2796,-8.72,-3.35,-8.53324112547016
CCN(C)/C([O-])=C/C1=CSC2=NC(C(F)(F)F)=C(C(=O)OC(C)C)[C@@H](c3ccccc3OC)N12,C35705401_decoy,CP3A4,Decoy,0,-8.83209,-8.31,-4.29,-9.466393888036317
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N3CCc4ccccc4C3)N2[C@H]1c1ccccc1F,C35970572_decoy,CP3A4,Decoy,0,-10.8207,12.86,-2.74,0.8630934480800685
C[C@@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c([O-])n1)c1cccc2ccccc12,C12976499_decoy,CP3A4,Decoy,0,-11.9896,-8.64,-3.86,-9.502487771107733
[O-]C1=NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1,C13514376_decoy,CP3A4,Decoy,0,-11.1744,-10.22,-3.2,-9.185327779975678
CC[C@@H](C)c1ccc(N2C(=O)/C(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)C(=O)N=C2[O-])cc1,C36559466_decoy,CP3A4,Decoy,0,-10.3695,-10.79,-2.01,-8.673595621310527
CCN(CC)C(=O)CSc1nc([O-])c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1,C13957211_decoy,CP3A4,Decoy,0,-10.1948,-8.02,-2.94,-9.550244048822018
O=C1N=C(/C(=C/c2ccc(C(=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)N=C2SCC(c3ccccc3)=C12,C39724218_decoy,CP3A4,Decoy,0,-9.33724,-9.19,-3.09,-7.594875895020896
Cc1ccc(CSc2nnc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccs3)s2)cc1,C39835205_decoy,CP3A4,Decoy,0,-11.1547,8.27,-1.76,-1.0719242147662509
O=C([O-])c1ccc(/N=C2\S[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N2CCc2ccccc2)cc1,C39850791_decoy,CP3A4,Decoy,0,-10.3731,-10.46,-3.5,-10.027051829384389
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC([N-]c3cc(C(=O)[O-])ccc3C)=NC2=O)cc1,C39870061_decoy,CP3A4,Decoy,0,-10.2171,-10.37,-3.77,-8.731584464722426
CCCOc1ccc(/C=C(C#N)/C([O-])=N/c2nnc(SCc3ccc(C)cc3)s2)cc1OCC,C39997596_decoy,CP3A4,Decoy,0,-10.8938,-8.44,-2.2,-7.666592445093222
N#CC(=C\c1ccc(-c2ccc(Cl)cc2)o1)/C([O-])=N/c1nnc(SCc2ccc(Cl)cc2)s1,C39998208_decoy,CP3A4,Decoy,0,-9.24937,-10.87,-2.28,-8.217704295629447
CCN1CCCc2cc(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)ccc21,C40113412_decoy,CP3A4,Decoy,0,-10.2345,-7.47,-2.52,-9.418333540303234
CC[C@@H](C)c1ccc(N2C(=O)N=C([O-])/C(=C\c3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1,C08739492_decoy,CP3A4,Decoy,0,-10.6974,-9.83,-4.45,-9.465554887825382
CCOc1cc(/C=C(C#N)/C([O-])=N/c2nc3ccccc3s2)ccc1OCCOc1ccccc1C,C41108896_decoy,CP3A4,Decoy,0,-10.166,-9.39,-3.76,-8.154312163830015
Cc1ccc2nc(C)c(C3=NN(C(=O)CCC(=O)[O-])[C@H](c4ccccc4C)C3)c(-c3ccccc3)c2c1,C46085316_decoy,CP3A4,Decoy,0,-8.68821,-10.46,-2.24,-10.01058900234901
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C(C)(C)C)cc4)c4sc([O-])nc4S[C@@H]3C2=O)cc1,C47145802_decoy,CP3A4,Decoy,0,-12.0296,1.38,-3.92,-4.35112635344606
COc1cc(/C=C2\SC([N-]c3cc(C(=O)[O-])ccc3C)=NC2=O)ccc1OCc1ccccc1Cl,C54164291_decoy,CP3A4,Decoy,0,-11.7008,-9.63,-2.24,-8.785923647342432
CCOC(=O)C1=C([O-])/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N\c1ccc(C)cc1,C59105509_decoy,CP3A4,Decoy,0,-10.882,-9.91,-2.27,-9.552614783194777
CCO/C([O-])=C1\C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S\C1=N/c1ccc(C)cc1,C59247698_decoy,CP3A4,Decoy,0,-10.974,-10.17,-4.1,-8.682278407645217
Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4cccc(C(=O)[O-])c4C)c3C)sc3c2CCCC3)cc1,C59250022_decoy,CP3A4,Decoy,0,-10.9862,-11.71,-2.29,-9.767429113543988
CCO/C([O-])=C1\C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)S\C1=N/c1ccc(C)cc1,C59364736_decoy,CP3A4,Decoy,0,-10.9916,-9.99,-2.66,-8.971378676608998
CCO/C([O-])=C1\C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S\C1=N/c1ccc(Cl)cc1,C59364888_decoy,CP3A4,Decoy,0,-11.2948,35.19,-5.59,9.768076289617731
CCO/C([O-])=C1\C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S\C1=N/c1ccc(Cl)cc1,C59366079_decoy,CP3A4,Decoy,0,-11.2024,-8.67,-3.32,-9.382088779706685
CCCCCCc1ccc(C(=O)[C@@H](C)Sc2nc([O-])c3cnn(-c4nc(C)cc(C)n4)c3n2)cc1,C13028000_decoy,CP3A4,Decoy,0,-9.913,-9.06,-2.85,-9.267990928993854
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,C61389322_decoy,CP3A4,Decoy,0,-11.6165,16.72,-2.84,2.1755064414928023
CCSC1=NC(=O)[C@@H]2C(=N1)N=C1CC(C)(C)CC([O-])=C1[C@@H]2c1ccc(OCc2ccccc2)cc1,C39730006_decoy,CP3A4,Decoy,0,-9.93613,10.59,-2.65,0.284374387669863
CCOc1ccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCc4ccccc4)=NC(=O)[C@H]32)cc1,C39730211_decoy,CP3A4,Decoy,0,-10.1508,20.18,-3.83,4.298025469820285
CCN(CC)c1ccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCc4ccccc4F)=NC(=O)[C@@H]32)cc1,C39730407_decoy,CP3A4,Decoy,0,-11.511,-8.2,-3.78,-9.142039606432787
CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OC)cc3)C3=C([O-])CC(C)(C)CC3=N2)cc1,C13161184_decoy,CP3A4,Decoy,0,-10.5554,-11.4,-1.75,-9.317790141633226
C=CCSC1=NC(=O)[C@H]2C(=N1)N=C1CC(C)(C)CC([O-])=C1[C@H]2c1cccc(OCc2ccccc2)c1,C63786243_decoy,CP3A4,Decoy,0,-10.361,-5.93,-3.18,-7.731949069125994
COc1ccc([C@@H]2CC3=NC(C)=C(C(=O)OC(C)C)[C@@H](c4ccccc4OC)C3=C([O-])C2)cc1OC,C00647998_decoy,CP3A4,Decoy,0,-9.58774,-9.7,-1.76,-10.713946502645538
CC(=O)OCCCCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@@H]4CC[C@@]32C)O1,C12660561_decoy,CP3A4,Decoy,0,-11.7286,-9.91,-2.17,-9.922567932477916
CCCCn1c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2cc(C(=O)[O-])ccc2c1=O,C13044246_decoy,CP3A4,Decoy,0,-8.12578,-10.97,-1.99,-8.497364295769806
CCOc1cc(CNc2ccc(C(=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F,C20880766_decoy,CP3A4,Decoy,0,-9.0008,-9.13,-3.59,-8.173140509579913
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])Nc3ccc(C(C)C)cc3)N2[C@H]1c1ccccc1OC,C34923730_decoy,CP3A4,Decoy,0,-10.9751,-9.42,-4.43,-9.783451467863612
CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1,C35297400_decoy,CP3A4,Decoy,0,-9.72656,-11.3,-3.27,-9.964459861845684
C=CCOc1c(Br)cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC,C35657246_decoy,CP3A4,Decoy,0,-10.4221,-8.67,-1.37,-8.166523761465461
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N[C@H](C)c3ccccc3)N2[C@@H]1c1ccc(C(C)C)cc1,C35700869_decoy,CP3A4,Decoy,0,-11.0058,-11.13,-2.94,-12.236869384128552
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N[C@H](C)c3ccccc3)N2[C@H]1c1ccc(C(C)C)cc1,C35700872_decoy,CP3A4,Decoy,0,-10.7801,-9.76,-1.08,-9.391796367426627
CCC1=C(C(=O)OC)[C@@H](c2ccccc2OC)N2C(/C=C(\[O-])N[C@H](C)c3ccccc3)=CSC2=N1,C35704522_decoy,CP3A4,Decoy,0,-9.52514,-8.82,-2.95,-8.627280614981304
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])N[C@H](C)CC)N2[C@H]1c1ccc(C(C)C)cc1,C35705072_decoy,CP3A4,Decoy,0,-11.1896,-9.52,-4.39,-10.347286563014432
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NCC3CC3)N2[C@@H]1c1ccc(C)cc1C,C35705134_decoy,CP3A4,Decoy,0,-10.842,-8.44,-3.74,-8.91224226137842
CCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(/C=C(\[O-])NCc3ccco3)N2[C@H]1c1cc(C)ccc1C,C35705155_decoy,CP3A4,Decoy,0,-9.95935,-9.44,-2.29,-9.347719152256332
CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(/C=C(\[O-])Nc3ccc(OC)cc3)=CSC2=N1,C35969763_decoy,CP3A4,Decoy,0,-10.4811,-9.09,-2.95,-8.851044703113025
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc(F)cc3)N2[C@H]1c1cc(C)ccc1C,C36050335_decoy,CP3A4,Decoy,0,-10.1009,-9.87,-2.82,-9.04805275053686
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc(F)cc3)N2[C@@H]1c1ccc(C(C)C)cc1,C36053242_decoy,CP3A4,Decoy,0,-11.1134,-9.15,-3.03,-9.249256879842184
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])N[C@H](C)CC)N2[C@@H]1c1ccc(C)cc1,C36063059_decoy,CP3A4,Decoy,0,-9.76607,-8.55,-2.94,-10.408544123849762
CCC1=C(C(=O)OC)[C@H](c2ccc(C(C)C)cc2)N2C(/C=C(\[O-])NCCc3ccccn3)=CSC2=N1,C36063270_decoy,CP3A4,Decoy,0,-11.023,-9.33,-2.01,-9.257183812390144
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])N[C@@H](C)CC)N2[C@H]1c1ccccc1OC,C36064331_decoy,CP3A4,Decoy,0,-10.4696,-9.37,-2.09,-9.36968194855956
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC[C@H]3CCCO3)N2[C@@H]1c1ccc(C)cc1C,C36064400_decoy,CP3A4,Decoy,0,-11.2272,-9.21,-3.72,-10.577483665215842
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)N2C(/C=C(\[O-])NCC(C)C)=CSC2=N1,C36064814_decoy,CP3A4,Decoy,0,-10.5893,-9.92,-4.12,-10.023805847691232
COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C(F)(F)F)N=C2SC=C(/C=C(\[O-])NCC(C)C)N21,C36065049_decoy,CP3A4,Decoy,0,-9.82577,-8.2,-2.99,-7.893961149776571
CCN(CC)C(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCC(C)C)N2[C@@H]1c1cccc(Oc2ccccc2)c1,C36071658_decoy,CP3A4,Decoy,0,-10.7325,-9.92,-3.43,-9.759938482408712
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(C)C)cc2)N2C(/C=C(\[O-])N[C@H](C)c3ccccc3)=CSC2=N1,C36071762_decoy,CP3A4,Decoy,0,-11.3375,-9.93,-3.23,-9.929467384780596
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)N2C(/C=C(\[O-])NC[C@@H]3CCCO3)=CSC2=N1,C36071778_decoy,CP3A4,Decoy,0,-10.2762,-9.51,-1.58,-9.087744667594745
CC1=C(C(=O)OC(C)C)[C@H](c2cc(C)ccc2C)N2C(/C=C(\[O-])NCc3ccc(F)cc3)=CSC2=N1,C36071818_decoy,CP3A4,Decoy,0,-11.2746,-10.17,-2.03,-10.210789928569088
CCN(C)/C([O-])=C/C1=CSC2=NC(C)=C(C(=O)Nc3ccc(OC)cc3)[C@@H](c3ccc(C(C)C)cc3)N12,C36072094_decoy,CP3A4,Decoy,0,-10.4491,-10.36,-2.5,-9.878431364047522
CCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C3CCCC3)c2[O-])cc1Cl,C38617918_decoy,CP3A4,Decoy,0,-10.1535,-8.9,-3.94,-8.195291681960244
CCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n([C@@H](C)c3ccccc3)c2[O-])cc1Cl,C38623454_decoy,CP3A4,Decoy,0,-9.55553,-9.54,-3.86,-9.186478684513771
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C([O-])[C@]1(C(=O)C(C)C)C2=O,C03872863_decoy,CP3A4,Decoy,0,-11.4079,-11.46,-3.23,-13.71343889863246
O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl,C38755726_decoy,CP3A4,Decoy,0,-10.5197,-10.12,-3.22,-8.989695319377102
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)CC[C@H](OCc4ccccc4)CC3=O)CC[C@@]21C,C37631552_decoy,CP3A4,Decoy,0,-11.0218,-8.96,-2.76,-8.205704467013815
C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,C40026402_decoy,CP3A4,Decoy,0,-9.79727,-8.72,-5.13,-9.347193847674818
C=CCN1C(=O)C([O-])=C(C(=O)c2ccc(OCCC)c(C)c2)[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,C40027368_decoy,CP3A4,Decoy,0,-10.3441,-9.18,-4.4,-9.786183956371907
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1,C40094161_decoy,CP3A4,Decoy,0,-11.1119,-10.43,-4.43,-10.33552210014766
CCCCCCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2CCCC)cc1OC,C39898513_decoy,CP3A4,Decoy,0,-10.6935,-9.02,-3.36,-9.772466911126664
CCCCCOc1cccc([C@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2CCCOC(C)C)c1,C39899332_decoy,CP3A4,Decoy,0,-10.6039,-8.63,-3.36,-9.976096506117484
CCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)CCC3)cc1,C40823315_decoy,CP3A4,Decoy,0,-9.00291,-9.9,-2.56,-8.638554349382579
CCCCCCOc1ccc(/C=C(C#N)/C([O-])=N/c2nc(-c3ccccc3OC)cs2)cc1OC,C41013051_decoy,CP3A4,Decoy,0,-10.6421,-8.88,-3.86,-8.060524868681531
Cc1ccc(OCCCn2cc(/C=C(C#N)/C([O-])=N/c3nc4ccccc4s3)c3ccccc32)cc1,C41120724_decoy,CP3A4,Decoy,0,-10.4717,-10.3,-1.02,-8.816154087435006
C=C(C)[C@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12,C01873233_decoy,CP3A4,Decoy,0,-12.1892,-3.82,-1.72,-5.383391795010965
C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(CC)cc3)C(C(=O)OCC)=C2[O-])cc1Cl,C59105425_decoy,CP3A4,Decoy,0,-10.9523,-8.13,-1.83,-10.95618441199388
C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(CC)cc3)C(C(=O)OCC)=C2[O-])cc1OCC,C59105450_decoy,CP3A4,Decoy,0,-11.0215,-8.13,-1.33,-10.810365825023302
CCOC(=O)C1=C([O-])/C(=C/c2cc(OCC)c(OCC)cc2Cl)S/C1=N\c1ccc(OCC)cc1,C59247260_decoy,CP3A4,Decoy,0,-8.70087,-8.65,-3.38,-7.65476764419002
C/C(=C\N=C1\N=C([N-]c2ccc(F)c(Cl)c2)S1)N(Cc1ccc(N(C)C)cc1)Cc1cccnc1,C33438022_decoy,CP3A4,Decoy,0,-11.1008,-10.64,-4.74,-9.580340112709491
CCOC(=O)C1=C([O-])/C(=C/c2cc(Cl)c(OC)c(OCC)c2)S/C1=N\c1ccc(CC)cc1,C59364690_decoy,CP3A4,Decoy,0,-10.5635,-8.74,-4.13,-8.649171026370535
CCOC(=O)C1=C([O-])/C(=C/c2c(OC)ccc3ccc(OC)cc23)S/C1=N\c1ccc(CC)cc1,C59364822_decoy,CP3A4,Decoy,0,-10.5294,-10.03,-3.61,-9.16765405592328
CCOC(=O)C1=C([O-])/C(=C/c2ccccc2OCc2cccc(C)c2)S/C1=N\c1ccc(OCC)cc1,C59364875_decoy,CP3A4,Decoy,0,-9.58623,-10.22,-4.06,-9.029208982501348
CCOC(=O)C1=C([O-])/C(=C/c2cc(Cl)c(OCC)c(OC)c2)S/C1=N\c1ccc(CC)cc1,C59366153_decoy,CP3A4,Decoy,0,-9.00735,-8.84,-3.33,-8.06581978103599
C=CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2[O-])cc1Cl,C59437144_decoy,CP3A4,Decoy,0,-10.9954,-8.69,-3.45,-9.798139703481985
CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccccc1Cl,C35656563_decoy,CP3A4,Decoy,0,-10.8171,-9.53,-2.88,-9.142119079507768
CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1,C04148574_decoy,CP3A4,Decoy,0,-8.82987,-9.32,-2.5,-7.552389556621651
Cc1cccc(C)c1OC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3,C00869099_decoy,CP3A4,Decoy,0,-9.58461,-9.48,-2.15,-7.886730289695905
CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1,C04463511_decoy,CP3A4,Decoy,0,-7.31422,-9.65,-2.49,-7.465572944222932
C=CCn1c(S[C@H](C)C(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3,C04469988_decoy,CP3A4,Decoy,0,-10.0164,-8.93,-4.81,-7.994086728766594
COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12,C04731400_decoy,CP3A4,Decoy,0,-7.94644,-9.57,-1.9,-7.649572227046921
CCOC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccccc3)c2c1-c1ccccc1,C02281104_decoy,CP3A4,Decoy,0,-7.50348,-6.02,-3.96,-4.363012092324767
CCCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2sc3c(c2c1=O)CCC3,C05212582_decoy,CP3A4,Decoy,0,-8.94777,-9.52,-4.14,-7.414862763619226
CC(=O)O[C@@H]1CC2=CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)[C@H](OC(C)=O)C1,C05228758_decoy,CP3A4,Decoy,0,-9.02327,-9.92,-3.4,-9.672432580818668
O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)C(Cl)(Cl)Cl,C01388014_decoy,CP3A4,Decoy,0,-9.08493,-7.51,-1.27,-6.122271819522944
CCCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CCCC3,C03364053_decoy,CP3A4,Decoy,0,-9.53198,-8.56,-3.72,-8.028621527495888
Fc1ccc(CSCc2nnc(S)n2-c2ccc3c(c2)OCO3)c(Cl)c1,C06402656_decoy,CP3A4,Decoy,0,-10.4521,-9.6,-4.03,-9.497431711376484
CCc1oc2ccccc2c1/C=c1\s/c(=C(/C#N)C(=O)C(C)(C)C)n(CC)c1=O,C07748467_decoy,CP3A4,Decoy,0,-8.75458,-9.04,-2.73,-8.784185922871485
N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc2ccccc2n1,C09090635_decoy,CP3A4,Decoy,0,-9.05238,-9.82,-3.48,-7.670548688123466
C=CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(F)ccc21,C09565889_decoy,CP3A4,Decoy,0,-9.09609,-8.41,-4.57,-8.77315791237962
C=CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2c(s1)CCCC2,C10446812_decoy,CP3A4,Decoy,0,-10.1169,-9.03,-3.02,-8.12204673982687
COc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(F)cc(F)cc3s2)cc1,C11139455_decoy,CP3A4,Decoy,0,-8.25197,-7.73,-1.74,-7.317331911978936
CCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21,C12070340_decoy,CP3A4,Decoy,0,-9.60591,-8.53,-4.36,-7.870479662730934
C=CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21,C09325769_decoy,CP3A4,Decoy,0,-8.90872,-9.53,-3.22,-8.566046929407443
Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccccc1,C00628526_decoy,CP3A4,Decoy,0,-8.89155,-8.66,-3.43,-8.844178841144124
CC(=O)N(c1ccccc1)c1nc(CSc2nc(C)cc(C)c2C#N)cs1,C05641376_decoy,CP3A4,Decoy,0,-8.91225,-9.59,-2.52,-6.729633477019706
Clc1cc2c(c(CSc3nnc(C4CC4)n3-c3ccccc3)c1)OCOC2,C06128677_decoy,CP3A4,Decoy,0,-8.49948,-9.11,-2.18,-7.451748718718741
C=CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(C)c(C)cc21,C07571453_decoy,CP3A4,Decoy,0,-9.22497,-9.24,-3.03,-8.639945769398201
CCN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)c1nc2ccccc2s1,C17144315_decoy,CP3A4,Decoy,0,-8.16244,-9.25,-3.84,-7.659778558367607
CCn1c(S)nc2cc(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)ccc2c1=O,C18080044_decoy,CP3A4,Decoy,0,-9.49012,-9.07,-3.46,-8.005861992862549
Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)cc1,C20121063_decoy,CP3A4,Decoy,0,-8.51631,-11.25,-5.7,-8.774495992770497
CN1/C(=C\C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)C(C)(C)c2ccccc21,C20751829_decoy,CP3A4,Decoy,0,-8.49357,-8.26,-3.48,-6.827893011218047
Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1,C20977864_decoy,CP3A4,Decoy,0,-7.78273,-8.46,-2.99,-7.13960062258677
Clc1ccccc1-c1nc(CSc2nc(C3CC3)nc3ccccc23)no1,C22956465_decoy,CP3A4,Decoy,0,-9.42397,-8.62,-2.39,-8.062716197428912
CCN(C(=O)c1cnc(SC)n1-c1ccccc1)c1nc2ccccc2s1,C23042174_decoy,CP3A4,Decoy,0,-7.86254,-7.71,-4.19,-7.339082500171489
CC(C)n1c(SCc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O,C25049664_decoy,CP3A4,Decoy,0,-8.83446,-10.28,-3.89,-7.709817141764639
COc1ccc2ccc(OC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc2c1,C25728036_decoy,CP3A4,Decoy,0,-8.56596,-8.72,-4.16,-6.47519992196509
Cc1ccc(C=C(c2nnc(-c3ccc(C)cc3)o2)S(=O)(=O)c2ccccc2)cc1,C28405456_decoy,CP3A4,Decoy,0,-8.96694,-10.49,-3.71,-8.903847686210542
CCCn1c(=O)c2cc(F)ccc2n2c(SCc3cc(C)ccc3C)nnc12,C33256540_decoy,CP3A4,Decoy,0,-8.84287,-11.12,-2.69,-8.441154133737172
C=CCn1c(SCc2cc(=O)oc3cc(C)ccc23)nc2sccc2c1=O,C36800428_decoy,CP3A4,Decoy,0,-8.60496,-9.09,-4.2,-7.284702395761204
Cc1cc(C)n(CCN(C(=O)C(C)C)c2nc3c(C)cc(Cl)cc3s2)n1,C38902859_decoy,CP3A4,Decoy,0,-8.60118,-8.73,-2.38,-7.963338220410388
COCCn1c(-c2nc(C(=O)N3C[C@H](C)C[C@@H](C)C3)cs2)cc2ccccc21,C38911234_decoy,CP3A4,Decoy,0,-8.75436,-8.11,-3.44,-6.766422793005245
CC(C)(C)c1ccc(-c2noc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)n2)cc1,C38922759_decoy,CP3A4,Decoy,0,-9.10307,-9.53,-1.95,-6.6023438960324645
Cc1ccc(C(=O)OC2=C(c3ccccc3)S(=O)(=O)[C@H](c3ccccc3)C2=O)cc1,C39425166_decoy,CP3A4,Decoy,0,-8.3751,-10.29,-3.51,-7.591926169156738
O=C(OCc1noc(-c2ccsc2)n1)c1cc(Br)ccc1Cl,C39554232_decoy,CP3A4,Decoy,0,-9.03228,-8.09,-1.77,-5.957238038400217
C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(OCC)c1,C40031480_decoy,CP3A4,Decoy,0,-8.5825,-8.28,-2.84,-7.044763139495027
Cc1ccc(-n2cc(C(=O)OCc3ccc(Br)cc3F)nn2)cc1,C40871805_decoy,CP3A4,Decoy,0,-8.83145,-7.69,-1.63,-6.541081963700466
O=C(OCc1ccc(Br)cc1)c1cn(-c2ccc(Cl)cc2)nn1,C40871943_decoy,CP3A4,Decoy,0,-8.00714,-7.77,-3.84,-5.864565547709158
CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)OCC2(C)C)cc1,C41174838_decoy,CP3A4,Decoy,0,-8.01336,-8.63,-2.8,-7.556359751083516
Cc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCCc4ccccc43)o2)cc1,C32563002_decoy,CP3A4,Decoy,0,-8.63453,-10.15,-3.1,-6.92261364635178
CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CC=C(c2ccc(F)cc2)CC1,C57613835_decoy,CP3A4,Decoy,0,-8.90532,-10.32,-3.86,-8.638029353314653
S=[P@@]1(OC[C@@H]2CCCO2)C2=C(N3CCCC3)CCCC2=NN1c1ccccc1,C57638361_decoy,CP3A4,Decoy,0,-7.8731,-10.96,-2.77,-8.302933872863933
CCc1ccccc1-n1cnnc1SCC(=O)N1CC[C@H](C)[C@H]2CCCC[C@@H]21,C58917376_decoy,CP3A4,Decoy,0,-8.2079,-10.01,-2.67,-7.579126984674276
CCOc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC,C13929575_decoy,CP3A4,Decoy,0,-9.68282,-8.38,-3.97,-8.02203492293614
CC(C)c1ccc(C(=O)CN2C(=O)c3ccccc3CS2(=O)=O)c(C(C)C)c1,C60278430_decoy,CP3A4,Decoy,0,-8.46904,-10.33,-4.09,-8.027306897105563
CCOC(=O)[C@@H]1CCCCN1C(=O)c1sc(-c2ccc(Cl)s2)nc1C,C60354337_decoy,CP3A4,Decoy,0,-8.9838,-6.81,-3.23,-6.8159322416966575
C[NH+](CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O,C05662834_decoy,CP3A4,Decoy,0,-9.75618,-9.52,-2.19,-10.128676901335147
CCOc1cc([C@@H]2N(S(=O)(=O)c3ccccc3)C[C@H]3c4ccccc4CC[NH+]23)ccc1OC,C06164922_decoy,CP3A4,Decoy,0,-9.47834,-8.87,-1.23,-7.630887715217324
C[C@H](c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1-c1ccc(Cl)cc1)[NH+](C)C,C09101570_decoy,CP3A4,Decoy,0,-10.4182,-9.01,-4.23,-8.148740116197693
Cc1ccc(S(=O)(=O)CC(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1,C09385349_decoy,CP3A4,Decoy,0,-9.19626,-8.06,-4.83,-8.310182404467014
CCS(=O)(=O)c1cccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)c1,C09385370_decoy,CP3A4,Decoy,0,-9.44986,-8.21,-3.06,-7.992056903918581
C[NH+](C)CCCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)cc2s1,C09385472_decoy,CP3A4,Decoy,0,-9.25281,-9.06,-4.24,-7.924385931905829
Cc1c(Cl)ccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12,C09387670_decoy,CP3A4,Decoy,0,-9.9842,-8.85,-3.82,-8.11993920236996
COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2[C@H](C)[NH+]2CCCCC2)cc1,C09547335_decoy,CP3A4,Decoy,0,-9.87881,-8.75,-2.43,-8.584202572665664
CC[NH+](CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2cc(C)c(C)cc2s1,C09708062_decoy,CP3A4,Decoy,0,-9.78539,-8.4,-4.96,-9.660286706402996
O=C(C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N(Cc1ccco1)C1=CCCCC1,C09835643_decoy,CP3A4,Decoy,0,-9.00618,-8.62,-3.29,-7.991897033379743
C[C@@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1,C09952434_decoy,CP3A4,Decoy,0,-10.2,-5.72,-2.71,-5.423532737620928
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCC[NH+](Cc2cc3c(cc2Cl)OCO3)C1,C11789195_decoy,CP3A4,Decoy,0,-9.95414,-10.52,-1.39,-9.369151598446944
C=CCn1c(C[NH+](C)Cc2cc3c(cc2Cl)OCO3)nnc1SCc1cccc(F)c1,C12167572_decoy,CP3A4,Decoy,0,-9.50607,-9.48,-1.92,-7.981117583727546
COc1ccc(C[NH+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1,C12864042_decoy,CP3A4,Decoy,0,-10.3,-9.53,-4.86,-9.369518189058006
CC[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1Cc1ccccc1)[NH+](C)C,C13127902_decoy,CP3A4,Decoy,0,-9.62005,-9.7,-2.4,-8.774151995999041
CC1(C)O[C@H]2O[C@@H]3[C@H](O[C@@H](c4ccccc4)O[C@H]3C[NH+](CCCl)Cc3ccccc3)[C@H]2O1,C16990802_decoy,CP3A4,Decoy,0,-8.64615,-10.71,-1.42,-8.615503147577588
O=c1cc(CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)c2c(ccc3ccccc32)o1,C22819580_decoy,CP3A4,Decoy,0,-9.11212,-10.1,-4.35,-8.37555943227965
Cc1cc(C)c(S(=O)(=O)N2CC[NH+](CCn3nc(-c4ccccc4)ccc3=O)CC2)c(C)c1,C23244146_decoy,CP3A4,Decoy,0,-8.92167,-10.13,-2.82,-8.061578250059783
CCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1,C33173635_decoy,CP3A4,Decoy,0,-8.18658,-10.24,-2.53,-7.0612546977562936
O=C(c1ccccc1Sc1nccnc1Oc1ccccc1)N1CCN(c2cccc[nH+]2)CC1,C33289241_decoy,CP3A4,Decoy,0,-8.29006,-10.43,-3.39,-9.374030295058343
CCN(CC)C(=O)C[NH+]1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,C34749906_decoy,CP3A4,Decoy,0,-10.8822,-8.4,-1.18,-7.875007868008066
COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1CN(Cc1sccc1C)CC2,C34755627_decoy,CP3A4,Decoy,0,-9.68163,-8.49,-3.41,-7.391207734461982
CCN(CC)C(=O)C[NH+]1CCN(c2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)CC1,C34755772_decoy,CP3A4,Decoy,0,-10.152,-1.28,-2.78,-4.630705029765946
Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)C1CCCCC1,C34834627_decoy,CP3A4,Decoy,0,-9.89672,-9.27,-4.54,-9.21117403644755
O=[N+]([O-])c1ccc(Oc2sc(Nc3ccccc3)[n+](-c3ccccc3)c2-c2ccccc2)cc1,C35395689_decoy,CP3A4,Decoy,0,-8.26177,-10.42,-2.83,-8.191218346718538
CCC(C)(C)C1CCC(=N[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc2NC2CCCCC2)CC1,C35535491_decoy,CP3A4,Decoy,0,-10.2083,-10.34,-4.0,-9.23871672659342
CCC[NH+]1CCc2c(c(CN(CC(C)C)C(=O)c3cccs3)nn2-c2ccccc2OC)C1,C35921500_decoy,CP3A4,Decoy,0,-9.72381,-9.14,-4.01,-8.835912637399577
CC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccccc1,C36312298_decoy,CP3A4,Decoy,0,-7.89445,-9.33,-3.24,-8.330953369948482
COc1cccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CC[NH+](C)C)c1OC,C38712841_decoy,CP3A4,Decoy,0,-8.64829,-9.16,-2.32,-8.830898392764071
COc1ccc(OC)c([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CC[NH+](C)C)c1,C38712845_decoy,CP3A4,Decoy,0,-8.71562,-9.07,-3.59,-8.45795205431399
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CC[NH+](C)C)[C@@H]3c1ccc(Cl)c(Cl)c1,C38726244_decoy,CP3A4,Decoy,0,-8.86396,-9.17,-3.38,-8.016871966394673
C[C@@H]1N=C(COc2ccccc2/C=C/C(=O)N2CC=C(C3=c4cccnc4=[NH+]C3)CC2)CS1,C38793157_decoy,CP3A4,Decoy,0,-9.83316,48.16,-2.54,14.451401599955458
Cc1ccc2sc(N(CCCn3cc[nH+]c3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc2c1C,C38848082_decoy,CP3A4,Decoy,0,-9.23367,-9.34,-2.18,-8.221755156887996
COc1ccc(C(=O)N(C[C@@H]2C=c3ccc(C)cc3=[NH+]C2=O)c2ccccc2OC)cc1OC,C38906138_decoy,CP3A4,Decoy,0,-8.97157,-8.89,-1.76,-8.076981920243218
COc1cc(C(=O)N(C[C@H]2C=c3ccccc3=[NH+]C2=O)c2ccccc2C)cc(OC)c1OC,C38917868_decoy,CP3A4,Decoy,0,-8.69884,-9.31,-5.29,-8.112040738447897
COc1ccc2c(c1)=C[C@H](CN(Cc1cccs1)S(=O)(=O)c1ccccc1F)C(=O)[NH+]=2,C39324950_decoy,CP3A4,Decoy,0,-10.1749,-10.54,-4.03,-9.138473929396602
CCCCC[n+]1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)csc1Nc1ccc(OC)cc1,C39834651_decoy,CP3A4,Decoy,0,-12.0933,-8.85,-2.76,-9.491796074910027
CCOc1ccc2c(c1)=C[C@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)C(C)(C)C)C(=O)[NH+]=2,C40010563_decoy,CP3A4,Decoy,0,-8.77801,-9.59,-2.59,-10.07246276319251
C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1,C40014403_decoy,CP3A4,Decoy,0,-8.44879,-8.86,-4.62,-7.998574489395206
COc1ccc(C[NH+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)cc1,C43742691_decoy,CP3A4,Decoy,0,-10.0972,-10.7,-1.94,-9.491937315579491
Cc1ccc(-c2noc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)n2)cc1F,C45810060_decoy,CP3A4,Decoy,0,-10.4577,-10.38,-2.7,-9.4188654216508
Cc1ccccc1C[NH+]1CCCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)CC1,C46721706_decoy,CP3A4,Decoy,0,-9.45123,23.08,-1.72,5.602938250762449
C[NH+](C)CCN(C(=O)c1ccc2ncsc2c1)c1nc2ccc(OC(F)(F)F)cc2s1,C56902087_decoy,CP3A4,Decoy,0,-9.54657,-8.68,-4.29,-8.537918531609584
CCS(=O)(=O)N1CCc2cc(C(=O)CSc3[nH+]c(C)c(C)n3C3CCCCC3)ccc21,C24932963_decoy,CP3A4,Decoy,0,-11.0032,-9.2,-3.63,-8.677000258127098
C[C@@H](c1nn(C[NH+](C)CCOc2ccc(Cl)cc2)c(=S)n1-c1ccc(F)cc1)N(C)C,C58260572_decoy,CP3A4,Decoy,0,-9.40803,-8.93,-4.06,-8.467519805146337
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,C59352641_decoy,CP3A4,Decoy,0,-8.96174,-7.66,-2.55,-10.353364515106922
COC(=O)c1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N32)cc1,C63350717_decoy,CP3A4,Decoy,0,-8.81985,-9.75,-2.94,-8.76143200362375
COC(=O)c1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N32)cc1,C63350718_decoy,CP3A4,Decoy,0,-9.15595,-10.65,-3.28,-8.191278618361437
Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1=c2ccccc2=[NH+]C1,C63886477_decoy,CP3A4,Decoy,0,-9.05463,-11.72,-1.2,-9.129208882647854
CCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2c(-c3ccc(F)cc3)csc2[nH+]1,C33268832_decoy,CP3A4,Decoy,0,-9.67619,-8.03,-4.48,-7.888215620296662
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[NH+]3CCN(c4ccccc4)CC3)cc2c1,C06077763_decoy,CP3A4,Decoy,0,-9.91447,-10.38,-4.69,-9.191198626376174
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccco3)C[C@@H]3CCCO3)cc2c1,C06197898_decoy,CP3A4,Decoy,0,-9.48329,-10.58,-3.92,-9.11462993197802
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccco3)C[C@@H]3CCCO3)cc2c1,C06198143_decoy,CP3A4,Decoy,0,-9.57756,-10.03,-3.19,-10.932239028177763
CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2c1CC[NH+](Cc1ccccc1)C2,C08793075_decoy,CP3A4,Decoy,0,-10.1266,-6.93,-3.24,-5.809804233706934
O=C(C[NH+]1CCN(C(=O)CCc2nc3ccccc3s2)CC1)Nc1ccc(OC(F)(F)F)cc1,C09666108_decoy,CP3A4,Decoy,0,-8.71448,-9.72,-4.17,-8.863036477848407
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1,C10224551_decoy,CP3A4,Decoy,0,-9.37859,-9.58,-2.14,-8.404335114864908
COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC(F)F,C10519679_decoy,CP3A4,Decoy,0,-7.80357,-8.27,-3.89,-7.089104851440558
Cn1c(=O)[nH]c(=O)c2c1nc(C[NH+](Cc1ccccc1)Cc1ccccc1)n2C/C=C/c1ccccc1,C09278356_decoy,CP3A4,Decoy,0,-10.7349,-7.92,-4.1,-8.648482199827226
CC[C@@]1(C2CC[NH+](C/C=C/c3ccc(N(C)C)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O,C11791009_decoy,CP3A4,Decoy,0,-10.5086,-8.86,-2.38,-9.60816036250619
COc1ccc(Cn2nnnc2C[NH+](CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1,C12832852_decoy,CP3A4,Decoy,0,-10.4057,-10.02,-3.28,-9.879082166674936
CC[C@H](c1nnnn1Cc1ccccc1)[NH+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O,C13063875_decoy,CP3A4,Decoy,0,-9.7286,0.09,-4.11,-4.706353006111589
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1OCC,C08901044_decoy,CP3A4,Decoy,0,-10.0562,-8.73,-4.23,-9.40257697267723
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC,C08986199_decoy,CP3A4,Decoy,0,-9.49462,-7.36,-2.84,-10.024894661693647
CC[C@@H](c1nnnn1Cc1ccccc1)[NH+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,C13495825_decoy,CP3A4,Decoy,0,-10.0331,-1.51,-3.97,-4.223085348691067
Cc1cc2cc(C[NH+](C3CCCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C,C13498905_decoy,CP3A4,Decoy,0,-9.8765,-10.01,-3.22,-8.97374086790782
CCOC(=O)CNc1ccc(Cl)cc1[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)OCC,C16682809_decoy,CP3A4,Decoy,0,-9.20018,-7.24,-3.72,-7.909789028846257
CCOC(=O)CNc1ccc(Cl)cc1[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)OCC,C16682810_decoy,CP3A4,Decoy,0,-9.28236,-7.41,-4.13,-8.34230339932203
COc1cc2cc(CN(CCc3cccc(C)c3)/C(S)=N/CCC[NH+](C)C)c(O)nc2cc1OC,C08686722_decoy,CP3A4,Decoy,0,-9.75838,-9.28,-3.06,-8.457052363406977
Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+](Cc3cccnc3)Cc3ccco3)c(O)nc2c1,C08582548_decoy,CP3A4,Decoy,0,-10.3059,-4.47,-4.77,-7.312545806159621
CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CC[NH+](CC)CC3)c(O)ccc2c1=O,C19793185_decoy,CP3A4,Decoy,0,-9.52468,-8.82,-2.93,-8.157919131978423
CC[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)o1,C20530502_decoy,CP3A4,Decoy,0,-9.54437,-9.82,-3.7,-9.19558188489054
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1,C21755422_decoy,CP3A4,Decoy,0,-9.4242,-10.91,-3.58,-8.615319338175528
CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCC[NH+]4CCCC[C@@H]4C)cnc23)cc1OCC,C21913955_decoy,CP3A4,Decoy,0,-10.0552,-8.74,-2.95,-9.038528166080615
C[NH+](C)CCCn1c(SCC(=O)Nc2cccnc2Cl)nc2sc3c(c2c1=O)CCCC3,C21994005_decoy,CP3A4,Decoy,0,-10.8071,-8.84,-2.9,-8.838220947641
COc1ccc(-c2nc(C[NH+]3CCN(Cn4nc(NC(C)(C)C)sc4=S)CC3)cs2)cc1,C22419763_decoy,CP3A4,Decoy,0,-11.1011,-9.09,-2.16,-9.21616570833825
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)c2ccccc2F)cc1,C22431505_decoy,CP3A4,Decoy,0,-10.1741,-9.98,-4.73,-8.982121831795734
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](c3ccccc3)[NH+](CC)CC)nnc12,C22752806_decoy,CP3A4,Decoy,0,-10.4684,-9.67,-3.45,-9.574337222633474
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)nnc12,C25383732_decoy,CP3A4,Decoy,0,-9.99068,-9.06,-4.14,-9.011587625770732
Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1,C30854299_decoy,CP3A4,Decoy,0,-7.05208,-10.19,-3.42,-7.606177889222182
COc1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1S(=O)(=O)N1CCCCCC1,C32761145_decoy,CP3A4,Decoy,0,-10.0091,-9.39,-3.7,-8.280927972988179
CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccccc2C)c(OS(=O)(=O)CC)c1,C34921765_decoy,CP3A4,Decoy,0,-9.08383,-8.06,-4.48,-8.365047135281117
COc1ccc(C[NH+]2CCCN(c3ccc(NC(=O)c4ccc(C)cc4)cn3)CC2)c(OC)c1OC,C35852137_decoy,CP3A4,Decoy,0,-10.1447,2.44,-3.13,-3.5859177242527687
CC(C)OC[C@H](O)C[NH+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1,C36306976_decoy,CP3A4,Decoy,0,-9.53274,-9.37,-4.19,-9.17742788250832
CC(C)OC[C@@H](O)C[NH+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1,C36306979_decoy,CP3A4,Decoy,0,-9.52996,-9.71,-4.63,-9.220680559893992
CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1,C33937275_decoy,CP3A4,Decoy,0,-10.7551,-9.95,-3.01,-9.8053038819138
COc1ccc(-c2noc(C[NH+]3CCC[C@H](C(=O)N[C@@H](c4ccccc4C)C(C)C)C3)n2)cc1OC,C38893722_decoy,CP3A4,Decoy,0,-10.8263,-9.65,-3.97,-9.520048051827224
O=C(NCCCOC1CCCC1)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1,C38904845_decoy,CP3A4,Decoy,0,-10.537,-8.97,-4.31,-8.1973368347325
COc1ccc(N(C[C@@H]2C=c3cc(OC)ccc3=[NH+]C2=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,C38990336_decoy,CP3A4,Decoy,0,-9.53555,-8.73,-2.3,-8.278342485496202
CCOC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)[C@@H](CC)SC1=N[C@H]2[NH+]=c3ccccc3=C2N=N1,C39205226_decoy,CP3A4,Decoy,0,-10.9413,-10.05,-1.42,-9.258656632499138
COC(=O)[C@H]1Sc2nc(C[NH+](C)CC3=C(C)N=N[C@@H]3C)ccc2[C@@H]1NC(=O)c1cccc(C)c1C,C39371397_decoy,CP3A4,Decoy,0,-9.88795,-9.14,-3.69,-8.473230835556555
CCCS(=O)(=O)c1ncc(C(=O)NC[C@@H](c2ccc(C(C)C)cc2)[NH+]2CCCCC2)c(Cl)n1,C40986177_decoy,CP3A4,Decoy,0,-10.7607,-8.51,-4.38,-8.512363076452909
CCCCS(=O)(=O)c1ncc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(Cl)n1,C40986237_decoy,CP3A4,Decoy,0,-9.84915,-8.9,-1.54,-9.501917135139692
CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CC[NH+](C(C)C)C(C)C)cc1,C21138381_decoy,CP3A4,Decoy,0,-7.45108,-10.05,-2.94,-10.063420339963145
CCCCn1c(SCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)[nH+]c(C)c1C,C45772550_decoy,CP3A4,Decoy,0,-11.9106,-8.74,-3.37,-10.556126167790476
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)nnc12,C45819952_decoy,CP3A4,Decoy,0,-8.50863,-9.88,-2.32,-8.21304989718172
CCOc1ccc(-n2c(SCC(=O)NCCCOC(C)C)nnc2C2=c3ccccc3=[NH+]C2)cc1,C63151096_decoy,CP3A4,Decoy,0,-11.3691,-8.91,-2.63,-9.870570161645771
COc1ccc(C(=O)COC(=O)[C@H](CC2=c3ccccc3=[NH+]C2)NC(=O)c2ccc(Cl)cc2)cc1,C63622982_decoy,CP3A4,Decoy,0,-9.96437,-9.72,-3.64,-8.723947284510952
CCOC(=O)C1=C(c2ccccc2)[C@H](C)S[C@@H]1NC(=O)COC(=O)CCC1=c2ccccc2=[NH+]C1,C63908311_decoy,CP3A4,Decoy,0,-8.63621,-9.58,-3.54,-8.694291478216016
CCN(CC)S(=O)(=O)N1CCN(C(=O)NC[C@@H](C2=c3ccccc3=[NH+]C2)[C@@H]2CC=CS2)CC1,C64173481_decoy,CP3A4,Decoy,0,-9.11854,-8.37,-1.12,-8.020939328786511
CC[NH+]1CCN(CCCNC(=O)c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCC3)o2)CC1,C65054982_decoy,CP3A4,Decoy,0,-9.60345,-9.95,-2.48,-9.031281979585316
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12,C08790366_decoy,CP3A4,Decoy,0,-11.0633,-9.93,-1.63,-9.569895040526976
CC(/C=C1\SC(=S)N(CCCC(=O)NN2CC[NH+](C)CC2)C1=O)=C\c1ccccc1,C08820581_decoy,CP3A4,Decoy,0,-9.59925,-8.69,-2.79,-8.51350983554133
C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CC[NH+](C)CC2)cc1,C09244408_decoy,CP3A4,Decoy,0,-10.7945,-9.32,-4.32,-8.895448249223168
C[NH+](CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)[C@@H]1CCS(=O)(=O)C1,C09349042_decoy,CP3A4,Decoy,0,-9.5892,-8.78,-2.55,-8.848092202470106
O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H]([NH2+]CCCn1ccnc1)CC3,C12241084_decoy,CP3A4,Decoy,0,-10.3745,2.28,-2.21,-2.7262272119683466
O=C(/C=C/c1c[nH]cn1)N(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1,C11935871_decoy,CP3A4,Decoy,0,-8.51474,-9.78,-1.29,-9.044035132295662
Cc1cc(C)c(NC(=O)C[NH+](C)Cc2nc(-c3cccc(N4CCCC4=O)c3)cs2)c(C)c1,C12873667_decoy,CP3A4,Decoy,0,-9.60854,-10.18,-2.57,-8.432038225953306
O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,C13016625_decoy,CP3A4,Decoy,0,-10.5419,-8.92,-3.45,-8.425589281847065
O[C@@H]1CCC[NH+](Cn2nc(CSc3nc4ccccc4s3)n(-c3ccccc3)c2=S)C1,C03256130_decoy,CP3A4,Decoy,0,-11.1491,-9.72,-4.41,-10.050125565885656
CCc1ccc(OCC(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(Br)c1,C14554216_decoy,CP3A4,Decoy,0,-8.24936,-9.22,-4.44,-8.874853950847951
CCCOc1ccc(C(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)cc1Br,C14554415_decoy,CP3A4,Decoy,0,-9.40688,-8.11,-3.89,-7.976483415129593
Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCc1nc(-c3ccccc3)cs1)C2,C14731928_decoy,CP3A4,Decoy,0,-8.96105,-9.69,-4.13,-7.686874465492909
Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2,C14732363_decoy,CP3A4,Decoy,0,-9.44954,-9.68,-2.56,-8.787493828900743
C[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,C14927864_decoy,CP3A4,Decoy,0,-9.60511,-8.78,-4.87,-7.777103641579324
CC(C)[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,C14939390_decoy,CP3A4,Decoy,0,-10.823,-10.26,-2.86,-8.361849207836777
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)cc1,C15787707_decoy,CP3A4,Decoy,0,-8.76698,-8.46,-2.65,-10.130867787212605
Brc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CCOCC3)s2)c1,C20576743_decoy,CP3A4,Decoy,0,-8.65123,-6.74,-2.41,-6.482543150915991
CN1CCc2cc([C@H](CNS(=O)(=O)Cc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21,C21777168_decoy,CP3A4,Decoy,0,-9.18292,-8.27,-2.56,-7.857645135589969
C[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21,C22561289_decoy,CP3A4,Decoy,0,-9.28664,-9.67,-3.73,-8.002111543759206
C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21,C22561292_decoy,CP3A4,Decoy,0,-9.78482,-9.24,-2.32,-8.249136863181425
CC1CC[NH+]([C@@H](CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2cccs2)CC1,C22681518_decoy,CP3A4,Decoy,0,-9.5681,-9.41,-3.41,-8.267565112162297
C[C@H](NC(=O)C[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccc(-c2ccccc2)cc1,C22790871_decoy,CP3A4,Decoy,0,-8.27216,-9.84,-0.72,-8.08200989838402
C[NH+](C)Cc1ccccc1CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,C12879084_decoy,CP3A4,Decoy,0,-10.0655,-8.35,-3.13,-7.986653202429669
CC[NH+]1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1,C24451099_decoy,CP3A4,Decoy,0,-9.12827,-10.51,-3.32,-7.882212787150311
CC[NH+]1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)CC1,C24451102_decoy,CP3A4,Decoy,0,-8.4361,-9.42,-3.03,-7.533368712883903
O=C(NCc1ccccc1C[NH+]1CCCCC1)c1sccc1S(=O)(=O)N1CCCCC1,C24957916_decoy,CP3A4,Decoy,0,-10.1499,-9.55,-3.51,-9.669414698550993
CSc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,C26141204_decoy,CP3A4,Decoy,0,-9.58056,-9.56,-2.79,-7.983142699539227
COc1ccc(OC)c(C[NH+]2[C@@H]3CC[C@H]2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1,C27698037_decoy,CP3A4,Decoy,0,-8.93563,-8.32,-3.12,-7.341463565328489
C[C@@H](NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(F)cc1,C30594706_decoy,CP3A4,Decoy,0,-8.1712,-10.08,-4.68,-8.04368540953216
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,C34798102_decoy,CP3A4,Decoy,0,-9.77259,-9.34,-2.6,-8.624208045882943
Cc1cccc(C(=O)N2CCN([C@@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)c1,C36255101_decoy,CP3A4,Decoy,0,-8.87817,-8.94,-3.04,-9.0223599376762
CN1CCCc2cc([C@H](CNC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)[NH+]3CCCC3)ccc21,C38670516_decoy,CP3A4,Decoy,0,-9.52791,-10.73,-4.4,-8.826853293846508
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccsc2)[NH+]2CCCCCC2)cc1,C38673671_decoy,CP3A4,Decoy,0,-9.65392,-7.74,-4.12,-8.381498957675957
Cc1ccc(C)c(C2=NN=C[C@@H]2CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)c1,C39515779_decoy,CP3A4,Decoy,0,-9.35794,-9.03,-3.61,-8.352669083272758
Cc1cc(CN2CC[NH+](CC(=O)Nc3ccc(C)c(I)c3)CC2)no1,C39536571_decoy,CP3A4,Decoy,0,-8.62217,-8.92,-2.94,-6.868835500697201
COCC[NH2+][C@H]1C[C@@H]2C3=NC4=CC=CCC4=C3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2F)C1,C39560914_decoy,CP3A4,Decoy,0,-9.43609,-9.64,-4.18,-8.592363351596822
O=C(CSC1=N[C@H]2[NH+]=c3ccc(Br)cc3=C2N=N1)NCc1ccccc1F,C40011331_decoy,CP3A4,Decoy,0,-8.75486,-8.69,-1.56,-6.583522020071837
CC[NH+]1CCC[C@H]1CNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,C45521963_decoy,CP3A4,Decoy,0,-10.5016,-9.65,-2.42,-8.602888861967603
Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3cc[nH+]c(N(C)C)c3)[C@@H]2c2cccs2)cc1,C46863882_decoy,CP3A4,Decoy,0,-9.631,-8.83,-3.23,-8.316863583845063
CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=[NH2+])N12,C20114777_decoy,CP3A4,Decoy,0,-10.8111,-8.95,-3.25,-10.55160565556939
CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1,C12411287_decoy,CP3A4,Decoy,0,-10.4277,-9.59,-1.56,-8.37487678119217
COc1ccc(NC(=O)[C@H](C)N2CC[NH+](Cc3csc4ccccc34)CC2)cc1OC,C22931974_decoy,CP3A4,Decoy,0,-10.3903,-8.54,-2.54,-8.519222260831082
C[NH+]1CCCN(c2ccc(CNC(=O)CCC(=O)c3ccc4c(c3)CCCC4)cn2)CC1,C58184255_decoy,CP3A4,Decoy,0,-8.9661,-9.85,-3.65,-7.955034892222501
COc1ccccc1[C@H](CNC(=O)C[C@H]1c2ccccc2CCN1C(C)=O)[NH+]1CCCCC1,C59782746_decoy,CP3A4,Decoy,0,-9.5761,-8.99,-3.63,-8.442753041921693
COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1NC(=O)[C@@H]1C[C@H]1c1cccc(Br)c1,C60242911_decoy,CP3A4,Decoy,0,-9.74962,-9.26,-2.12,-8.365758080080393
C[C@@H]1CCC2=C(C1)C[C@H](c1nnc(SCC(=O)NCCC3=c4ccccc4=[NH+]C3)o1)S2,C63181166_decoy,CP3A4,Decoy,0,-11.0623,-9.1,-1.96,-10.457538855351816
C[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,C63493896_decoy,CP3A4,Decoy,0,-9.18563,-8.96,-3.25,-8.393395762113135
O=C(NCCc1ccccc1)C1=CC2=NC(=S)N(CCC3=c4ccccc4=[NH+]C3)C(=O)[C@@H]2C=C1,C63708396_decoy,CP3A4,Decoy,0,-10.3076,-10.81,-2.47,-8.978256560586203
COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)C12CCCC2,C63822150_decoy,CP3A4,Decoy,0,-9.35079,-9.54,-3.87,-9.082084011215429
Cc1ccc2c(c1)=C[C@H]([C@H]1NC(CCN(C)C(=O)c3ccc(Br)cc3)=NO1)[NH+]=2,C64678407_decoy,CP3A4,Decoy,0,-8.40508,-4.72,-3.19,-4.168925640239613
O=C(CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1)c1ccccc1,C02700581_decoy,CP3A4,Decoy,0,-10.2522,-9.74,-2.81,-12.3253813357248
C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1,C08916830_decoy,CP3A4,Decoy,0,-10.5482,-9.33,-4.97,-9.611042191548377
O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ncc(Cl)cc1Cl,C09119437_decoy,CP3A4,Decoy,0,-8.95516,-8.99,-2.78,-9.01840639009304
CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCc4cccnc4)c3)nn12,C09187303_decoy,CP3A4,Decoy,0,-9.63842,-9.87,-1.63,-8.819772195728428
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1,C09466467_decoy,CP3A4,Decoy,0,-9.38518,-9.71,-2.65,-10.837404564235742
CN(c1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1)S(C)(=O)=O,C09513594_decoy,CP3A4,Decoy,0,-10.0806,-10.83,-2.52,-10.642174769372934
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,C09575935_decoy,CP3A4,Decoy,0,-9.85632,-8.95,-4.66,-8.339224311837812
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc(C)c1C,C09781661_decoy,CP3A4,Decoy,0,-10.4914,-8.59,-1.7,-10.583865511344502
O=C(CSc1nnc(Nc2ccccc2F)s1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1,C10078510_decoy,CP3A4,Decoy,0,-8.62126,-9.77,-5.17,-7.990926912324111
O=C(Cc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,C10633269_decoy,CP3A4,Decoy,0,-10.3081,-11.43,-2.15,-9.64655992191864
Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1Cc1ccc(F)cc1,C10695753_decoy,CP3A4,Decoy,0,-9.25668,-9.99,-2.85,-9.37959200484282
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C,C11858375_decoy,CP3A4,Decoy,0,-9.33983,-8.69,-3.54,-8.312295945942923
COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CN2C[C@H](c4ccccc4)CC2=O)C3)nc1,C12191377_decoy,CP3A4,Decoy,0,-9.11358,-10.8,-2.46,-8.344367464916056
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1,C01432352_decoy,CP3A4,Decoy,0,-9.17671,-9.04,-3.6,-8.487942325288508
CC(=O)c1c(C)nc(C)nc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,C12986809_decoy,CP3A4,Decoy,0,-9.77579,-9.7,-3.72,-10.962056329833516
Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1,C13842806_decoy,CP3A4,Decoy,0,-10.363,-9.4,-3.4,-8.941396487185063
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1C,C14693550_decoy,CP3A4,Decoy,0,-8.43684,-10.71,-4.01,-8.13738339683595
CCc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)cc1,C15669247_decoy,CP3A4,Decoy,0,-8.86327,-10.95,-3.88,-7.477632062459427
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1,C16003645_decoy,CP3A4,Decoy,0,-8.15237,-8.93,-4.03,-6.7814548067294105
CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)sc(C)c1C,C16006839_decoy,CP3A4,Decoy,0,-9.64227,-9.18,-2.4,-9.48337769425046
COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(F)ccc4F)n3n2)cc1OC,C16047680_decoy,CP3A4,Decoy,0,-10.5977,-9.28,-1.01,-8.947722494633824
COc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(C)cc2)cc1,C16756921_decoy,CP3A4,Decoy,0,-10.2274,-9.19,-4.4,-9.533421525562808
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1sc(-c2ccccn2)nc1C,C19203567_decoy,CP3A4,Decoy,0,-11.0503,-8.76,-4.31,-8.158001504820913
Cc1ccc(-n2c(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nnc2N2CCCC2)cc1,C19605045_decoy,CP3A4,Decoy,0,-9.95672,-10.27,-3.74,-9.043497007617924
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H]1CCCN1C(=O)c1cccc(C)c1,C20334357_decoy,CP3A4,Decoy,0,-9.55846,-9.18,-4.04,-8.436974197505204
CC[C@H](C(=O)Nc1nn(Cc2cn(CC)nc2C)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2,C20607643_decoy,CP3A4,Decoy,0,-9.60928,-8.74,-2.63,-7.351040512596644
CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCCCC3)C2)c(C)n(C)c1C,C21116462_decoy,CP3A4,Decoy,0,-10.1267,-8.86,-4.11,-8.736637704262534
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC,C21229974_decoy,CP3A4,Decoy,0,-9.76359,-9.24,-2.97,-9.812069145345694
O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)N1CCNC1=O,C21464341_decoy,CP3A4,Decoy,0,-10.9796,-9.14,-4.1,-8.943585117931915
C[C@H](NC(=O)CN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O)c1ccc(N2CCCCC2)cc1,C22426324_decoy,CP3A4,Decoy,0,-8.93967,-9.66,-3.99,-7.496140147874216
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1,C23686424_decoy,CP3A4,Decoy,0,-10.677,-8.15,-3.16,-8.231601817521486
O=S(=O)(c1cccc2nsnc12)N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1,C19078359_decoy,CP3A4,Decoy,0,-10.9345,-9.99,-2.69,-8.200686333314222
CCOc1ccccc1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccc(Br)cc2C1=O,C24522785_decoy,CP3A4,Decoy,0,-9.6351,-8.71,-2.94,-9.224883112185267
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCCn3cnc4ccccc4c3=O)cc2)C1,C24693712_decoy,CP3A4,Decoy,0,-9.31674,-10.19,-4.1,-8.208920906829999
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,C25226348_decoy,CP3A4,Decoy,0,-10.7662,-10.0,-1.91,-12.09640249042384
COc1ccccc1[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1nccn1C,C25518782_decoy,CP3A4,Decoy,0,-9.1781,-9.35,-3.24,-7.870093791073781
COc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1,C27094795_decoy,CP3A4,Decoy,0,-9.5365,-9.61,-1.65,-8.503656638419336
COCc1cc(C)n(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c(=O)c1C#N,C28617781_decoy,CP3A4,Decoy,0,-10.6481,-9.23,-3.77,-8.29236514553768
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1,C32698869_decoy,CP3A4,Decoy,0,-9.20334,-8.46,-3.43,-8.069036911464957
Cc1c(-n2c(SCC(=O)N[C@H](C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,C03426445_decoy,CP3A4,Decoy,0,-8.95795,-8.76,-5.3,-8.212211997532153
CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CCCC2,C03379129_decoy,CP3A4,Decoy,0,-11.0336,-8.67,-4.05,-9.20785552579995
Cc1ccc(OCC(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)cc1,C49368589_decoy,CP3A4,Decoy,0,-9.28456,-9.6,-2.49,-8.707714522796044
CCOC(=O)c1sc2[nH]c(/C(=C/c3cnn(-c4ccccc4)c3)c3ccccn3)nc(=O)c2c1C,C49573531_decoy,CP3A4,Decoy,0,-11.4553,-10.42,-2.52,-9.094989580310976
[H]/N=C1C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1,C12382049_decoy,CP3A4,Decoy,0,-10.2173,-10.03,-2.72,-10.13569802188401
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=NN=C(c3ccc(Br)cc3)C2)cc1,C63399300_decoy,CP3A4,Decoy,0,-8.89868,-7.84,-2.58,-7.207582059476184
[H]/N=C1C(=C\c2ccc(OCCOc3cc(C)cc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(SC)N2\1,C20205480_decoy,CP3A4,Decoy,0,-10.7649,-9.23,-1.65,-9.14175646251678
[H]/N=C1C(=C\c2ccc(OCCOc3ccc(C)cc3)cc2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1,C20356417_decoy,CP3A4,Decoy,0,-9.98813,30.21,-2.77,7.390493073280344
CCOC(=O)C1=C(C)N=C(C)[C@H]1S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)c(C)c1,C63635409_decoy,CP3A4,Decoy,0,-8.86475,-8.11,-2.91,-7.842228340168192
CC1=C2C(=O)N=C([C@H](C)OC(=O)c3cccc(S(=O)(=O)NCC(F)(F)F)c3)N=C2S[C@H]1C,C64230995_decoy,CP3A4,Decoy,0,-10.0435,-8.98,-1.19,-9.081035310430591
COc1ccc(C)cc1NC(=O)CCn1c(C(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21,C64889017_decoy,CP3A4,Decoy,0,-8.16716,-8.7,-4.29,-6.8045131516484805
CC[NH+](CC)CCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1,C09598035_decoy,CP3A4,Decoy,0,-10.2008,-8.36,-2.98,-8.311864472167091
Cc1cccc2cc(C[NH+](CCC[NH+]3CCOCC3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12,C12832890_decoy,CP3A4,Decoy,0,-9.69833,-10.3,-3.79,-9.552919385436873
CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]C3CCCCCCC3)cc2OC)CC1,C20204890_decoy,CP3A4,Decoy,0,-8.9599,-7.94,-4.23,-7.442879729802589
O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2CN1CCN(c2cccc[nH+]2)CC1)Nc1cccc(F)c1,C15672675_decoy,CP3A4,Decoy,0,-9.67809,-10.91,-2.46,-8.644064271714283
C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccco3)[NH+]3CCCCC3)nc2)CC1,C15170595_decoy,CP3A4,Decoy,0,-9.04387,-7.82,-1.86,-6.5398369426687175
COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1,C38550157_decoy,CP3A4,Decoy,0,-9.02109,-9.03,-3.47,-7.8987912345565245
CCOC(=O)[C@@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)C[NH+]1CCc2cc(O)c(OC)cc2[C@H]1C,C38550277_decoy,CP3A4,Decoy,0,-10.3091,-9.46,-2.47,-8.600555561485704
CCOC(=O)[C@@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2C1,C38592576_decoy,CP3A4,Decoy,0,-9.68521,-9.74,-1.96,-8.860501382718104
CCOC(=O)[C@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1,C38600752_decoy,CP3A4,Decoy,0,-9.36847,-9.27,-1.41,-8.75543518096834
CCOC(=O)[C@H]1CCC[NH+](CCC(=O)NC2=c3ccc(OC)cc3=[NH+][C@@H]2C(=O)OC)C1,C38654193_decoy,CP3A4,Decoy,0,-8.78003,-7.33,-2.33,-7.783431981584373
CCOC(=O)C1CC[NH+](CCC(=O)NC2=c3ccc(OC)cc3=[NH+][C@H]2C(=O)OC)CC1,C38661887_decoy,CP3A4,Decoy,0,-8.44731,-7.95,-4.19,-7.447238341667405
COc1cc2c(cc1OC)=[NH+]C(=O)[C@H](CNc1ccc([C@H]3Nc4[nH+]cccc4O3)cc1C)C=2,C38789177_decoy,CP3A4,Decoy,0,-10.5006,-9.79,-2.86,-7.155031267813813
COC(=O)[C@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1,C39011732_decoy,CP3A4,Decoy,0,-8.76672,-9.52,-3.43,-9.025301130065923
CCOC(=O)[C@@H]1[NH+]=c2cc3c(cc2=C1NC(=O)C[NH+]1CCN(c2ccccc2)CC1)OCO3,C39030299_decoy,CP3A4,Decoy,0,-9.27256,-10.12,-1.74,-8.642635267195995
COc1cc(C[NH2+]C[C@@H]2N=NC3=C2CCC3)ccc1OC[C@@H](O)C[NH+]1CCSCC1,C39518975_decoy,CP3A4,Decoy,0,-10.7679,-7.67,-3.29,-7.9466345629522595
CC(C)[NH+](CCNC(=O)[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2)C(C)C,C39634707_decoy,CP3A4,Decoy,0,-9.49403,-9.89,-3.2,-9.378111071181868
CCC(CC)C(=O)N1C[C@@H](C(=O)NCCC2=c3cc(C#N)ccc3=[NH+][C@@H]2C)C2(CC[NH2+]CC2)C1,C39674717_decoy,CP3A4,Decoy,0,-9.50321,-10.45,-1.52,-8.48353637015733
C[C@@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CC12CC[NH2+]CC2,C39674763_decoy,CP3A4,Decoy,0,-10.5867,-10.18,-2.93,-9.646407751100757
C[C@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@@H]1CN(C(=O)CCCc2ccccc2)CC12CC[NH2+]CC2,C39674800_decoy,CP3A4,Decoy,0,-10.2921,-12.21,-2.82,-9.946472749649503
C[NH+](C)CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC12CC[NH2+]CC2,C39678932_decoy,CP3A4,Decoy,0,-8.75135,-8.01,-3.53,-7.436231893541775
CCCC[NH+]1CCC(CNC(=O)[C@@H]2CN(C(=O)C3CCOCC3)CC23CC[NH2+]CC3)CC1,C39683613_decoy,CP3A4,Decoy,0,-10.2561,-8.64,-1.78,-9.762056640059606
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCN2CCC[NH+](C)CC2)C2(CC[NH2+]CC2)C1,C39685636_decoy,CP3A4,Decoy,0,-9.33352,-8.72,-3.85,-8.20759282864395
C[NH+]1CC[C@@H](CNC(=O)[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)C1,C39689793_decoy,CP3A4,Decoy,0,-10.4131,-10.0,-3.86,-9.5726954103187
CC[NH+]1CCC[C@H]1CNC(=O)[C@@H]1CN(C(=O)c2cc(OC)ccc2OC)CC12CC[NH2+]CC2,C39695617_decoy,CP3A4,Decoy,0,-9.18775,-8.89,-1.83,-8.07819783737067
CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CC[NH+]2C[C@@H]3C[NH+](C)CCc2ccccn2)c1,C43526938_decoy,CP3A4,Decoy,0,-10.1047,-9.4,-1.62,-9.542660521311898
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@@H]34)[NH+](Cc3cccc(C)c3)C2)nn1,C43619698_decoy,CP3A4,Decoy,0,-9.92547,-9.69,-3.13,-9.14095916788171
CC[NH+]1CCC[C@@H]1CNC(=S)N1CCN(C(=S)NC[C@@H]2CCC[NH+]2CC)CC1,C45521930_decoy,CP3A4,Decoy,0,-11.5284,-7.26,-2.04,-10.3693756491075
CC[NH+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C,C15868947_decoy,CP3A4,Decoy,0,-9.53987,-8.5,-3.21,-8.299370090968361
O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N1CCC(c2[nH]c(-c3ccc(F)c(F)c3)c[nH+]2)CC1,C58178841_decoy,CP3A4,Decoy,0,-9.71663,-9.3,-1.76,-8.042563734615786
O=C1[NH+]=c2ccc(S(=O)(=O)Nc3ccc(C(=O)N4CCN(CC(F)(F)F)CC4)cc3)cc2=[NH+]1,C39780261_decoy,CP3A4,Decoy,0,-9.89843,-12.42,-2.37,-10.70614063349708
CC1CCN(C2=[NH+]N[C@@H](S[C@@H](C)C(=O)C3=c4ccccc4=[NH+]C3)N2C[C@@H]2CCCO2)CC1,C39780279_decoy,CP3A4,Decoy,0,-9.11785,-10.14,-2.84,-8.109051216298306
CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1nc(C[NH+]2CCCCCC2)cs1,C63122568_decoy,CP3A4,Decoy,0,-9.87772,-9.94,-1.2,-8.705124567381699
CCOC(=O)[C@H]1S[C@@H](NC(=O)CSC2[NH+]=c3ccccc3=[NH+]2)N[C@H]1c1ccccc1,C63303350_decoy,CP3A4,Decoy,0,-9.03087,-9.1,-2.22,-7.609845231832023
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H]([NH2+]CCC3=c4ccccc4=[NH+]C3)C2=O)c1,C63330620_decoy,CP3A4,Decoy,0,-9.76597,-9.59,-3.91,-9.258257209743151
CC[NH+]1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCCC2=c3ccccc3=[NH+]C2)CC1,C63663800_decoy,CP3A4,Decoy,0,-7.02747,-8.18,-3.7,-6.498852082392421
CC[NH+]1CCN(CCNC(=O)CC2CCN(C(=O)[C@H]3C=c4ccc(OC)cc4=[NH+]3)CC2)CC1,C63738298_decoy,CP3A4,Decoy,0,-8.61426,-8.95,-4.87,-7.563835787545801
Cc1ccc(OCC(=O)Nc2nnc(SC[C@H]3[NH+]=c4ccccc4=[NH+]C3=O)s2)cc1,C63751987_decoy,CP3A4,Decoy,0,-8.48986,17.96,-2.08,3.421640610587433
COCCNC(=O)c1nn(CCC(C)C)c2c1CN(CC1[NH+]=c3ccccc3=[NH+]1)CC2,C63985784_decoy,CP3A4,Decoy,0,-9.13855,-9.31,-1.95,-8.64844729006683
CC1=C(CO[C@H]2CN(CC(C)C)C(=O)C[NH+](C[C@@H]3C=c4ccccc4=[NH+]3)C2)[C@H](C)ON1,C63993520_decoy,CP3A4,Decoy,0,-8.87814,-8.89,-1.75,-8.40823843087143
CC(C)CC[C@@]1(C2CCN(C(=O)[C@@H]3C=c4ccccc4=[NH+]3)CC2)NC(=O)N(CC[NH+](C)C)C1=O,C64040726_decoy,CP3A4,Decoy,0,-9.45371,-9.7,-2.01,-8.47223813422236
CN(CC[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1)C(=O)[C@H]1C=C(COc2cccc3cnccc23)ON1,C64043920_decoy,CP3A4,Decoy,0,-8.98224,-10.64,-1.87,-8.188556161029277
O=C(CCOc1ccccc1)Nc1ccnn1C1CC[NH+](C[C@H]2C=c3ccccc3=[NH+]2)CC1,C64044235_decoy,CP3A4,Decoy,0,-8.28951,-9.98,-1.93,-8.575578462111773
O=C(Nc1cccc([C@H]2C=c3ccccc3=[NH+]2)c1)[C@@H]1CCC[NH+](Cc2ccc(CO)o2)C1,C64053597_decoy,CP3A4,Decoy,0,-8.78645,-10.82,-1.95,-8.89822753705047
CCOC(=O)[C@H]1CCC[NH+](CCC(=O)NC2=c3c(OC)cccc3=[NH+][C@@H]2C(=O)OC)C1,C39016998_decoy,CP3A4,Decoy,0,-9.50397,-8.81,-3.17,-8.433378392304753
CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N(C)CC2[NH+]=c3ccccc3=[NH+]2)c1=O,C64166669_decoy,CP3A4,Decoy,0,-9.53934,-9.26,-2.45,-8.604401807794678
O=C(CSc1nnc(CCC2[NH+]=c3ccccc3=[NH+]2)o1)Nc1cccc2nsnc12,C64423227_decoy,CP3A4,Decoy,0,-10.6097,-10.66,-4.27,-9.295373315221862
COc1ccc(N2CCN(CCNS(=O)(=O)c3ccc4c(c3)=[NH+]C(=O)[NH+]=4)CC2)cc1,C64470735_decoy,CP3A4,Decoy,0,-8.8366,-8.41,-2.13,-8.105874625930282
COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC(CC(=O)NCCCN3CC[NH+](C)CC3)CC1)C=2,C64540852_decoy,CP3A4,Decoy,0,-9.24776,-9.04,-2.35,-7.443632727983607
CC[NH+]1CCN(CCCNC(=O)CC2CCN(C(=O)[C@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)CC1,C64541020_decoy,CP3A4,Decoy,0,-9.29997,-8.75,-3.32,-7.071363016348792
CC[NH+]1CCN(CCCNC(=O)[C@@H](C)C2CCN(C(=O)[C@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)CC1,C64541228_decoy,CP3A4,Decoy,0,-10.5196,-9.95,-1.83,-10.49566178642754
CC[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc12,C04290043_decoy,CP3A4,Decoy,0,-10.5031,-11.51,-2.33,-9.73880388748917
CCOC(=O)c1c(NC(=O)C[NH+]2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)sc(C)c1C,C02075411_decoy,CP3A4,Decoy,0,-11.9963,-10.79,-4.28,-9.625978009456286
Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC[NH+](C)CC2)C1(C)C,C08749492_decoy,CP3A4,Decoy,0,-12.3686,-12.0,-2.77,-11.925567787095307
CCOc1ccc2nc(S[C@H](Nc3cc(Cl)cc[nH+]3)c3ccc(Br)cc3)sc2c1,C08854682_decoy,CP3A4,Decoy,0,-11.2505,-9.35,-3.51,-8.733598722128752
CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2cc(Cl)ccc12,C09359004_decoy,CP3A4,Decoy,0,-11.2411,-8.75,-2.4,-8.91978262469922
CCC[NH+]1CCc2c(sc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)c2C(=O)OCC)C1,C09383346_decoy,CP3A4,Decoy,0,-11.654,11.99,-3.16,0.1488103560366295
N/C(Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)=[NH+]\[C@@H](CC(=O)c1cccs1)C(F)(F)F,C09846892_decoy,CP3A4,Decoy,0,-10.508,-2.37,-2.43,-5.07432166883132
CCOC(=O)c1oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1,C01811480_decoy,CP3A4,Decoy,0,-10.1546,-10.56,-3.4,-9.664268749107958
Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc4ccc(F)c(F)c4F)cc3)sc2c1,C12691359_decoy,CP3A4,Decoy,0,-9.96833,-10.56,-4.27,-8.610879062375094
C[NH+](C)CCNc1nc(SCc2ccccc2)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3,C09425302_decoy,CP3A4,Decoy,0,-11.1197,-10.45,-2.48,-9.464102109682658
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,C13495943_decoy,CP3A4,Decoy,0,-10.4815,-10.78,-2.63,-10.452878497921535
CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl,C16688669_decoy,CP3A4,Decoy,0,-8.18966,-9.39,-3.89,-7.423926964293856
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)(C)C)cc1,C08902292_decoy,CP3A4,Decoy,0,-9.35638,-9.96,-2.86,-11.589731658073552
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1,C09186666_decoy,CP3A4,Decoy,0,-10.2379,-9.34,-3.25,-11.209029497419923
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1,C09312699_decoy,CP3A4,Decoy,0,-9.74108,-8.85,-2.16,-9.44875731145148
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1,C09312698_decoy,CP3A4,Decoy,0,-10.1135,-8.83,-2.96,-8.701778919653089
CCCc1nc2ccccc2c(NC(=O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1CC,C19805767_decoy,CP3A4,Decoy,0,-10.4874,-10.83,-1.53,-10.131890300650603
CC[C@H](C)[NH+](CCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1cccc(C)c1)S2)C1CCCCC1,C20737459_decoy,CP3A4,Decoy,0,-11.3945,-10.04,-2.09,-9.50140937158618
CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2c(C[NH+](CC(C)C)CC(C)C)c1O,C28120804_decoy,CP3A4,Decoy,0,-10.1338,-9.9,-2.17,-10.068850695395795
CC(C)(C)NC(=O)N1CC[NH+](CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)C(=O)Nc2ccc(Cl)cc2)CC1,C00744624_decoy,CP3A4,Decoy,0,-10.1445,-10.84,-3.82,-10.213650086981092
CC(C)(C)NC(=O)N1CC[NH+](CCN(CC2=CC[C@@H]3C[C@H]2C3(C)C)C(=O)Nc2ccc(Cl)cc2)CC1,C00744625_decoy,CP3A4,Decoy,0,-10.0758,-10.48,-1.82,-9.470196430840913
CCCCSc1nc(N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3,C34756157_decoy,CP3A4,Decoy,0,-11.6965,-9.29,-2.97,-9.230891545056377
CC(C)(C)NC(=O)N(CC[NH+]1CCN(C(=O)c2ccc3ccccc3c2)CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C,C34999727_decoy,CP3A4,Decoy,0,-10.7846,-10.95,-3.73,-9.864828202963803
CC(C)(C)CC(C)(C)Nc1c(-c2ccc(OC(=O)C(c3ccccc3)c3ccccc3)cc2)[nH+]c2ccccn12,C35190986_decoy,CP3A4,Decoy,0,-9.63144,-10.47,-3.29,-8.930821998190655
CCCCc1ccc(C(=O)Oc2cccc(-c3[nH+]c4c(C)cccn4c3NC(C)(C)CC(C)(C)C)c2)cc1,C35191179_decoy,CP3A4,Decoy,0,-10.0093,-9.71,-2.46,-9.59652109265533
Cc1ccc(S(=O)(=O)Oc2ccccc2-c2[nH+]c3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)cc1,C35703266_decoy,CP3A4,Decoy,0,-8.82568,-10.85,-4.63,-9.24034395774624
CCOc1cc(C[NH2+]C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc(Br)c1OCc1ccccc1F,C17719463_decoy,CP3A4,Decoy,0,-11.072,-9.79,-2.83,-9.041830376970085
Cc1cccc(C[NH+](C[C@H]2CCCO2)C[C@H](Oc2ccc(F)c(F)c2)C(=O)Nc2ccc(C)c(C)c2)c1,C35891028_decoy,CP3A4,Decoy,0,-10.2411,-11.23,-2.32,-10.522490866479478
Cc1ccc(C[NH+](Cc2ccc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)o2)C[C@@H]2CCCO2)s1,C36203578_decoy,CP3A4,Decoy,0,-10.1882,-10.31,-4.65,-9.132720767106898
CC(C)c1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[NH+](C[C@H](O)COCc1ccccc1)C1CC1,C36307875_decoy,CP3A4,Decoy,0,-9.2227,-9.39,-3.07,-9.43500299285462
CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2C[C@H](O)C[NH+](C2CCCCC2)C2CCCCC2)cc1,C27695035_decoy,CP3A4,Decoy,0,-11.141,-11.13,-4.53,-10.711540839986425
CC(C)(C)c1ccc([C@H]2NN=C(SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)N2c2ccccc2)cc1,C38932703_decoy,CP3A4,Decoy,0,-8.70292,-8.97,-3.11,-7.667206879410919
Cc1ccc(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)[NH+]3CCCCCC3)o2)cc1,C40322880_decoy,CP3A4,Decoy,0,-10.1009,-11.13,-3.1,-9.546024628914354
Cc1ccc(-c2csc3nc(C[NH+](CC(C)C)C[C@H](O)COc4ccc(Cl)cc4)[nH]c(=O)c23)cc1C,C35747139_decoy,CP3A4,Decoy,0,-8.81378,-9.83,-4.73,-9.25781669462682
C=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)NCCC[NH+]3CCCC[C@@H]3C)c2)n1,C40368224_decoy,CP3A4,Decoy,0,-11.1844,-9.26,-4.56,-8.928144601442954
CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1c(Cl)cccc1Cl,C40740353_decoy,CP3A4,Decoy,0,-10.0956,-7.29,-3.1,-8.794349278447273
Cc1ccc(CSc2ncc(C(=O)NC[C@@H](c3ccc(C)cc3)[NH+]3CCCCCC3)c(Cl)n2)cc1,C40985845_decoy,CP3A4,Decoy,0,-10.4662,-9.84,-4.29,-12.408473845061666
Cc1ccc([C@@H](NC(=O)[C@@H]2CCC[NH+](Cc3nc(-c4cccc(Br)c4)no3)C2)C(C)C)c(C)c1,C44821529_decoy,CP3A4,Decoy,0,-10.5889,-9.46,-2.3,-9.44354348107133
COc1cc([C@H]2[NH2+]C[C@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)ccc1OCc1cccc(C(F)(F)F)c1,C02654160_decoy,CP3A4,Decoy,0,-10.4804,-12.1,-4.15,-10.995965525565142
CCOc1cccc2cc(C(=O)Nc3ccccc3CC)/c(=[NH+]/NS(=O)(=O)c3ccc(C)cc3)oc12,C59170656_decoy,CP3A4,Decoy,0,-10.4454,-10.48,-3.49,-10.625917673290186
COc1ccc(N2C(=S)[NH+]=C(NC(c3ccccc3)c3ccccc3)C23CCC(C(C)(C)C)CC3)cc1,C03098000_decoy,CP3A4,Decoy,0,-10.8214,-9.7,-2.6,-9.278416662149295
CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)[C@@H]1NN[C@H](SCc2c(Cl)cccc2Cl)O1,C63339760_decoy,CP3A4,Decoy,0,-9.81833,-10.02,-1.74,-10.625524923147868
CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)[C@@H]1NN[C@@H](SCc2c(Cl)cccc2Cl)O1,C63339762_decoy,CP3A4,Decoy,0,-9.49897,-10.26,-3.23,-8.789807078114462
CCCCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@H](c3ccccc3)N2C1=O,C63375535_decoy,CP3A4,Decoy,0,-10.0228,-11.53,-1.58,-9.703241735555256
CCCCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3ccccc3)N2C1=O,C63375537_decoy,CP3A4,Decoy,0,-9.85202,-10.47,-2.72,-9.53301873309488
COc1ccc2c(c1)=C1CCN[C@H](c3ccc(OC)c(COc4cc(C)c(Cl)cc4C(C)C)c3)[C@@H]1[NH+]=2,C63426681_decoy,CP3A4,Decoy,0,-10.5481,-9.7,-3.2,-8.68722416747792
COc1ccc2c(c1)=C1CCN[C@@H](c3ccc(OC)c(COc4cc(C)c(Cl)cc4C(C)C)c3)[C@@H]1[NH+]=2,C63426682_decoy,CP3A4,Decoy,0,-10.9961,-9.54,-2.24,-8.98177074942151
N#Cc1ccc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)ccc3n2)cc1OCC[NH+]1CCCC1,C63772403_decoy,CP3A4,Decoy,0,-9.79999,-9.85,-2.54,-8.261170461771995
COc1ccc2c(c1)CCc1cc(C(=O)NC[C@H](C3=c4ccccc4=[NH+]C3)c3ccc(N(C)C)cc3)sc1-2,C63900429_decoy,CP3A4,Decoy,0,-10.7164,-5.81,-4.1,-5.27770192340403
CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(C(C)(C)C)cc1)=N2,C35397169_decoy,CP3A4,Decoy,0,-12.2823,-10.78,-2.83,-12.839686861142438
Cc1cc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4)c(O)ccc3c2=O)ccc1Cl,C01791596_decoy,CP3A4,Decoy,0,-9.15019,10.01,-1.73,0.3213347467940999
O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(C[NH+]3CCCCC3)c(O)ccc12,C00934295_decoy,CP3A4,Decoy,0,-9.49156,-9.2,-3.45,-7.741982035538586
O=C(N[C@@H](OC[C@@H]1CCC[NH+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1,C08927359_decoy,CP3A4,Decoy,0,-9.74786,-8.64,-3.23,-9.170764938780955
CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[NH+]12,C09317898_decoy,CP3A4,Decoy,0,-9.18868,-10.95,-2.43,-8.457019941789333
C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1,C11612286_decoy,CP3A4,Decoy,0,-10.5327,-9.5,-3.31,-8.823803162849801
c1ccc(CCOc2cc(-c3csc4ccccc34)cc3c2OCC[NH+](Cc2ccc[nH]2)C3)nc1,C12131322_decoy,CP3A4,Decoy,0,-10.9885,-10.54,-2.85,-9.402881178821968
COc1ccc(Br)cc1-c1nc(C[NH+](C)CC(=O)Nc2cccc(C)c2C)cs1,C12771832_decoy,CP3A4,Decoy,0,-10.3898,-8.1,-3.19,-8.515459402815145
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1,C09008342_decoy,CP3A4,Decoy,0,-8.56243,-8.65,-1.9,-8.143441623646359
O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H]([NH2+]CC1(c2ccccc2)CCCC1)CC3,C12151716_decoy,CP3A4,Decoy,0,-10.5191,-11.78,-2.68,-9.103031445319491
C[NH+](C)[C@@H](CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1c[nH]c2ccccc12,C02333966_decoy,CP3A4,Decoy,0,-10.2261,-8.44,-1.99,-8.081733822731366
O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CC[NH+](Cc1coc3ccccc3c1=O)CC2,C14992876_decoy,CP3A4,Decoy,0,-9.58108,29.92,-2.31,7.80587658180215
O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H]([NH2+]CC1(c2ccccc2)CCCC1)CC3,C15071493_decoy,CP3A4,Decoy,0,-11.5452,-9.87,-2.35,-9.193007871669469
CC1CC[NH+]([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2cccs2)CC1,C15859996_decoy,CP3A4,Decoy,0,-9.7869,-8.6,-5.08,-7.836446369605956
CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@H]2c2cccc(F)c2)cc1,C01404945_decoy,CP3A4,Decoy,0,-10.7403,-8.02,-3.24,-9.380459918315792
Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12,C20183131_decoy,CP3A4,Decoy,0,-11.2748,44.84,-3.86,11.034766486196398
Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(Cl)c3N3CC[NH+](C)CC3)o2)cc1Cl,C20972926_decoy,CP3A4,Decoy,0,-10.2028,5.13,-4.26,-1.8013164864683937
Cc1ccccc1Cn1c(N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)[nH+]c2ccccc21,C21160237_decoy,CP3A4,Decoy,0,-10.4124,-12.1,-2.93,-9.215753259379802
CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc3ccccc23)[NH+]2CCc3ccccc3C2)cc1,C21755454_decoy,CP3A4,Decoy,0,-10.9818,-10.74,-3.05,-9.868996567061885
C[NH+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1ccccc1Br,C22240803_decoy,CP3A4,Decoy,0,-7.65625,-9.86,-3.67,-7.632056771944358
CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1,C25583809_decoy,CP3A4,Decoy,0,-7.86194,-11.12,-1.42,-8.03982467671684
COc1ccccc1[C@](O)(c1ccc(C)cc1)[C@@H](C[NH+]1CCCC1)Oc1ccc(Cl)cc1C,C27237984_decoy,CP3A4,Decoy,0,-9.29417,-9.6,-2.36,-9.02148487896788
COc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)[NH+]2CCCCCC2)cc1,C27662248_decoy,CP3A4,Decoy,0,-9.47546,-9.52,-2.27,-10.18160137479861
Cc1ccc([C@@H]2c3cccn3CC[NH+]2Cc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)o2)cc1,C35523389_decoy,CP3A4,Decoy,0,-9.92193,-10.13,-3.88,-9.345356620073249
CC[C@@H](NC(=O)c1ccccc1Cl)[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1C,C35674433_decoy,CP3A4,Decoy,0,-10.025,-10.15,-3.79,-9.319537371282822
CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1C,C35674489_decoy,CP3A4,Decoy,0,-9.84482,-10.02,-2.9,-9.735668282604522
CC[C@H](NC(=O)c1ccccc1C)[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1C,C35674515_decoy,CP3A4,Decoy,0,-9.54951,-9.82,-2.49,-9.370829405867324
Cc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1,C35779863_decoy,CP3A4,Decoy,0,-8.76006,-10.68,-4.57,-9.677432299219268
CN1CCN(C2=C([NH2+]C(C)(C)C)N(c3cccc(C(F)(F)F)c3)C(=S)C23CCCCC3)CC1,C21337463_decoy,CP3A4,Decoy,0,-9.39679,-8.68,-3.74,-7.67497122760694
Cc1ccc(C[NH+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C(C)C)s1,C36203621_decoy,CP3A4,Decoy,0,-10.1224,-10.06,-2.72,-9.125353709229453
CSc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CC[NH+](C)CC2)cc1,C38546513_decoy,CP3A4,Decoy,0,-9.81782,-9.25,-4.6,-9.037002918717812
CC[NH+]1CCN([C@H](c2ccc(SC)cc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1,C38546793_decoy,CP3A4,Decoy,0,-10.6471,-8.48,-4.01,-9.172897359841835
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12,C38555866_decoy,CP3A4,Decoy,0,-10.4363,-11.58,-3.2,-9.440829971691675
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12,C38555867_decoy,CP3A4,Decoy,0,-10.6791,-11.11,-2.57,-9.209664391427898
COC(=O)[C@@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2,C38614017_decoy,CP3A4,Decoy,0,-9.04196,-8.63,-1.04,-7.696343944341271
CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3I)[NH+]3CCCC3)ccc21,C38670573_decoy,CP3A4,Decoy,0,-9.69816,-8.63,-4.63,-8.132696485749117
COc1ccccc1C[C@H]1CCC[NH+](CC(=O)Nc2ccc(Br)c3ccccc23)C1,C39306940_decoy,CP3A4,Decoy,0,-9.67581,19.96,-3.42,4.305878024033741
Cc1c(OCc2ccccc2F)ccc([C@H]2[NH+]=NC(C(F)(F)F)=C2C2=N[C@@H](C)SC2)c1O,C39984690_decoy,CP3A4,Decoy,0,-9.28504,-9.46,-3.09,-7.919809907240711
CCC(CC)C(=O)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1,C43528117_decoy,CP3A4,Decoy,0,-10.5599,-10.24,-3.6,-8.891378203197252
CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2oc3ccccc3c2NC(=O)c2cccs2)CC1,C22938234_decoy,CP3A4,Decoy,0,-10.7187,-9.86,-3.48,-9.940712564220735
Cc1ccc(C(=O)Nc2c([C@@H](c3ccc(Cl)cc3)N3CC[NH+](C)CC3)oc3ccccc23)cc1,C22938323_decoy,CP3A4,Decoy,0,-9.89906,-9.72,-2.04,-9.88910099303885
CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(C(C)(C)C)cc1)=N2,C45912776_decoy,CP3A4,Decoy,0,-9.56235,-10.78,-2.37,-12.035729142447057
Cc1cc(C)cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(C(C)(C)C)cc2)c1,C35397144_decoy,CP3A4,Decoy,0,-9.94984,-10.16,-3.74,-9.438044111145627
COc1ccc([C@H](C)[NH2+]Cc2cc(Br)c(Br)o2)cc1Br,C50360366_decoy,CP3A4,Decoy,0,-8.70829,-6.51,-3.08,-6.6952208669896365
C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccccc2SCc2cscn2)C1,C59286913_decoy,CP3A4,Decoy,0,-10.016,-9.58,-3.68,-9.2507424268948
C[C@H]([NH2+]CCOc1c(Br)cc(Br)cc1Br)[C@H]1CCCO1,C60647909_decoy,CP3A4,Decoy,0,-9.27328,-5.67,-2.53,-6.536769978354006
C[NH+]1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)CC1,C22803263_decoy,CP3A4,Decoy,0,-8.67212,-8.77,-4.24,-7.101576779392063
CCOc1cc(S(=O)(=O)NCCC2=c3cccc(Cl)c3=[NH+][C@@H]2C)ccc1Br,C63314254_decoy,CP3A4,Decoy,0,-9.54035,-8.46,-2.82,-8.082911737978892
COc1ccc2c(c1)=C1CCN[C@H](c3ccc(OC)c(COc4ccc(Br)cc4)c3)[C@@H]1[NH+]=2,C63426655_decoy,CP3A4,Decoy,0,-9.33512,-9.27,-3.51,-8.490530219750461
Cc1c(Cl)cccc1NC(=O)CSC1=NC2(CC[NH+](C)CC2)N=C1c1ccc(C(C)(C)C)cc1,C35397155_decoy,CP3A4,Decoy,0,-11.3986,-10.69,-4.39,-11.877566369283874
O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=[NH+]\c1cccc(C(F)(F)F)c1,C67292475_decoy,CP3A4,Decoy,0,-9.2846,-9.51,-4.37,-8.973700723511977
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1,C01455297_decoy,CP3A4,Decoy,0,-9.37492,-10.13,-3.95,-8.001453539818323
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1ccc(Br)s1,C03441688_decoy,CP3A4,Decoy,0,-8.5804,-7.49,-2.8,-7.140946963528904
CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N(CC)C1=S,C00636488_decoy,CP3A4,Decoy,0,-10.475,-8.71,-2.89,-8.47085159398555
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1sc2ccccc2c1Cl,C08778419_decoy,CP3A4,Decoy,0,-10.6445,-9.84,-2.46,-8.234626886372336
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S,C02253320_decoy,CP3A4,Decoy,0,-9.55011,-8.37,-3.09,-7.803703402868604
COc1cc2c(cc1OC)[C@@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[C@@H](c1ccc(SC)cc1)N(C)C2=O,C09936683_decoy,CP3A4,Decoy,0,-10.42,-8.73,-3.86,-9.495685312885564
CS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2c1,C10528948_decoy,CP3A4,Decoy,0,-9.53399,-9.81,-3.22,-9.254770082976773
CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)cc1,C12495234_decoy,CP3A4,Decoy,0,-10.3763,14.2,-2.1,1.7009605603862754
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCS/C3=N\CCc3ccccc3)ccc21,C12582324_decoy,CP3A4,Decoy,0,-9.72812,-10.72,-1.93,-12.21204592276936
Cc1nc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c2c(C)c(C)sc2n1,C12786986_decoy,CP3A4,Decoy,0,-9.76647,-9.14,-3.07,-7.692025938521357
Cc1cc(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1,C12604154_decoy,CP3A4,Decoy,0,-9.29342,-8.42,-3.04,-7.246841471880915
Cc1ccc(-c2csc3ncn(CC(=O)c4cc(C)n(C[C@H]5CCCO5)c4C)c(=O)c23)s1,C09684554_decoy,CP3A4,Decoy,0,-11.4996,-8.42,-3.48,-8.928417736679929
Cc1nc(C(=O)N2CCC(n3c([C@H]4CCCO4)nc4cc(C(F)(F)F)ccc43)CC2)cs1,C14998028_decoy,CP3A4,Decoy,0,-8.95871,-9.74,-4.18,-7.715260840367519
O=C(COc1ccc(Br)cc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1,C15039162_decoy,CP3A4,Decoy,0,-8.78813,-8.69,-4.23,-7.561471235554215
Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,C15431761_decoy,CP3A4,Decoy,0,-9.61105,-7.17,-4.54,-8.20752160072971
CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OS(C)(=O)=O,C16192830_decoy,CP3A4,Decoy,0,-9.01146,-7.65,-2.71,-7.41081256882961
CCN(C(=O)[C@@H](C)Sc1ncnc2scc(-c3ccccc3)c12)[C@@H]1CCS(=O)(=O)C1,C16774983_decoy,CP3A4,Decoy,0,-10.0536,-8.14,-2.72,-7.985681399220414
Cc1csc(SCc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)n1,C17051866_decoy,CP3A4,Decoy,0,-11.4721,-10.3,-1.89,-9.846120677892705
CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2sc3c(c2c1=O)CC[C@@H](C)C3,C20050115_decoy,CP3A4,Decoy,0,-9.72346,-9.45,-3.22,-10.258286863201777
O=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCC1,C20759983_decoy,CP3A4,Decoy,0,-9.59941,-10.8,-1.99,-9.434644278027232
O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,C21875856_decoy,CP3A4,Decoy,0,-9.66932,-9.98,-2.72,-8.390301370124096
Cc1ccc(-n2ccnc2SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cc1C,C22707472_decoy,CP3A4,Decoy,0,-9.26703,-10.02,-3.73,-8.455368649284011
COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cc(S(C)(=O)=O)ccc1Cl)CC2,C23996088_decoy,CP3A4,Decoy,0,-8.9502,19.82,-2.45,3.750238674124673
O=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1cc(Br)ccc1F,C25214547_decoy,CP3A4,Decoy,0,-9.54346,-1.67,-2.68,-4.522845037886049
O=C(COc1ccc(Br)cc1Cl)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1,C25402027_decoy,CP3A4,Decoy,0,-8.53625,-7.45,-2.88,-7.062371372845711
O=C(COc1ccc(Br)cc1Cl)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1,C25402036_decoy,CP3A4,Decoy,0,-8.75729,-7.31,-1.94,-6.9722605943678735
COc1ccc(Br)cc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1,C29289145_decoy,CP3A4,Decoy,0,-8.23919,-7.89,-2.26,-7.256969309410209
O=C(COc1ccc(F)cc1Br)N1CCN(C(=O)c2ccc(Br)o2)CC1,C32278911_decoy,CP3A4,Decoy,0,-9.30512,-7.94,-2.9,-8.252836830866967
O=S(=O)(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,C33476805_decoy,CP3A4,Decoy,0,-9.38471,-8.56,-2.96,-8.381103869307816
C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,C12795478_decoy,CP3A4,Decoy,0,-9.31554,-8.72,-2.65,-7.996850580795091
CCC1=C2C(=O)N=C(/C(=C\c3cc(Br)cs3)C(=O)N3CCOCC3)N=C2S[C@@H]1C,C39142638_decoy,CP3A4,Decoy,0,-9.79273,-8.48,-2.87,-8.231155097303207
CC(C)S(=O)(=O)[C@H]1CN(S(=O)(=O)Oc2ccccc2)[C@]2(CC[C@H](Br)C2)C1,C39508798_decoy,CP3A4,Decoy,0,-9.44101,-8.07,-3.72,-7.167965834251397
CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3C[C@@H](C)C[C@H](C)C3)cc21,C40450238_decoy,CP3A4,Decoy,0,-8.76963,-10.36,-4.96,-8.549057679235288
CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3C[C@H](C)C[C@@H](C)C3)cc21,C40450239_decoy,CP3A4,Decoy,0,-8.95574,-8.84,-1.86,-7.69133924501496
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1,C40812723_decoy,CP3A4,Decoy,0,-11.526,-12.04,-1.51,-9.83187895441102
CCOC(=O)CCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S,C40938029_decoy,CP3A4,Decoy,0,-10.2049,-8.02,-1.6,-7.500556384369677
O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Br,C11026513_decoy,CP3A4,Decoy,0,-9.29366,-8.5,-2.41,-9.067230828084025
O=Cc1cc(Br)ccc1OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1,C45616572_decoy,CP3A4,Decoy,0,-8.67556,-9.1,-2.57,-7.447584322938294
O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCc2sccc2C1,C14221896_decoy,CP3A4,Decoy,0,-9.53699,-9.43,-4.04,-8.612831240802162
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,C46671526_decoy,CP3A4,Decoy,0,-8.21589,0.72,-2.26,-3.0164540098542205
O=C1C[C@@H](Sc2ccccc2)C(=O)N1c1cccc(N2C(=O)C[C@@H](Sc3ccccc3)C2=O)c1,C01064261_decoy,CP3A4,Decoy,0,-10.0355,-9.61,-4.02,-9.578942216516284
C[C@@H](Sc1ncnc2cc(-c3ccc(F)cc3)sc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1,C27090903_decoy,CP3A4,Decoy,0,-9.70985,-9.74,-4.38,-8.179774738705067
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1,C32635137_decoy,CP3A4,Decoy,0,-9.29783,-8.5,-2.58,-7.872298872757701
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1,C32501591_decoy,CP3A4,Decoy,0,-8.88119,-9.42,-4.45,-8.365685554319363
CCOc1cc(/C=C(\C#N)C(=O)N2CCN(C)CC2)cc(I)c1OCC,C59677361_decoy,CP3A4,Decoy,0,-8.79123,-6.64,-4.11,-6.516517866272257
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C,C13680862_decoy1,CP3A4,Decoy,0,-9.04414,-7.64,,-7.42131659471093
C[C@H]1CN(C(=O)c2cccc(Br)c2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1,C09245303_decoy,CP3A4,Decoy,0,-8.3842,-8.81,-2.71,-7.608166212951505
COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21,C13680862_decoy2,CP3A4,Decoy,0,-9.49754,-8.23,,-8.333225628309117
CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CC(OCc4cccc(F)c4)C3)cc21,C64968772_decoy,CP3A4,Decoy,0,-8.99571,-9.93,-3.92,-8.00303245042356
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1,C32634555_decoy,CP3A4,Decoy,0,-10.0179,-8.58,-3.67,-7.762198372470761
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CCl)CC2,C05437362_decoy,CP3A4,Decoy,0,-9.05878,-8.98,-3.33,-7.761151694097415
O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccccc1,C00866165_decoy,CP3A4,Decoy,0,-8.99648,-8.54,-2.58,-8.034017261213544
Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1C,C00914307_decoy,CP3A4,Decoy,0,-9.55168,-9.04,-3.82,-9.066449595362208
CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(Br)c3)C(=O)NC2=S)cc1,C06508308_decoy,CP3A4,Decoy,0,-8.87755,-7.27,-2.71,-6.515728216675988
CC(C)CN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S,C01293781_decoy,CP3A4,Decoy,0,-9.28065,-9.54,-4.23,-7.850931519251648
O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1,C08833886_decoy,CP3A4,Decoy,0,-10.6203,-8.28,-4.33,-9.556141146598486
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)C[S@+]([O-])C3)cc1,C08919402_decoy,CP3A4,Decoy,0,-9.57095,-7.63,-3.73,-8.428822730201354
CCOc1ccc(N2C[C@@H](CNC(=O)c3ccccc3I)CC2=O)cc1,C08925645_decoy,CP3A4,Decoy,0,-8.55266,-9.01,-3.54,-7.193515680636905
O=C(/C=C/c1ccc(Br)s1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,C08938895_decoy,CP3A4,Decoy,0,-10.1712,-9.41,-2.24,-8.020625363319889
C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O,C09315844_decoy,CP3A4,Decoy,0,-10.1165,-8.53,-2.44,-8.724645435234834
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)NC1=S,C01154577_decoy,CP3A4,Decoy,0,-9.04989,-6.61,-3.4,-6.250266388517087
CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCN(C(C)=O)C2,C09639513_decoy,CP3A4,Decoy,0,-9.73929,-6.93,-3.57,-7.973619507719727
O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1cc(F)ccc1F,C09742284_decoy,CP3A4,Decoy,0,-9.65337,-8.84,-4.82,-7.9950281787616
Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc(I)c2)c(C)s1,C09841771_decoy,CP3A4,Decoy,0,-7.82994,-7.1,-3.37,-6.367286814965813
Cc1ccc(-n2ccnc2SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c(C)c1,C11424680_decoy,CP3A4,Decoy,0,-9.69983,-9.46,-3.0,-8.106843616833164
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1,C12347514_decoy,CP3A4,Decoy,0,-9.77516,-8.7,-5.1,-7.095174859278946
CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,C12503128_decoy,CP3A4,Decoy,0,-9.65988,-9.86,-1.01,-8.944504614763625
COc1cc([C@@H]2Nc3ccc(C(=O)N4CCCCCC4)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O,C14469259_decoy,CP3A4,Decoy,0,-10.6554,-9.94,-2.4,-8.885578520815475
CCOC(=O)c1c(NC(=O)c2nn(C)cc2I)sc2c1CCCC2,C01174969_decoy,CP3A4,Decoy,0,-9.14784,-7.0,-2.45,-7.544374875143443
C=CCn1cc(C[C@@H](C)NC(=O)[C@H]2CC(=O)OC23CCCC3)c2cc(Br)ccc21,C16888783_decoy,CP3A4,Decoy,0,-10.1004,-9.6,-3.03,-8.535285558378575
CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)c1,C19170767_decoy,CP3A4,Decoy,0,-11.5552,-8.57,-2.65,-8.564924569374728
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2,C14741693_decoy,CP3A4,Decoy,0,-11.4712,-11.49,-3.75,-10.181926691894509
CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cccc(Br)c3)s2)CC1=O,C20577061_decoy,CP3A4,Decoy,0,-10.0337,-9.4,-3.8,-8.418281390870902
Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)s1,C21768070_decoy,CP3A4,Decoy,0,-11.7244,5.84,-2.14,-2.568528232875876
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2,C21894523_decoy,CP3A4,Decoy,0,-10.4768,-9.98,-2.84,-9.104588996472716
Cc1cc(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)n2)c(C)s1,C25403488_decoy,CP3A4,Decoy,0,-10.548,-9.78,-4.01,-8.154346602193453
CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O,C25671085_decoy,CP3A4,Decoy,0,-10.695,-8.62,-3.15,-9.199600985486898
C=CCN1C[C@@H](C[C@H](C)NC(=O)[C@@H]2CC(=O)OC23CCCCC3)c2cc(Br)ccc21,C27691222_decoy,CP3A4,Decoy,0,-10.521,-8.8,-1.4,-9.030536017287115
CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2F)cc1,C32536079_decoy,CP3A4,Decoy,0,-9.56383,-10.09,-3.12,-8.843949797072538
Cn1c(SCC(=O)Nc2ccc(I)cn2)nnc1-c1ccccc1,C32691142_decoy,CP3A4,Decoy,0,-8.93864,-7.47,-3.19,-6.487325288449798
COc1ccc(CCN2C(=O)/C(=C\c3cc4ccccc4[nH]c3=O)SC2=S)cc1OC,C13766225_decoy,CP3A4,Decoy,0,-9.78916,-8.64,-3.06,-8.278212690377025
Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1,C12645559_decoy,CP3A4,Decoy,0,-10.9816,-8.75,-3.23,-13.655990862707528
O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1F,C38565432_decoy,CP3A4,Decoy,0,-9.15698,-8.69,-3.42,-7.790542099455429
Cc1ccc(N2C[C@@H](C(=O)NC[C@H](c3cccn3C)N3CCc4ccccc4C3)CC2=O)cc1,C38678538_decoy,CP3A4,Decoy,0,-9.68909,-10.42,-2.62,-8.817814353363751
CSc1c([C@H](CC=O)NC=O)ccc(Cc2ccccc2)c1S(=O)(=O)c1ccccc1,C39496420_decoy,CP3A4,Decoy,0,-9.20007,-9.93,-4.82,-9.349401598181158
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@@](O)(C(=O)CSC(=S)N4CCCC4)[C@]3(C)CC(=O)[C@@H]12,C43743647_decoy,CP3A4,Decoy,0,-12.2812,-10.54,-2.57,-10.41845727785856
O=C(CCN1CCSC1=O)Nc1nc(-c2ccc(I)cc2)cs1,C45501494_decoy,CP3A4,Decoy,0,-9.34928,-7.55,-4.56,-5.933223252902474
O=C(NC[C@H](c1ccc(Cl)cc1)N1CCc2sccc2C1)c1cnc2ccccn2c1=O,C46847578_decoy,CP3A4,Decoy,0,-10.718,-10.3,-3.59,-8.395073833307062
O=S(=O)(NC1(c2ccc(Br)cc2)CC1)c1ccc(S(=O)(=O)C(F)F)cc1,C48302169_decoy,CP3A4,Decoy,0,-8.91069,-10.27,-3.31,-9.392089849477676
[H]/N=C1C(=C\c2cn(CCOc3c(C)cccc3C)c3ccccc23)\C(=O)N=C2SC(C)=CN2\1,C13810836_decoy,CP3A4,Decoy,0,-9.91449,-10.61,-3.18,-8.589172444715972
O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1,C16315020_decoy,CP3A4,Decoy,0,-8.51188,-8.33,-3.35,-7.509451643621994
O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)cc1Br,C58914683_decoy,CP3A4,Decoy,0,-9.12714,-9.3,-4.17,-7.975952806307623
C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N(C)[C@@H](c1ccccc1)c1ccccn1,C59258063_decoy,CP3A4,Decoy,0,-8.17824,-8.3,-3.66,-7.456038436079879
O=C(CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O)Nc1cccc(F)c1,C01051861_decoy,CP3A4,Decoy,0,-8.94244,-8.94,-0.67,-7.3530678896853905
N#C[C@@H](C(=O)COc1ccc(Br)cc1Br)c1nc2ccccc2[nH]1,C59957933_decoy,CP3A4,Decoy,0,-8.0649,-8.67,-5.7,-7.177959674296176
C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,C15022951_decoy,CP3A4,Decoy,0,-8.77078,-10.36,-2.19,-7.152792084569817
CC1=N[C@H](SCC2=NC(=O)C3=C(C)[C@H](C(=O)Nc4ccc(C)cc4C)SC3=N2)SC1,C40017050_decoy,CP3A4,Decoy,0,-11.2972,-9.28,-4.13,-9.551149659340712
Cc1ccc([C@H]2CC(=O)N=C(SCC(=O)Nc3ccc(Br)cc3)[C@H]2C#N)s1,C64019612_decoy,CP3A4,Decoy,0,-10.9313,-9.56,-2.85,-9.011103667018492
Cc1cc(C)n(CC(=O)Nc2ccccc2F)c(=O)c1S(=O)(=O)c1ccc(Cl)s1,C35396840_decoy,CP3A4,Decoy,0,-8.1773,-9.39,-3.67,-7.319076266782647
CCOc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1,C04792940_decoy,CP3A4,Decoy,0,-9.73447,-10.2,-3.73,-9.45531631972702
C#CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccc(OC)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O,C03840799_decoy,CP3A4,Decoy,0,-10.3562,-8.59,-3.1,-8.182204751738423
O=C(COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)NCc1ccccc1,C00628730_decoy,CP3A4,Decoy,0,-9.70546,-11.99,-1.6,-9.513060848788804
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccc(Br)cc1,C02165703_decoy,CP3A4,Decoy,0,-10.3558,-8.87,-2.42,-8.48635745945396
Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1,C08441281_decoy,CP3A4,Decoy,0,-10.98,-11.78,-1.96,-10.51658091369349
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1,C08767684_decoy,CP3A4,Decoy,0,-10.7437,-12.01,-2.82,-10.092402450350544
Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)c12,C08788741_decoy,CP3A4,Decoy,0,-10.7709,-10.55,-2.69,-9.661528960738265
CC(/C=C1\SC(=S)N(CCCC(=O)NNS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1,C08820605_decoy,CP3A4,Decoy,0,-10.8564,-10.93,-3.56,-11.771478579261546
FC(F)(F)c1cccc(OCCON/C=N/C(=S)Nc2ccc(I)cn2)c1,C08857338_decoy,CP3A4,Decoy,0,-9.27839,-7.79,-2.91,-8.296060416471578
Cc1c(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)cccc1[N+](=O)[O-],C08835515_decoy,CP3A4,Decoy,0,-7.67344,-8.48,-2.5,-7.206267412939775
O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2,C09411398_decoy,CP3A4,Decoy,0,-11.0501,-8.7,-3.36,-10.758788096145128
O=C(Cc1csc(NC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)n1)Nc1ccc(Br)cc1,C09701055_decoy,CP3A4,Decoy,0,-10.3939,14.02,-3.82,1.2418716106685344
C#CCOc1c(Br)cc(/C=N/NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1OC,C10001135_decoy,CP3A4,Decoy,0,-9.57553,-9.39,-3.17,-8.947921930271473
COc1cc(Br)c(/C=N/NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1OC,C10001772_decoy,CP3A4,Decoy,0,-9.86685,-8.26,-2.77,-11.0624850063536
CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1,C12893438_decoy,CP3A4,Decoy,0,-11.5586,-9.77,-4.16,-8.773226087035146
C=CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)s1,C12894940_decoy,CP3A4,Decoy,0,-10.4195,-9.93,-4.43,-9.142102178371584
Cc1cc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)cc(C)c1O,C13139042_decoy,CP3A4,Decoy,0,-11.7895,-9.54,-2.53,-10.40210145858888
O=C(COc1c(Cl)cc(Cl)cc1Br)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1,C13616577_decoy,CP3A4,Decoy,0,-10.664,-8.59,-2.29,-8.442920331569843
CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C,C13955912_decoy,CP3A4,Decoy,0,-10.1291,-8.75,-3.33,-8.383385683529072
Cc1ccccc1O[C@@H](C)C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br,C13994162_decoy,CP3A4,Decoy,0,-9.40888,-8.45,-2.99,-7.564602351038911
CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1,C14108595_decoy,CP3A4,Decoy,0,-10.167,-9.07,-4.03,-8.367381614403449
CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)c(O)c(OC)c2)sc2c1CCCC2,C14150960_decoy,CP3A4,Decoy,0,-10.9472,-8.15,-2.03,-8.545096154904646
CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCC3)c2)cc1Br,C14568384_decoy,CP3A4,Decoy,0,-11.0556,-8.93,-3.37,-8.310522875162986
O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(OCCc2ccccc2)c(Br)c1,C14767042_decoy,CP3A4,Decoy,0,-8.58621,-8.89,-1.88,-7.591084626134335
COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1O,C15043865_decoy,CP3A4,Decoy,0,-9.78669,-9.58,-2.39,-8.366293064077967
CCc1c(C)sc2nc(SCC(=O)NCc3ccc(OC)cc3)n(-c3ccc(O)cc3C)c(=O)c12,C03438444_decoy,CP3A4,Decoy,0,-10.626,-9.21,-3.11,-10.212287108428017
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1O,C16478966_decoy,CP3A4,Decoy,0,-9.73551,-10.22,-3.58,-9.71624071398166
O=C(NCCc1nnc(NC(=O)c2cccc(Br)c2)s1)c1cccc(Br)c1,C17970337_decoy,CP3A4,Decoy,0,-10.0887,13.45,-3.47,1.4400781476675208
O=C(C[S@@+]([O-])CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccc(F)cc1,C19941268_decoy,CP3A4,Decoy,0,-9.40698,-9.12,-4.1,-9.377707449710067
Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3nc4ccc(Cl)cc4s3)cc2s1,C20285463_decoy,CP3A4,Decoy,0,-10.5939,-8.31,-2.66,-8.984503689186578
CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccccc1F,C20309270_decoy,CP3A4,Decoy,0,-10.3884,-8.91,-1.68,-8.878100224649474
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)ccc1OC(C)=O,C21232778_decoy,CP3A4,Decoy,0,-10.4991,-9.73,-4.04,-10.137118734692596
COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)cc1,C34990124_decoy,CP3A4,Decoy,0,-11.6875,-9.77,-2.62,-8.617474130271118
CC1=C(C(=O)N(C)C(C)C)[C@@H](c2ccc(F)cc2)N2C(/C=C(\[O-])NCC[NH+]3CCCC3)=CSC2=N1,C35698075_decoy,CP3A4,Decoy,0,-9.57795,-9.35,-3.48,-9.78560440561502
C/C=C\[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C(=O)c1ccc(O)cc1)c1ccccc1Cl,C36545070_decoy,CP3A4,Decoy,0,-9.56677,-10.03,-3.52,-8.815131481767855
CCCN(C(=O)Cc1ccccc1C)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36561491_decoy,CP3A4,Decoy,0,-8.8878,-9.88,-4.54,-8.994216108830349
CCCN(C(=O)C#Cc1ccccc1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,C36570422_decoy,CP3A4,Decoy,0,-7.70194,-10.31,-2.66,-9.20745223130282
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccc(O)cc2)N(C(=O)Cc2ccccc2C)C(C)(C)C)cc1,C36581114_decoy,CP3A4,Decoy,0,-9.87255,-11.25,-4.42,-11.06218491763216
COc1ccc(C(=O)N(Cc2ccc(C)o2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c2cccc(O)c2)cc1,C36595493_decoy,CP3A4,Decoy,0,-9.30755,-9.69,-3.01,-9.75453556151776
COc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccc(C)o2)C(=O)c2ccc(O)cc2)cc1,C36597365_decoy,CP3A4,Decoy,0,-10.3224,-10.42,-4.39,-10.93682353757832
CCCCN1C(=O)[C@H](C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)[C@H](O)c2ccccc21,C39022325_decoy,CP3A4,Decoy,0,-10.5593,-9.26,-3.13,-9.135196221279784
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)N[C@@H]3N=NC(O)=C23)ccc1OCc1ccccc1,C39359164_decoy,CP3A4,Decoy,0,-11.5264,-9.16,-0.96,-10.212668569080089
O=CC[C@H](NC=O)c1ccc(-c2ccccc2O)c(Br)c1S(=O)(=O)Oc1ccccc1,C39498532_decoy,CP3A4,Decoy,0,-9.47849,-9.06,-5.1,-9.182657856987849
CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1,C39836290_decoy,CP3A4,Decoy,0,-11.0247,14.69,-3.57,1.6426210305582225
CCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)c1,C39836370_decoy,CP3A4,Decoy,0,-10.7899,-8.62,-3.25,-8.450817254530634
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1,C39856797_decoy,CP3A4,Decoy,0,-9.0679,-10.94,-2.74,-7.6947951951117215
COc1ccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)cc1Cl,C58913576_decoy,CP3A4,Decoy,0,-10.1466,-9.58,-2.99,-7.554064390018341
CCOC(=O)c1cnc(SCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)nc1N,C02217652_decoy,CP3A4,Decoy,0,-9.15832,-8.55,-2.73,-7.923847650964111
CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O,C53364263_decoy,CP3A4,Decoy,0,-9.38646,-0.8,-5.07,-3.427829874083854
Cc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1,C62269837_decoy,CP3A4,Decoy,0,-10.5504,-10.22,-3.58,-11.76336072934978
CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(OC)c(OC)c3)N2)c1O,C53362987_decoy,CP3A4,Decoy,0,-10.0338,-8.86,-3.64,-8.151310236165592
COc1cccc(/C=C2\N=C(c3ccc(Br)o3)OC2=O)c1,C00430006_decoy,CP3A4,Decoy,0,-7.68631,-8.98,-3.55,-6.5023294245332135
CSc1nnc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CCCC3=O)s1,C01445949_decoy,CP3A4,Decoy,0,-8.33198,-8.32,-4.72,-6.441016955379959
COc1cc2c(cc1OC)CN1C(=S)N(c3ccccc3C)C(=O)[C@H]1C2,C04761308_decoy,CP3A4,Decoy,0,-7.41458,-7.59,-3.72,-5.55496691133179
CCC(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(C)cc1,C04815034_decoy,CP3A4,Decoy,0,-7.61054,-8.5,-2.94,-6.475029478263181
Cc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)C[C@H](C)CC3,C01326277_decoy,CP3A4,Decoy,0,-9.71868,-8.18,-3.62,-7.186040533883744
Cc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)C[C@@H](C)CC3,C01326276_decoy,CP3A4,Decoy,0,-9.67127,-8.08,-3.35,-7.344462138862461
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1,C00079869_decoy,CP3A4,Decoy,0,-7.9449,-7.66,-1.58,-6.100030113729406
O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCc2ccccc21,C04904425_decoy,CP3A4,Decoy,0,-8.67918,-9.77,-3.14,-7.610950063951006
C/C=C/c1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2,C05440930_decoy,CP3A4,Decoy,0,-7.60887,-9.6,-2.51,-7.039031012789666
O=C1/C(=C\c2ccc(-c3ccccc3)o2)SC(=S)N1N1CCOCC1,C07779648_decoy,CP3A4,Decoy,0,-8.57292,-8.17,-3.76,-6.028413593469542
Cc1cc2c(n1-c1ccc(S(=O)(=O)N(C)C)cc1)CC(C)(C)CC2=O,C08845934_decoy,CP3A4,Decoy,0,-8.04138,-8.34,-3.15,-8.117432430230284
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2nccs2)CC1,C12973751_decoy,CP3A4,Decoy,0,-9.69125,-7.54,-1.77,-6.248182654250311
Cc1sc2nc(SCC(=O)N3CCCC[C@H]3C)n(C)c(=O)c2c1C,C03526042_decoy,CP3A4,Decoy,0,-9.02662,-7.83,-2.89,-7.109841378095744
C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3sccc3c(=O)n2C)C1,C29864904_decoy,CP3A4,Decoy,0,-8.57393,-7.88,-1.81,-6.718383281675867
Cc1cc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)on1,C33086887_decoy,CP3A4,Decoy,0,-8.07113,-7.78,-3.09,-5.649951095486793
CCOc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12,C01055575_decoy,CP3A4,Decoy,0,-8.18093,-9.5,-1.85,-7.122509640687883
COc1ccc(S(=O)(=O)N2CCN3CCc4ccccc4[C@@H]3C2)cc1,C36125862_decoy,CP3A4,Decoy,0,-8.5149,-8.72,-1.19,-6.829751379113076
C=CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccccn1,C38715704_decoy,CP3A4,Decoy,0,-7.1239,-8.78,-4.74,-6.561557204533579
Cc1cc(S(=O)(=O)N2CCC3=C(C2)[C@H](C2CCC2)N=N3)c(C)s1,C39537764_decoy,CP3A4,Decoy,0,-8.7772,-8.94,-1.35,-6.851130507895866
CCN(C(=O)c1cnc2sccn2c1=O)C1C2CC3CC(C2)CC1C3,C40139153_decoy,CP3A4,Decoy,0,-9.44644,-7.56,-2.88,-7.32501963251746
N#C[C@@H](C(=O)c1cc(Cl)sc1Cl)c1nnc2n1CCCCC2,C41509361_decoy,CP3A4,Decoy,0,-9.16093,-8.31,-1.07,-6.79989177109319
C[C@H]1CCc2ccccc2N1S(=O)(=O)c1cccc(S(C)(=O)=O)c1,C44255119_decoy,CP3A4,Decoy,0,-8.52832,-8.54,-2.46,-7.117025239560926
O=C1C[C@@H](c2noc(-c3ccccc3F)n2)CN1[C@H]1CCc2ccccc21,C44430098_decoy,CP3A4,Decoy,0,-7.88366,-10.19,-3.87,-6.811135600799339
COc1ccc(Br)cc1S(=O)(=O)N1C[C@@H](C)OC(C)(C)C1,C44476475_decoy,CP3A4,Decoy,0,-7.72303,-7.88,-4.03,-5.93607448535731
CS(=O)(=O)O[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)cc1,C44602689_decoy,CP3A4,Decoy,0,-7.71078,-7.31,-3.02,-6.358340659544634
O=c1n(Cc2ccc(F)c(Br)c2)nnn1-c1cccs1,C48620637_decoy,CP3A4,Decoy,0,-7.13868,-8.25,-4.04,-4.702824825330608
C[C@@H]1CN(Cc2nc(-c3cc(Br)cs3)no2)C[C@H](C)O1,C48707106_decoy,CP3A4,Decoy,0,-9.19069,-6.1,-2.31,-5.493716032202097
Cn1c(-c2ccccc2F)nn(CN2CCO[C@H]3CCCC[C@@H]32)c1=S,C54545558_decoy,CP3A4,Decoy,0,-8.74262,-8.04,-3.89,-6.577249784606182
O=c1ccc2cc(S(=O)(=O)N3CCC[C@@H]3c3ccsc3)ccc2o1,C56063013_decoy,CP3A4,Decoy,0,-9.34874,-8.73,-1.56,-6.344584474811358
O=C(/C=C/c1c(F)cccc1F)N1CCC[C@H]1c1nnc2n1CCCCC2,C56458395_decoy,CP3A4,Decoy,0,-8.10335,-8.13,-5.18,-6.150327386353212
Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2ccsc2)C3)cc1,C56911660_decoy,CP3A4,Decoy,0,-7.9569,-8.37,-3.24,-7.238209756163512
Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CCl)C3)cc1C,C56913173_decoy,CP3A4,Decoy,0,-7.93785,-8.86,-2.18,-6.9906681878447765
Cc1csc(N2CCCN(S(=O)(=O)c3ccc(F)cc3C)CC2)n1,C57022677_decoy,CP3A4,Decoy,0,-9.99694,-7.27,-2.1,-8.041556538275316
C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1,C23918891_decoy,CP3A4,Decoy,0,-8.69675,4.39,-3.51,-1.696825658824917
CC(=O)N1c2ccc(S(=O)(=O)Oc3ccc(F)c(F)c3)cc2C[C@@H]1C,C58530197_decoy,CP3A4,Decoy,0,-8.12124,-9.08,-2.52,-7.600677966480203
O=C1C(=O)N(CN2CCc3sccc3C2)c2cc(N3CCCC3)ccc21,C42108812_decoy,CP3A4,Decoy,0,-8.39089,-10.28,-2.74,-7.281363220978797
O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=CC=CN21,C59475592_decoy,CP3A4,Decoy,0,-6.80465,-9.07,-4.18,-5.95166771823598
Cc1ccccc1-n1c(S[C@@H]2C[C@@H](C)OC2=O)nc2ccccc2c1=O,C60882523_decoy,CP3A4,Decoy,0,-7.83032,-9.66,-2.87,-6.866580684526716
Cc1nc(C(C)(C)C)sc1C(=O)N1CCCN(c2nccs2)CC1,C61430952_decoy,CP3A4,Decoy,0,-8.01923,-7.24,-1.91,-6.089012079178353
CC1(C)CC2=C3C(=O)N(CCc4ccccc4)C(=O)N=C3S[C@@H]2CO1,C63433642_decoy,CP3A4,Decoy,0,-8.1297,-8.71,-1.3,-7.298419968391219
Cn1c(=O)c2sccc2n2c(SCc3ccccc3F)nnc12,C35529197_decoy,CP3A4,Decoy,0,-7.71438,-9.44,-1.96,-6.128911624112728
Cc1csc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)n1,C64636441_decoy,CP3A4,Decoy,0,-8.912,-7.25,-2.88,-6.382287868692084
C[C@@H]1CCCCN1C(=O)CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1,C39756271_decoy,CP3A4,Decoy,0,-9.21836,-8.29,-1.61,-7.391052604952127
Cc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4o3)C2=O)c(F)c1,C40375611_decoy,CP3A4,Decoy,0,-8.05059,-8.47,-4.71,-6.43506211585758
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F,C36638599_decoy,CP3A4,Decoy,0,-8.02488,-8.25,-2.82,-7.111890868946711
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C,C05338813_decoy,CP3A4,Decoy,0,-7.38012,-7.18,-4.59,-6.317710887003138
Cc1ccc(C(=O)N2CCN(Cn3c4c(sc3=O)CCCC4)CC2)s1,C66077154_decoy,CP3A4,Decoy,0,-9.14789,-8.16,-1.55,-7.644770240381812
Cc1nc(S(=O)(=O)N2CCc3sccc3[C@H]2c2ccccc2)cn1C,C66095744_decoy,CP3A4,Decoy,0,-9.17469,-8.61,-1.52,-7.269777028653362
Cc1nn(-c2ccccc2)c2sc(C(=O)N(C)C3(C#N)CCC3)cc12,C66336919_decoy,CP3A4,Decoy,0,-5.25004,-8.37,-3.97,-5.377438316187882
CCN(C(=O)c1sc2ncn(C)c(=O)c2c1C)[C@@H]1CCCC[C@H]1C,C66415914_decoy,CP3A4,Decoy,0,-7.27772,-7.81,-2.01,-6.7006081815758565
Cc1c(N2C(=O)/C(=C\c3ccco3)SC2=S)c(=O)n(-c2ccccc2)n1C,C05171684_decoy,CP3A4,Decoy,0,-8.32997,-9.58,-3.29,-9.969903078682895
CN(C)c1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(C)(=O)=O)C2)C3)cc1,C03841891_decoy,CP3A4,Decoy,0,-8.10858,-8.15,-4.58,-6.610196412685525
Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)c(C)s1,C01080797_decoy,CP3A4,Decoy,0,-8.72515,-8.75,-2.68,-7.447529475713057
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)c1nnc2n1CCCCC2,C08220920_decoy,CP3A4,Decoy,0,-8.12852,-9.2,-4.09,-6.687992044345982
C[C@]1(N2C(=O)O[C@@H](c3ccccc3)C2=O)C(=O)N2CCS[C@@]21c1ccccc1,C01707504_decoy,CP3A4,Decoy,0,-7.30078,-9.79,-3.85,-7.163613000841947
Cc1ccccc1N1C(=O)CN(C(=O)c2c(-c3ccccc3)noc2C)C[C@H]1C,C11784188_decoy,CP3A4,Decoy,0,-8.07611,-8.96,-1.27,-8.796806561574803
CC(C)(C)C1=NN(CC(=O)N2CCSCC2)C(=O)c2cc3sccc3n2C1,C12145894_decoy,CP3A4,Decoy,0,-10.1334,-8.72,-2.7,-7.435744864243075
Cc1cc2occ(CC(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)c2cc1C,C12813858_decoy,CP3A4,Decoy,0,-7.55216,-9.49,-2.58,-7.804438390533047
CC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccn3)C(=O)[C@@H]12,C13214560_decoy,CP3A4,Decoy,0,-8.77337,-9.07,-3.55,-2.352315698605779
CN(C)/C=N/c1nc(-c2ccc(Br)cc2)c(C#N)c(C#N)c1C#N,C04053746_decoy,CP3A4,Decoy,0,-8.30396,-7.15,-4.89,-6.987685800983456
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2ccccc21,C13627325_decoy,CP3A4,Decoy,0,-8.42936,-9.11,-1.92,-7.502158769532696
O=c1c2ccsc2ncn1Cc1nnc(-c2ccc(Br)cc2)o1,C14115215_decoy,CP3A4,Decoy,0,-8.39234,-7.68,-1.55,-5.497331643820284
Cc1cc(C(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)nn1C,C15001042_decoy,CP3A4,Decoy,0,-8.65534,-10.47,-2.91,-8.982118361079415
Cc1occc1C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1,C18013585_decoy,CP3A4,Decoy,0,-8.27147,-9.4,-3.55,-7.572687576195043
O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,C18018432_decoy,CP3A4,Decoy,0,-9.42587,-10.63,-2.94,-9.755190726936911
O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2nnc(-c3cccc(Cl)c3)o2)C1,C20177736_decoy,CP3A4,Decoy,0,-9.30897,-9.96,-4.35,-6.819445798079606
Cc1nn(C(=O)c2c(F)cccc2F)c(C)c1S(=O)(=O)N1CCC(C)CC1,C20604562_decoy,CP3A4,Decoy,0,-8.19726,-9.68,-2.45,-7.02291280286221
Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1c1nc2ccccc2s1,C21700635_decoy,CP3A4,Decoy,0,-7.8886,-8.31,-3.02,-6.7394661632629225
Cc1cc(C)n2c(n1)nc(=S)n2CN1CCC[C@H]1c1nc2ccccc2s1,C27498639_decoy,CP3A4,Decoy,0,-9.64313,-9.85,-1.27,-7.439365806957208
O=C(Cn1nc(Br)nc1Br)c1cc2ccccc2oc1=O,C32683837_decoy,CP3A4,Decoy,0,-7.23621,-7.76,-3.5,-5.958099419632993
CC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2I)CCO1,C35247379_decoy,CP3A4,Decoy,0,-6.63016,-6.11,-1.42,-5.396883776441123
CSc1ccc(N2C[C@@H](c3nc4ccccc4c4nc(C)nn34)CC2=O)cc1,C36398047_decoy,CP3A4,Decoy,0,-8.73425,-8.53,-3.83,-6.424593608027636
CSc1ccc2nc(N3CCN(C(=O)c4c(C)cnn4C)CC3)sc2c1,C38506564_decoy,CP3A4,Decoy,0,-9.81007,-7.43,-1.35,-8.529084217708107
O=C(c1cc2ccccc2oc1=O)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1,C38731354_decoy,CP3A4,Decoy,0,-8.62241,-9.15,-2.82,-7.412326978403541
CN(c1ccccc1)c1nc([C@]2(C)C[C@]3(CC(C)(C)OC3=O)C(=O)O2)cs1,C32498149_decoy,CP3A4,Decoy,0,-8.73019,-8.74,-1.24,-6.800375099916209
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(C)(=O)=O)sc2cc(F)cc(F)c21,C44360746_decoy,CP3A4,Decoy,0,-9.13314,-8.27,-4.95,-7.41197572251826
O=C1C[C@@H](c2noc(-c3ccc(Br)o3)n2)CN1c1ccccc1F,C44419712_decoy,CP3A4,Decoy,0,-8.03794,-9.8,-2.94,-6.023820690409588
O=C1C[C@H](c2noc(-c3ccc(Br)o3)n2)CN1c1cc(F)cc(F)c1,C44421269_decoy,CP3A4,Decoy,0,-8.60903,-11.11,-2.29,-6.380694634525865
O=C(C1c2ccccc2Oc2ccccc21)N1CCN(S(=O)(=O)C2CC2)CC1,C44456698_decoy,CP3A4,Decoy,0,-8.6331,-8.31,-1.8,-6.631518199698382
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@H]12,C49604879_decoy,CP3A4,Decoy,0,-9.47805,-10.24,-1.51,-7.901099202737055
Cc1cc(Br)ccc1C(=O)N(C)S(=O)(=O)c1c(C)noc1C,C51561772_decoy,CP3A4,Decoy,0,-6.66261,-8.24,-2.13,-6.121451304796924
N#C/C(=C/c1cccc2c1OCCO2)C(=O)N1CCN(c2ccccc2F)CC1,C54802029_decoy,CP3A4,Decoy,0,-8.40256,-9.86,-1.42,-7.491777600217515
Cc1sc2nc(CN3CCOCC3)nc(N3C[C@@H](C)O[C@@H](C)C3)c2c1C,C16046942_decoy,CP3A4,Decoy,0,-9.5061,-7.9,-1.8,-6.679452104955532
O=c1oc(-c2cccs2)nn1Cc1cc2c(cc1Br)OCCO2,C14350063_decoy,CP3A4,Decoy,0,-8.25242,-8.77,-3.45,-5.875189461909421
CC(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1,C17836630_decoy,CP3A4,Decoy,0,-9.19615,-9.01,-2.3,-7.370762720316956
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3C[C@@H]12,C61997754_decoy,CP3A4,Decoy,0,-9.72114,-9.95,-1.56,-7.235588239102449
Cc1ccc(C(=O)N2CCC(=O)c3cc(F)ccc32)cc1S(=O)(=O)N(C)C,C62546759_decoy,CP3A4,Decoy,0,-7.54255,-8.15,-2.67,-6.652906429765577
Cc1cccc2c1N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CCC2=O,C62547735_decoy,CP3A4,Decoy,0,-8.20745,-9.25,-2.94,-6.942827256636334
O=C(C1=NC=C(S(=O)(=O)N2CCCCCCC2)C1)N1CCCCCCC1,C63081589_decoy,CP3A4,Decoy,0,-8.33695,-9.44,-3.04,-7.482906998751371
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@@H]2C(C)=O,C08991451_decoy,CP3A4,Decoy,0,-8.97218,-8.6,-1.87,-6.801613274726772
O=S(=O)(c1cccc(F)c1)N1CCCN(c2nc3cccnc3s2)CC1,C35514920_decoy,CP3A4,Decoy,0,-8.58495,-8.37,-3.67,-6.747339155330812
CC1=C(S(=O)(=O)N2CCC(C)CC2)[C@H](C)C(C(=O)N2CCCCCC2)=N1,C64864130_decoy,CP3A4,Decoy,0,-8.60199,-8.34,-1.1,-6.920947234514971
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1,C32507705_decoy,CP3A4,Decoy,0,-8.71223,-7.2,-3.35,-7.045222783556885
CC1=NN(c2ccc(C(=O)N3CCCN(c4nc(C)cs4)CC3)cc2)CC1,C55760342_decoy,CP3A4,Decoy,0,-8.86052,-3.55,-3.38,-3.7794883015911576
CC(C)(C)C(=O)N1CCCN(C(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1,C66728124_decoy,CP3A4,Decoy,0,-8.34617,-9.48,-1.61,-7.440727889552519
C[C@H]1CN(S(=O)(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)C[C@H](C)O1,C66933554_decoy,CP3A4,Decoy,0,-8.40157,-9.49,-1.65,-6.844369630599035
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCO[C@@H](c2ccc(F)c(F)c2)C1,C66934263_decoy,CP3A4,Decoy,0,-8.49976,-9.7,-1.72,-7.019037582346968
Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3CC=C(c4ccccc4)CC3)c12,C31111306_decoy,CP3A4,Decoy,0,-9.07901,-9.85,-2.16,-7.842398842725117
Cc1csc(N2CCCN(C(=O)C(=O)N(C)c3cccc(C)c3C)CC2)n1,C67439778_decoy,CP3A4,Decoy,0,-8.41889,-8.08,-2.8,-7.31262079688871
Cc1oc(C(=O)N2CCC[C@@H]3C[C@@H](C)CC[C@@H]32)cc1S(=O)(=O)N1CCCC1,C67518754_decoy,CP3A4,Decoy,0,-8.63481,-9.2,-1.8,-7.5553119434738205
COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c1OC,C01306906_decoy,CP3A4,Decoy,0,-8.71949,-9.0,-2.51,-7.516449620726859
O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N[C@H]1CCS(=O)(=O)C1,C05242780_decoy,CP3A4,Decoy,0,-6.46522,-10.45,-2.98,-7.557476143073883
CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc4ccccc4c3)sc2c1,C02647363_decoy,CP3A4,Decoy,0,-8.81045,-10.02,-1.67,-7.186826663876169
CN(C(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1,C06739157_decoy,CP3A4,Decoy,0,-9.26242,-8.93,-3.49,-7.101483773884691
O=C(COc1cccc(F)c1)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2,C07214322_decoy,CP3A4,Decoy,0,-8.98779,-9.68,-2.68,-7.9523091782376945
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(F)c(F)c(F)cc3s2)c1,C03332642_decoy,CP3A4,Decoy,0,-9.70911,28.35,-3.46,5.714723867926685
Cc1ccc(-n2nc3c(c2NC(=O)[C@H]2CC(=O)N(c4ccc(F)cc4)C2)CSC3)cc1,C08909914_decoy,CP3A4,Decoy,0,-9.13369,-11.24,-3.83,-8.666677932616718
O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCCS3)NCc1ccccc1,C09129847_decoy,CP3A4,Decoy,0,-8.66671,-10.19,-1.9,-8.119725890687635
CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1,C10253133_decoy,CP3A4,Decoy,0,-8.20735,-9.39,-3.17,-7.340348101296556
CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(c4ccccc4F)CC3)sc2c1,C10343080_decoy,CP3A4,Decoy,0,-9.74549,-8.56,-3.11,-7.813114301329143
Cc1ccc(-c2csc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)n2)s1,C11512736_decoy,CP3A4,Decoy,0,-9.6222,-8.37,-1.52,-7.218881646658114
Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cn2ncc3ccccc32)cc1,C12198249_decoy,CP3A4,Decoy,0,-8.89061,-9.59,-3.61,-8.666807155727087
C/C(=N/NC(=O)[C@@]1(C)CC1(Br)Br)c1ccc([N+](=O)[O-])cc1,C12378915_decoy,CP3A4,Decoy,0,-7.31369,-6.83,-2.35,-6.110697784973529
Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3F)CC2)cc1,C12898052_decoy,CP3A4,Decoy,0,-9.00121,-8.44,-4.34,-9.245973789617938
CCCn1c2ccccc2c2cnn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c21,C06900047_decoy,CP3A4,Decoy,0,-8.36736,-11.72,-3.77,-8.445673647594587
CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O,C15722700_decoy,CP3A4,Decoy,0,-8.21414,-9.24,-3.78,-7.339984961211782
Cc1ccc(Br)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,C18707118_decoy,CP3A4,Decoy,0,-8.0521,-9.09,-3.09,-7.367786426900274
O=C(C[C@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1ccccc1Cl,C18992462_decoy,CP3A4,Decoy,0,-8.59448,-9.74,-4.77,-9.531370094901773
O=C(CS(=O)(=O)c1cccc2nsnc12)Nc1ccccc1Br,C20155278_decoy,CP3A4,Decoy,0,-8.05354,-8.04,-3.09,-6.790705184057587
O=C(Nc1nnc(C2CCCCC2)s1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1,C20627816_decoy,CP3A4,Decoy,0,-9.61552,-0.24,-2.34,-3.805444455582079
Cc1ccc(-n2c(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n[nH]c2=S)cc1,C20848997_decoy,CP3A4,Decoy,0,-7.51157,-9.17,-3.56,-7.056027527289551
Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c(C)n1C,C20989948_decoy,CP3A4,Decoy,0,-8.86411,-9.99,-4.55,-8.71120074381196
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc(OC)c1OC,C21226650_decoy,CP3A4,Decoy,0,-8.83815,-8.44,-3.53,-7.642881458248303
Cc1ccc2c(c1)[C@H](NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)CC(C)(C)O2,C22363417_decoy,CP3A4,Decoy,0,-7.81073,-9.42,-3.26,-7.6918059275050386
C[C@@H]1CCc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)sc2C1,C22699731_decoy,CP3A4,Decoy,0,-9.22326,-8.72,-2.23,-6.907993593906071
N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)N[C@H]1CCS(=O)(=O)C1,C26966695_decoy,CP3A4,Decoy,0,-9.33669,-8.39,-2.25,-8.823477060384588
Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)cc1,C27062069_decoy,CP3A4,Decoy,0,-9.17628,8.93,-2.85,-0.0984505073157071
Cc1ccc(N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)CC2=O)c(F)c1,C32284136_decoy,CP3A4,Decoy,0,-8.38947,-10.05,-2.71,-7.606054499106514
Cc1ccc(S(=O)(=O)c2ccc(CN3C(=O)N[C@]4(CCSC4)C3=O)cc2)cc1,C32319705_decoy,CP3A4,Decoy,0,-9.08801,-9.18,-2.49,-8.988987424467618
O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccccc1N1CCCC1=O,C32493487_decoy,CP3A4,Decoy,0,-9.34915,-8.45,-3.17,-7.987655143808702
C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccnn1Cc1ccc(Br)cc1)CS2,C32744757_decoy,CP3A4,Decoy,0,-7.80133,-8.27,-0.8,-7.17892992225057
O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccccc1Br,C33277256_decoy,CP3A4,Decoy,0,-7.64045,-9.21,-2.21,-7.933200454056417
CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C(C)(C)C)s2)[C@H]1c1ccccc1,C36359861_decoy,CP3A4,Decoy,0,-8.4112,-10.83,-2.41,-7.7725555008173535
CCOc1ccc2ccccc2c1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2,C38804674_decoy,CP3A4,Decoy,0,-8.23259,-8.95,-3.86,-7.718054987171043
CCc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1,C17837433_decoy,CP3A4,Decoy,0,-8.72462,-8.98,-3.24,-7.842115019604673
CC1=C2C(=O)N=C(CN3CCC[C@H](C)C3)N=C2S[C@@H]1C(=O)Nc1ccc(C)cc1C,C39431252_decoy,CP3A4,Decoy,0,-10.3598,-9.07,-4.51,-8.03444216314712
Cc1cc(NC(=O)CN(C)C(=O)c2cc(Br)c(Br)s2)no1,C46843878_decoy,CP3A4,Decoy,0,-8.50167,-7.8,-2.93,-7.774375126386126
O=C(Nc1cccc2ccc(-n3cccc3)nc12)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1,C49415688_decoy,CP3A4,Decoy,0,-7.72311,-10.55,-3.57,-7.31236474068411
Cc1ccc(-c2csc3nc(CSc4nnc(C)n4C4CC4)[nH]c(=O)c23)s1,C06934777_decoy,CP3A4,Decoy,0,-10.4502,-8.8,-3.69,-8.931411655621984
CC1CCN(c2ccc(NC(=O)C3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)CC1,C12554771_decoy,CP3A4,Decoy,0,-10.3349,5.41,-2.41,-2.0902009091936025
Cc1ccsc1CNC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,C26176351_decoy,CP3A4,Decoy,0,-8.98605,-8.75,-3.18,-7.764870909449293
C[C@@H]1N[C@]2(C(=O)N(CCCCl)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12,C14943550_decoy,CP3A4,Decoy,0,-8.70569,-10.84,-2.69,-8.534774291331777
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,C15972844_decoy,CP3A4,Decoy,0,-11.4331,-9.44,-2.3,-8.698403813167895
Cc1cccc(NC(=O)[C@@H](C)SCC2=NC(=O)C3=C4CCCC[C@H]4SC3=N2)n1,C39789777_decoy,CP3A4,Decoy,0,-10.9064,-9.41,-2.69,-7.268197759044453
Cc1cc(C)c(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)c(C)c1,C35533136_decoy,CP3A4,Decoy,0,-9.5845,-8.86,-3.44,-7.074691497368334
COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(C#N)cc2)cc1,C64799284_decoy,CP3A4,Decoy,0,-9.83504,-8.4,-2.15,-7.213474566954899
O=C(N[C@H]1CCCc2ccccc21)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1,C64928449_decoy,CP3A4,Decoy,0,-8.54194,-10.03,-3.07,-7.222648824977417
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCN4C(=O)C3CC3)C2)c(C)c1,C65195503_decoy,CP3A4,Decoy,0,-9.01271,-10.17,-3.37,-7.671767097964243
CS(=O)(=O)N1CCc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc21,C65210463_decoy,CP3A4,Decoy,0,-10.1826,-9.52,-3.86,-8.903534219250671
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C,C65740720_decoy,CP3A4,Decoy,0,-8.78326,-8.78,-1.27,-8.876855401806134
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](O)c1ccccc1,C04355429_decoy,CP3A4,Decoy,0,-10.197,-8.95,-2.27,-9.034439574377965
Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1,C02911375_decoy,CP3A4,Decoy,0,-11.2449,-5.76,-3.77,-8.191027565956144
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2,C01214417_decoy,CP3A4,Decoy,0,-10.0764,-9.58,-3.32,-9.028509649548456
O=C(N/N=C/c1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,C03204977_decoy,CP3A4,Decoy,0,-9.34738,-9.57,-4.9,-7.955108735950295
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccc(O)cc1O,C08759625_decoy,CP3A4,Decoy,0,-10.0694,-9.29,-4.97,-8.185465762943394
COc1ccc(/C=C2\C[C@H](C)CC3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC,C09076048_decoy,CP3A4,Decoy,0,-10.088,-7.76,-1.79,-7.674311850781122
C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O,C03594500_decoy,CP3A4,Decoy,0,-8.36761,-10.17,-2.16,-9.35652652592725
Cc1c(Cl)cccc1NC(=O)CNC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3,C09586044_decoy,CP3A4,Decoy,0,-11.1898,-8.5,-1.65,-9.48414127877612
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC,C01076862_decoy,CP3A4,Decoy,0,-9.88635,-9.84,-4.92,-8.243436804932381
Cc1c(CC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,C13625272_decoy,CP3A4,Decoy,0,-10.5649,-11.48,-5.66,-10.530786684190552
Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)o1,C13838877_decoy,CP3A4,Decoy,0,-8.55397,-11.37,-2.25,-8.325566348408268
COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)c1OC,C14166046_decoy,CP3A4,Decoy,0,-10.0701,-11.03,-1.31,-10.586368812303528
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2c(c1)OCCO2,C14275382_decoy,CP3A4,Decoy,0,-10.9814,-8.92,-2.33,-7.816060476705001
CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1,C14275767_decoy,CP3A4,Decoy,0,-10.4565,-6.93,-3.59,-6.738641407577481
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OC)c(O)c1)N2,C14456943_decoy,CP3A4,Decoy,0,-10.329,-10.66,-3.48,-9.261253780463962
Cc1cc(C(=O)C[C@H]2S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C2=O)ccc1Cl,C15054993_decoy,CP3A4,Decoy,0,-10.1235,-10.55,-3.03,-8.474095181071341
O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F,C02720865_decoy,CP3A4,Decoy,0,-9.19431,-10.05,-4.01,-8.177829942121843
NS(=O)(=O)c1ccc(N2N=C(c3ccc(OC(F)F)cc3)C[C@H]2c2ccc(F)cc2)cc1,C20414189_decoy,CP3A4,Decoy,0,-9.40644,2.42,-3.76,-2.523735582731673
CCOc1ccccc1[C@H]1Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[C@@H]2C=CC[C@@H]12,C20720979_decoy,CP3A4,Decoy,0,-10.6179,-10.15,-4.49,-9.087904573676534
O=C(N/N=C/c1ccccc1F)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1,C20785065_decoy,CP3A4,Decoy,0,-9.82333,-9.78,-3.34,-8.313610731769677
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(Cl)c1O,C21226563_decoy,CP3A4,Decoy,0,-11.7038,-9.4,-2.87,-8.778176695145484
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1,C24646844_decoy,CP3A4,Decoy,0,-9.63496,-11.17,-5.55,-9.99329794372119
Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1,C24831441_decoy,CP3A4,Decoy,0,-11.0648,-9.97,-2.94,-9.31027799879996
CCc1ccccc1NC(=O)CSC1=NN(C)C=C(Oc2ccc(Br)cc2)N1,C28536597_decoy,CP3A4,Decoy,0,-9.17234,-9.78,-3.13,-9.065008571302693
CCOc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(Br)c1O,C30937433_decoy,CP3A4,Decoy,0,-9.23898,-9.31,-2.22,-8.057958654002636
COc1ccccc1-c1nc(CSc2nnc(-c3ccccc3Br)n2N)cs1,C31644607_decoy,CP3A4,Decoy,0,-8.83758,-10.11,-2.42,-7.842757851379521
Cc1cc(C)c(S(=O)(=O)Nc2ccc(Sc3ccc(C(=O)NC(C)C)cn3)cc2)c(C)c1,C33138339_decoy,CP3A4,Decoy,0,-10.4173,-9.4,-2.33,-11.475608324634402
COC(=O)c1ccc(N[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)cc1,C33635569_decoy,CP3A4,Decoy,0,-8.82299,-11.37,-3.3,-8.206844934456544
COc1ccccc1NC(=O)N1C[C@@H](C(=O)N[C@@H](C)c2ccccc2)C[C@H](c2ccccc2)C1,C34710368_decoy,CP3A4,Decoy,0,-9.79621,-11.94,-3.14,-9.612722564169871
O=c1[nH]c(CSc2nc(-c3ccc(Br)cc3)c[nH]2)nc2scc(-c3ccco3)c12,C24105975_decoy,CP3A4,Decoy,0,-10.6695,-8.7,-2.68,-7.629325593893921
O=S(=O)(Oc1ccccc1)[C@H]1CN(c2ccccc2O)[C@]2(CC[C@H](c3ccccc3O)C2)C1,C39503766_decoy,CP3A4,Decoy,0,-9.47751,-10.19,-3.76,-8.176703935101184
O=C(Cc1coc2ccc3ccccc3c12)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2,C39882944_decoy,CP3A4,Decoy,0,-10.2393,-4.56,-1.54,-4.812583360169402
Cc1ccccc1[C@H](OC[C@H](O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1,C39978404_decoy,CP3A4,Decoy,0,-10.2697,-10.47,-3.51,-8.921905424216073
CC1=N[C@@H]2C=CC([C@H]3NN=C(SCC(=O)Nc4c(C)cccc4C)N3c3ccccc3)=CC2=C1C,C39978657_decoy,CP3A4,Decoy,0,-11.0765,-8.47,-2.26,-8.639767978996037
Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)c(C)c2cc1Cl,C40038211_decoy,CP3A4,Decoy,0,-10.0315,-9.9,-4.23,-10.200620692670611
Cc1ccc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccccc3Cl)nc3ccccc32)c(C)c1,C40298169_decoy,CP3A4,Decoy,0,-8.8092,-11.75,-3.56,-9.586530309276728
COC(=O)c1c(NC(=O)N/N=C/c2cccc(I)c2)sc2c1CCCC2,C40844734_decoy,CP3A4,Decoy,0,-10.194,-7.84,-2.46,-7.704313618915983
C[C@H](NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccc2c(c1)NC(=O)CO2,C46619745_decoy,CP3A4,Decoy,0,-10.03,-10.31,-3.93,-7.486741142788337
CCc1cccc2c(C(=O)[C@@H](Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3)c[nH]c12,C57406002_decoy,CP3A4,Decoy,0,-8.08975,-12.67,-3.16,-8.989434734977745
COc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)cc1OC,C58846552_decoy,CP3A4,Decoy,0,-11.0143,7.51,-2.89,-1.2730172640447814
CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(OC)c4)cc3[C@H]3C=CC[C@H]32)cc1,C58848794_decoy,CP3A4,Decoy,0,-10.6909,-10.39,-2.35,-9.590889464668324
COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c(OC)c1,C58849236_decoy,CP3A4,Decoy,0,-10.998,-9.39,-1.95,-9.215830387628358
C[C@@H](Sc1nc(-c2ccco2)cc(C(F)(F)F)n1)C(=O)Nc1cc(Br)ccc1O,C58965937_decoy,CP3A4,Decoy,0,-7.84996,-9.38,-3.0,-7.286337946775252
Nn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccc(Br)cc1,C59265044_decoy,CP3A4,Decoy,0,-10.1015,-8.96,-2.39,-9.179095843664271
N#C/C(=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl,C59336638_decoy,CP3A4,Decoy,0,-8.13785,-10.65,-3.52,-8.09701498047483
O=C(CNc1cccc(N2CCCC2=O)c1)N/N=C/c1ccc2ccc3cccc4ccc1c2c34,C59507443_decoy,CP3A4,Decoy,0,-10.0789,-11.15,-3.01,-9.368014395676656
COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1-c1ccc(CO)o1,C20144824_decoy,CP3A4,Decoy,0,-8.93803,-8.41,-3.74,-7.460474536174053
CC(C)c1ccc([C@H](NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)C(C)C)cc1,C60154394_decoy,CP3A4,Decoy,0,-8.90876,-11.69,-3.34,-7.446369216737349
Cc1ccc(C(=O)Nc2nc(-c3sc(NC(=O)c4ccccc4Cl)nc3C)cs2)cc1,C62049598_decoy,CP3A4,Decoy,0,-10.4495,7.97,-4.03,-0.915724965550421
N#CC1=C(N)OC2=NN=C(c3ccc(F)cc3)[C@H]2[C@@H]1c1ccc(OCc2ccccc2F)cc1,C00970228_decoy,CP3A4,Decoy,0,-9.9189,-9.71,-2.87,-8.61541482174628
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1,C04292851_decoy,CP3A4,Decoy,0,-9.2002,-3.07,-3.98,-4.907780046389756
Cc1csc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)n1,C08629320_decoy,CP3A4,Decoy,0,-9.9137,-10.13,-2.12,-8.404074209895205
O=C(Nc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1,C00657907_decoy,CP3A4,Decoy,0,-7.25026,-9.43,-3.91,-7.833591183630958
C[C@@]1(CCc2ccc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)cc2)NC(=O)NC1=O,C08750648_decoy,CP3A4,Decoy,0,-10.0332,-9.48,-2.57,-8.522940764557928
Cc1ccc(NC(=O)c2sc3ncn([C@H](C)C(=O)Nc4ccccc4C)c(=O)c3c2C)c(C)c1,C01980572_decoy,CP3A4,Decoy,0,-10.2388,-10.38,-2.54,-8.974173920919092
Cc1ccc(NC(=O)c2sc3ncn([C@@H](C)C(=O)Nc4ccccc4Cl)c(=O)c3c2C)c(C)c1,C08893669_decoy,CP3A4,Decoy,0,-10.1165,-10.09,-1.67,-10.645835086227285
O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NNC(=O)c1ccccc1,C03369960_decoy,CP3A4,Decoy,0,-10.2792,-10.34,-2.79,-8.21073405155532
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccco1,C09663611_decoy,CP3A4,Decoy,0,-9.84212,-9.31,-2.99,-8.29566442575363
Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n(-c2ccccc2)n1,C09884902_decoy,CP3A4,Decoy,0,-10.7986,-10.35,-4.04,-8.518594964935378
Cc1cc(C)cc(-n2c(SCC(=O)NNC(=O)c3ccccc3)nc3ccccc3c2=O)c1,C10368262_decoy,CP3A4,Decoy,0,-9.02743,-10.65,-3.98,-8.810172387718763
O=C(CNC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)Nc1ccccc1Br,C10996335_decoy,CP3A4,Decoy,0,-10.0414,-8.59,-3.82,-9.102441414165217
O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,C10427475_decoy,CP3A4,Decoy,0,-10.6102,-11.05,-3.47,-8.586686140108661
Cc1c(C#N)c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n(-c2ccccc2)c1C,C11329590_decoy,CP3A4,Decoy,0,-11.2142,-11.4,-3.25,-10.263639666623847
O=C(CCC1CCCC1)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1,C11855225_decoy,CP3A4,Decoy,0,-10.2879,-10.34,-1.83,-10.105040900757729
CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1,C11855595_decoy,CP3A4,Decoy,0,-8.36025,-9.84,-4.01,-10.18093210954157
O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCC2)C(c1ccccc1)c1ccccc1,C11855808_decoy,CP3A4,Decoy,0,-10.2939,-11.27,-4.67,-10.825348951773378
C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(=O)NC1CC1,C12469064_decoy,CP3A4,Decoy,0,-10.5684,-9.44,-4.16,-7.8856602403381695
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(Oc2ccccc2Cl)cc1,C12881209_decoy,CP3A4,Decoy,0,-10.3924,-10.02,-3.86,-8.574545851533625
O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1)c1cccc(Br)c1,C09057737_decoy,CP3A4,Decoy,0,-7.83939,-9.86,-2.85,-7.462948804388854
CCOc1ccc(NC(=O)c2cccc3c2N[C@@H](c2cc([N+](=O)[O-])ccc2Cl)[C@@H]2CC=C[C@H]32)cc1,C14473091_decoy,CP3A4,Decoy,0,-8.91523,-10.49,-1.82,-7.695645113661208
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3,C14718024_decoy,CP3A4,Decoy,0,-10.3413,-10.46,-4.15,-8.482323198485805
O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1,C01745245_decoy,CP3A4,Decoy,0,-9.37923,-10.37,-4.41,-9.362928802638455
Cc1c(Cl)cccc1Nc1nnc(SCC(=O)Nc2ccccc2S(C)(=O)=O)s1,C16323885_decoy,CP3A4,Decoy,0,-10.4044,-8.29,-2.91,-9.645739271010688
Cc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)n2N)cc1,C18478987_decoy,CP3A4,Decoy,0,-7.76606,-9.65,-4.61,-6.910555474234572
CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1CCOC,C02962950_decoy,CP3A4,Decoy,0,-9.3839,-8.45,-1.79,-7.834654971691646
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2,C20704721_decoy,CP3A4,Decoy,0,-8.52963,-9.24,-1.13,-7.5181996477327155
NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1,C20806535_decoy,CP3A4,Decoy,0,-8.56813,-10.63,-3.94,-8.56952292096298
COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc12,C22024795_decoy,CP3A4,Decoy,0,-10.0604,-8.86,-4.49,-7.854272480085611
CCc1nnsc1C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Br)cc2)c1,C24350687_decoy,CP3A4,Decoy,0,-9.8244,-8.19,-1.57,-8.284711379272307
CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@H](C)C(=O)Nc2ccc(C)cc2C)c1=O,C33318001_decoy,CP3A4,Decoy,0,-8.15465,-10.71,-4.14,-8.870210188433088
CC[C@H](c1nc2ccccc2c(=O)[nH]1)N(Cc1ccco1)C(=O)Nc1ccc(Br)cc1,C35026720_decoy,CP3A4,Decoy,0,-8.38925,-10.66,-4.21,-9.575112880617926
CCc1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1,C36025954_decoy,CP3A4,Decoy,0,-9.61014,-10.33,-2.38,-12.376020689487293
CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2O[C@@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)/C=C/c1ccccc1,C35454811_decoy,CP3A4,Decoy,0,-6.67032,-10.55,-3.38,-8.267891639782999
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H](C)Oc4ccc(C(C)C)cc4)ccc32)o1,C38659366_decoy,CP3A4,Decoy,0,-10.0499,-10.21,-2.78,-8.52757220771287
N#CC1=C(N)O[C@@H]2N=NC(CSc3nc(-c4ccccc4)ccc3C#N)=C2[C@@H]1c1ccc(F)cc1,C39315359_decoy,CP3A4,Decoy,0,-10.7204,-10.03,-2.96,-9.341845919455771
O=C(C[C@H]1S/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)NC1=O)Nc1ccc(Cl)cc1,C39856851_decoy,CP3A4,Decoy,0,-7.28254,-9.41,-2.65,-6.561651858717132
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1ccc(Oc3ccc(F)cc3)cc1)C2=O,C09587012_decoy,CP3A4,Decoy,0,-9.14175,-10.1,-1.5,-8.638218363135074
Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c21,C40823399_decoy,CP3A4,Decoy,0,-8.78547,-10.48,-4.37,-7.53323426056457
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)NC(=O)c1ccccc1,C08629191_decoy,CP3A4,Decoy,0,-7.66116,-6.43,-3.77,-4.474415308852008
NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12,C45253858_decoy,CP3A4,Decoy,0,-8.23932,-9.92,-2.96,-8.242338587850718
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2)C1,C45778239_decoy,CP3A4,Decoy,0,-11.7328,-10.89,-4.08,-9.723155378103774
CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1,C51318497_decoy,CP3A4,Decoy,0,-10.083,-9.63,-2.21,-10.67163287326398
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1,C16114960_decoy,CP3A4,Decoy,0,-11.2858,8.23,-4.03,-1.0403835221204694
O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2nsnc2c1,C57315689_decoy,CP3A4,Decoy,0,-9.76116,-10.24,-3.47,-7.398887981973401
O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(Br)ccc1Cl,C22707847_decoy,CP3A4,Decoy,0,-9.53295,-8.05,-4.35,-6.877521923250755
C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,C17272409_decoy,CP3A4,Decoy,0,-10.5909,-9.32,-1.78,-9.919557294762791
Cc1ccc2nc(NC(=O)CC3(CC4=NS(=O)(=O)c5ccccc5N4)CCCC3)sc2c1,C20618417_decoy,CP3A4,Decoy,0,-9.9154,-10.72,-1.27,-8.269447365143302
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1,C14866524_decoy,CP3A4,Decoy,0,-10.4075,-9.06,-4.36,-7.902703270357945
COc1cc([C@@H]2C(C#N)=C(N)OC3=NN=C(CSc4ccc(C)cc4)[C@H]32)ccc1OC(C)C,C00660155_decoy,CP3A4,Decoy,0,-9.92732,-9.93,-3.17,-9.276936863052166
Cc1cc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n(Cc3ccco3)c(=O)c2[nH]1,C67236552_decoy,CP3A4,Decoy,0,-8.41787,-10.09,-2.61,-8.105621644429055
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[NH+]1CCC(Cc2ccccc2)CC1,C06149383_decoy,CP3A4,Decoy,0,-9.72638,-10.12,-2.71,-9.704175574796835
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[NH+]3CCN(c4ccc(OC)cc4)CC3)cc2c1,C06077758_decoy,CP3A4,Decoy,0,-10.041,-10.62,-4.71,-10.67658190471675
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)[NH+]1CCN(c2cccc(C)c2C)CC1,C06077775_decoy,CP3A4,Decoy,0,-10.0623,-9.12,-2.6,-8.285473739087937
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1,C06197882_decoy,CP3A4,Decoy,0,-9.84467,-11.07,-3.98,-9.498099188912295
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4nc5ccccc5s4)CC3)cc2c1,C06197907_decoy,CP3A4,Decoy,0,-9.83404,21.58,-2.89,4.168760878781391
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)[NH+](CCc3ccccc3)Cc3ccccc3)cc2c1,C06198160_decoy,CP3A4,Decoy,0,-9.56931,-11.94,-5.11,-10.690606885717209
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1,C06135302_decoy,CP3A4,Decoy,0,-9.579,-7.3,-5.02,-7.206329846893322
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCN(c4cc(C)ccc4C)CC3)cc2c1,C06135313_decoy,CP3A4,Decoy,0,-11.2275,-12.37,-3.29,-10.53330803667638
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCN(c4cc(C)ccc4C)CC3)cc2c1,C06135370_decoy,CP3A4,Decoy,0,-11.9031,-11.31,-4.07,-11.798426035816505
COc1ccc(N2CC[NH+]([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1,C06136651_decoy,CP3A4,Decoy,0,-10.5118,-11.17,-3.92,-9.701676528837895
CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3c2cc(-c3ccccc3Br)nc(C)n2)cc1,C08623167_decoy,CP3A4,Decoy,0,-10.5459,-10.48,-2.67,-8.84717255412847
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)c1,C08635352_decoy,CP3A4,Decoy,0,-11.0094,-9.6,-3.73,-9.07276801221282
CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1,C08819045_decoy,CP3A4,Decoy,0,-10.5603,-9.07,-4.21,-8.324543160931416
CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,C09211053_decoy,CP3A4,Decoy,0,-11.1534,-10.22,-2.9,-10.107685844355265
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C,C09391511_decoy,CP3A4,Decoy,0,-10.5096,6.46,-4.18,-1.7279617912035663
Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[NH+]2CCC[C@H](C)C2)cc1C,C09836216_decoy,CP3A4,Decoy,0,-9.39026,-10.2,-3.49,-9.091817002259171
Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCC[NH+]2CCC[C@H](C)C2)cc1C,C03619976_decoy,CP3A4,Decoy,0,-10.5454,-9.99,-2.34,-8.463053223989027
COc1ccc(S(=O)(=O)NCC[NH+]2CCN(S(=O)(=O)c3ccc(OC)c(C)c3C)CC2)c(C)c1C,C09972510_decoy,CP3A4,Decoy,0,-9.86385,-8.8,-3.17,-9.048293796960714
COc1ccccc1N1CC[NH+]([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,C06193765_decoy,CP3A4,Decoy,0,-11.2226,-11.15,-4.02,-10.309860879802867
COc1ccccc1N1CC[NH+]([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1,C13023323_decoy,CP3A4,Decoy,0,-10.0703,-11.24,-4.25,-9.963208756831438
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2cc1OC,C06195831_decoy,CP3A4,Decoy,0,-11.1726,-9.61,-3.88,-9.566494920094032
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC,C06239464_decoy,CP3A4,Decoy,0,-10.9481,-11.05,-1.83,-9.90672441138454
CC[C@H](c1nnnn1C1CCCCC1)[NH+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,C13064409_decoy,CP3A4,Decoy,0,-9.18631,6.29,-1.6,-1.1815586195286991
Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccccc3Cl)c(=O)[nH]c2c1,C06409795_decoy,CP3A4,Decoy,0,-9.65829,-11.2,-3.49,-9.966983117782508
CCOc1ccc2[nH]c(=O)c(C[NH+](CCc3cccc(C)c3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1,C13495956_decoy,CP3A4,Decoy,0,-10.5194,-10.44,-2.38,-10.560969646673753
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O,C13495970_decoy,CP3A4,Decoy,0,-9.85343,-9.68,-2.57,-9.96847301630078
CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CC[NH+]1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,C13815401_decoy,CP3A4,Decoy,0,-10.3721,-8.77,-2.08,-9.443710552716167
Cc1ccc(C)c(N2CC[NH+]([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1,C06195787_decoy,CP3A4,Decoy,0,-10.3473,-10.8,-2.95,-9.759503665558134
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1,C06408959_decoy,CP3A4,Decoy,0,-10.3967,-11.05,-1.78,-10.144443364340798
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3ccc(F)cc3)Cc3ccco3)cc2c1,C06408749_decoy,CP3A4,Decoy,0,-10.2459,-10.37,-1.88,-10.119522066523212
COc1ccc(OC)c(NC(=O)c2c(NC(=O)C[NH+]3CCC[C@@H](C)C3)sc3c2CC[C@H](C(C)(C)C)C3)c1,C15945908_decoy,CP3A4,Decoy,0,-10.8514,-9.49,-3.9,-9.465272552808706
CCC(C)(C)n1nnnc1[C@@H](C(C)C)[NH+](Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,C13498828_decoy,CP3A4,Decoy,0,-10.5219,-10.4,-3.45,-9.431233933828011
CC[NH+](CC)CCCNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3,C20393739_decoy,CP3A4,Decoy,0,-10.4149,-7.95,-1.77,-7.872296134291481
CN1CCCc2cc(CNC(=O)c3ccc(CN4CC[NH+](C56CC7CC(CC(C7)C5)C6)CC4)[nH]c3=O)ccc21,C20777990_decoy,CP3A4,Decoy,0,-12.1505,-7.82,-3.7,-9.82911829668372
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC,C00719920_decoy,CP3A4,Decoy,0,-11.2803,-10.48,-1.74,-8.943737436013741
Cc1ccc(NC(=O)Cn2c(N3CC[NH+](Cc4cc(C)ccc4C)CC3)nc3sc(C)c(C)c3c2=O)cc1,C34748544_decoy,CP3A4,Decoy,0,-11.5135,-11.11,-4.48,-9.658583126448905
CCSc1nc(N2CC[NH+](CC(=O)Nc3ccc(OC)cc3)CC2)c2c3c(sc2n1)COC(C)(C)C3,C34749957_decoy,CP3A4,Decoy,0,-11.9239,-10.21,-1.53,-9.1560883142353
CCc1ccccc1-n1c([C@H](C)N(CC[NH+](C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O,C34759230_decoy,CP3A4,Decoy,0,-8.92883,-9.99,-2.61,-8.495822185981936
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Oc2ccccc2)cc1,C20101165_decoy,CP3A4,Decoy,0,-10.8004,-10.85,-3.81,-9.719194767959689
Cc1ccccc1OC[C@@H](O)C[NH+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1,C36249731_decoy,CP3A4,Decoy,0,-10.6442,-10.4,-4.93,-9.280991581852312
Cn1nc(-c2ccccc2)c(C[NH+](Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1ccc(F)cc1,C36307481_decoy,CP3A4,Decoy,0,-10.4313,-10.22,-2.2,-10.402039621612069
CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,C12526626_decoy,CP3A4,Decoy,0,-10.8113,-9.96,-3.65,-9.629306496858131
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1,C38784302_decoy,CP3A4,Decoy,0,-9.78076,-10.29,-2.71,-9.614705332746112
CCOC(=O)[C@H](CC(C)C)N1CC[C@@]2(CCC[NH+]2CC(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O,C39266316_decoy,CP3A4,Decoy,0,-10.1737,-10.88,-3.98,-9.101921924825865
CCOC(=O)C1=C(C[NH+]2CCCN(C(=O)c3ccc(C)cc3)CC2)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1,C40392127_decoy,CP3A4,Decoy,0,-10.3781,-9.45,-2.53,-9.164385803419943
CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC[NH+]4CCCC4)cs3)cc2[C@@H]1c1ccc(C)cc1,C40416314_decoy,CP3A4,Decoy,0,-11.397,-9.15,-3.07,-8.705006693345416
COc1ccc(OC)c([C@@H](CNC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)[NH+]2CCCCC2)c1,C40988880_decoy,CP3A4,Decoy,0,-10.9581,-9.8,-3.75,-9.675454746306858
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc4c5c(c3)CCC(=O)N5CCC4)[NH+]3CCCCC3)ccc21,C49508692_decoy,CP3A4,Decoy,0,-10.8117,-10.96,-3.7,-8.552229686843386
Cc1cc(C)cc(OCCn2cc(/C=C3/C(=[NH2+])N4N=C(C5CCCCC5)SC4=NC3=O)c3ccccc32)c1,C27546804_decoy,CP3A4,Decoy,0,-11.11,-10.98,-4.33,-11.935422228727422
CCCOc1ccc([C@H]2CN3C(=O)CN(CCCCCO)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OCC,C63374923_decoy,CP3A4,Decoy,0,-11.5822,-9.11,-1.87,-9.575585009720363
COc1ccc(/C(N/C(S)=N/c2ccc(C)cc2)=[NH+]\CS(=O)(=O)c2ccc(C)cc2)cc1,C06489795_decoy,CP3A4,Decoy,0,-10.3186,-11.42,-2.41,-10.153614894229994
COc1ccc(-c2nc(CC(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCCC3)cs2)cc1,C08726977_decoy,CP3A4,Decoy,0,-8.57225,-9.41,-3.93,-8.307027917746703
COc1ccc(OC)c(NC(=O)C[NH+](C)Cc2ccc(-c3ccc(Br)cc3)o2)c1,C08727915_decoy,CP3A4,Decoy,0,-7.94163,-7.74,-2.47,-7.501389400047479
CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1C,C08799164_decoy,CP3A4,Decoy,0,-9.79379,-9.75,-4.45,-8.39273882157717
CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3cc(C)ccc3C)nc1=O)CCCC2,C09324973_decoy,CP3A4,Decoy,0,-10.0909,-9.01,-2.81,-8.293770837798347
COCC[NH+](CCOC)Cc1c(O)ccc2c1O/C(=C\c1c(Cl)cccc1Cl)C2=O,C09356812_decoy,CP3A4,Decoy,0,-8.57133,-8.14,-3.09,-8.56181706789344
COc1cc(OC)c(C2=CC[NH+](CC(=O)N[C@H](C)c3ccc(C)c(C)c3)CC2)c(OC)c1,C11062697_decoy,CP3A4,Decoy,0,-9.53803,-9.09,-3.36,-10.180571064858356
COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)[NH+]2CCCC2)cc1,C12693217_decoy,CP3A4,Decoy,0,-10.1527,-9.46,-3.82,-8.892641553208247
CCC(CC)[C@@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)[NH+](C)C,C12564176_decoy,CP3A4,Decoy,0,-8.48696,-7.93,-3.89,-7.397742523526529
CCOc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1,C08801660_decoy,CP3A4,Decoy,0,-9.45599,-8.57,-4.7,-8.283479763790105
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1,C09122744_decoy,CP3A4,Decoy,0,-6.95791,-9.74,-2.39,-7.151255090538502
COC(=O)c1sc2nc(C[NH+](C)C(C)C)ccc2c1NC(=O)/C=C/c1ccc(F)cc1,C14986561_decoy,CP3A4,Decoy,0,-8.87429,-8.33,-4.89,-7.819074928922983
CC(C)[NH+](CCCNC(=O)c1cnn2c3c(cnc12)CCCCCC3)Cc1ccccc1,C15723655_decoy,CP3A4,Decoy,0,-8.57864,-9.33,-3.06,-9.42230454193113
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1,C08986125_decoy,CP3A4,Decoy,0,-9.52855,-9.69,-3.02,-8.513055040478852
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1,C09329390_decoy,CP3A4,Decoy,0,-9.17413,-9.78,-2.32,-9.079332089290409
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1,C09042757_decoy,CP3A4,Decoy,0,-8.93527,-8.46,-3.79,-8.194652946365423
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1,C09065561_decoy,CP3A4,Decoy,0,-9.02411,-9.74,-5.14,-9.137163263761677
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1,C09271623_decoy,CP3A4,Decoy,0,-9.00511,-7.98,-2.53,-7.474887071421304
CCOCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1,C21159719_decoy,CP3A4,Decoy,0,-9.28403,-8.86,-1.88,-8.1682549774305
Clc1ccccc1COc1ccccc1C[NH2+]CCSc1nnnn1-c1ccccc1,C22107736_decoy,CP3A4,Decoy,0,-8.89059,-8.61,-2.67,-8.582790484289434
CCn1c2ccccc2c2cc(C[NH2+]CCCSc3nnnn3-c3ccccc3)ccc21,C22108349_decoy,CP3A4,Decoy,0,-10.316,-9.9,-2.3,-12.195041645635964
CC[NH+]1CCN(c2ccccc2NC(=O)Cc2csc(COc3ccc(C)cc3)n2)CC1,C26857353_decoy,CP3A4,Decoy,0,-8.96004,-9.26,-4.51,-9.08248054317015
O=C(NCCCSC1CCCCC1)[C@@H]1CCC[NH+](Cc2nc(-c3cccs3)no2)C1,C31057597_decoy,CP3A4,Decoy,0,-11.3048,-7.62,-4.55,-9.489290257940182
CCNc1ccc(C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-],C33605633_decoy,CP3A4,Decoy,0,-8.93658,-3.38,-3.1,-4.771646698271926
C[NH+](C)CCNC(=O)c1ccc(CSc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc1,C36045145_decoy,CP3A4,Decoy,0,-9.63651,-8.87,-3.99,-7.675062439449179
Cc1ccccc1OC[C@@H](O)C[NH+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C1CC1,C36249837_decoy,CP3A4,Decoy,0,-9.36087,-9.13,-2.63,-8.808544587279199
Cc1cccc(Oc2c(C[NH+](C[C@H]3CCCO3)C[C@H](O)C(C)C)c(-c3ccccc3)nn2C)c1,C36306515_decoy,CP3A4,Decoy,0,-8.99503,-9.48,-4.35,-8.890382115264758
CCOC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2c1CC[NH+](CC)C2,C36628712_decoy,CP3A4,Decoy,0,-9.79074,-8.03,-2.31,-8.022249330639667
COC(=O)c1c(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)sc2c1CCCC2,C23256279_decoy,CP3A4,Decoy,0,-10.6421,-8.78,-2.15,-7.488661597488192
CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,C09746287_decoy,CP3A4,Decoy,0,-9.74985,-8.73,-3.44,-8.435462046863025
CCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)COc3cc(C)ccc3C(C)C)ccc21,C08606712_decoy,CP3A4,Decoy,0,-8.89941,-9.12,-2.75,-10.942494873133716
CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,C09747179_decoy,CP3A4,Decoy,0,-11.0793,-8.87,-4.03,-10.16272813629715
CC(C)[NH+](CCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21)Cc1ccccc1,C09406262_decoy,CP3A4,Decoy,0,-8.74144,-9.47,-3.41,-8.163312741037451
CCCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@H](CC)[NH+](C)C,C03551420_decoy,CP3A4,Decoy,0,-8.20179,-7.45,-2.71,-6.962530091384869
CCCCOC(=O)C1=C2CCCC[C@@H]2S[C@H]1NC(=O)/C(C#N)=C/C1=c2ccccc2=[NH+]C1,C39926709_decoy,CP3A4,Decoy,0,-10.0603,-9.31,-3.03,-9.531840370927476
Cc1cccc(COc2ccccc2C[NH2+]CCSc2nnnn2-c2ccccc2)c1,C40731474_decoy,CP3A4,Decoy,0,-7.98129,-8.66,-3.29,-6.800217371542657
Cn1nnnc1SCC[NH2+]Cc1c(OCc2c(F)cccc2Cl)ccc2ccccc12,C40744737_decoy,CP3A4,Decoy,0,-8.56835,-5.18,-2.63,-4.677784382660808
Cc1cccc(COc2ccc(Br)cc2C[NH2+]CCSc2nnnn2C)c1,C40744777_decoy,CP3A4,Decoy,0,-8.94499,-8.65,-1.99,-7.2570706885463165
Cc1ccc(CSc2ncc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c(Cl)n2)cc1,C40985800_decoy,CP3A4,Decoy,0,-9.70659,-9.08,-3.91,-9.047951581745822
COc1ccc([C@@H](CNC(=O)CCc2ncc(-c3ccc(C)cc3)o2)[NH+]2CCCC2)cc1,C41020886_decoy,CP3A4,Decoy,0,-8.69524,-9.88,-1.88,-8.063702552936668
COc1ccccc1-c1cc([C@H]2CN3CC[C@@H]2C[C@@H]3C[NH2+]Cc2ccc(N(C)C)cc2)n(C)n1,C43525845_decoy,CP3A4,Decoy,0,-9.30465,-9.67,-3.09,-7.550269118767297
CCC(CC)C(=O)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1,C43528067_decoy,CP3A4,Decoy,0,-10.568,-8.25,-3.68,-8.300731964562079
C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(COc2ccccc2Cl)N1C1CC1,C39944137_decoy,CP3A4,Decoy,0,-9.16705,-9.46,-2.84,-8.754042779114014
Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCC3=c4ccccc4=[NH+]C3)cc12,C63270843_decoy,CP3A4,Decoy,0,-8.65013,-10.01,-2.81,-8.189118030847546
CC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)NCCC1=c2cc(OC(F)(F)F)ccc2=[NH+][C@@H]1C,C63514806_decoy,CP3A4,Decoy,0,-8.92697,-9.66,-3.31,-8.680546268591609
COc1ccc2c(c1)=C(CCNC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)[C@H](C)[NH+]=2,C63515429_decoy,CP3A4,Decoy,0,-8.19146,-8.5,-2.29,-8.917809944574412
COc1ccc2c(c1)=[NH+][C@@H](C(=O)NCc1cccc(OC)c1OC)C=2Sc1ccccc1,C63531058_decoy,CP3A4,Decoy,0,-8.85662,-9.27,-2.29,-7.425169231138494
COC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl,C63743108_decoy,CP3A4,Decoy,0,-8.62332,-8.25,-4.15,-8.271795798662975
COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl,C63743109_decoy,CP3A4,Decoy,0,-8.66941,-7.98,-4.98,-7.243084383504033
COc1cc(NC(=O)CC2=c3ccccc3=[NH+][C@H]2Sc2ccccc2F)cc(OC)c1OC,C63743309_decoy,CP3A4,Decoy,0,-9.96919,-10.08,-3.51,-9.185684728985088
COc1ccc(CC[NH+]2CN=C(SCc3c(C)c(C)c(C)c(C)c3C)NC2)cc1OC,C04480747_decoy,CP3A4,Decoy,0,-9.40601,-8.73,-2.6,-6.71405044926617
CCOC(=O)C1(c2ccccc2)CC[NH+](C[C@@H](O)COc2cc(C)ccc2C(C)C)CC1,C05179445_decoy,CP3A4,Decoy,0,-9.7556,-9.5,-4.01,-8.853056252719059
Cc1ccc(N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1,C02208446_decoy,CP3A4,Decoy,0,-9.02968,-9.12,-3.53,-8.91808685850245
O=S(=O)(c1ccccc1)N(C[C@@H](O)C[NH+](C1CCCCC1)C1CCCCC1)c1ccccc1,C09075378_decoy,CP3A4,Decoy,0,-9.58565,-9.67,-1.91,-8.932141980309135
CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccc3ccccc23)[NH+]2CCCC2)cc1C,C10508121_decoy,CP3A4,Decoy,0,-8.60303,-8.75,-2.2,-8.254173564955035
COc1ccc(NC(=O)[C@@H]2CC23CC[NH+](CC[C@@H](C)c2ccc(C)o2)CC3)cc1Cl,C11782816_decoy,CP3A4,Decoy,0,-8.29459,-9.45,-2.48,-7.175938621670223
Fc1ccc2cc(C[NH2+]Cc3cn4ccsc4n3)c(OCc3ccccc3Cl)nc2c1,C11789415_decoy,CP3A4,Decoy,0,-9.3682,-10.14,-3.49,-8.23173996121253
COc1ccc(NC(=O)[C@H]2CC23CC[NH+](C/C=C/c2ccc(N(C)C)cc2)CC3)cc1Cl,C12211068_decoy,CP3A4,Decoy,0,-9.84612,-9.04,-1.62,-8.719740663009318
CCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CCc1nc(-c2ccccc2)cs1)C3,C14981954_decoy,CP3A4,Decoy,0,-11.4852,-9.63,-4.09,-10.479394058231795
CCOCCC[NH2+][C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1,C14987908_decoy,CP3A4,Decoy,0,-10.6224,-9.02,-3.71,-9.26588255591522
COc1ccc(C(=O)N[C@H](OC[C@H]2CCC[NH+]3CCCC[C@@H]23)C(Cl)(Cl)Cl)cc1,C16041380_decoy,CP3A4,Decoy,0,-9.23042,-8.81,-1.86,-8.4681109536437
CC[NH+](CC)CCCn1c(-c2ccc(COc3ccc(Cl)cc3Cl)cc2)n[nH]c1=S,C20028653_decoy,CP3A4,Decoy,0,-10.3225,-8.05,-2.66,-8.182427136426174
CCCC[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2ccc(C)cc2)Sc2ccccc21,C20726561_decoy,CP3A4,Decoy,0,-9.33932,-8.65,-4.24,-8.092645452358516
O=C(Nc1cccc(F)c1)N(CC1CC1)C1CC[NH+](Cc2ccccc2OC(F)F)CC1,C24878202_decoy,CP3A4,Decoy,0,-7.70148,-8.67,-4.0,-7.296053079194465
CC[C@@H](NC(=O)CC(C)C)[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccc(C)cc1,C35673913_decoy,CP3A4,Decoy,0,-9.41836,-10.51,-1.71,-9.324882800986474
COCC[NH+](Cc1ccc(C)o1)Cc1ccc(C(O)(c2ccccc2C)c2ccccc2C)o1,C35745196_decoy,CP3A4,Decoy,0,-8.66363,-9.84,-2.44,-8.889429746262175
Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1C[NH+](CC1CC1)C[C@H](O)C(C)C,C35777162_decoy,CP3A4,Decoy,0,-10.3966,-10.04,-3.27,-9.334471059919895
CCC[C@H](O)C[NH+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1,C35777560_decoy,CP3A4,Decoy,0,-8.9837,-8.1,-2.87,-8.482716059864718
CCC[NH+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C[C@H](O)C(C)C,C35789358_decoy,CP3A4,Decoy,0,-8.43672,-8.38,-3.27,-8.028289069245165
CCCCCCNC(=O)c1ccc(C[NH+]2CCn3cccc3[C@@H]2c2ccc(F)cc2F)o1,C35846230_decoy,CP3A4,Decoy,0,-9.56816,-9.19,-3.42,-8.8694341637163
C[C@H](NC(=O)c1coc(C[NH+](Cc2ccc(F)cc2)Cc2ccccc2F)n1)c1ccccc1,C36068671_decoy,CP3A4,Decoy,0,-9.89806,-9.51,-4.06,-8.833205410343544
C[C@@H](NC(=O)c1coc(C[NH+](Cc2cccc(F)c2)[C@@H](C)c2ccccc2)n1)c1ccccc1,C36073499_decoy,CP3A4,Decoy,0,-7.10776,-10.81,-2.51,-7.820440431416229
Cc1ccccc1OC[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2C)=NO1,C36145920_decoy,CP3A4,Decoy,0,-9.44689,-10.63,-3.97,-9.55023135753552
Cc1ccc(C2=NO[C@H](C[NH+](Cc3cccc(Cl)c3)C[C@H](O)COCc3ccccc3)C2)cc1,C36146048_decoy,CP3A4,Decoy,0,-10.0493,-9.7,-2.36,-9.094222978949434
O[C@H](COCc1ccccc1)C[NH+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1,C36146405_decoy,CP3A4,Decoy,0,-9.1447,-10.71,-3.02,-8.97776111056084
CCC[NH+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H](O)CC,C36304182_decoy,CP3A4,Decoy,0,-8.91864,-7.86,-2.41,-8.622531733040725
C=CCC[C@@H](O)C[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C,C36306780_decoy,CP3A4,Decoy,0,-9.29469,-7.94,-2.63,-8.657965267790042
C=CCC[C@H](O)C[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C,C36306782_decoy,CP3A4,Decoy,0,-9.0801,-8.67,-4.29,-8.612726923691469
CC[C@H](C)C[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](C)O,C36309418_decoy,CP3A4,Decoy,0,-10.3182,-8.25,-2.66,-9.037385459378129
COc1ccc([C@@H](CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)[NH+]2CCCCC2)cc1,C32969138_decoy,CP3A4,Decoy,0,-9.21423,-9.38,-1.99,-8.147524324273649
CCc1cc([C@H](c2ccc(Cl)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccco2)s1,C38546532_decoy,CP3A4,Decoy,0,-9.93408,-8.13,-2.53,-8.95196524161397
COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H](c1cccc2ccccc12)[NH+]1CCCC1,C38621771_decoy,CP3A4,Decoy,0,-8.84713,-4.84,-2.23,-4.460606444798414
CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1,C38670499_decoy,CP3A4,Decoy,0,-10.169,-9.95,-2.57,-8.768266644762411
COc1ccc(C2=C(C)N=[NH+][C@@H]2c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC,C38676277_decoy,CP3A4,Decoy,0,-9.50863,-9.91,-3.92,-9.07492536253031
COc1ccccc1OC1=CN=[NH+][C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1O,C38766322_decoy,CP3A4,Decoy,0,-9.77061,-8.7,-2.49,-7.406324675131161
COc1cccc(OC2=CN=[NH+][C@@H]2c2ccc(OCc3c(F)cccc3Cl)cc2O)c1,C38776591_decoy,CP3A4,Decoy,0,-8.50442,-10.13,-3.15,-7.544846763701619
CC[C@H](NC(=O)C1CCCC1)[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccc(F)cc1,C40400346_decoy,CP3A4,Decoy,0,-9.11587,-8.74,-2.68,-8.445575427444407
CC[NH+](CC)[C@H](CNC(=O)CCc1ncc(-c2ccc(C)cc2)o1)c1ccc(Cl)cc1,C41021091_decoy,CP3A4,Decoy,0,-9.65087,-8.86,-2.18,-8.955329515404165
C=CC[NH+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O,C36309261_decoy,CP3A4,Decoy,0,-9.49387,-9.44,-4.44,-9.09560986690425
Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[NH+](CC(C)C)C[C@H](O)Cc1ccccc1,C36346219_decoy,CP3A4,Decoy,0,-9.17652,-10.0,-4.42,-9.268022373763005
C[C@@](Cc1nc2ccccc2s1)(C(=O)NCCc1cn2ccccc2[nH+]1)c1ccccc1,C46550220_decoy,CP3A4,Decoy,0,-9.2827,-10.47,-4.49,-8.76413148333361
COc1ccc([C@H](CNc2nc(C)nc3sc(C)c(-c4ccc(F)cc4)c23)[NH+](C)C)cc1,C62048924_decoy,CP3A4,Decoy,0,-9.92578,-8.9,-2.59,-8.249178428929506
O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C1=c2ccccc2=[NH+]C1,C39946290_decoy,CP3A4,Decoy,0,-7.84695,-9.71,-2.67,-8.11744037719652
O=C(COC(=O)CCCC1=c2ccccc2=[NH+]C1)Nc1ccccc1Sc1ccccc1,C63258952_decoy,CP3A4,Decoy,0,-8.74673,-10.66,-2.03,-8.637586057694596
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)COc1ccc2c(c1)OC[C@H](c1ccccc1)C2=O,C63270690_decoy,CP3A4,Decoy,0,-8.68322,-9.52,-1.54,-7.217282291609242
CCOc1ccc(NC(=S)N(CCC2=c3ccccc3=[NH+][C@H]2C)Cc2ccco2)cc1,C63479181_decoy,CP3A4,Decoy,0,-9.13359,-8.86,-2.62,-7.731171521213637
COc1ccc(NC(=S)N(CCC2=c3cc(C)ccc3=[NH+][C@@H]2C)Cc2ccco2)cc1,C63479194_decoy,CP3A4,Decoy,0,-9.12781,-8.18,-2.79,-8.063587378224465
COc1ccc2c(c1)=C(CCN(Cc1ccco1)C(=S)Nc1cc(C)ccc1C)[C@@H](C)[NH+]=2,C63479212_decoy,CP3A4,Decoy,0,-8.91177,-8.46,-3.52,-7.6400371528197875
COc1ccc2c(c1)=C(CCN(Cc1ccccn1)C(=S)NCCc1ccccc1)[C@@H](C)[NH+]=2,C63659234_decoy,CP3A4,Decoy,0,-9.50993,-9.56,-3.43,-9.01341816118252
COc1ccc2c(c1)=C(CCN(Cc1ccccn1)C(=S)Nc1cccc(C)c1C)[C@@H](C)[NH+]=2,C63659249_decoy,CP3A4,Decoy,0,-9.97191,-10.5,-3.6,-10.0594192283407
CC[NH+](CC)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,C00626494_decoy,CP3A4,Decoy,0,-9.72187,-7.75,-3.45,-7.615692930186903
O=S(=O)(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)c1ccccc1Br,C08901202_decoy,CP3A4,Decoy,0,-9.92622,-8.97,-2.78,-8.409576110452145
CC(C)Oc1cccc(C(=O)[C@@H]2CCC[NH+](Cc3ccc(C#CC(C)(C)O)s3)C2)c1,C12076088_decoy,CP3A4,Decoy,0,-8.54233,-8.88,-2.31,-6.475485667140648
O[C@@H](COc1ccc(Br)cc1)C[NH+]1CCC(c2nc3ccccc3s2)CC1,C13163761_decoy,CP3A4,Decoy,0,-11.1314,-8.06,-3.62,-10.21373449238842
C[NH+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(Br)s1,C12651001_decoy,CP3A4,Decoy,0,-10.1689,-8.15,-2.81,-8.0516831198095
COc1ccc([C@H]([NH2+]CCS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1,C14255509_decoy,CP3A4,Decoy,0,-8.87542,20.7,-3.31,4.839735041035664
CCCCc1ccc2[nH]c(C)c(C[NH+](Cc3ccccc3)Cc3ccccc3)c(=O)c2c1,C19793301_decoy,CP3A4,Decoy,0,-8.97654,-9.68,-3.35,-8.832463729909206
COc1cc(Cl)c(C)cc1NC(=S)N(CCC[NH+]1CCC[C@@H](C)C1)Cc1cccs1,C03665674_decoy,CP3A4,Decoy,0,-10.4777,-7.77,-4.52,-8.43924450660362
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1,C21351944_decoy,CP3A4,Decoy,0,-9.90585,-8.77,-4.77,-8.493621984161484
COc1ccccc1[C@@H](CNC(=O)c1ccc(I)cc1)[NH+]1CCCC1,C22679738_decoy,CP3A4,Decoy,0,-8.1077,-6.96,-3.72,-7.665968223585139
O[C@H](COc1ccc(Br)cc1Br)CN1CC[NH+](Cc2ccccc2)CC1,C22836306_decoy,CP3A4,Decoy,0,-9.84901,-8.9,-2.02,-8.59212790565425
COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(Br)cc2Br)cc1F,C24072007_decoy,CP3A4,Decoy,0,-8.70759,-8.88,-3.59,-7.64400222637585
Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(C/C=C/c3ccccc3)CC2)c(Br)c1,C24283690_decoy,CP3A4,Decoy,0,-9.26175,-10.61,-3.44,-8.053338223494945
O=C(COc1ccc(Cl)cc1Br)NC[C@@H](c1cccs1)[NH+]1CCCC1,C27603369_decoy,CP3A4,Decoy,0,-9.65811,-7.72,-4.46,-7.928758545626886
C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)Cc2csc(-c3ccsc3)n2)cc1,C31078391_decoy,CP3A4,Decoy,0,-9.64541,-9.66,-2.07,-9.074395190522932
COc1ccc([C@@H](CNC(=O)c2sc3cc(Cl)ccc3c2Cl)[NH+](C)C)cc1,C30020035_decoy,CP3A4,Decoy,0,-9.65483,-7.31,-4.44,-7.572160313139187
CCCCNC(=O)c1csc(C[NH+](Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1,C34799751_decoy,CP3A4,Decoy,0,-9.96194,-8.65,-1.54,-9.027883324276504
Cc1ccccc1C1=NO[C@H](C[NH+](Cc2ccc(F)cc2F)C[C@H](O)Cc2ccccc2)C1,C36145814_decoy,CP3A4,Decoy,0,-10.026,-9.57,-3.68,-8.693384423787917
C=CCC[C@H](O)C[NH+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1,C36146754_decoy,CP3A4,Decoy,0,-10.5893,-8.28,-2.64,-8.016676673789679
CC(C)[NH+](Cc1ccco1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1,C36154586_decoy,CP3A4,Decoy,0,-8.18013,-10.7,-2.49,-8.460267687512724
COCC[NH+](Cc1ccsc1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1,C36202700_decoy,CP3A4,Decoy,0,-9.49528,-9.27,-4.73,-8.403537725362193
OC(c1ccccc1)(c1ccccc1)c1ccc(C[NH+](Cc2cccc(F)c2)C[C@@H]2CCCO2)o1,C36202992_decoy,CP3A4,Decoy,0,-10.0914,-10.03,-3.46,-9.188647223131625
CC(C)[n+]1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1Nc1ccccc1,C36377876_decoy,CP3A4,Decoy,0,-9.24075,-9.29,-3.1,-8.055067703794757
Cc1ccc(C[NH+](CCC(C)C)Cc2ccc(C(=O)NCc3ccccc3F)o2)s1,C34670202_decoy,CP3A4,Decoy,0,-7.83024,-8.97,-2.29,-7.4611647850406095
C[NH2+]Cc1cc(Br)c(OCc2ccc(Br)s2)c(OC)c1,C37711862_decoy,CP3A4,Decoy,0,-8.14238,-5.93,-3.88,-5.772872216462424
C[NH+](Cc1ccc(Br)cc1)C[C@H](O)COc1cccc(Br)c1,C02651477_decoy,CP3A4,Decoy,0,-8.1976,-7.87,-1.57,-7.01247007249081
CN1CCc2cc([C@H](CNC(=O)Cc3cccc4ccccc34)[NH+]3CCCCC3)ccc21,C38671416_decoy,CP3A4,Decoy,0,-9.52898,0.03,-1.37,-4.34469748015457
O=S(=O)(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)c1cccc(C(F)(F)F)c1,C38673790_decoy,CP3A4,Decoy,0,-9.74275,-9.44,-2.56,-8.594702850338331
CCC[C@]12CN3CC[C@](CC)(C[NH+](C1)[C@@H]3c1cc(Br)ccc1OCC)[C@@H]2O,C39951189_decoy,CP3A4,Decoy,0,-9.71219,-8.21,-2.39,-7.798159640370291
CC(C)[NH+](Cc1cccc(F)c1)Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)o1,C40260276_decoy,CP3A4,Decoy,0,-7.72506,-8.57,-2.76,-7.365706128702658
O[C@@H](COc1ccc(Br)cc1)C[NH+](Cc1ccc(F)cc1)Cc1ccco1,C40316748_decoy,CP3A4,Decoy,0,-9.06953,-8.86,-3.07,-8.752254516263115
Cc1ccc(C[NH+](Cc2ccco2)C[C@@H](O)COc2ccccc2Br)cc1,C40317046_decoy,CP3A4,Decoy,0,-8.17892,-9.08,-2.36,-8.44879543758901
Cc1nc(C(=O)NC[C@@H](c2ccc(Cl)cc2)[NH+]2CCCC2)c(-c2ccccc2)s1,C40327139_decoy,CP3A4,Decoy,0,-9.75677,-9.56,-4.3,-8.559411779260529
COc1ccc(CC[NH2+]Cc2ccc(OCc3c(F)cccc3Cl)cc2)cc1OC,C40722876_decoy,CP3A4,Decoy,0,-9.53289,-8.7,-2.24,-7.99280530965417
CC(C)OCCC[NH2+]Cc1cc(Br)cc(Br)c1OC(C)C,C40730078_decoy,CP3A4,Decoy,0,-8.16212,-5.74,-2.84,-6.118493329605237
CCc1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Br)c1,C44874937_decoy,CP3A4,Decoy,0,-9.37251,-8.96,-4.11,-8.105062880284907
CC[C@@H](Oc1cccc2ccccc12)C(=O)NCc1ccc(C[NH+]2CCC[C@H](C)C2)cc1,C44879744_decoy,CP3A4,Decoy,0,-9.04563,-9.63,-2.79,-7.95527070534791
O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)C1(c2ccc(Br)cc2)CCC1,C32762670_decoy,CP3A4,Decoy,0,-10.7041,-8.62,-2.42,-8.386422422852625
O=C(C[NH+](Cc1ccccc1)C[C@@H]1CCCO1)Nc1ccc(Br)cc1F,C59958550_decoy,CP3A4,Decoy,0,-8.97916,-7.28,-3.76,-7.250839524424919
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H]1N=C2C=CC=C[C@H]2[C@H]1Sc1ccc(Cl)cc1,C63530403_decoy,CP3A4,Decoy,0,-10.2302,-10.48,-2.79,-8.733997035886489
O=C(Cc1cccs1)NCCSC1=c2ccccc2=[NH+][C@H]1c1ccc(Cl)cc1,C63654941_decoy,CP3A4,Decoy,0,-9.8386,-8.6,-1.89,-8.90092923813944
C[C@@H]1[NH+]=c2ccc(Cl)cc2=C1CCN(Cc1ccncc1)C(=S)Nc1ccc(F)cc1,C63655305_decoy,CP3A4,Decoy,0,-8.50818,-9.49,-4.9,-8.340341928684385
Cc1cccc(NC(=S)N(CCC2=c3cc(F)ccc3=[NH+][C@H]2C)Cc2ccccn2)c1C,C63658655_decoy,CP3A4,Decoy,0,-9.90315,-10.27,-3.81,-9.022590149434244
C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCN(Cc1ccccn1)C(=S)Nc1cccc(F)c1,C63658689_decoy,CP3A4,Decoy,0,-9.44207,44.43,-2.71,13.608678535172166
Cc1ccccc1NC(=S)N(CCC1=c2cc(F)ccc2=[NH+][C@H]1C)Cc1ccco1,C63658729_decoy,CP3A4,Decoy,0,-8.38874,-8.55,-3.72,-7.62676316570144
Cc1ccc(NC(=S)N(CCC2=c3cc(F)ccc3=[NH+][C@@H]2C)Cc2ccco2)c(C)c1,C63658742_decoy,CP3A4,Decoy,0,-9.3456,-8.89,-5.32,-8.267410088500256
C[C@@H]1[NH+]=c2ccc(Cl)cc2=C1CCN(Cc1ccccn1)C(=S)NCc1ccccc1,C63658813_decoy,CP3A4,Decoy,0,-9.57652,-10.22,-3.12,-8.97656152392624
C[C@H]1[NH+]=c2ccc(Cl)cc2=C1CCN(Cc1ccco1)C(=S)Nc1ccc(Cl)cc1,C63658953_decoy,CP3A4,Decoy,0,-9.63478,-9.77,-2.13,-8.135935895031952
O=C(COc1ccc(Cl)cc1)NCCSC1=c2ccccc2=[NH+][C@@H]1c1ccc(F)cc1,C63755482_decoy,CP3A4,Decoy,0,-9.0788,-9.97,-3.27,-8.641142813390479
CN(C)c1ccc([C@H](CNC(=O)[C@]2(C)CC2(Cl)Cl)C2=c3ccccc3=[NH+]C2)cc1,C64220515_decoy,CP3A4,Decoy,0,-8.86043,-9.63,-3.51,-8.276688460001315
CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O,C03927842_decoy,CP3A4,Decoy,0,-9.89217,-8.19,-2.04,-10.728740179158809
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)OC(C)=O,C04204391_decoy,CP3A4,Decoy,0,-7.96461,-6.9,-4.76,-7.420196770918317
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@H](C)[C@@H](OC(C)=O)C[C@@H]12,C04268371_decoy,CP3A4,Decoy,0,-9.44191,-8.62,-4.49,-8.975430097691607
C=CCOP1(OCC=C)=NP(OCC=C)(OCC=C)=NP(OCC=C)(OCC=C)=N1,C04768960_decoy,CP3A4,Decoy,0,-5.81186,-6.43,-4.03,-6.610166887531454
CCN(CC)c1nc(N(CCO)CCO)nc2c(N(CC)CC)nc(N(CCO)CCO)nc12,C05543856_decoy,CP3A4,Decoy,0,-9.74673,-6.87,-2.17,-10.54789319326962
CCCOC(=S)N[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,C08766878_decoy,CP3A4,Decoy,0,-7.00484,-6.91,-3.39,-8.165199986908794
CCOC(=O)c1sc(NC(=O)CSCC(=O)Nc2ccc(OCC)cc2)c(C(=O)OCC)c1C,C08789352_decoy,CP3A4,Decoy,0,-10.9483,-8.12,-3.2,-12.335142030859796
CCOc1ccc(OCC(=O)NCCn2ncc3c(NCCOC)nc(SCC)nc32)cc1,C08949271_decoy,CP3A4,Decoy,0,-9.45004,-6.92,-4.61,-8.124785728744174
COC(=O)CO[C@H]1[C@H](NC(C)=O)[C@@H](OCCC(C)C)O[C@@H](COC(C)=O)[C@H]1OC(C)=O,C09139876_decoy,CP3A4,Decoy,0,-7.18166,-7.45,-4.58,-8.184886714376873
CC(=O)N[C@@H]1[C@@H](OCCCCCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,C09592227_decoy,CP3A4,Decoy,0,-7.19946,-7.21,-4.4,-6.981694538113273
CCCCOC(=O)c1ccc(NC(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CCOC)c2C)cc1,C09604414_decoy,CP3A4,Decoy,0,-10.5473,-8.28,-2.51,-10.356593356018434
CCN(CC)C(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N(CC)CC,C10038342_decoy,CP3A4,Decoy,0,-7.60946,-7.06,-4.11,-7.753179212297455
CCCc1nnc(SCC(=O)c2cc(C)n(CCCCCC(=O)OC)c2C)n1CC(=O)[O-],C13202828_decoy,CP3A4,Decoy,0,-8.79857,-7.27,-4.54,-9.653813880758602
COC(=O)CCCCCn1c(C)cc(C(=O)CSc2nc(C)c(CCC(=O)[O-])c(=O)[nH]2)c1C,C13449514_decoy,CP3A4,Decoy,0,-9.76585,-7.58,-2.92,-8.974571362047225
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,C13907699_decoy,CP3A4,Decoy,0,-10.5769,-8.39,-4.17,-8.96701678357773
CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/C(=O)OCC)cc1,C14022044_decoy,CP3A4,Decoy,0,-8.47149,-7.74,-2.57,-7.178316553327111
CC(=O)OC[C@@H]1O[C@@H](SCCOc2ccccc2C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,C15823199_decoy,CP3A4,Decoy,0,-7.70207,-7.71,-3.3,-7.455539332633666
COC(CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(OC)OC)cc2)cc1)OC,C20663655_decoy,CP3A4,Decoy,0,-9.21081,-7.24,-3.39,-8.331571133054773
CC(=O)OC[C@@H]1O[C@H](OCCSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,C22047660_decoy,CP3A4,Decoy,0,-7.39343,-7.38,-4.87,-7.069104150282551
CCCN(CC1CC1)C(=O)C(=O)c1cn(CC(=O)OCC)c2ccc(NC(=O)C(C)(C)OC(C)=O)cc12,C23326121_decoy,CP3A4,Decoy,0,-10.1403,-8.16,-4.26,-8.718308876501032
CCCOc1ccc(C(=O)CCC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1,C23856498_decoy,CP3A4,Decoy,0,-8.27613,-8.53,-3.71,-7.486344631394585
C=C(C)C(=O)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(CCOC(=O)C(=C)C)c1=O,C31375317_decoy,CP3A4,Decoy,0,-7.91776,-7.53,-4.31,-8.571653731632933
CCCCCC(=O)N(CCC)CCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1,C35154173_decoy,CP3A4,Decoy,0,-9.82199,-8.22,-4.39,-9.170153205768756
CC[C@@H](C)[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](C)CC)[C@@H](C)CC,C35458336_decoy,CP3A4,Decoy,0,-10.1938,-7.38,-4.84,-8.86931169855987
COCCC[NH+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@H](O)COC(C)C,C35746852_decoy,CP3A4,Decoy,0,-9.87561,-7.39,-4.61,-8.426817961228993
C=CCOC[C@@H](O)C[NH+](CCOC)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1,C35747281_decoy,CP3A4,Decoy,0,-9.69303,-7.01,-4.57,-7.501300466512059
CCCC(=O)OC[C@@H](O)C[NH+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,C36206684_decoy,CP3A4,Decoy,0,-8.62721,-6.87,-3.61,-7.358617812824256
COCCC[NH+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COC(C)(C)C,C36206872_decoy,CP3A4,Decoy,0,-9.09804,-7.44,-4.02,-7.395796527594443
CCC/C=C/[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,C36511552_decoy,CP3A4,Decoy,0,-8.39328,-8.33,-4.38,-8.70627431199291
CCCCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C(=O)NCCCC)c1ccc(N(C)C)cc1,C36511612_decoy,CP3A4,Decoy,0,-8.31552,-7.89,-4.15,-8.421867881377946
CCCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@@H](C(=O)NCCCC)c1ccc([N+](=O)[O-])cc1,C36513891_decoy,CP3A4,Decoy,0,-8.77072,-8.93,-4.37,-9.261696002096174
CCCCCCN(C(=O)COC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,C36521072_decoy,CP3A4,Decoy,0,-9.02049,-8.92,-3.95,-8.83258425292221
C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@H]1OC[C@H](C[C@@H]2O[C@@H]2[C@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O,C37263692_decoy,CP3A4,Decoy,0,-8.49084,-8.01,-1.77,-7.578688620109501
CCOC(OCC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O,C37628520_decoy,CP3A4,Decoy,0,-7.15599,-6.29,-3.58,-7.217473640395672
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)NC1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,C12553298_decoy,CP3A4,Decoy,0,-8.58489,-9.25,-2.37,-9.001918824952693
CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC,C04527655_decoy,CP3A4,Decoy,0,-10.2059,-7.34,-2.99,-8.26097799712183
C=CC[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O,C39070505_decoy,CP3A4,Decoy,0,-8.30579,-7.05,-4.53,-7.426397657434654
CC1(C)[C@H](COC(=O)CCSSCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)CC=[N+]1[O-],C39935821_decoy,CP3A4,Decoy,0,-9.67913,-7.28,-1.59,-8.303844586019713
COC(=O)CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,C39937223_decoy,CP3A4,Decoy,0,-7.64639,-7.38,-2.67,-6.961383944920199
CCOC(=O)C1=N[C@H](C2=N[C@H](C3=N[C@H](C(=O)OCC)C(C)=C3C(=O)OCC)C=C2)C(C(=O)OCC)=C1C,C39947789_decoy,CP3A4,Decoy,0,-9.80009,-7.93,-3.33,-8.855656533564014
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1,C40019277_decoy,CP3A4,Decoy,0,-10.1022,-8.49,-1.36,-9.182461979172547
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1,C40019687_decoy,CP3A4,Decoy,0,-10.4002,-8.58,-3.09,-9.80369350706876
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1,C40019770_decoy,CP3A4,Decoy,0,-10.3161,-8.41,-1.45,-8.615245011510147
CCOC(=O)CSc1nnc(N)n1[C@H](C)C(=O)Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC,C40174640_decoy,CP3A4,Decoy,0,-8.97164,-7.55,-3.66,-9.32412928294676
C=CC[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O,C43763077_decoy,CP3A4,Decoy,0,-8.2384,-6.76,-4.09,-8.145118515360853
COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H](C)CCCC(C)C)cc1OC,C27935733_decoy,CP3A4,Decoy,0,-9.35789,-7.95,-1.75,-8.890385927865509
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O,C13496035_decoy,CP3A4,Decoy,0,-10.2152,-7.77,-2.62,-8.543475530992188
CCOC(=O)CC[C@H](NC(=O)CCCC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC,C13152331_decoy,CP3A4,Decoy,0,-8.83821,-6.88,-2.59,-7.876969066311728
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O,C33779228_decoy,CP3A4,Decoy,0,-7.52457,-6.61,-3.73,-6.973831670496803
CCOC(=O)C(CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC,C09397153_decoy,CP3A4,Decoy,0,-9.07069,-6.71,-2.78,-8.843065555733475
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@H]12,C03872885_decoy,CP3A4,Decoy,0,-11.8074,-9.03,-2.31,-10.258447230984432
C=C(C)COc1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCCCCC,C09697400_decoy,CP3A4,Decoy,0,-10.1971,-8.22,-3.02,-8.0350704496115
CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(F)c(Cl)c3)ccc21,C20731884_decoy,CP3A4,Decoy,0,-11.5777,-8.62,-3.85,-10.51874394622188
CCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCCCCC1)Oc1ccc(Cl)cc1C,C27238262_decoy,CP3A4,Decoy,0,-10.2906,-9.02,-4.73,-9.38299652921214
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1sccc1C,C27332937_decoy,CP3A4,Decoy,0,-10.8147,-8.27,-4.24,-9.388171005179858
CCCC[NH+](CCCC)C[C@H](O)Cn1c([C@@H](Sc2ccccc2)c2ccccc2)nc2ccccc21,C27697299_decoy,CP3A4,Decoy,0,-9.69639,-9.24,-3.82,-9.508411000128705
CCCC[NH+](CCCC)C[C@H](O)Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21,C27697308_decoy,CP3A4,Decoy,0,-11.3049,-9.29,-3.11,-10.270356355796032
C[C@H]([NH2+]CCCCCCCCCC[NH2+][C@@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1,C35993569_decoy,CP3A4,Decoy,0,-10.283,-8.15,-3.01,-9.164004088822038
CCC(CC)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)/C(=C\c1ccccc1)c1ccccc1,C36493889_decoy,CP3A4,Decoy,0,-9.50599,-9.97,-2.93,-10.04974371590413
CCC(CC)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)/C(=C/c1ccccc1)c1ccccc1,C36493890_decoy,CP3A4,Decoy,0,-9.77463,-10.11,-3.14,-10.468148966731064
CCCCC[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)/C(=C/c1ccccc1)c1ccccc1,C36493936_decoy,CP3A4,Decoy,0,-10.2948,-10.05,-3.61,-10.218071666902407
CCCCC/C=C\C(=O)N(Cc1ccco1)[C@H](C(=O)NC(C)(C)C)C(c1ccccc1)c1ccccc1,C36495853_decoy,CP3A4,Decoy,0,-9.45334,-9.41,-4.4,-10.265233598531216
CCCCCCN(C(=O)/C(=C/c1ccccc1)c1ccccc1)[C@H](C(=O)NCCCC)c1ccc(C)cc1,C36507916_decoy,CP3A4,Decoy,0,-10.3003,-9.33,-2.43,-9.819696019770609
CCCCCCN(C(=O)[C@@H](OC)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C,C36508930_decoy,CP3A4,Decoy,0,-9.1541,-9.4,-2.36,-9.826471716595917
CCCCCCN(C(=O)[C@@H](OC)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)[C@H](C)c1ccccc1,C36508952_decoy,CP3A4,Decoy,0,-8.57983,-9.58,-2.99,-9.395927457827328
CCCCCCN(C(=O)Cc1ccccc1C)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1C,C36509123_decoy,CP3A4,Decoy,0,-9.88158,-10.0,-3.75,-10.477980161310724
CCCCCCN(C(=O)Cc1ccccc1C)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(OC)cc1,C36509300_decoy,CP3A4,Decoy,0,-9.73789,-9.69,-4.93,-9.826956792087117
CCCCCCN(C(=O)CCC1CCCCC1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1C,C36509513_decoy,CP3A4,Decoy,0,-10.1619,-9.67,-4.83,-10.651265098675749
CCCCC/C=C\C(=O)N(CCCCCC)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(Cl)cccc1Cl,C36510153_decoy,CP3A4,Decoy,0,-9.869,-8.53,-4.43,-8.990068051813573
CCCCCCN(C(=O)[C@H](CC)CCCC)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(OC)ccc2ccccc12,C36510535_decoy,CP3A4,Decoy,0,-10.3586,-9.37,-4.42,-10.920501002476756
CCCCCCN(C(=O)[C@H](CC)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C,C36510955_decoy,CP3A4,Decoy,0,-9.13082,-9.56,-3.52,-9.28620554303633
CCCCCCN(C(=O)[C@@H](CC)c1ccccc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)[C@@H](C)c1ccccc1,C36510984_decoy,CP3A4,Decoy,0,-10.2259,-9.7,-3.03,-11.196327626485845
CCCCCCN(C(=O)[C@H](CC)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(N(C)C)cc1,C36511207_decoy,CP3A4,Decoy,0,-11.095,-8.95,-4.23,-10.697424504645392
CCCCCCN(C(=O)c1ccc(Cl)cc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(N(C)C)cc1,C36511475_decoy,CP3A4,Decoy,0,-10.8,-8.9,-3.85,-10.228404265364508
CCCCCCN(C(=O)Cc1ccc(Br)cc1)[C@@H](C(=O)NCCCC)c1ccc(O)cc1,C36511645_decoy,CP3A4,Decoy,0,-9.08275,-8.19,-2.81,-8.463261339190701
CCCCCCN(C(=O)Cc1ccc(Br)cc1)[C@H](C(=O)NCCCC)c1ccc(C)cc1C,C36511648_decoy,CP3A4,Decoy,0,-9.84442,-8.61,-3.34,-9.522176517896458
CCCCCCN(C(=O)Cc1ccc(Br)cc1)[C@@H](C(=O)NCCCC)c1ccccc1O,C36512251_decoy,CP3A4,Decoy,0,-9.87167,-7.92,-5.05,-9.084009308191485
C/C=C\[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCC)C(=O)Cc1ccc(Br)cc1,C36512344_decoy,CP3A4,Decoy,0,-9.74666,-7.76,-2.47,-8.489662655192319
CCCCCCN(C(=O)c1ccc(OC)cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(Cl)cc1,C36512885_decoy,CP3A4,Decoy,0,-10.2219,-8.69,-2.62,-10.707432824952338
CCCCCCN(C(=O)c1ccc(OC)cc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(Cl)cc1,C36512886_decoy,CP3A4,Decoy,0,-9.99768,-8.34,-4.33,-9.698438735666365
CCCCCCN(C(=O)C(O)(c1ccccc1)c1ccccc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)C(CC)CC,C36516314_decoy,CP3A4,Decoy,0,-9.89167,-9.38,-4.26,-11.026987824168067
CCC/C=C/[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCC)C(=O)C(c1ccccc1)c1ccccc1,C36517607_decoy,CP3A4,Decoy,0,-10.6557,-9.41,-4.37,-11.178936073290163
CCC/C=C/[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCC)C(=O)C(c1ccccc1)c1ccccc1,C36517608_decoy,CP3A4,Decoy,0,-9.74345,-9.58,-4.62,-10.47527766797222
CCCCCCN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CCCCC)C(=O)NC(C)(C)CC(C)(C)C,C36517661_decoy,CP3A4,Decoy,0,-10.7509,-9.53,-4.14,-11.852563243093442
C=C(C)C(=O)N(CCCCCC)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1c(OC)ccc2ccccc12,C36520426_decoy,CP3A4,Decoy,0,-9.02383,-8.68,-3.84,-10.9659546357435
CCCCCCN(C(=O)CCCC)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1cc2ccccc2c2ccccc12,C36522825_decoy,CP3A4,Decoy,0,-10.5874,-9.19,-3.03,-10.45777398189175
CCCCC/C=C/C(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(N(C)C)cc1,C36542382_decoy,CP3A4,Decoy,0,-10.5238,-9.1,-4.33,-10.098547452522068
CCCCNC(=O)[C@@H](C(CC)CC)N(Cc1ccc(C)o1)C(=O)/C(=C/c1ccccc1)c1ccccc1,C36555413_decoy,CP3A4,Decoy,0,-9.28295,-9.15,-4.07,-9.341554471878853
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C,C36557426_decoy,CP3A4,Decoy,0,-9.6157,-9.02,-3.88,-9.020415018490535
CCCCC/C=C/C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(C)cc1,C36557729_decoy,CP3A4,Decoy,0,-9.69271,-9.39,-4.19,-9.537361979549534
CCCC[C@@H](CC)C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccccc1C,C36557985_decoy,CP3A4,Decoy,0,-8.6695,-9.11,-4.0,-9.15793635060159
CCC/C=C/[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCC)C(=O)/C(=C\c1ccccc1)c1ccccc1,C36559688_decoy,CP3A4,Decoy,0,-9.93021,-9.1,-4.04,-9.627211794257416
CCCN(C(=O)C(O)(c1ccccc1)c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)C(CC)CC,C36573123_decoy,CP3A4,Decoy,0,-8.92978,-9.54,-4.76,-10.547856248808513
CCCCC/C=C\C(=O)N([C@@H](C(=O)NC(C)(C)CC(C)(C)C)C(c1ccccc1)c1ccccc1)C(C)(C)C,C36581952_decoy,CP3A4,Decoy,0,-10.4203,-10.76,-4.17,-11.830517766786295
CC(C)c1ccccc1OCCCn1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21,C40220126_decoy,CP3A4,Decoy,0,-9.29257,-9.84,-4.33,-9.664481498545056
CCCC[C@@H](CC)C[NH+]=c1ccn(CCCCCCn2ccc(=[NH+]C[C@@H](CC)CCCC)cc2)cc1,C29237850_decoy,CP3A4,Decoy,0,-10.204,-8.04,-3.97,-8.899518788017048
CCCC[C@@H](CC)C(=O)N(c1ccccc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(N(C)C)cc1,C36606966_decoy,CP3A4,Decoy,0,-9.67772,-8.91,-3.21,-10.265153551751542
CCCCOc1ccc(/C=C/C(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)cc1OCC,C54624580_decoy,CP3A4,Decoy,0,-10.6426,-8.12,-3.41,-9.172625549803618
CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1,C34876597_decoy,CP3A4,Decoy,0,-8.37643,-9.41,-3.17,-10.224931042577351
CCCC[NH+](CCCC)CCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1,C13733441_decoy,CP3A4,Decoy,0,-10.9539,-7.08,-4.34,-8.184329564100127
CC(=O)[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](C)[C@@H](C(C)=O)/C(=N\NC(N)=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C,C04266915_decoy,CP3A4,Decoy,0,-11.6626,-9.39,-4.42,-10.419353022208153
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OCC)c2)c(OC)c1,C04355592_decoy,CP3A4,Decoy,0,-10.7159,-9.37,-4.37,-8.267262360593225
CCCCCOCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-],C05856199_decoy,CP3A4,Decoy,0,-9.05403,-7.27,-2.21,-7.799484218063649
CCOc1cc(-c2nnc(NC(=O)CCCSc3ccc(C)cc3)o2)cc(OCC)c1OCC,C09473818_decoy,CP3A4,Decoy,0,-10.2404,-7.85,-3.23,-7.186170444738355
CC[C@@H](C)c1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1,C14016298_decoy,CP3A4,Decoy,0,-10.48,-9.55,-4.0,-9.254094948552952
CC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1,C14039663_decoy,CP3A4,Decoy,0,-10.2993,-10.31,-4.27,-9.896952793200734
C=CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1,C14040782_decoy,CP3A4,Decoy,0,-9.14591,-8.11,-4.5,-8.586495371982059
CCCCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1N(CCO)C(=S)NCCCCCC,C16638104_decoy,CP3A4,Decoy,0,-9.34983,-7.51,-3.35,-8.262989380859029
CCCCCC(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1,C17160523_decoy,CP3A4,Decoy,0,-8.67049,-9.67,-3.65,-9.408385943489565
CCCCOC(=O)CNC(=O)OC/C=C/C#CC#C/C=C/COC(=O)NCC(=O)OCCCC,C17214358_decoy,CP3A4,Decoy,0,-10.8705,-7.34,-4.86,-8.6229447894431
Cc1cn([C@H]2C[C@H](F)[C@@H](COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O,C17248485_decoy,CP3A4,Decoy,0,-8.38111,-7.53,-3.83,-7.212729334664467
CCCCOc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C,C09123668_decoy,CP3A4,Decoy,0,-9.76671,-8.85,-4.32,-9.343005454621112
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OCC,C20394527_decoy,CP3A4,Decoy,0,-11.2071,-9.36,-4.64,-10.246304253986764
CCCCSc1ccccc1NC(=O)CSc1n[nH]c(N/N=C/c2ccc(C(=O)OC)cc2)n1,C20905909_decoy,CP3A4,Decoy,0,-11.733,-8.41,-4.25,-9.09176698392118
CCOC(=O)c1[nH]c(/C=C/Cc2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C,C25763615_decoy,CP3A4,Decoy,0,-10.1233,-7.79,-2.72,-9.688308284961336
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2CCC[NH+](CC)CC)cc1OCC,C33533278_decoy,CP3A4,Decoy,0,-10.7026,-8.25,-2.62,-9.899657448736114
COCC[NH+](CCOC)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1C(C)C,C35442690_decoy,CP3A4,Decoy,0,-9.0988,-8.62,-4.46,-9.497016311802623
CCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N[C@@H](C)CCC[NH+](CC)CC)n2)C[C@@H]1C,C35727905_decoy,CP3A4,Decoy,0,-10.6979,-8.47,-2.36,-8.712917884190007
COc1cccc(Oc2c(C[NH+](Cc3ccco3)C[C@H](O)COC(C)C)c(-c3ccccc3)nn2C)c1,C36305366_decoy,CP3A4,Decoy,0,-10.0789,-8.69,-3.8,-9.70356585720492
COc1ccc(Oc2c(C[NH+](Cc3ccco3)C[C@H](O)COC(C)C)c(-c3ccccc3)nn2C)cc1,C36306051_decoy,CP3A4,Decoy,0,-9.38796,-8.74,-4.12,-8.757724174977549
CCCCC/C=C/C(=O)N(Cc1ccco1)[C@H](C(=O)NCCCC)c1cc([N+](=O)[O-])ccc1Cl,C36496018_decoy,CP3A4,Decoy,0,-8.79768,-8.04,-3.56,-8.341728358320502
CCCCC[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1,C36504906_decoy,CP3A4,Decoy,0,-7.75659,-9.53,-4.16,-8.50949194442014
CCCCCCN(C(=O)CC(C)C)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(O)cc1O,C36508632_decoy,CP3A4,Decoy,0,-10.5842,-9.22,-3.71,-9.65428616385728
CCCCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C(=O)NCCCC)c1ccc(O)cc1,C36511519_decoy,CP3A4,Decoy,0,-8.54868,-9.88,-3.8,-9.320326398665802
CCC/C=C/[C@@H](C(=O)NCCCC)N(CCCCCC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,C36511554_decoy,CP3A4,Decoy,0,-7.97152,-8.38,-6.17,-9.086371060080689
CCCCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C(=O)NC(C)(C)C)C(CC)CC,C36511563_decoy,CP3A4,Decoy,0,-7.7928,-7.86,-2.43,-7.860359413931941
CCCCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1,C36511603_decoy,CP3A4,Decoy,0,-8.3194,-8.01,-3.0,-8.189361137360736
CCCCCCN(C(=O)c1ccco1)[C@@H](C(=O)NCCCC)c1cc([N+](=O)[O-])ccc1Cl,C36513078_decoy,CP3A4,Decoy,0,-7.9952,-8.73,-2.95,-7.598797169440419
CCCCCCN(C(=O)CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,C36517141_decoy,CP3A4,Decoy,0,-9.58135,-9.63,-4.55,-9.21369547799663
C=C(C)C(=O)N(CCCCCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,C36520572_decoy,CP3A4,Decoy,0,-8.79152,-9.36,-3.67,-9.030437821244709
CCCCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)cc1,C36521967_decoy,CP3A4,Decoy,0,-8.97845,-8.63,-3.32,-8.58947085776854
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCCCC)c1c(O)cc(O)cc1O,C36557390_decoy,CP3A4,Decoy,0,-8.76667,-8.98,-1.81,-8.792176027214788
CCCCC/C=C/C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCCCC)c1c(O)cc(O)cc1O,C36557391_decoy,CP3A4,Decoy,0,-9.71379,-8.08,-4.48,-9.105546907427582
CCCCC/C=C\C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NCCCC)c1c(O)cc(O)cc1O,C36557393_decoy,CP3A4,Decoy,0,-9.09921,-8.56,-2.48,-8.462293438962337
CCCCNC(=O)[C@@H](c1c(O)cc(O)cc1O)N(Cc1ccc(C)o1)C(=O)[C@@H](CC)CCCC,C36557952_decoy,CP3A4,Decoy,0,-9.55997,-8.18,-4.51,-8.771337461480432
CCCCC/C=C\C(=O)N(CCC)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(O)cc1O,C36563204_decoy,CP3A4,Decoy,0,-10.8393,-9.13,-2.02,-10.765958437731202
CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)C(CC)CC,C36566921_decoy,CP3A4,Decoy,0,-7.87342,-8.96,-2.61,-8.563875172782486
CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,C15934733_decoy,CP3A4,Decoy,0,-10.0714,-9.31,-4.32,-9.11642550678163
C=C(C)C(=O)OC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)COC(=O)C(=C)C)cc2)cc1,C16347050_decoy,CP3A4,Decoy,0,-11.8335,-8.17,-2.32,-10.32159844429698
O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCCCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1,C10451394_decoy,CP3A4,Decoy,0,-8.41065,-9.25,-3.26,-7.726710385465551
CCOc1ccc2nc(N(CC[NH+](CC)CC)C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1,C36640844_decoy,CP3A4,Decoy,0,-10.2944,-7.86,-4.11,-8.836771937999043
COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O,C04527901_decoy,CP3A4,Decoy,0,-9.66807,-8.51,-2.43,-10.254626262756275
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-],C40018910_decoy,CP3A4,Decoy,0,-9.40953,-7.89,-2.01,-8.422312520565852
CCCCCCOc1ccc(/C=N\NC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1OC,C40853835_decoy,CP3A4,Decoy,0,-10.8033,-8.65,-5.05,-8.951282102735401
CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCCOc1ccc(CC)cc1,C40935147_decoy,CP3A4,Decoy,0,-10.1773,-8.77,-2.86,-8.898990303052624
COc1ccc(C(=O)OCC(=O)N[C@@H](C)CCCC(C)C)cc1S(=O)(=O)NC1CCCC1,C27258204_decoy,CP3A4,Decoy,0,-9.56565,-7.97,-3.27,-10.789797427491942
CCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCC)cc2OC)cc1OCC,C54624636_decoy,CP3A4,Decoy,0,-8.37493,-8.48,-2.15,-7.224263282644801
COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCCOc1ccc(C(C)C)c(C)c1,C54624883_decoy,CP3A4,Decoy,0,-9.68289,-10.46,-2.86,-8.096222293670047
CCOC(=O)/C(=N\Nc1ccc(NC(=O)c2ccc(N/N=C(\C(C)=O)C(=O)OCC)cc2)cc1)C(C)=O,C08398484_decoy,CP3A4,Decoy,0,-10.8724,-8.01,-3.4,-7.7097053777220435
CC(/C=N/NC(=S)NCc1ccc(OC(C)C)cc1)=N\NC(=S)NCc1ccc(OC(C)C)cc1,C16915401_decoy,CP3A4,Decoy,0,-10.1964,-8.46,-4.52,-8.811788075253682
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,C03319315_decoy,CP3A4,Decoy,0,-7.71632,-9.71,-2.26,-7.627710639954768
CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1ccco1,C08620080_decoy,CP3A4,Decoy,0,-9.59579,-8.97,-3.85,-8.443480917472549
CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1,C08946069_decoy,CP3A4,Decoy,0,-9.80867,-8.67,-2.63,-9.29456392735752
COc1ccc(C)cc1NC(=O)Cn1cnc2sc(C(=O)OCC(C)C)c(C)c2c1=O,C08949819_decoy,CP3A4,Decoy,0,-9.71523,-9.25,-2.94,-9.791866337947605
CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(C(=O)OCC)cc3)c(=O)c21,C09153425_decoy,CP3A4,Decoy,0,-8.62594,-9.7,-3.26,-9.40741392725954
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1,C09222835_decoy,CP3A4,Decoy,0,-9.0021,6.62,-2.26,-0.7952890125553114
O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)c1ccc(Br)s1,C09284509_decoy,CP3A4,Decoy,0,-7.8269,-7.96,-2.01,-6.357600674807187
CCOC(=O)C1=C(NC(=O)CSc2nnc(-c3ccoc3C)o2)S[C@H]2CCCC[C@@H]12,C09289664_decoy,CP3A4,Decoy,0,-10.4642,-8.28,-1.89,-8.16473510863743
CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CCN(C(=O)OC)C2,C09325243_decoy,CP3A4,Decoy,0,-9.25888,-8.71,-2.3,-7.907567012275616
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(OC(C)C)cc2)c(=O)n(-c2ccccc2)n1C,C09533674_decoy,CP3A4,Decoy,0,-8.7041,-10.28,-3.08,-10.476130699224
CCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc(C)c1C,C03327901_decoy,CP3A4,Decoy,0,-9.00717,-7.89,-2.2,-7.972780266353073
CCOC(=O)Cc1csc(NC(=O)Cn2nc(-c3ccc4ccccc4c3)ccc2=O)n1,C10132001_decoy,CP3A4,Decoy,0,-8.84685,-10.4,-3.19,-7.120161287903812
COc1ccc([N+](=O)[O-])cc1COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O,C12426383_decoy,CP3A4,Decoy,0,-9.26942,-10.52,-2.54,-7.914187961104411
CCOc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3cc(C)cc(C)c3)c2=O)cc1,C12913237_decoy,CP3A4,Decoy,0,-8.38766,-8.37,-2.15,-6.176949244245296
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1C,C12962217_decoy,CP3A4,Decoy,0,-9.12187,-9.09,-2.89,-8.29749516526753
Cc1nnc(NC(=O)[C@H](C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)s1,C13568951_decoy,CP3A4,Decoy,0,-9.56274,-9.74,-2.98,-8.04194810948425
CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1C,C13668406_decoy,CP3A4,Decoy,0,-9.25295,-9.52,-2.23,-8.104133682152545
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC[C@H]3CCCC[C@H]31)n2CC(C)C,C14597977_decoy,CP3A4,Decoy,0,-9.90345,-9.33,-2.12,-9.278895161577315
COC(=O)c1sccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,C15606512_decoy,CP3A4,Decoy,0,-8.70392,-7.89,-3.12,-8.147181077908005
C[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)Nc1ccccc1OC(F)F,C18582573_decoy,CP3A4,Decoy,0,-9.43333,-9.11,-3.98,-8.768958444068828
CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)Oc1ccc(OC)cc1,C20098614_decoy,CP3A4,Decoy,0,-9.84189,-8.57,-2.19,-8.660560707848163
CCCn1c(CSc2nc3ccc(OC)cc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21,C21276452_decoy,CP3A4,Decoy,0,-9.4049,-8.16,-1.72,-7.336681667417953
CSc1nnc(NC(=O)CCc2nc(CSc3nc4ccccc4s3)no2)s1,C21355490_decoy,CP3A4,Decoy,0,-10.3712,-9.04,-2.7,-8.889600116191765
CC(C)Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1N1CCOCC1,C24108508_decoy,CP3A4,Decoy,0,-7.93813,-8.45,-4.64,-6.708083822860105
COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1,C24892523_decoy,CP3A4,Decoy,0,-8.59184,-8.52,-3.37,-7.71324434912483
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1C[C@H](C)C[C@H](C)C1)n2CC(C)C,C28199329_decoy,CP3A4,Decoy,0,-8.91875,-8.66,-2.18,-8.674089167614609
CCN(Cc1coc(-c2ccc(C)cc2C)n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,C29960941_decoy,CP3A4,Decoy,0,-9.0678,-8.95,-4.91,-8.795899558296659
CC(C)(C)NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)C(=O)c1ccc(F)cc1,C36506330_decoy,CP3A4,Decoy,0,-6.90614,-9.44,-4.28,-7.6422806631152
CCOc1ccc(CCNC(=O)[C@@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,C15943102_decoy,CP3A4,Decoy,0,-7.44322,-9.47,-3.86,-7.60565832843092
CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1,C02659928_decoy,CP3A4,Decoy,0,-8.80888,-9.18,-4.47,-9.095644813782105
CCOC(=O)CN1C(=O)/C(=N/NC(=O)CSc2nc3ccccc3s2)c2ccccc21,C02542320_decoy,CP3A4,Decoy,0,-10.0083,-8.52,-3.95,-9.576660990121548
CCCOC(=O)C1=C(C)N=C2NC=NN2[C@@H]1c1cc(Br)c(OC)c(OCC)c1,C38223006_decoy,CP3A4,Decoy,0,-8.13854,-8.02,-2.27,-7.16220996469642
CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccccc3)c2C(=O)OC)C1,C38805183_decoy,CP3A4,Decoy,0,-8.8595,-7.68,-1.61,-7.382495769992957
CCOC(=O)c1ccccc1NC(=O)CSc1cc(N2C[C@@H](C)O[C@H](C)C2)ncn1,C38925055_decoy,CP3A4,Decoy,0,-9.1606,-8.71,-2.08,-8.167714966015936
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1,C38934947_decoy,CP3A4,Decoy,0,-9.1434,-8.98,-3.02,-9.00504329879051
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1,C38934948_decoy,CP3A4,Decoy,0,-9.31512,-8.6,-2.02,-9.102895169141965
C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1,C39476421_decoy,CP3A4,Decoy,0,-9.09946,-9.92,-3.15,-7.093429156809964
C=CCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nnc1-c1cc2ccccc2o1,C39748442_decoy,CP3A4,Decoy,0,-9.82638,-9.31,-2.85,-12.600218971888392
CCn1c(SCC(=O)Nc2ccc3nsnc3c2)nnc1[C@@H](C)Oc1ccccc1,C39967141_decoy,CP3A4,Decoy,0,-9.7211,-9.56,-1.26,-8.774634425097084
COC(=O)c1sc(NC(=O)CSc2nnc(-c3csc(C)c3C)n2C(C)C)nc1C,C39968313_decoy,CP3A4,Decoy,0,-11.1302,-8.04,-3.74,-7.649783362345512
CCOc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N(C)OC)cc3)sc2C)cc1,C45452458_decoy,CP3A4,Decoy,0,-10.3134,-7.14,-2.73,-7.335011537373298
C[C@@H](C(=O)NCCOc1ccc(-c2cccs2)nn1)n1nc(-c2ccc(F)cc2)ccc1=O,C49059761_decoy,CP3A4,Decoy,0,-8.42027,-9.96,-3.14,-8.655622323739275
CC(C)CCNC(=O)[C@@H](C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1,C04161180_decoy,CP3A4,Decoy,0,-8.45962,-9.64,-2.57,-8.444966685701731
CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,C57641419_decoy,CP3A4,Decoy,0,-9.42835,-9.73,-3.06,-11.39438578764104
CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1,C13494499_decoy,CP3A4,Decoy,0,-9.30533,-9.96,-2.11,-9.4698776942582
CCCN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1nnc(-c2ccco2)o1,C19536610_decoy,CP3A4,Decoy,0,-8.54209,-8.87,-2.75,-7.207567443038319
CC(C)c1noc(CCCNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)n1,C58104688_decoy,CP3A4,Decoy,0,-8.07126,-8.7,-2.07,-6.937052096842784
O=C(CCCc1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,C59014439_decoy,CP3A4,Decoy,0,-8.77697,-9.08,-1.27,-7.800172812248492
CC(C)CCSc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1[N+](=O)[O-],C59305826_decoy,CP3A4,Decoy,0,-7.2292,-9.42,-3.29,-7.366104031143602
CCn1c(SCC(=O)Nc2ccccc2CN2C[C@@H](C)O[C@@H](C)C2)nnc1-c1ccco1,C59308533_decoy,CP3A4,Decoy,0,-9.42652,-9.13,-4.59,-7.978124373588659
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,C06134155_decoy,CP3A4,Decoy,0,-9.0013,-8.72,-1.33,-7.86898611184325
CCOc1ccc(N2C[C@@H](CNC(=O)Nc3cc(OCC)c(OCC)c(OCC)c3)CC2=O)cc1,C09039700_decoy,CP3A4,Decoy,0,-10.3366,-8.91,-2.56,-8.391673463502103
Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccccc4)nn23)cc1,C09116722_decoy,CP3A4,Decoy,0,-9.81548,-10.04,-2.42,-7.735428245012798
CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cc(C)ccc1C,C09510110_decoy,CP3A4,Decoy,0,-10.5153,-7.94,-3.27,-8.12392083650431
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccccc2NCc2ccco2)c1,C09562565_decoy,CP3A4,Decoy,0,-9.39695,-9.12,-2.78,-8.30777005536214
COC(=O)c1c(NC(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)sc(C)c1C,C09962286_decoy,CP3A4,Decoy,0,-11.1926,-8.89,-3.04,-9.21630406340518
CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3[nH]2)sc(C(=O)N(CC)CC)c1C,C11226693_decoy,CP3A4,Decoy,0,-9.98994,-9.19,-4.42,-8.703926714954266
C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)cc1,C11475731_decoy,CP3A4,Decoy,0,-9.21446,-7.96,-2.51,-8.556095087887627
Cc1ccc(Oc2ccccc2NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1,C12202083_decoy,CP3A4,Decoy,0,-9.23824,-10.66,-1.67,-9.610008676975632
O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1Cl,C12541509_decoy,CP3A4,Decoy,0,-8.68408,-8.75,-4.13,-7.345774471154928
Cc1ccc(NC(=O)[C@H](OC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1,C12643937_decoy,CP3A4,Decoy,0,-8.52986,-10.85,-4.18,-9.014642881105695
CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,C13503108_decoy,CP3A4,Decoy,0,-8.82327,-8.91,-5.76,-8.608977328101922
CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1,C14653904_decoy,CP3A4,Decoy,0,-11.2133,-7.6,-4.09,-10.03806127595519
CCOC(=O)c1ccc(NC(=O)[C@@H](CCSC)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,C14830790_decoy,CP3A4,Decoy,0,-9.59159,-7.51,-4.45,-10.021743820651103
COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)cc1,C16257673_decoy,CP3A4,Decoy,0,-9.89325,-9.7,-3.22,-8.407006566885952
CCCNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)s1,C19284338_decoy,CP3A4,Decoy,0,-11.5318,-9.22,-1.57,-8.932193088899716
C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1c(C)nn(C(C)C)c1C,C20805162_decoy,CP3A4,Decoy,0,-11.1645,-9.39,-2.95,-9.271160034939156
C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1nnc(SC(C)C)s1,C20831014_decoy,CP3A4,Decoy,0,-11.2123,-9.27,-3.49,-11.9147963513569
CCOc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1OCCOc1ccccc1,C21174446_decoy,CP3A4,Decoy,0,-9.5781,-9.8,-1.67,-8.593521168489179
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F,C21461606_decoy,CP3A4,Decoy,0,-8.22951,-9.46,-5.02,-8.512553993759198
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CNC(=O)c1ccccc1OC,C21470738_decoy,CP3A4,Decoy,0,-9.30534,-8.36,-3.51,-9.685552616149238
CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3ccc(F)cc3)o2)NC(=O)N[C@H]1c1ccco1,C21794202_decoy,CP3A4,Decoy,0,-8.89113,-9.63,-4.29,-8.376883353993094
C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N[C@H](C)c1ccccc1,C22053734_decoy,CP3A4,Decoy,0,-9.6376,-10.39,-2.89,-8.83756153943191
CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1,C22358025_decoy,CP3A4,Decoy,0,-9.19611,-8.61,-2.82,-7.913192993035898
O=C(COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1OC(F)F,C23636090_decoy,CP3A4,Decoy,0,-8.39099,-8.56,-3.49,-7.597201530393413
CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)n1,C24913741_decoy,CP3A4,Decoy,0,-9.73582,-7.73,-3.75,-8.420860977260578
CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1,C28121038_decoy,CP3A4,Decoy,0,-6.84988,-9.27,-3.04,-7.691605728182438
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)sc(C(=O)NC)c1C,C28852079_decoy,CP3A4,Decoy,0,-9.40722,-8.7,-2.87,-8.716825390838714
CCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)ncn2)CC1,C33312100_decoy,CP3A4,Decoy,0,-10.0534,-8.55,-2.68,-7.061391229004608
CCOc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CC[NH+](CC)CC)ccc1O,C33523015_decoy,CP3A4,Decoy,0,-9.8506,-9.27,-4.25,-10.139367207263186
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCC[NH+](C)C)N2[C@@H]1c1cccc(OC)c1OC,C35696182_decoy,CP3A4,Decoy,0,-9.34397,-7.23,-2.68,-8.025939199435518
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCC[NH+](C)C)N2[C@H]1c1ccc(OC)c(OC)c1,C36058625_decoy,CP3A4,Decoy,0,-10.0766,-7.4,-4.42,-8.717325542307496
CCCCCn1c(CCC(=O)Nc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2CCCC,C36312244_decoy,CP3A4,Decoy,0,-8.57653,-8.72,-3.11,-8.544175699290767
CCC/C=C/[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)c1ccc(O)cc1,C36500305_decoy,CP3A4,Decoy,0,-9.99254,-9.25,-4.21,-9.453713832646992
CCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,C08589362_decoy,CP3A4,Decoy,0,-9.92008,-9.87,-3.34,-10.481238881623906
CCOc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1OCC,C39211251_decoy,CP3A4,Decoy,0,-7.49421,-8.32,-3.51,-6.893488696729321
COC[C@H](C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,C39565144_decoy,CP3A4,Decoy,0,-9.4916,-8.59,-4.7,-7.468272114354486
C=CCn1c(CC(=O)Nc2ccccc2OCC)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1,C39757180_decoy,CP3A4,Decoy,0,-9.88814,-10.09,-3.67,-8.685380850279703
CCOC(=O)[C@H]1[C@@H](C)[C@H](C(=O)OC)S[C@@H]1NC(=O)CSc1nc(Cc2ccccc2)n[nH]1,C39935730_decoy,CP3A4,Decoy,0,-9.08476,-8.69,-2.82,-8.052944187223167
CCOc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C([O-])C(=O)N2CCC[NH+](CC)CC)ccc1O,C40004106_decoy,CP3A4,Decoy,0,-10.3872,-8.88,-3.5,-9.41641609891088
CCOCCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc2c1CCCC2,C46086000_decoy,CP3A4,Decoy,0,-10.8831,-8.45,-2.73,-9.247717843142349
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C,C59177119_decoy,CP3A4,Decoy,0,-9.44162,-9.68,-2.5,-10.66055955815445
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(C)cc3)n2C)cc1,C59178360_decoy,CP3A4,Decoy,0,-9.60352,-9.46,-3.79,-7.644191079906416
C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC,C59178819_decoy,CP3A4,Decoy,0,-10.3963,-10.14,-3.37,-10.313192094342222
Cc1ccc(-c2cnc(CCC(=O)NCc3ccccc3OCC(=O)NC[C@H]3CCCO3)o2)cc1,C59411985_decoy,CP3A4,Decoy,0,-9.25428,-10.38,-2.91,-8.829010330702722
C=CCOc1cccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,C59443664_decoy,CP3A4,Decoy,0,-10.4156,-10.16,-3.83,-9.543949897376352
CCOc1ccccc1/C=N/NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,C59443727_decoy,CP3A4,Decoy,0,-9.44896,-10.11,-4.26,-9.314502907448023
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCOc3ccccc3C)n2N)c1,C60133049_decoy,CP3A4,Decoy,0,-9.82824,-8.28,-2.62,-7.881770937078606
CCOC(=O)Cc1csc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)n1,C62001362_decoy,CP3A4,Decoy,0,-10.5367,-9.22,-2.63,-10.49167887967768
CCN(CC)S(=O)(=O)c1ccc(Oc2cc(C)ccc2C(C)C)c(NC(=O)CCNC(C)=O)c1,C22368960_decoy,CP3A4,Decoy,0,-10.3712,-8.63,-3.85,-8.86974405046071
Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(C)n1Cc1ccccc1,C08708076_decoy,CP3A4,Decoy,0,-10.542,-9.18,-2.31,-8.330195506375208
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]23)cc1,C09332422_decoy,CP3A4,Decoy,0,-9.7888,-9.92,-3.16,-7.794716914187869
Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc2c1,C09504721_decoy,CP3A4,Decoy,0,-10.4033,-8.63,-2.74,-9.106712781585689
COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C09505641_decoy,CP3A4,Decoy,0,-10.711,-7.46,-5.36,-7.930969753449495
C[NH+](C)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3,C10066011_decoy,CP3A4,Decoy,0,-10.3852,-10.73,-4.22,-9.572326663551255
Cc1c(Cl)ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12,C10100503_decoy,CP3A4,Decoy,0,-10.1207,-7.79,-3.07,-8.43022562271454
Cc1ccc(-n2c(C)cn3c4c(=O)n(C[C@H](C)C[NH+]5CCc6ccccc6C5)c(=O)n(C)c4nc23)cc1,C10106629_decoy,CP3A4,Decoy,0,-8.44579,20.75,-1.62,5.077634017481027
Cc1cn2c3c(=O)n(CCC[NH+]4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1,C10108328_decoy,CP3A4,Decoy,0,-9.80035,-9.35,-1.67,-8.488066903052676
C[NH+](C)CCCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1nc2c(F)cccc2s1,C10751730_decoy,CP3A4,Decoy,0,-10.0541,-7.72,-3.03,-8.2203378435617
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(F)cc3s2)cc1,C12140799_decoy,CP3A4,Decoy,0,-9.9531,-8.77,-2.39,-8.929742727573599
O=C(c1ccc2c(c1)OCO2)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3,C14983230_decoy,CP3A4,Decoy,0,-9.85802,-10.88,-2.63,-8.943054311970858
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=C[NH+]2[C@@H]3C(=O)c2cccc([N+](=O)[O-])c2)cc1,C09348902_decoy,CP3A4,Decoy,0,-8.97266,-10.47,-3.4,-8.321884250213548
C[NH+](C)CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3,C21137411_decoy,CP3A4,Decoy,0,-10.5272,-10.54,-3.23,-8.016410643811879
CCn1c(-c2ccco2)nn(C[NH+]2CCN(Cc3csc(-c4ccc(OC)cc4)n3)CC2)c1=S,C22419722_decoy,CP3A4,Decoy,0,-9.43042,-8.29,-2.89,-7.3086088437526096
COc1ccccc1-c1nn(C[NH+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)c(=S)n1C,C23245511_decoy,CP3A4,Decoy,0,-9.91577,-9.46,-2.85,-8.903271534709068
COc1cc(-c2nn(C[NH+]3CCN(Cc4ccc(Cl)s4)CC3)c(=S)o2)cc(OC)c1OC,C23325556_decoy,CP3A4,Decoy,0,-11.3789,-7.89,-1.82,-8.500520274195138
Cc1cc(C[NH+]2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)on1,C24527764_decoy,CP3A4,Decoy,0,-10.564,-8.21,-4.05,-8.64729292192559
O=C(C[NH+](Cc1ccco1)Cc1cccs1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21,C27364935_decoy,CP3A4,Decoy,0,-9.93406,-9.3,-2.8,-8.925876887663884
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S,C33811953_decoy,CP3A4,Decoy,0,-9.68733,-8.34,-3.74,-8.656074895994548
C=CCSc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c2c3c(sc2n1)COC(C)(C)C3,C34750002_decoy,CP3A4,Decoy,0,-12.4407,-7.83,-2.7,-8.502853440457674
Cc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1,C34756966_decoy,CP3A4,Decoy,0,-9.12249,-9.89,-2.13,-9.310593832197858
C[NH+]1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)CC1,C34758002_decoy,CP3A4,Decoy,0,-9.20259,-10.98,-4.37,-8.050727166713706
O=C(CC[NH+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,C34830043_decoy,CP3A4,Decoy,0,-10.4971,12.25,-3.49,0.8079790279504993
C[C@H](C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)[NH+]1CCc2sccc2[C@@H]1c1ccccc1,C34830137_decoy,CP3A4,Decoy,0,-11.2474,24.89,-1.57,5.341877128919275
Cc1cccc(S(=O)(=O)N2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)c1,C35919967_decoy,CP3A4,Decoy,0,-9.67647,-11.19,-2.32,-8.554741987917277
Cc1ccc(-n2c(SCC(=O)N3CC[NH+]([C@H](C)c4ccccc4)CC3)nc3ccccc3c2=O)nc1,C36007523_decoy,CP3A4,Decoy,0,-8.9544,-9.63,-4.25,-7.838459591801129
CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CC[NH+](CC)CC2)SC1=S,C33812654_decoy,CP3A4,Decoy,0,-10.5915,-8.51,-2.89,-9.267212825240527
COc1ccc(C2=N[NH+]=C(N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)SC2)cc1,C38553049_decoy,CP3A4,Decoy,0,-8.59793,7.37,-3.08,-0.4476926373717568
O=C1[NH+]=c2cc3c(cc2=C[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCCO3,C39324825_decoy,CP3A4,Decoy,0,-9.80041,-11.45,-3.51,-9.17430768083104
Cc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@@H]2C=c3cc4c(cc3=[NH+]C2=O)OCCO4)cc1Cl,C39325326_decoy,CP3A4,Decoy,0,-10.2283,-10.59,-2.77,-9.736501153030758
Cc1ccc2c(c1)=C[C@H](CN(CCc1ccccc1C)S(=O)(=O)c1ccc3c(c1)OCCO3)C(=O)[NH+]=2,C39325425_decoy,CP3A4,Decoy,0,-8.92072,-11.04,-3.41,-8.441526750905986
Cc1cccc2c1=[NH+]C(=O)[C@H]([C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cccnc1)C=2,C39710911_decoy,CP3A4,Decoy,0,-10.4868,-11.78,-3.19,-11.799047151366564
Cc1ccccc1[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1,C40427274_decoy,CP3A4,Decoy,0,-9.48855,-11.25,-2.87,-9.25318016006257
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1,C40561057_decoy,CP3A4,Decoy,0,-9.47058,-8.37,-3.76,-9.127078108511972
Cc1ccccc1-n1nc(C)c(C[NH+](C)Cn2nc(COc3ccccc3Cl)n(C)c2=S)c1C,C62564187_decoy,CP3A4,Decoy,0,-10.7895,-9.95,-3.26,-9.37236633283645
COc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)c1OC,C63138257_decoy,CP3A4,Decoy,0,-9.58122,-11.15,-1.92,-9.62279702869757
COc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N23)cc1OC,C63138450_decoy,CP3A4,Decoy,0,-10.0854,-11.64,-2.67,-9.099120590152172
COc1ccc([C@@H]2[C@@H]3N=C4C=CC=C[C@H]4[C@@H]3C[C@H]3C(=O)N(CCC4=c5ccccc5=[NH+]C4)CC(=O)N23)cc1,C63139105_decoy,CP3A4,Decoy,0,-9.86982,-11.33,-2.34,-9.38616363454162
COc1ccc(CN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1,C63139284_decoy,CP3A4,Decoy,0,-9.23297,-9.83,-3.04,-8.29383782249647
COc1ccc(CN2CC(=O)N3[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc1,C63139290_decoy,CP3A4,Decoy,0,-9.22044,-11.07,-3.11,-8.585586890273909
COc1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc(OC)c1OC,C63139725_decoy,CP3A4,Decoy,0,-7.97958,-8.94,-2.12,-8.307061416883373
COc1ccc(CCN2CC(=O)N3[C@H](CCc4ccccc4)[C@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc1OC,C63140074_decoy,CP3A4,Decoy,0,-9.92219,-11.47,-3.76,-10.14350743597797
CCOc1ccccc1[C@H]1[C@@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(Cc3ccc(OC)c(OC)c3)CC(=O)N21,C63140452_decoy,CP3A4,Decoy,0,-10.1027,-10.67,-3.26,-11.155191885598883
COc1cc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)ccc1OC(C)C,C63141029_decoy,CP3A4,Decoy,0,-10.5162,-9.93,-3.27,-9.497923343060942
COc1ccc(CCN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@H]4[C@@H]3c3ccccc3OC)C2=O)cc1OC,C63141649_decoy,CP3A4,Decoy,0,-9.1034,-10.26,-2.0,-8.462425369349113
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@@H](c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1CCc1ccc(Cl)cc1,C63141819_decoy,CP3A4,Decoy,0,-9.40117,-10.55,-2.36,-8.32856786561692
CCOc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N32)cc1OC,C63142092_decoy,CP3A4,Decoy,0,-10.6967,-8.88,-3.97,-8.403692960921308
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCOC(C)C)C(=O)[C@]2(C)[C@H]2[NH+]=c3ccccc3=C12,C63372342_decoy,CP3A4,Decoy,0,-10.6817,-9.52,-4.0,-10.361389087788202
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCC3=c4ccccc4=[NH+]C3)CC2)c(C)c1,C63814609_decoy,CP3A4,Decoy,0,-9.83407,-10.85,-3.77,-9.093384331795376
COc1ccc(CCN2CC(=O)N3[C@H](CC4=c5ccccc5=[NH+][C@H]4[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1,C64348631_decoy,CP3A4,Decoy,0,-9.41169,-11.68,-3.73,-8.770960791351548
COc1ccc2cc(C3=N/C(=C/c4ccc(Cl)cc4)C(=O)O3)sc(=O)c2c1OC,C01454362_decoy,CP3A4,Decoy,0,-9.5669,-9.59,-2.99,-8.076180332434935
O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1,C00855107_decoy,CP3A4,Decoy,0,-7.4673,-8.86,-4.27,-7.007404484153354
CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2,C02094940_decoy,CP3A4,Decoy,0,-8.61457,-4.54,-3.11,-4.27979878773401
Cc1sc2nc(S[C@H](C)c3nnc(-c4ccccc4)o3)n(C(C)C)c(=O)c2c1C,C08772662_decoy,CP3A4,Decoy,0,-9.07734,-9.63,-3.17,-7.492337831597891
N#C[C@H](c1ccc([N+](=O)[O-])cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,C01389524_decoy,CP3A4,Decoy,0,-6.72532,-9.43,-5.03,-7.5002463446060785
Cc1ccc(S(=O)(=O)Oc2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1,C08855444_decoy,CP3A4,Decoy,0,-9.03505,-10.81,-3.03,-8.216797040498685
Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc4c(c3)OCCO4)sc2c1,C09149372_decoy,CP3A4,Decoy,0,-8.72479,-9.27,-3.2,-8.089645938784612
C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S,C09186616_decoy,CP3A4,Decoy,0,-9.37498,-9.05,-2.05,-7.914364270047524
O=c1cc(CSc2nnc(-c3sc4ccccc4c3Cl)o2)nc2sccn12,C09284441_decoy,CP3A4,Decoy,0,-11.8679,-9.71,-2.33,-10.445037156479758
O=c1/c(=C\c2ccccc2OS(=O)(=O)c2ccccc2)sc2nc3ccccc3n12,C08984177_decoy,CP3A4,Decoy,0,-7.99654,-9.97,-3.64,-8.140859937476117
CCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(OC)c21,C09325938_decoy,CP3A4,Decoy,0,-9.41978,-8.21,-2.86,-7.483162740229452
Cc1nc(OCC(=O)N(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2,C12324153_decoy,CP3A4,Decoy,0,-9.0826,-10.16,-4.48,-8.086381282171951
O=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2CCc2ccccc21,C01340435_decoy,CP3A4,Decoy,0,-8.87443,-9.93,-2.93,-8.067351949841862
CCOC(=O)c1cccc(N2CSC3=C(C#N)[C@H](c4ccc(C)cc4)CC(=O)N3C2)c1,C09409328_decoy,CP3A4,Decoy,0,-10.0699,-8.96,-3.83,-7.5206432935808545
C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,C02273942_decoy,CP3A4,Decoy,0,-7.83918,-9.99,-2.14,-7.917515726809645
CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccco1,C01160166_decoy,CP3A4,Decoy,0,-9.11452,-9.67,-3.29,-9.391335785290243
Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3,C16382054_decoy,CP3A4,Decoy,0,-6.24581,-8.27,-1.7,-6.232507187465802
O=c1ccc(-c2ccc(F)cc2)nn1Cc1nc(-c2ccc(Br)cc2)no1,C16845628_decoy,CP3A4,Decoy,0,-7.77358,-8.9,-2.98,-5.944781998545075
COc1cc([C@@H]2CC(C)=Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc(OC)c1OC,C17094632_decoy,CP3A4,Decoy,0,-9.2018,-9.3,-3.21,-7.493379210440013
Cc1cccc(N2CCN([C@H](c3ccccc3F)c3nnnn3C3CCCC3)CC2)c1C,C13503945_decoy,CP3A4,Decoy,0,-9.19166,-10.96,-1.37,-10.694588228276846
Cn1c(SCc2cc(=O)n3ccccc3n2)nc2cc(-c3ccccc3)sc2c1=O,C23127069_decoy,CP3A4,Decoy,0,-9.59433,-10.76,-3.71,-8.218437387702076
COc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1OC,C27028916_decoy,CP3A4,Decoy,0,-8.97301,-9.21,-4.32,-6.17656725690381
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)c1C,C33169421_decoy,CP3A4,Decoy,0,-8.79678,-10.94,-2.48,-8.07092955315449
COc1cc(/C=C(/C#N)c2ccc(I)cc2)c([N+](=O)[O-])cc1OC,C33390550_decoy,CP3A4,Decoy,0,-6.96569,-7.84,-3.22,-6.104106481560695
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1-c1ccccc1,C20882569_decoy,CP3A4,Decoy,0,-7.85185,-9.63,-2.79,-8.997086954441627
C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C,C20882572_decoy,CP3A4,Decoy,0,-9.74479,-10.42,-2.87,-9.033433456517194
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1,C36338756_decoy,CP3A4,Decoy,0,-8.11988,5.28,-2.17,-1.0375568990346575
COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1,C36739800_decoy,CP3A4,Decoy,0,-9.68865,-9.57,-3.08,-8.3242676976003
COCCn1/c(=N\C(=O)c2cc(C)n(C(C)C)n2)sc2cc(Br)ccc21,C38508124_decoy,CP3A4,Decoy,0,-8.81094,-8.82,-2.73,-7.265515505001269
CC[C@H](C)N1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(C)=C(C#N)C1=O,C38604667_decoy,CP3A4,Decoy,0,-9.41277,-9.45,-3.23,-8.124054938840413
O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O)N1CCCC1,C38655237_decoy,CP3A4,Decoy,0,-8.38784,-9.28,-2.7,-8.81178671003746
Cc1ccccc1-n1c(SCc2noc(-c3ccsc3)n2)nc2ccccc2c1=O,C39554289_decoy,CP3A4,Decoy,0,-9.053,-10.49,-2.02,-8.891499757236586
CCCc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2)s1,C39838661_decoy,CP3A4,Decoy,0,-8.72574,19.76,-1.98,3.989652985708873
CCCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@]12C(=O)N(CC)c1ccccc12,C39890649_decoy,CP3A4,Decoy,0,-8.31673,-9.13,-1.96,-7.841314544958642
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CC=C,C39890786_decoy,CP3A4,Decoy,0,-8.09019,-9.87,-0.61,-7.699587523317244
Cc1csc2nc(CSc3nnc(-c4csc5ccccc45)n3C)cc(=O)n12,C39968350_decoy,CP3A4,Decoy,0,-11.2735,-9.61,-3.61,-9.315008187335708
O=C1/C(=C/c2ccc(OC(=O)[C@@H]3COc4ccccc4O3)cc2)Oc2ccc(Cl)cc21,C40129230_decoy,CP3A4,Decoy,0,-8.29974,-10.29,-3.77,-7.3594141850051376
Cc1ccc2c(c1C)O/C(=C/c1ccc(OC(=O)[C@@H]3COc4ccccc4O3)cc1)C2=O,C40129349_decoy,CP3A4,Decoy,0,-9.57776,-10.21,-2.95,-7.623536488026765
CN(C(=O)C1CCN(c2ccc(-c3noc(C4CC4)n3)cc2F)CC1)C1CCCCC1,C40901779_decoy,CP3A4,Decoy,0,-9.05715,-6.44,-3.62,-6.367534927517938
Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccccc2C)C3)cc1C,C56913325_decoy,CP3A4,Decoy,0,-8.78307,17.29,-2.5,3.336525425092352
O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(C[C@H]1CCCO1)C3,C13719560_decoy,CP3A4,Decoy,0,-10.3651,-8.47,-0.9,-7.416250490071399
Cc1cccc(N(C)C(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c1,C57491251_decoy,CP3A4,Decoy,0,-8.7,-9.12,-5.11,-7.960562192949942
Cc1nc(-c2ccc(OS(=O)(=O)c3ccc(Br)cc3Cl)cc2)no1,C25875091_decoy,CP3A4,Decoy,0,-9.30974,-8.32,-2.05,-6.899866282892455
O=S(=O)(Oc1ccc2ccccc2c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,C58645941_decoy,CP3A4,Decoy,0,-9.32377,-10.01,-3.75,-7.706474433930474
Cc1ccc(C(=O)N2CCN(C(=O)c3sc(-c4ccco4)nc3-c3ccccc3)CC2)cc1,C32357595_decoy,CP3A4,Decoy,0,-9.16413,-9.43,-4.73,-7.811906008113305
COc1c(Cl)cc(Cl)cc1[C@@H](c1nnnn1-c1ccc(C)cc1)N1CCCCC1,C13575257_decoy,CP3A4,Decoy,0,-9.00457,-9.91,-3.56,-8.52984040179135
O=C(c1cc2c(s1)CCC2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,C20934901_decoy,CP3A4,Decoy,0,-7.16061,-9.73,-2.39,-8.225243316728074
CCC1=CO[C@](CC)([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1,C13511956_decoy,CP3A4,Decoy,0,-9.03559,-4.7,-1.86,-4.3330831515759805
Cc1ccc(/C=C2\Oc3cc(OCc4cc(Cl)cc5c4OCOC5)ccc3C2=O)o1,C41507930_decoy,CP3A4,Decoy,0,-9.94771,-10.03,-3.62,-8.028063211848979
Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccsc2c1=O,C64438844_decoy,CP3A4,Decoy,0,-9.14789,-7.76,-3.21,-6.778753775862039
CC[NH+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1,C04231324_decoy,CP3A4,Decoy,0,-8.41695,-9.67,-1.48,-8.671149791521058
Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3F)cc2c1,C04231354_decoy,CP3A4,Decoy,0,-8.79812,-10.36,-5.49,-8.695140952152656
C[NH+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1nc2ccccc2s1,C07690092_decoy,CP3A4,Decoy,0,-9.40207,-9.34,-2.0,-7.9412322886631665
CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc(C)c1C,C08705860_decoy,CP3A4,Decoy,0,-8.98516,-8.9,-1.24,-7.73294694822485
Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1,C09135500_decoy,CP3A4,Decoy,0,-9.32956,-10.09,-4.02,-8.114066104997255
CC(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2ccccc2Br)cc1,C03324715_decoy,CP3A4,Decoy,0,-8.11401,-8.05,-0.9,-6.916748619647926
CN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)[NH+]2CCCC2)cc1,C10020176_decoy,CP3A4,Decoy,0,-9.75969,-9.25,-2.91,-8.315737487818124
C[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1,C11718672_decoy,CP3A4,Decoy,0,-9.11903,-7.98,-2.36,-7.015293395041495
Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccccc1F)[NH+]1CCc2ccccc2C1,C11898416_decoy,CP3A4,Decoy,0,-8.42627,-9.77,-2.83,-8.422762459230084
Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1cccc(F)c1)[NH+]1CCc2ccccc2C1,C11898427_decoy,CP3A4,Decoy,0,-7.96366,-9.21,-3.6,-7.736362809355881
CCc1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[NH+]2CCc3ccccc3C2)cc1,C11898448_decoy,CP3A4,Decoy,0,-8.88521,-9.63,-2.7,-8.698323861178595
Cc1cccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[NH+]2CCc3ccccc3C2)c1C,C11898477_decoy,CP3A4,Decoy,0,-8.57466,-10.78,-3.83,-8.283050274568057
C[C@H](Cc1ccsc1)[NH2+]C1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1,C12455940_decoy,CP3A4,Decoy,0,-10.729,-7.31,-2.22,-7.655047771113439
CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC(C)(C)[NH2+]1,C12755657_decoy,CP3A4,Decoy,0,-9.2245,-9.78,-3.26,-7.353085453199554
CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@H]3CCc4cc(C#N)ccc4C3)CC1)O2,C13489963_decoy,CP3A4,Decoy,0,-10.8305,0.35,-2.3,-3.855818119406676
C[C@@H]1C[C@@H](C)C[NH+](Cc2csc(NC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)n2)C1,C14528657_decoy,CP3A4,Decoy,0,-10.6063,-9.92,-2.19,-6.991135422489673
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O,C08994218_decoy,CP3A4,Decoy,0,-8.80474,-9.83,-2.76,-7.486853865335967
COc1ccc(C[NH+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1CO,C19574865_decoy,CP3A4,Decoy,0,-8.45708,-9.01,-1.09,-8.156710108773375
O=c1nc(C[NH+]2CCN(c3ccc(O)cc3)CC2)[nH]c2scc(-c3ccccc3)c12,C21131076_decoy,CP3A4,Decoy,0,-9.19363,-9.49,-1.96,-7.573927822964049
CC[NH+](CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C)Cc1ccc(Cl)s1,C27359704_decoy,CP3A4,Decoy,0,-11.0896,-8.39,-4.23,-8.522015375072518
O[C@H](CN1CCN(c2ccccc2)CC1)Cn1nc(-c2ccccc2)c2c1CC[NH2+]C2,C28458769_decoy,CP3A4,Decoy,0,-7.89815,-5.46,-2.01,-4.229727908622033
C[NH+]1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)CC1,C20503674_decoy,CP3A4,Decoy,0,-10.1142,-10.6,-1.58,-9.638090278534294
Cc1cc2oc(=O)cc(C[NH+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)c2cc1Cl,C32542342_decoy,CP3A4,Decoy,0,-8.99714,-10.8,-3.75,-8.049158089731188
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)[nH]/c2=N\C(=O)C[NH2+]C[C@H]2CCCO2)cc1,C36039468_decoy,CP3A4,Decoy,0,-7.25362,-9.49,-2.16,-7.83660762905025
Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C,C20109180_decoy,CP3A4,Decoy,0,-8.97179,-9.11,-3.74,-8.044148274666906
C[C@@H]([C@H]1NN[C@H](SCC(=O)[C@@H]2C=CC=N2)N1c1ccc(F)cc1)[NH+]1CCCCC1,C39425490_decoy,CP3A4,Decoy,0,-9.18529,-9.09,-1.32,-7.03692265731335
CC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2,C39601412_decoy,CP3A4,Decoy,0,-8.29946,-9.02,-4.26,-7.078357296256835
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2,C39637436_decoy,CP3A4,Decoy,0,-10.723,-10.41,-1.09,-9.246614877762116
CC[C@H](COC)NC(=O)[C@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2,C39637898_decoy,CP3A4,Decoy,0,-9.14062,-8.86,-2.64,-10.456799678878916
O=C(NCc1ccc2c(c1)CCO2)[C@H]1CN(C(=O)[C@H]2CC=CCC2)CC12CC[NH2+]CC2,C39668327_decoy,CP3A4,Decoy,0,-9.80368,-9.26,-3.0,-8.408487593878199
O=C(NCc1ccc2c(c1)CCO2)[C@H]1CN(C(=O)[C@@H]2CC=CCC2)CC12CC[NH2+]CC2,C39668329_decoy,CP3A4,Decoy,0,-9.7551,-9.7,-1.47,-8.305550756659112
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NC[C@H]2OCCc3ccccc32)C2(CC[NH2+]CC2)C1,C39668870_decoy,CP3A4,Decoy,0,-9.62034,-9.06,-2.22,-8.360342448798518
CCC(CC)C(=O)N1C[C@@H](C(=O)NC[C@@H]2OCCc3ccccc32)C2(CC[NH2+]CC2)C1,C39669019_decoy,CP3A4,Decoy,0,-9.91578,-9.2,-3.75,-9.074683228006444
Cc1ccc(C)c(CCNC(=O)[C@@H]2CN(C(=O)c3cccn3C)CC23CC[NH2+]CC3)c1,C39676988_decoy,CP3A4,Decoy,0,-9.2702,-10.13,-4.7,-9.235875234939645
C[C@H](NC(=O)CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)c1ccccc1,C39947162_decoy,CP3A4,Decoy,0,-9.45265,-9.2,-0.82,-7.724878458717139
C=CCNC(=O)[C@H]1C2=C(CCCC2)S[C@@H]1NC(=O)/C(C#N)=C/C1=c2ccccc2=[NH+]C1,C39992251_decoy,CP3A4,Decoy,0,-9.95162,-10.03,-3.2,-9.380894001540284
COC(=O)c1cc(Br)cc(Br)c1NC(=O)[C@@H]1C[NH2+]CCO1,C43709569_decoy,CP3A4,Decoy,0,-7.74551,-6.29,-3.32,-6.733899564323705
Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c(C)c1,C04330767_decoy,CP3A4,Decoy,0,-8.81838,-10.19,-3.36,-9.008553368440491
Nc1nc(N2CCCc3ccccc32)nc(CN2CCN(c3ccccc3F)CC2)[nH+]1,C19891058_decoy,CP3A4,Decoy,0,-10.3637,-11.15,-2.9,-7.226800965602641
O=c1[nH]c2c(cc1C[NH2+]C[C@@H]1CCCO1)c(-c1ccc(F)cc1)nn2-c1ccccc1,C26440837_decoy,CP3A4,Decoy,0,-9.26924,-9.38,-2.76,-8.647642189091304
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)C[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1,C29933525_decoy,CP3A4,Decoy,0,-9.84807,-8.93,-3.57,-8.688286148864911
COc1ccc2c(c1)=[NH+]CC=2CCNC(=O)c1ccc2c(c1)S[C@@H](n1cccc1)N2,C63279749_decoy,CP3A4,Decoy,0,-8.95755,-10.55,-3.34,-9.67442463695286
CC[NH+]1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O,C63384278_decoy,CP3A4,Decoy,0,-9.5412,-11.53,-2.7,-8.129851617801062
O=C1[C@@H]2[C@H](CC3=c4ccccc4=[NH+]C3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1,C63472817_decoy,CP3A4,Decoy,0,-7.0064,-5.05,-2.89,-3.4006866227422394
CC[NH+]1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O,C63479611_decoy,CP3A4,Decoy,0,-9.18414,-9.14,-2.58,-8.995115638931974
CC[NH+]1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1[C@H]1C(=O)N=C([O-])N(c2cccc3ccccc23)[C@H]1O,C63479770_decoy,CP3A4,Decoy,0,-8.3552,-11.01,-1.59,-7.310420678838908
C[C@H]1c2ccc(O)cc2OC(=O)[C@H]1CCC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1,C63490810_decoy,CP3A4,Decoy,0,-8.67708,-10.16,-1.86,-8.68938597319662
Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2cc(C(C)C)nc(N)n2)n1,C64053238_decoy,CP3A4,Decoy,0,-9.98981,-3.66,-3.16,-4.177047092605715
Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCC[NH+]=C2NCc1cccc(F)c1,C65074746_decoy,CP3A4,Decoy,0,-8.76887,-10.18,-1.89,-7.6001605897084
COC(=O)[C@H](C)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(Br)cc1F,C20716368_decoy,CP3A4,Decoy,0,-9.23357,-7.21,-4.04,-7.127606662925488
Cc1c([C@@H](O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,C02159905_decoy,CP3A4,Decoy,0,-7.28968,-7.71,-4.59,-5.648242026613245
CNC(=O)COC(=O)c1ccccc1I,C03320830_decoy,CP3A4,Decoy,0,-6.42492,-5.69,-1.87,-4.48326774215542
CC(C)NC(=O)c1ccc(C[S@+]([O-])c2ccccc2Cl)o1,C06895461_decoy,CP3A4,Decoy,0,-7.41769,-8.18,-2.49,-5.580128044393471
Cc1cc(/C=C/C(=O)N[C@@H]2CCOc3ccccc32)c(C)n1C1CC1,C07312734_decoy,CP3A4,Decoy,0,-8.36114,-8.57,-1.63,-8.535104219397788
Cc1cc(F)ccc1NC(=O)CS[C@@H]1CCS(=O)(=O)C1,C07922252_decoy,CP3A4,Decoy,0,-7.4678,-8.08,-1.32,-6.330409856372588
O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C[C@H]1CCCO1,C02320989_decoy,CP3A4,Decoy,0,-8.64432,-7.28,-3.84,-6.0271523588387375
O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccsc1,C08937272_decoy,CP3A4,Decoy,0,-7.07212,-7.55,-3.8,-5.338302099163268
COc1ccccc1[C@H]1Nc2c(C(=O)N(C)C)cccc2[C@H]2C=CC[C@H]21,C14546206_decoy,CP3A4,Decoy,0,-7.87513,-10.52,-1.52,-7.963729209874218
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCc1ccsc1,C15816431_decoy,CP3A4,Decoy,0,-7.85556,-7.09,-3.02,-5.692854300223946
O=S(=O)(/N=C1/NC[C@@H](CBr)S1)c1ccccc1,C06352516_decoy,CP3A4,Decoy,0,-7.12896,-7.14,-3.91,-5.581099654096262
C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)n1cc(Br)cn1,C28224614_decoy,CP3A4,Decoy,0,-7.71147,-8.11,-3.74,-6.27555826105574
Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CCSc2ccccc21,C31792891_decoy,CP3A4,Decoy,0,-8.09984,-8.1,-5.35,-6.337592212205046
O=C1CCC(NS(=O)(=O)c2cccc(Br)c2)CC1,C36880210_decoy,CP3A4,Decoy,0,-7.81422,-7.43,-2.08,-5.55594316918745
CS(=O)(=O)c1ccc(N[C@@H]2CSCc3ccccc32)cn1,C37273166_decoy,CP3A4,Decoy,0,-9.08868,-6.53,-2.98,-6.414986551843056
O=S(=O)(NC[C@H]1CCCO1)c1ccc(F)cc1Br,C37574977_decoy,CP3A4,Decoy,0,-7.29078,-7.36,-2.78,-5.458652104414675
Cc1ccc(C#CCO)cc1S(=O)(=O)N(C)[C@@H]1CCSC1,C37578428_decoy,CP3A4,Decoy,0,-8.96206,-6.2,-1.16,-6.113918174165778
Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCSC2)c(C#CCO)c1,C37578431_decoy,CP3A4,Decoy,0,-9.20819,-7.93,-3.33,-6.3071781855646405
O=C(CBr)Nc1c2c(nn1-c1ccccc1)CSC2,C04223291_decoy,CP3A4,Decoy,0,-8.15262,-6.99,-2.65,-7.1799657631241685
CN(Cc1ccc(O)cc1)C(=O)c1cc(Br)cn1C,C37996691_decoy,CP3A4,Decoy,0,-6.82328,-6.62,-3.1,-5.899217986911579
CCn1cc(Br)cc1C(=O)NCc1nc(C)cs1,C38091692_decoy,CP3A4,Decoy,0,-8.14744,-6.11,-5.39,-6.497081962898887
N#C/C(=C/c1cc(Br)cs1)C(=O)NC[C@@H]1CCCO1,C13124936_decoy,CP3A4,Decoy,0,-7.25515,-6.21,-4.53,-5.592424169408136
CCOC(=O)c1c(C)[nH]c2c(C)cc(Br)cc2c1=O,C39989013_decoy,CP3A4,Decoy,0,-6.84854,-7.24,-2.45,-5.332532548306696
COC1CC[NH+]([C@@](C)(C(=O)[O-])c2cccc(Br)c2)CC1,C41875231_decoy,CP3A4,Decoy,0,-6.79535,-7.69,-2.76,-6.351903806125355
O=S(=O)(c1ccccc1NC1CC[S+]([O-])CC1)C(F)F,C42337153_decoy,CP3A4,Decoy,0,-6.77859,-7.14,-2.69,-5.336684207753597
O=S(=O)(NC[C@H]1CCCO1)c1sccc1Br,C42350725_decoy,CP3A4,Decoy,0,-7.46967,-6.57,-1.55,-5.333978601204658
Cc1ncc(CNS(=O)(=O)c2ccc(Br)s2)s1,C42405688_decoy,CP3A4,Decoy,0,-7.22768,-5.41,-4.31,-5.485468893522844
O=S(=O)(c1ccc2c(c1)CCN2)N(CC(F)(F)F)C1CC1,C42782451_decoy,CP3A4,Decoy,0,-6.72132,-7.42,-1.97,-6.069103170959676
CS(=O)(=O)CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1,C44977682_decoy,CP3A4,Decoy,0,-7.754,-7.71,-2.69,-6.840053833838785
O=C(CN1CCCC1=O)NCc1cc(Br)cs1,C46256234_decoy,CP3A4,Decoy,0,-6.68518,-5.32,-1.32,-4.838934630280971
C[C@@H](NC(=O)[C@H](C)S(=O)(=O)c1ccccc1)c1ccccc1,C48548621_decoy,CP3A4,Decoy,0,-7.10654,-7.08,-3.8,-6.272921642300967
O=S(=O)(c1sccc1Br)N(CCO)C1CC1,C49060936_decoy,CP3A4,Decoy,0,-7.30124,-5.61,-1.6,-5.281009545698256
C[C@@]1(C(=O)Nc2ccc(CS(C)(=O)=O)cc2)CC1(Cl)Cl,C49497318_decoy,CP3A4,Decoy,0,-7.80764,-6.83,-2.46,-6.202918473272232
C[C@@H](CC#N)NS(=O)(=O)c1ccc(F)cc1Br,C50336694_decoy,CP3A4,Decoy,0,-7.14592,-7.28,-3.61,-5.493614919841341
O=S1(=O)N=C(NCc2ccc(F)c(Cl)c2)c2ccccc21,C53158887_decoy,CP3A4,Decoy,0,-7.73574,-8.96,-2.08,-5.938428169690976
CC[C@@H](CC#N)NS(=O)(=O)c1sccc1Br,C54178634_decoy,CP3A4,Decoy,0,-7.53424,-5.48,-2.44,-5.463607476077788
C[C@@H](Cc1cccc(Br)c1)NC(=O)c1ccn(C)c(=O)c1,C58268400_decoy,CP3A4,Decoy,0,-7.34042,-7.66,-1.43,-6.138802338164389
COc1ccc([C@H](O)c2ccc(Br)cn2)cc1OC,C61864383_decoy,CP3A4,Decoy,0,-8.63017,-6.32,-2.21,-4.993890099588528
O=C(Nc1nnc(CCBr)s1)c1ccc(F)cc1,C36238352_decoy,CP3A4,Decoy,0,-7.69836,-7.32,-5.46,-6.358567505107354
CCc1cccc(C)c1NC(=O)c1cccc(S(C)(=O)=O)c1,C03548589_decoy,CP3A4,Decoy,0,-7.69112,-7.29,-2.57,-7.095690628100432
C[C@@H]1N=C(c2ccc(CCNC(=O)C3=NC=CC3)s2)CS1,C64002922_decoy,CP3A4,Decoy,0,-7.73698,-6.52,-2.75,-5.944958097188937
C[C@H](CNC(=O)c1ccc(Br)s1)N1CCOCC1,C46269560_decoy,CP3A4,Decoy,0,-7.68844,-6.54,-3.41,-6.06911396421848
O[C@H](CN1CCN(c2ccccc2F)CC1)C1=C[C@@H]2N=CC=C2C=C1,C64538037_decoy,CP3A4,Decoy,0,-9.03647,-8.1,-2.57,-6.746603588417297
OC1CCC(c2nc(C3CC3)nn2-c2ccc(Cl)cc2)CC1,C65532815_decoy,CP3A4,Decoy,0,-8.92638,-8.27,-1.16,-7.845180142655477
COc1ccc(CN2C(=O)[C@@H](C)NC2=S)cc1Br,C65590517_decoy,CP3A4,Decoy,0,-6.94259,-6.82,-2.69,-5.0524586421595234
CN(CCc1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2,C55368920_decoy,CP3A4,Decoy,0,-8.02476,-8.91,-3.87,-6.6541448535927215
COc1c(Cl)cccc1NC(=O)c1ccc([S@+](C)[O-])cc1,C56286829_decoy,CP3A4,Decoy,0,-7.8655,-7.35,-4.57,-6.15771267734692
Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)C[C@H]1C=CCC1,C66438360_decoy,CP3A4,Decoy,0,-7.80591,-7.85,-1.84,-6.3281890115392905
Cc1ccc(F)c2c1N(C(=O)CCNC(=O)c1ccsc1)CCC2,C66786868_decoy,CP3A4,Decoy,0,-7.54698,-8.6,-2.3,-6.817621117818071
Cc1ncc(C(=O)Nc2sc(C)c(C)c2C(=O)C2CC2)s1,C66802639_decoy,CP3A4,Decoy,0,-8.11546,-6.91,-3.6,-6.297221756152907
O=C(CN1CCO[C@H](c2ccccc2F)C1)NCC(F)(F)F,C66847333_decoy,CP3A4,Decoy,0,-6.51581,-6.94,-3.76,-7.261150748085951
Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C,C06250970_decoy,CP3A4,Decoy,0,-9.22339,-11.16,-2.8,-8.825912262364193
Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](C[NH+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1,C08764810_decoy,CP3A4,Decoy,0,-10.335,-10.77,-3.89,-9.939443812415716
O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2ccco2)[NH+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12,C09356622_decoy,CP3A4,Decoy,0,-9.71456,-12.56,-3.58,-11.155995448278253
C[C@@H]1C[C@H](C)C[NH+](Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1,C09420766_decoy,CP3A4,Decoy,0,-9.96684,-10.1,-4.29,-8.079420395506896
O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1,C12376735_decoy,CP3A4,Decoy,0,-9.66386,-0.67,-0.87,-4.0880399789069575
CC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2oc3ccccc3c2NC(=O)c2cccs2)CC1,C15859388_decoy,CP3A4,Decoy,0,-9.60254,-10.07,-2.24,-10.081726760806951
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)C[NH+](C)C4CCCCC4)c3C#N)C(C)(C)C2)o1,C15912862_decoy,CP3A4,Decoy,0,-10.7482,-9.27,-3.44,-10.089093159999074
CN1CC[NH+](C2=C(NC34CC5CC(CC(C5)C3)C4)N(c3ccccc3Cl)C(=S)C23CCCCC3)CC1,C19831842_decoy,CP3A4,Decoy,0,-10.8136,-9.96,-3.11,-9.608832131167366
O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=[NH+]\c1ccc(Br)cc1,C20616544_decoy,CP3A4,Decoy,0,-10.2403,-8.25,-4.03,-7.484130685136638
CCc1c(C)sc2c1CC[NH+](CC(=O)Nc1ccc(Br)cc1F)[C@@H]2c1ccccc1,C21045546_decoy,CP3A4,Decoy,0,-9.45008,18.03,-3.71,3.809353914560617
O=C(C[NH+]1CCc2sccc2[C@@H]1c1cccs1)Nc1cc2c(cc1Br)OCCO2,C22064254_decoy,CP3A4,Decoy,0,-10.8543,-8.67,-1.0,-7.960942099486576
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,C22919990_decoy,CP3A4,Decoy,0,-9.50733,-10.27,-2.98,-10.392415469449794
Cc1cc[nH+]c(N2CCN(CC[C@H]3Cn4c(-c5cc(C)c(O)c(C)c5)c(C)c5cccc(c54)O3)CC2)c1,C26401823_decoy,CP3A4,Decoy,0,-11.0191,-11.93,-2.19,-8.557939986254786
Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCOCC5)cc(C)c4c3)CC2)c1,C15961152_decoy,CP3A4,Decoy,0,-11.5265,-9.14,-2.01,-7.983488701446863
COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC(SC)=NC2=[NH+]3)cc1,C09486953_decoy,CP3A4,Decoy,0,-10.4061,-10.37,-2.01,-8.497988509732354
CSC1=NC2=[NH+]C3=C([C@H](c4cccc(F)c4)Oc4ccc(C)cc43)[C@H](c3ccc(C)cc3)N2N1,C09345421_decoy,CP3A4,Decoy,0,-10.5752,-10.13,-2.98,-8.860160050837596
CSC1=NC2=[NH+]C3=C([C@H](c4cccc(Cl)c4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1,C02398785_decoy,CP3A4,Decoy,0,-10.6328,-11.19,-3.9,-9.186340360279717
CSC1=NC2=[NH+]C3=C([C@@H](c4ccccc4F)Oc4ccccc43)[C@@H](c3ccc(F)cc3)N2N1,C02257810_decoy,CP3A4,Decoy,0,-10.3631,-9.56,-3.42,-8.234131866210053
C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(=O)cc21,C38545691_decoy,CP3A4,Decoy,0,-9.83448,-10.11,-1.43,-9.074040440825671
O=C(Nc1cccc2c1C(=O)c1cccc3c1=C2[C@H](C(=O)c1ccccc1)C(=O)[NH+]=3)c1ccccc1,C08870635_decoy,CP3A4,Decoy,0,-8.07476,-11.97,-3.58,-7.729980842329621
COc1cc(/C=N/N2C(=S)N=[NH+][C@H]2c2ccc(Cl)cc2Cl)cc(Br)c1O,C38926377_decoy,CP3A4,Decoy,0,-10.2342,-7.04,-2.39,-6.523978190001561
COc1cc(/C=N/N2C(=S)N=[NH+][C@@H]2c2ccccc2Br)cc(Br)c1O,C38989468_decoy,CP3A4,Decoy,0,-9.18595,-7.42,-3.29,-6.43248346125676
O=C(/N=C1/N=[NH+][C@H](c2ccccc2I)S1)Nc1ccc(Cl)cc1,C39037796_decoy,CP3A4,Decoy,0,-8.71575,-7.89,-1.51,-6.0722394414462455
O=C(C[NH+]1CCC2(CC1)CC(=O)c1c(ccc3ccccc13)O2)Nc1ccc(Oc2ccccc2)cc1,C39226970_decoy,CP3A4,Decoy,0,-10.5051,-11.57,-2.79,-12.709052504001992
Cc1ccc(N2[C@@H](S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)N=[NH+][C@H]2c2ccccc2)cc1C,C39431058_decoy,CP3A4,Decoy,0,-8.94211,-11.21,-3.03,-8.784508909843883
O=C1[NH+]=c2ccccc2=C[C@@H]1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1,C39699764_decoy,CP3A4,Decoy,0,-9.07982,-10.8,-2.26,-8.111232816512212
C[C@@H]1C[C@@](O)(C#CCOc2c(Br)cc(Br)cc2Br)[C@H](C)C[NH+]1C,C39774298_decoy,CP3A4,Decoy,0,-9.22344,-7.16,-2.66,-6.267734000033941
C[NH+](CC(=O)Nc1cccc(I)c1)Cc1cc(Br)cs1,C48575281_decoy,CP3A4,Decoy,0,-9.25281,-6.86,-1.91,-6.79282494734476
O=C(Nc1cc2c3c(c1)[C@H]1CCC[C@H]1C[NH+]3C[C@H]1CCC[C@H]21)c1ccc(I)cc1,C59484638_decoy,CP3A4,Decoy,0,-10.1717,-9.78,-1.54,-8.695123612107022
CCOc1ccccc1-c1cc(O)c2cc/c(=[NH+]/C(=O)c3ccccc3Br)cc-2o1,C41287357_decoy,CP3A4,Decoy,0,-9.53069,-10.39,-2.2,-14.741984671954802
Cc1cccc(N2C(C3=c4ccccc4=[NH+]C3)=NN[C@H]2S[C@@H](C)C(=O)c2cc(C)ccc2C)c1,C39940152_decoy,CP3A4,Decoy,0,-10.389,-8.63,-3.05,-8.184606907886833
Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCC4=c5cc(Cl)ccc5=[NH+]C4)c(C)c32)c1C,C63272823_decoy,CP3A4,Decoy,0,-9.43213,-10.48,-2.37,-9.393026819105756
Cc1c(Cl)cccc1N1[C@@H](C)C=C(/C=C(\C#N)C(=O)NCCC2=c3ccccc3=[NH+]C2)[C@@H]1C,C63318937_decoy,CP3A4,Decoy,0,-9.47279,-9.64,-4.7,-8.678749751990967
Cc1cccc(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2ccc(Br)cc2)c1C,C39980367_decoy,CP3A4,Decoy,0,-8.69501,-10.11,-3.25,-7.589539670108073
COc1ccc([C@H]2NCCC3=c4ccccc4=[NH+][C@H]32)cc1COc1ccc(Br)cc1,C63350181_decoy,CP3A4,Decoy,0,-9.04918,-10.59,-1.39,-7.918138245738776
COc1cc(OC)c(NC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccc(C)cc2)cc1Cl,C63571486_decoy,CP3A4,Decoy,0,-9.33338,-5.2,-3.69,-6.655870897431751
Cc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Nc2ccc(Br)cc2F)cc1,C63571525_decoy,CP3A4,Decoy,0,-9.03772,-10.54,-1.94,-9.049442203509324
COc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,C63571995_decoy,CP3A4,Decoy,0,-9.39272,-9.81,-2.36,-8.512928566806936
COc1ccc([C@@H]2[C@H]3[NH+]=c4ccc(Cl)cc4=C3CCN2C(=O)Nc2cc(C)ccc2C)cc1,C63572116_decoy,CP3A4,Decoy,0,-8.87943,-9.6,-1.52,-8.269231204432439
COc1ccc([C@@H]2[C@@H]3[NH+]=c4ccc(OC)cc4=C3CCN2C(=O)Nc2cc(C)cc(C)c2)cc1,C63572980_decoy,CP3A4,Decoy,0,-9.04645,-3.93,-2.37,-4.155508137925686
COc1ccc([C@@H]2[C@H]3[NH+]=c4ccc(OC)cc4=C3CCN2C(=O)Nc2ccc(C)cc2Cl)cc1,C63572986_decoy,CP3A4,Decoy,0,-9.38013,-9.87,-4.43,-8.602339716227133
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@H]1Nc1ccc(Br)cc1F)c1ccccc1,C38965262_decoy,CP3A4,Decoy,0,-9.09982,-9.88,-3.06,-7.399483747613955
Cc1ccc(C)c(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc(Br)cc2C)c1,C38966551_decoy,CP3A4,Decoy,0,-8.99267,-10.67,-3.01,-8.268098744890024
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccccc1F)c1cc(Cl)ccc1Cl,C38971315_decoy,CP3A4,Decoy,0,-9.39258,-9.66,-4.13,-7.62280371484149
Cc1cccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc(Br)cc2F)c1,C38976218_decoy,CP3A4,Decoy,0,-8.85979,-9.3,-2.32,-7.192844407070576
Cc1cc(Br)ccc1N[C@@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1ccccc1,C38979021_decoy,CP3A4,Decoy,0,-9.19346,-9.95,-2.63,-7.451765638730619
Cc1cccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2cccc(C(F)(F)F)c2)c1,C38980579_decoy,CP3A4,Decoy,0,-8.31482,-10.03,-3.0,-8.064237630496851
O=C(NC[C@H](C1=c2ccccc2=[NH+][C@@H]1c1ccccc1)c1ccccc1)[C@@H]1CCS(=O)(=O)C1,C64143999_decoy,CP3A4,Decoy,0,-9.09296,-10.35,-1.84,-8.842332948808998
Fc1cccc(-c2nc3sc(N4CC[NH+](C5CCCCC5)CC4)nn3c2NC2CCCCC2)c1,C64746104_decoy,CP3A4,Decoy,0,-11.258,4.2,-3.2,-2.82822628500696
O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=[NH+]\c1ccc(F)c(F)c1,C67292399_decoy,CP3A4,Decoy,0,-7.69715,-9.82,-2.54,-7.09327248543205
Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4C[NH+](C)CC[C@H]43)sc2Cl)cc1,C06199025_decoy,CP3A4,Decoy,0,-10.0315,-10.17,-1.89,-10.430574502829389
Cc1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)s2)cs1,C04452542_decoy,CP3A4,Decoy,0,-12.3026,-10.17,-3.58,-8.153483761137066
COc1c(Cl)cc(Cl)cc1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[NH+]1CCCC1,C06905755_decoy,CP3A4,Decoy,0,-10.3612,-10.98,-2.21,-10.301977022172569
C[NH+]1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccsc3)c2C1,C08448431_decoy,CP3A4,Decoy,0,-10.3119,11.96,-1.76,0.6176082057446245
C[NH+](C)CCN(C(=O)c1ccccc1Br)c1nc2ccc(Br)cc2s1,C08768415_decoy,CP3A4,Decoy,0,-9.40361,-7.32,-3.83,-7.253876475205836
C[NH+]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1,C08769836_decoy,CP3A4,Decoy,0,-11.0499,-9.93,-3.88,-9.265571514704416
COc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CC[NH+]3[C@@H]2c2ccccc2)c2cccnc12,C08856171_decoy,CP3A4,Decoy,0,-8.77112,-10.53,-4.75,-8.03828430782585
FC(F)(F)c1c[nH+]c(N2CCN(c3ccc(-c4ncnn4-c4ccccc4)cc3)CC2)c(Cl)c1,C03064243_decoy,CP3A4,Decoy,0,-9.32254,-10.23,-3.45,-12.502470824962652
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[NH+]2[C@@H]3C(=O)c2ccc(Cl)cc2)c(C)c1,C09019383_decoy,CP3A4,Decoy,0,-9.78261,-11.02,-2.78,-7.908115087009143
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[NH+](CCc1ccccc1)C3,C09113005_decoy,CP3A4,Decoy,0,-9.13902,-10.3,-2.0,-8.068261277555676
COCC[NH+]1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1,C09515666_decoy,CP3A4,Decoy,0,-11.1009,-8.4,-1.22,-8.59550940871627
C[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21,C09644376_decoy,CP3A4,Decoy,0,-9.12359,-10.96,-3.56,-9.321188147627897
Cc1ccc(C)c(N2CCN(c3c(C(=O)c4ccccc4)c[nH+]c4cc5c(cc34)OCCO5)CC2)c1,C09969426_decoy,CP3A4,Decoy,0,-10.1334,-8.42,-1.68,-9.163208939818496
CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1,C10065720_decoy,CP3A4,Decoy,0,-8.70163,-10.96,-4.81,-8.447350391691055
C[NH+](C)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(F)cc(F)cc2s1,C10066358_decoy,CP3A4,Decoy,0,-9.04515,-9.7,-2.92,-8.586960190468984
CC[NH+](CC)CCN(C(=O)c1cc(Cl)cc(Cl)c1)c1nc2cc3c(cc2s1)OCCO3,C10066911_decoy,CP3A4,Decoy,0,-8.93312,-9.3,-3.18,-8.870593515757644
O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@H](c1ccco1)[NH+]1CCCC1,C11913776_decoy,CP3A4,Decoy,0,-10.0106,-10.2,-2.78,-9.975890376047598
C[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)c2C1,C03244482_decoy,CP3A4,Decoy,0,-9.26233,-11.93,-3.58,-9.551833207988322
C[C@@H](c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)[NH+](C)C,C12590341_decoy,CP3A4,Decoy,0,-10.5207,-10.38,-2.85,-8.788356064512453
Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(C[NH+]3CCC[C@@H]3c3cccs3)nc12,C13070100_decoy,CP3A4,Decoy,0,-9.5757,-10.98,-2.63,-9.547847012146669
Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(C[NH+]3CCC[C@H]3c3cccs3)nc12,C13070102_decoy,CP3A4,Decoy,0,-10.3485,-10.39,-3.98,-9.89334063521871
Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(=S)n(C[NH+]4CCC[C@@H]5CCCC[C@@H]54)nc23)c1,C13097672_decoy,CP3A4,Decoy,0,-9.93981,-10.74,-4.42,-8.412619423238095
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[NH+]2[C@@H]3C(=O)c2ccc(Cl)cc2Cl)cc1,C09108717_decoy,CP3A4,Decoy,0,-10.6772,-11.22,-2.17,-8.678004422732734
N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2C=Cc3ccccc3[C@@H]21,C16034302_decoy,CP3A4,Decoy,0,-10.5743,-12.39,-3.4,-8.703813445179467
CC(=O)N(c1nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cs1)c1c(C)cc(C)cc1C,C24978403_decoy,CP3A4,Decoy,0,-10.7023,-10.61,-2.09,-9.097058668100212
COc1cc2c(cc1N1CC[NH+](C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2,C28522553_decoy,CP3A4,Decoy,0,-10.0967,-11.2,-2.67,-9.635928978008456
COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3S/C2=[NH+]\C[C@@H]2CCCO2)cc1OC,C13562187_decoy,CP3A4,Decoy,0,-11.1237,-9.38,-4.81,-8.27466316651517
O=C(C[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)CC1)N1CC1,C34756248_decoy,CP3A4,Decoy,0,-11.156,-8.44,-3.5,-8.653292055672923
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)C(C)(C)CCl)[C@H](C)C1,C34829820_decoy,CP3A4,Decoy,0,-8.99688,-10.12,-2.46,-8.395097408042487
O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CC[NH+]1CCCCC1,C12833986_decoy,CP3A4,Decoy,0,-9.91775,-9.75,-4.99,-8.187194266668879
O=C1[C@@H]2C=CC=CC2=NC(=S)N1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,C04475146_decoy,CP3A4,Decoy,0,-10.6478,-11.47,-2.85,-8.58828871610081
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Br)c1)N(CC[NH+](C)C)C3=O,C38714436_decoy,CP3A4,Decoy,0,-8.59675,-7.16,-0.72,-4.921382388120342
C=CCN1[C@@H](S[C@H]2C(=O)[NH+]=c3cc(Cl)ccc3=C2c2ccccc2)N=N[C@H]1c1cccnc1,C38904330_decoy,CP3A4,Decoy,0,-10.2759,-10.4,-3.44,-9.062541939196109
CC(=O)N1N=C([C@H]2C(=O)[NH+]=c3ccc(Br)cc3=C2c2ccccc2)C[C@@H]1c1ccccc1F,C39359628_decoy,CP3A4,Decoy,0,-9.25727,-10.12,-2.63,-8.34827579402921
O=S(=O)(Oc1ccccc1)[C@H]1CC[C@@]2(C[C@@H](I)C[NH+]2Cc2ccccc2)C1,C39503196_decoy,CP3A4,Decoy,0,-9.60675,-9.83,-1.59,-7.662124386809695
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1C1=NN(C(=O)c2ccco2)[C@@H](c2ccccc2F)C1,C39988955_decoy,CP3A4,Decoy,0,-9.62522,-10.22,-3.71,-8.496543859261287
CC(C)C(=O)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1ccccc1F,C40142052_decoy,CP3A4,Decoy,0,-9.74601,-11.62,-2.66,-10.339245294849242
CC(=O)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1ccccc1Cl,C40148079_decoy,CP3A4,Decoy,0,-9.98222,-11.06,-2.05,-9.275475578367056
CC(=O)C1=CC[C@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)CC[NH+]5CCCC(C)(C)C5)CC[C@@]4(C)[C@H]3CC[C@@]12C,C43737476_decoy,CP3A4,Decoy,0,-9.90735,-10.05,-2.79,-9.318025154006596
C[C@H](c1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)n1-c1ccc(Cl)cc1)[NH+](C)C,C45540969_decoy,CP3A4,Decoy,0,-10.6934,-9.68,-2.06,-8.513731922225867
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCc1ccc(F)cc1,C63137141_decoy,CP3A4,Decoy,0,-10.3982,-10.78,-1.4,-8.343883899878934
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3cccc4ccccc34)N2C(=O)CN1Cc1ccccc1F,C63138106_decoy,CP3A4,Decoy,0,-8.40783,-11.72,-4.41,-7.790922475263549
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](CCc3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1,C63141361_decoy,CP3A4,Decoy,0,-9.57842,-10.68,-3.8,-9.265043867493192
Cc1cccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nnc2C2=c3ccccc3=[NH+]C2)c1,C63240764_decoy,CP3A4,Decoy,0,-12.6391,-11.5,-2.92,-10.722940882827409
Cc1ccc(CN2CC(=O)N3C[C@@H](c4ccccc4Cl)C4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)cc1,C63362852_decoy,CP3A4,Decoy,0,-9.12218,-11.57,-0.83,-8.059830161860187
C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)C1=c3ccccc3=[NH+][C@H]12,C63374903_decoy,CP3A4,Decoy,0,-9.74262,-11.99,-3.63,-8.7028780830873
Cc1ccc([C@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1,C63374909_decoy,CP3A4,Decoy,0,-9.76767,-12.53,-1.4,-10.377136535668535
COC(=O)c1ccc(CSc2nnc(C3=c4ccccc4=[NH+]C3)n2-c2ccc(Cl)cc2)cc1,C63896805_decoy,CP3A4,Decoy,0,-10.6167,-11.1,-3.4,-9.903231210488045
CCC(=O)N1N=C([C@H]2C(=O)[NH+]=c3ccc(C)cc3=C2c2ccccc2)C[C@H]1c1ccc(N(C)C)cc1,C64128003_decoy,CP3A4,Decoy,0,-9.62403,-9.47,-2.38,-8.830891160738547
CCOc1ccccc1[C@@H]1CC([C@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)=NN1C(C)=O,C64363743_decoy,CP3A4,Decoy,0,-10.2455,-9.52,-1.68,-9.08976592074066
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)cc1,C06195950_decoy,CP3A4,Decoy,0,-11.0846,-9.38,-4.56,-8.143219633642587
CC[NH+](Cc1ccccc1)[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C1CCCC1,C06193689_decoy,CP3A4,Decoy,0,-9.7073,-9.96,-3.95,-9.316749554066636
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)cc2c1,C06198326_decoy,CP3A4,Decoy,0,-9.32178,-9.55,-1.93,-8.830510661374312
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCCC3)cc2c1,C06198360_decoy,CP3A4,Decoy,0,-8.28345,-10.21,-3.93,-7.852863756152805
[H]/N=C1/[C@@H](C#N)C2=CC[NH+](C(C)C)C[C@H]2[C@H](c2ccc(OCCC)c(OCC)c2)C1(C#N)C#N,C08816822_decoy,CP3A4,Decoy,0,-9.52064,-8.29,-4.05,-8.306469912274874
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2C[C@H](C)C[C@H](C)C2)C1=O,C08990838_decoy,CP3A4,Decoy,0,-9.51527,-9.52,-3.84,-8.464234819481149
COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c(OC)c1OC,C02126845_decoy,CP3A4,Decoy,0,-9.4055,-9.14,-0.97,-8.08701577277823
COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC[C@@H]3C)C2=O)c(OC)c1OC,C09332897_decoy,CP3A4,Decoy,0,-9.41444,-8.64,-3.18,-7.808460914251812
COc1cc2c(cc1NC(=O)[C@@H](C)[NH+]1CCc3cc(OC)c(OC)cc3C1)oc1ccccc12,C03280235_decoy,CP3A4,Decoy,0,-10.3034,-10.39,-3.48,-8.937591828083628
CN1CCc2cc([C@@H](CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)[NH+]3CCCCC3)ccc21,C11613047_decoy,CP3A4,Decoy,0,-9.03998,-10.65,-2.79,-8.452711850649385
Cc1cc(C)c(C[NH+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1C,C11871601_decoy,CP3A4,Decoy,0,-9.37783,-10.78,-2.17,-9.601282319528924
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC[C@@H](C)C3)cc2c1,C12469791_decoy,CP3A4,Decoy,0,-8.65531,-5.91,-1.46,-6.6902217827589245
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)[NH+](C)Cc3ccccc3)c(=O)[nH]c2c1,C06301619_decoy,CP3A4,Decoy,0,-9.04821,-10.7,-3.47,-8.996438232862792
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1,C06301743_decoy,CP3A4,Decoy,0,-8.86041,-10.26,-2.48,-8.462761612163401
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC[C@H](C)C3)c(=O)[nH]c2c1,C06301749_decoy,CP3A4,Decoy,0,-9.4671,-11.22,-4.65,-9.54067826846928
CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1,C13063817_decoy,CP3A4,Decoy,0,-9.50501,-9.43,-3.12,-9.020419728532726
CC[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1,C13064781_decoy,CP3A4,Decoy,0,-8.61206,-9.75,-4.29,-8.261027362913964
Cc1ccc(C[NH+](Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1,C13065491_decoy,CP3A4,Decoy,0,-9.34745,5.78,-2.33,-1.1646149942306006
CCOc1ccc(N2C(=O)N=C(O)[C@H](/C=[NH+]/[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1,C13175671_decoy,CP3A4,Decoy,0,-9.99105,-9.28,-3.18,-8.857840918129737
CC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,C13494590_decoy,CP3A4,Decoy,0,-8.76735,-10.32,-2.82,-9.074753294027015
Cc1ccc2cc(C[NH+](C3CCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1,C13498514_decoy,CP3A4,Decoy,0,-9.07872,-9.64,-0.93,-9.054202366254788
CC[C@@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1,C13501103_decoy,CP3A4,Decoy,0,-9.71612,-9.88,-1.81,-9.021845480082506
Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(C[NH+]4C[C@H](C)C[C@@H](C)C4)cs3)ccc12,C14529206_decoy,CP3A4,Decoy,0,-9.90949,-10.61,-2.82,-11.616835921971658
Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(C[NH+]4C[C@@H](C)C[C@H](C)C4)cs3)ccc12,C14529209_decoy,CP3A4,Decoy,0,-9.17449,-11.18,-0.97,-7.680400672088349
C[C@]1(C(=O)NC2CCCCCC2)Cn2c(cc3occc32)C(=O)N1CC[NH+]1CCCCCC1,C15675869_decoy,CP3A4,Decoy,0,-9.76636,-9.7,-2.27,-8.915285930861916
Cc1ccc(OCC(=O)N2CCN(CC/[NH+]=c3\cc(O)oc4ccccc34)CC2)cc1C,C22472529_decoy,CP3A4,Decoy,0,-8.91547,-9.76,-2.76,-7.474161041015053
Cc1cc2cc([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCCCCC3)c(=O)[nH]c2cc1C,C01362212_decoy,CP3A4,Decoy,0,-10.1417,-12.12,-3.86,-9.59901371062042
Cc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](C)[NH+]2CCN(Cc3ccc(Cl)s3)CC2)c1C,C26764759_decoy,CP3A4,Decoy,0,-9.07058,-8.14,-1.7,-7.897151788172653
CCOC(=O)c1sc2[nH]c([C@H](C)[NH+]3CCN(c4cccc(C)c4)CC3)nc(=O)c2c1C,C27383404_decoy,CP3A4,Decoy,0,-10.134,-9.79,-2.15,-8.465130456403209
C[C@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1CC[NH+]1CCCCCC1,C37409793_decoy,CP3A4,Decoy,0,-9.30636,-9.84,-4.55,-8.890199194458106
CCOc1cccc([C@@H]2[NH+]=NC(=S)N2/N=C/c2cc(Br)c(O)c(OC)c2)c1,C38966181_decoy,CP3A4,Decoy,0,-9.61542,-7.37,-2.29,-7.1093859700076285
C/C(=N\OC[C@@H]1Nc2ccccc2C(=O)N1/N=C/[C@@H]1C=c2ccccc2=[NH+]1)c1ccccc1,C39248303_decoy,CP3A4,Decoy,0,-8.72894,-11.56,-4.4,-8.671813075680186
CC[C@@H](SC1=N[C@@H]2[NH+]=c3ccccc3=C2N=N1)C(=O)Nc1nc(-c2ccccc2)cs1,C39960896_decoy,CP3A4,Decoy,0,-10.304,-9.15,-2.7,-8.39018707194864
Cc1ccc(-c2csc(NC(=O)CSC3=N[C@H]4[NH+]=c5ccccc5=C4N=N3)n2)cc1,C39964666_decoy,CP3A4,Decoy,0,-10.6267,-9.71,-1.58,-7.544155565750269
Cc1ccc(COc2ccccc2C2=NN=C(C(=O)N/N=C/C3=c4ccccc4=[NH+]C3)C2)cc1,C39984900_decoy,CP3A4,Decoy,0,-9.48138,-11.36,-4.06,-8.89869142679336
Cc1cc(Br)ccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1,C46555896_decoy,CP3A4,Decoy,0,-8.22037,-8.48,-1.48,-7.933975882417622
COc1ccc(C2=Nc3[nH+]c(CCCO)nn3[C@@H](c3ccc(Cl)cc3Cl)C2)cc1OC,C38223339_decoy,CP3A4,Decoy,0,-10.286,-8.34,-1.55,-9.016821893263746
CC[NH+](CC)CCn1/c(=N/C(=O)c2cc3c(nc4sccn43)s2)[nH]c2ccccc21,C57614957_decoy,CP3A4,Decoy,0,-9.10412,-8.36,-3.94,-6.7324197540265125
Cc1ccc(-c2nn(C[NH+]3CCC[C@H](c4nc(-c5ccc(F)cc5)no4)C3)c(=S)[nH]2)cc1,C58162807_decoy,CP3A4,Decoy,0,-10.0873,-11.2,-3.72,-9.173920071144744
CC[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(C)cc4)o3)cc2)CC1,C18528641_decoy,CP3A4,Decoy,0,-9.48248,-8.84,-2.93,-6.613192018693924
CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1,C15707267_decoy,CP3A4,Decoy,0,-10.954,-8.88,-2.5,-8.65964665626511
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(C[NH+]3CCCCCC3)c(O)cc(C)c2C1=O,C41514280_decoy,CP3A4,Decoy,0,-9.60779,-8.58,-3.8,-7.787588621210488
COc1ccc2c(c1)=[NH+]CC=2CCNC(=O)CC[C@@H]1C(=O)Oc2cc3occ(C)c3cc2[C@H]1C,C63270684_decoy,CP3A4,Decoy,0,-8.86903,-10.72,-2.21,-8.923368143655615
COC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)CN1CCN(c2cc(C)ccc2C)CC1,C38685550_decoy,CP3A4,Decoy,0,-9.56913,-10.42,-2.94,-8.702442167031018
COc1ccc2c(c1)=C(CCNC(=O)COc1cc3oc(=O)c4c(c3cc1Cl)CCC4)C[NH+]=2,C63480222_decoy,CP3A4,Decoy,0,-9.51144,-9.61,-2.08,-8.215267109270604
COc1ccc([C@H]2OC(=O)N(CCC3=c4ccccc4=[NH+]C3)[C@@]2(O)c2ccc(OC)cc2)cc1,C63520803_decoy,CP3A4,Decoy,0,-8.69394,0.66,-2.09,-2.623751027719025
COc1ccc([C@@H]2OC(=O)N(CCC3=c4ccccc4=[NH+]C3)[C@@]2(O)c2ccc(OC)cc2)cc1,C63520806_decoy,CP3A4,Decoy,0,-9.73409,-4.36,-3.62,-4.499561619917224
O=C1N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1,C63907297_decoy,CP3A4,Decoy,0,-8.80525,-10.86,-1.96,-12.929400119766829
COc1ccc(/C=C/C(O)=N\c2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1OC,C20114385_decoy,CP3A4,Decoy,0,-10.8128,-8.25,-3.09,-7.932126870981585
COc1ccc(CNC(=O)c2cc3[nH+]c(N(C)C)n(-c4ccc(OC)cc4)c3s2)cc1,C65306749_decoy,CP3A4,Decoy,0,-7.50356,-8.66,-3.78,-6.889829420341846
Cc1n(-c2ccccc2)c2c([n+]1-c1ccccc1)C(=O)c1ccccc1C2=O,C01957954_decoy,CP3A4,Decoy,0,-8.31157,-10.38,-2.42,-7.5582406982666335
CC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2cccc21,C04866837_decoy,CP3A4,Decoy,0,-7.19942,-7.16,-2.03,-5.529220876416491
Cc1cc(C)c(NC(=O)C[N+]2(CC#Cc3ccccc3)CCCCC2)c(C)c1,C03194026_decoy,CP3A4,Decoy,0,-8.05807,-9.23,-2.63,-7.304636513015412
Cc1ccc(O)c[n+]1/C=C/C(=O)c1ccc(Br)cc1,C05380076_decoy,CP3A4,Decoy,0,-7.19038,-7.59,-3.29,-5.66727923744313
O[C@@]1(c2ccc(OC(F)F)cc2)CC(c2ccccc2)=[N+]2CCCCN21,C05736285_decoy,CP3A4,Decoy,0,-7.6178,-8.09,-3.04,-6.760708797678655
O=[N+]([O-])c1ccc(/C(=C/c2ccc(-c3ccccc3)o2)[n+]2ccccc2)o1,C06864595_decoy,CP3A4,Decoy,0,-6.96017,-9.23,-2.23,-7.083237949003045
Cc1cccc(C(C)C)c1NC(=O)C[n+]1ccc2ccccc2c1,C07715010_decoy,CP3A4,Decoy,0,-6.87852,-8.22,-2.81,-6.417500996009898
O=C(C[n+]1ccc2c(c1)CCCC2)Nc1ccccc1Oc1ccccc1,C07761844_decoy,CP3A4,Decoy,0,-7.42282,-10.56,-1.97,-7.373556789344928
C[C@H]1CC[n+]2ccn(C[C@@H]3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c2C1,C13651211_decoy,CP3A4,Decoy,0,-9.11522,-9.01,-4.21,-7.547640783358711
C[C@@H]1CC[n+]2ccn(C[C@H]3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c2C1,C13651212_decoy,CP3A4,Decoy,0,-8.85802,-10.58,-1.49,-7.543330785123381
C[C@H]1CCC[n+]2ccn(C[C@@H]3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c21,C13651215_decoy,CP3A4,Decoy,0,-9.14915,-8.49,-3.32,-6.973880289599965
O=C(c1ccccc1)[C@H](/C(S)=N/C[C@H]1CCCO1)[n+]1ccc2c(c1)CCCC2,C15246416_decoy,CP3A4,Decoy,0,-7.94283,-9.16,-1.31,-6.896774269971537
CCc1cccc[n+]1[C@H](C)C(=O)Nc1ccccc1OC(F)F,C15460786_decoy,CP3A4,Decoy,0,-5.82666,-7.71,-3.67,-6.033197838048438
Cc1ccc([C@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1,C17041171_decoy,CP3A4,Decoy,0,-7.41237,-9.04,-2.09,-6.785734009094577
Cc1ccccc1N1C[C@](O)(c2ccc(Br)cc2)[N+]2=C1SCC2,C22405453_decoy,CP3A4,Decoy,0,-8.85144,-9.34,-4.08,-6.598367557756235
O[C@@]1(c2ccc3c(c2)OCCO3)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2,C22408807_decoy,CP3A4,Decoy,0,-9.51836,-11.26,-1.82,-7.4043498095336435
C[C@H](NC(=O)C[n+]1ccc2c(c1)CCCC2)c1ccc(F)cc1,C24158326_decoy,CP3A4,Decoy,0,-7.09994,-9.1,-1.33,-6.855662123261689
Cc1cccc(N2C[C@](O)(c3ccccc3)[N+]3=C2CCCC3)c1,C13799562_decoy,CP3A4,Decoy,0,-7.13982,-7.92,-2.26,-5.741214777667058
O[C@@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1,C13765750_decoy,CP3A4,Decoy,0,-7.62904,-8.08,-2.77,-6.3604026359045855
C[NH+]1CCN(C(=S)[C@]2(c3ccccn3)CCCS2)CC1,C26731507_decoy,CP3A4,Decoy,0,-7.45597,-7.21,-1.57,-5.762549803856967
CC(C)N(C(=O)C[n+]1ccc2ccccc2c1)c1ccccc1,C29313351_decoy,CP3A4,Decoy,0,-6.83102,-8.97,-4.44,-6.4568114874277045
O=C(Nc1ccccc1)c1ccc(C[n+]2ccc3c(c2)CCCC3)cc1,C29460166_decoy,CP3A4,Decoy,0,-8.27259,-8.83,-3.49,-7.312995420720951
CCc1ccccc1NC(=O)[C@@H](C)[n+]1ccc2c(c1)CCCC2,C29460438_decoy,CP3A4,Decoy,0,-7.5706,-7.77,-1.86,-7.218672289622324
CC[C@@H](CC=[N+]1CCOCC1)C1(O)c2ccccc2-c2ccccc21,C05336879_decoy,CP3A4,Decoy,0,-7.93948,-8.64,-1.66,-7.263799274309906
CC[C@H](CC=[N+]1CCOCC1)C1(O)c2ccccc2-c2ccccc21,C05337278_decoy,CP3A4,Decoy,0,-7.74459,-9.47,-1.72,-7.527028647582334
COc1ccc(-[n+]2cc(-c3ccc(OC(F)F)cc3)n3c2CCC3)cc1,C32611742_decoy,CP3A4,Decoy,0,-7.42694,-8.17,-1.9,-6.809390033835946
CC(=O)Nc1ccc(-c2c[n+]3cc(I)ccc3n2C)cc1,C00631624_decoy,CP3A4,Decoy,0,-7.82417,-6.94,-3.26,-6.077556514370201
O[C@@]1(c2ccc3c(c2)OCCO3)CN(c2ccccc2)C2=[N+]1CCCS2,C03251966_decoy,CP3A4,Decoy,0,-7.99928,-8.13,-0.77,-6.443251901628321
Cc1ccc(C)c(N2C[C@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCC3)c1,C02966291_decoy,CP3A4,Decoy,0,-8.71387,-11.98,-1.86,-7.707053225808131
Cc1ccccc1N1C[C@@](O)(c2ccccc2)[N+]2=C1SCCC2,C02966067_decoy,CP3A4,Decoy,0,-7.30271,-9.52,-2.02,-5.924808136657116
Cc1cccc(N2C[C@](O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C,C02966253_decoy,CP3A4,Decoy,0,-7.39425,-8.4,-4.01,-5.618643384585772
Cc1ccccc1N1C[C@](O)(c2ccccc2)[N+]2=C1CCCCC2,C02974630_decoy,CP3A4,Decoy,0,-7.17303,-9.02,-4.04,-6.177834843900416
O[C@@]1(c2ccc(F)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2,C04086878_decoy,CP3A4,Decoy,0,-8.06638,-8.86,-1.11,-6.34583037961118
COc1ccc(N2C[C@@](O)(c3ccc(C)cc3)[N+]3=C2CCCC3)cc1,C15962078_decoy,CP3A4,Decoy,0,-7.43924,-8.1,-2.96,-5.968371594074883
O[C@@]1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCC2,C15962250_decoy,CP3A4,Decoy,0,-7.91374,-7.53,-0.94,-5.790698629988799
Cc1ccc(C[N+](C)(C)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(C)c1,C04559696_decoy,CP3A4,Decoy,0,-8.30708,-8.17,-1.15,-6.8728725621292615
CC(C)N(c1n[n+](C)c(/N=N\c2ccc(N(C)C)cc2)s1)C(C)C,C05138332_decoy,CP3A4,Decoy,0,-7.92399,-7.57,-1.93,-6.692645414395567
CC1(C)C[C@H]2C[C@](C)(CN2C=[NH+]c2sc3c(c2C#N)CCCCC3)C1,C36108045_decoy,CP3A4,Decoy,0,-9.37978,-8.98,-0.93,-6.867516691788126
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](C)[n+]1ccc2c(c1)CCCC2,C29460301_decoy,CP3A4,Decoy,0,-7.81941,-8.31,-2.41,-8.700788188667838
CSCc1nn(C[NH+](C)Cc2csc(C)n2)c(=S)o1,C49389555_decoy,CP3A4,Decoy,0,-8.1289,-5.85,-4.91,-6.431198851037243
O=C1OCC[C@@H]1N1CC[NH+](Cc2sccc2Br)CC1,C49480670_decoy,CP3A4,Decoy,0,-7.78282,-6.55,-1.8,-5.592032089959854
CC(C)c1ccccc1NC(=O)[C@@H](C)[n+]1ccc2c(c1)CCCC2,C15458491_decoy,CP3A4,Decoy,0,-7.30879,-8.5,-3.1,-6.785014429227781
CN(C)c1ccc2nc3ccc(=[N+](C)C)c([N+](=O)[O-])c-3sc2c1,C16890018_decoy,CP3A4,Decoy,0,-5.84086,-6.78,-1.48,-4.856378387488612
C/C(O)=N/c1cn2c([n+]1-c1ccc(Br)cc1)CCCCC2,C03174276_decoy,CP3A4,Decoy,0,-7.99968,-8.31,-4.34,-5.8380993091254325
CCOC(=O)[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2,C59366890_decoy,CP3A4,Decoy,0,-7.78737,-7.02,-2.41,-6.404316219860539
O=C(CS[C@@H]1CCS(=O)(=O)C1)N1CCC[NH+](C2CC2)CC1,C61605310_decoy,CP3A4,Decoy,0,-7.45441,-7.08,-3.95,-5.708787956881968
CC1(C)CCCC2=C1C[C@@H]1C(=O)N(CCC[N+](C)(C)C)C(=O)[C@H]1C2,C00550242_decoy,CP3A4,Decoy,0,-8.07951,-7.42,-2.14,-6.0069837803973725
Cc1cc2c(cc1C)[n+](C[C@@H](O)COc1c(C)cccc1C)cn2C,C15746221_decoy,CP3A4,Decoy,0,-8.66004,-8.85,-2.15,-7.493726617562633
CCc1ccc(NC(=O)Cn2cc(-c3ccccc3)[n+]3c2CCC3)cc1,C13786716_decoy,CP3A4,Decoy,0,-8.08552,-9.28,-2.45,-8.985233220970262
O=C1C[C@H]([C@@H]2CCCCC2=[N+]2CCOCC2)C(=O)N1C1CCCCC1,C19881780_decoy,CP3A4,Decoy,0,-8.30351,-8.68,-1.55,-6.346304491424438
CCCC[NH+](CC#CC[C@H]1C[C@@H](COCCC)OC1=O)CCCC,C04132541_decoy,CP3A4,Decoy,0,-8.01474,-6.87,-3.48,-6.681944640994845
C=CCc1cccc2cc(C(=O)OCCC[NH+](CC)CC)c(=O)oc12,C01653209_decoy,CP3A4,Decoy,0,-7.45104,-7.57,-3.66,-7.243349916748722
CC[NH+](CC)CCn1c(/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21,C04741741_decoy,CP3A4,Decoy,0,-8.0406,-7.8,-2.61,-7.61192285375096
COCC[NH+](Cc1ccccc1C#N)Cc1cccn1Cc1ccccc1C,C04873480_decoy,CP3A4,Decoy,0,-8.14416,-9.26,-2.5,-7.844529622929319
Cc1ccc(C(C)(C)C)c(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1,C02822622_decoy,CP3A4,Decoy,0,-7.87775,-7.53,-2.94,-6.537407192209175
C/C=C/c1ccc(OCCCC[NH+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1,C02825378_decoy,CP3A4,Decoy,0,-7.58335,-6.95,-3.22,-5.721383722238837
Cc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1,C05239550_decoy,CP3A4,Decoy,0,-7.72651,-8.1,-4.83,-7.017958295648999
CCCC[NH+](CCCC)C[C@H]1CN=C(c2ccc([N+](=O)[O-])cc2)O1,C01610463_decoy,CP3A4,Decoy,0,-6.35843,-7.35,-2.17,-6.132074415957194
CCCOc1cc(C)c(C(=O)OCCC[NH+]2CCC[C@@H]2C)c(C)c1,C01570849_decoy,CP3A4,Decoy,0,-8.40418,-7.04,-1.64,-6.645191527481645
C[C@H](c1nnc(SCCCCC#N)n1-c1ccc(F)cc1)[NH+]1CCCCC1,C08391908_decoy,CP3A4,Decoy,0,-9.17832,-7.72,-3.65,-7.662580541760442
CCOC(=O)c1c(C[NH+](CC)CC)n(C)c2cc(Br)c(OC)cc12,C00862843_decoy,CP3A4,Decoy,0,-7.74026,-6.41,-2.9,-6.665131985736882
CCCc1ccc(OCC[NH+]2CCCC[C@@H]2c2cccnc2)c(OC)c1,C08739200_decoy,CP3A4,Decoy,0,-7.74036,-8.18,-2.21,-7.031618145474111
CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+](C)Cc1ccc(CC)cc1,C11663910_decoy,CP3A4,Decoy,0,-7.81736,-8.86,-4.18,-7.511434849564815
C=C(C)C[NH+](C)Cc1cnc(S(=O)(=O)CCCC(C)C)n1CCCC,C12201883_decoy,CP3A4,Decoy,0,-8.01131,-6.38,-5.84,-6.886629105989358
Cc1ccccc1CSc1nnc(C[NH+](C)CC(C)C)n1C[C@H]1CCCO1,C12283309_decoy,CP3A4,Decoy,0,-8.90794,-7.57,-4.33,-7.534814845925525
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH+](CCC)CC1CC1)C2,C14745475_decoy,CP3A4,Decoy,0,-9.47838,-8.56,-2.78,-8.307824235747972
C[NH+](C)CCCOc1ccc(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CC2)cc1,C14969451_decoy,CP3A4,Decoy,0,-8.3542,-7.59,-4.71,-6.952048723667232
CSc1nnc(C[NH+](C)CCC2=C(C)CCCC2(C)C)n1C[C@@H]1CCCO1,C14975855_decoy,CP3A4,Decoy,0,-8.86199,-7.42,-1.96,-7.453765195930363
CCOc1cc(C[NH+](Cc2cccc([N+](=O)[O-])c2)C2CC2)ccc1OC(F)F,C16419331_decoy,CP3A4,Decoy,0,-6.16607,-7.81,-4.5,-6.557703125845584
CCn1cc(CN(C)C[C@H]2CCC[NH+](CCc3ccccc3C)C2)c(C)n1,C14955411_decoy,CP3A4,Decoy,0,-7.75371,-8.3,-2.08,-7.725287113050425
COc1ccccc1CC[NH+]1CCC[C@H](CN(C)Cc2cnn(C(C)C)c2)C1,C20208509_decoy,CP3A4,Decoy,0,-8.55288,-8.68,-3.89,-7.194848835699771
CCOC(=O)Cn1cc(C[NH+]2CCC[C@H]2c2c(C)noc2CC)c2ccccc21,C21720765_decoy,CP3A4,Decoy,0,-8.36002,-8.36,-2.91,-7.667545039182356
CCc1[nH+]n(-c2ccccc2)c(N(C)C)c1CN(Cc1ccco1)C(=O)C(C)C,C35973365_decoy,CP3A4,Decoy,0,-8.0341,-7.45,-2.95,-9.272436100213085
CCOC(C/[NH+]=C/c1ccc(OC)c(OC)c1OCc1ccccc1)OCC,C37633902_decoy,CP3A4,Decoy,0,-7.35604,-7.36,-4.24,-6.5187786247542485
CSc1ccc(-c2nc(C[NH+](CC3CCC3)C[C@@H]3CCCO3)c(C)o2)cc1,C15074434_decoy,CP3A4,Decoy,0,-8.59694,-7.96,-1.18,-6.917481548338792
CCC[NH+](Cc1ccc(C#N)cc1)Cc1ccc(OC)c([N+](=O)[O-])c1,C47726359_decoy,CP3A4,Decoy,0,-6.52723,-7.58,-4.4,-6.150078234101392
COc1ccc(CCC(=O)OCc2c(C)[nH+]c3ccccn23)cc1OC,C49756151_decoy,CP3A4,Decoy,0,-6.72127,-7.05,-1.56,-6.704693837571412
CCCN(Cc1ccc(C)cc1)C(=O)C[NH+](CC)C[C@@H]1CCOC1,C52071579_decoy,CP3A4,Decoy,0,-7.89113,-6.95,-3.63,-6.67905843444801
C[NH+](CCOc1ccccc1F)CCS(=O)(=O)Oc1ccccc1,C52815608_decoy,CP3A4,Decoy,0,-7.43805,-7.16,-3.51,-6.1556738806952165
COc1ccc(-c2noc(C[NH+](CC(C)C)CC(C)C)n2)c(OC)c1,C52856175_decoy,CP3A4,Decoy,0,-7.65619,-6.99,-5.23,-7.665378466420296
CCC[NH+](Cc1nc(-c2ccc(OC(F)F)c(OC)c2)no1)CC1CC1,C52891291_decoy,CP3A4,Decoy,0,-7.67648,-7.71,-2.28,-7.132019317406564
CCc1ccc(CN(Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)o1,C55307501_decoy,CP3A4,Decoy,0,-8.85177,-10.26,-4.38,-8.700441661578154
CC[NH+](CC(=O)N(C)[C@H](C)c1ccc(F)cc1)Cc1ccc(OC)c(OC)c1,C55504359_decoy,CP3A4,Decoy,0,-7.60942,-8.04,-3.46,-7.485479766335076
CCCCOCCN1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1,C56267884_decoy,CP3A4,Decoy,0,-9.26658,-7.42,-1.69,-7.146852767902013
COc1cc(CCC2CC[NH+](C[C@H](C#N)CCC#N)CC2)cc(OC)c1,C25307388_decoy,CP3A4,Decoy,0,-7.83268,-7.24,-2.01,-6.761944118795551
CCCN(CCC)C(=O)C[NH+](Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1,C58773293_decoy,CP3A4,Decoy,0,-6.9895,-6.81,-2.81,-6.595538460744479
C=CC/[NH+]=C(\SCC)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1,C06952243_decoy,CP3A4,Decoy,0,-7.97556,-6.83,-4.85,-7.227894023192977
CC(C)CCOCCSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1,C59738766_decoy,CP3A4,Decoy,0,-8.56451,-7.46,-4.37,-7.137746290904947
CCCC[NH+](C)Cc1nc(-c2ccc(OC(F)F)c(OC)c2)no1,C61757675_decoy,CP3A4,Decoy,0,-6.78197,-6.36,-3.39,-5.146848616352074
CCc1nc(C[NH+](C)CCCc2nc(-c3ccccc3)no2)cs1,C63593590_decoy,CP3A4,Decoy,0,-7.74627,-9.34,-5.46,-6.758245698030219
C=CCc1cc(C[NH+](C)C[C@H]2N=NC3=C2CCC3)cc(OC)c1OC(C)C,C63869036_decoy,CP3A4,Decoy,0,-7.6577,-6.78,-2.07,-6.358322041757699
Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)C2=c3ccccc3=[NH+][C@@H]2C)cc1,C64050757_decoy,CP3A4,Decoy,0,-8.05372,-8.74,-1.57,-8.30947817954294
CCCN(Cc1ccc(OCC)cc1)Cc1cc(=O)n2cccc(C)c2[nH+]1,C45974073_decoy,CP3A4,Decoy,0,-7.76232,-8.43,-2.98,-7.257317733174056
CCC[NH+](Cc1ccc(OCC)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1,C46032477_decoy,CP3A4,Decoy,0,-8.49196,-8.33,-4.29,-7.166488551403332
CCC[NH+](CCC)Cc1ccc(C(=O)N(C2CCOCC2)C2CC2)cc1,C65370215_decoy,CP3A4,Decoy,0,-8.07815,-7.65,-1.55,-9.428967081373328
CCOCCn1cnc(-c2ccccc2)c1-c1ccc(OC)c(C[NH+](C)C)c1,C65529586_decoy,CP3A4,Decoy,0,-7.51489,-7.58,-3.09,-7.093261020865256
CC[C@@H](c1nnc(SC[C@@H]2CCCCO2)n1-c1ccc(OC)cc1)[NH+](C)C,C66316868_decoy,CP3A4,Decoy,0,-9.35093,-7.29,-4.93,-6.883910288020265
COCC[NH+](CCCc1ccccc1)Cn1nc(C(C)(C)C)ccc1=O,C66793246_decoy,CP3A4,Decoy,0,-6.7767,-8.67,-2.7,-7.047647518079085
Cc1nn(C)c(Cl)c1/C=C/C(=O)N(CCCc1ccccc1)CC[NH+](C)C,C66946241_decoy,CP3A4,Decoy,0,-8.223,-7.95,-4.65,-7.725843365472191
CC(C)c1ccc(OCCC(=O)N(Cc2ccco2)C2CC[NH+](C)CC2)cc1,C67034087_decoy,CP3A4,Decoy,0,-8.10632,-7.64,-4.49,-7.054207859073789
O=C1[C@@H]2[C@H](C(=O)N1CC[NH+]1CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)[C@H]1C=C[C@@H]2C1,C00907760_decoy,CP3A4,Decoy,0,-9.49199,-9.15,-1.83,-7.38150769736779
C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c2ccccc2S1,C08779729_decoy,CP3A4,Decoy,0,-11.2025,-8.89,-1.21,-8.694788576142251
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12,C09291636_decoy,CP3A4,Decoy,0,-9.8039,-11.09,-1.36,-8.395313833673686
Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,C09400502_decoy,CP3A4,Decoy,0,-9.38742,-9.97,-3.55,-8.626840529277738
CCOc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OCC(=O)N1CCCCC1,C09446856_decoy,CP3A4,Decoy,0,-10.3083,-9.72,-2.9,-10.210298625343688
CC[NH+](CC)CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1)c1nc2ccc(C)cc2s1,C09505411_decoy,CP3A4,Decoy,0,-10.9376,-8.42,-4.9,-9.723915556402032
Cc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C09505628_decoy,CP3A4,Decoy,0,-9.79093,-8.91,-3.72,-8.576556137407842
O=C(C[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1,C09739115_decoy,CP3A4,Decoy,0,-10.7669,12.19,-2.87,0.5175754809829809
C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nc2)CC1,C09872723_decoy,CP3A4,Decoy,0,-9.45849,-8.95,-2.26,-9.468016747245798
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)c1cc(C)n(CCc2ccccc2)c1C,C09911418_decoy,CP3A4,Decoy,0,-9.58549,-9.59,-3.72,-9.943502873399018
Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCC[NH+]5CCc6ccccc6C5)c(=O)n(C)c4nc23)cc1,C10050255_decoy,CP3A4,Decoy,0,-9.55525,80.76,-2.48,27.60287571176256
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(F)cccc3s2)cc1,C10100475_decoy,CP3A4,Decoy,0,-10.0875,-8.56,-1.79,-8.932608240186495
Cc1ccc2nc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,C10186777_decoy,CP3A4,Decoy,0,-10.6671,-9.12,-3.41,-8.958539892120116
Cc1cc(Cl)cc2sc(N(CC[NH+](C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12,C10785222_decoy,CP3A4,Decoy,0,-9.5496,-8.38,-3.7,-7.630485235162788
CSc1cccc2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12,C10812711_decoy,CP3A4,Decoy,0,-11.0691,-8.33,-2.6,-8.70993983857384
CSc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cncs3)c(N3CCOCC3)[nH+]c2c1,C12037999_decoy,CP3A4,Decoy,0,-12.9695,-10.15,-3.37,-10.533127076320213
Cc1ccsc1C(=O)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@@H]1CCCO1,C12047930_decoy,CP3A4,Decoy,0,-10.7436,-10.46,-3.71,-10.651682453068103
CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1,C12135418_decoy,CP3A4,Decoy,0,-8.30869,-10.93,-2.91,-8.418721500743992
C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1,C12140794_decoy,CP3A4,Decoy,0,-9.46355,-8.23,-5.4,-8.01288980610226
COc1ccc(CC[NH+](C)Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)cc1OC,C02616225_decoy,CP3A4,Decoy,0,-8.893,-8.78,-3.79,-8.965696186291462
CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1C[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2,C14530677_decoy,CP3A4,Decoy,0,-10.0856,-7.29,-3.17,-8.077502435622621
COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CC[NH+](C)C)C(=O)c2csc(C)n2)cc1,C14983816_decoy,CP3A4,Decoy,0,-11.7364,-9.09,-4.04,-9.64276433030088
O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)[NH+]2C=C1)c1ccccc1,C09165697_decoy,CP3A4,Decoy,0,-10.5857,-12.11,-1.91,-8.89052153981298
CCN(CC)S(=O)(=O)c1ccc2nn(C[NH+](C)C(c3ccccc3)c3ccccc3)c(=S)n2c1,C22419665_decoy,CP3A4,Decoy,0,-7.43576,-10.42,-4.2,-8.38229363627307
CCN1CC[NH+](C[C@@H](C)Cn2c(=O)c3c(nc4n(-c5ccc(C)cc5)c(C)c(C)n34)n(C)c2=O)CC1,C22820979_decoy,CP3A4,Decoy,0,-9.70142,-9.39,-2.74,-7.910561446382338
CCN1CC[NH+](C[C@@H](C)Cn2c(=O)c3c(nc4n(-c5ccc(C)c(C)c5)c(C)cn34)n(C)c2=O)CC1,C22821033_decoy,CP3A4,Decoy,0,-9.49115,-10.54,-4.36,-9.132518486179173
O=C([C@H]1COc2ccccc2O1)N1CC[NH+]([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1,C22837755_decoy,CP3A4,Decoy,0,-11.1691,-10.68,-4.43,-8.515948856635736
C[C@@H](c1nc2ccccc2s1)N1CC[NH+](Cn2nc(-c3ccccc3F)n(C3CC3)c2=S)CC1,C23849510_decoy,CP3A4,Decoy,0,-11.2395,-9.84,-4.58,-9.31768605461186
CCn1c(N2CC[NH+](CC)CC2)c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(C)c(C#N)c1=O,C33479163_decoy,CP3A4,Decoy,0,-10.2012,-10.12,-4.12,-9.44253178307441
Cc1ccc(C[NH+]2CCN(c3nc4sc5c(c4c(=O)n3CC(=O)N3CC3)CC(C)(C)OC5)CC2)c(C)c1,C34734889_decoy,CP3A4,Decoy,0,-11.1637,-5.59,-1.7,-7.03619396895703
CCC[NH+]1CCN(c2nc(SCC(=O)N3CCOCC3)nc3sc4c(c23)CC(C)(C)OC4)CC1,C34750214_decoy,CP3A4,Decoy,0,-11.159,-8.48,-2.38,-7.709221424802025
CC(C)CSc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c2c3c(sc2n1)CCCC3,C34756198_decoy,CP3A4,Decoy,0,-11.8821,-8.69,-3.28,-9.0940272689003
Cc1ccccc1[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)COc2ccccc2)[C@H](C)C1,C34829823_decoy,CP3A4,Decoy,0,-11.176,-9.45,-4.63,-9.333238244948232
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(Nc4ccccc4)[n+]3-c3ccccc3)c2)C[C@H](C)O1,C35447786_decoy,CP3A4,Decoy,0,-11.1622,-10.11,-4.16,-9.735193056376657
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(N3CC[NH+](C)CC3)C2=O)cc1,C35518874_decoy,CP3A4,Decoy,0,-7.3343,6.88,-4.0,-0.1872991615645124
COc1ccc(C(=O)N2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCC(C)CC4)c3C2)cc1OC,C35836613_decoy,CP3A4,Decoy,0,-10.1572,-6.74,-2.37,-7.118573107554071
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(Nc4ccccc4)[n+]3Cc3ccccc3)c2)C[C@H](C)O1,C35843140_decoy,CP3A4,Decoy,0,-9.13923,-11.92,-1.57,-9.200753921841306
C[NH+]1CCN(c2onc(-c3ccc(F)cc3)c2CN(Cc2ccco2)C(=O)c2ccc(F)cc2)CC1,C36312097_decoy,CP3A4,Decoy,0,-8.53602,-14.42,-4.54,-10.684555640192158
CCCn1c(N2CC[NH+](CC)CC2)c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O,C33812563_decoy,CP3A4,Decoy,0,-9.89697,-8.6,-4.6,-9.968735658897714
Cc1c(Cl)ccc2sc(N(CC[NH+](C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12,C38827782_decoy,CP3A4,Decoy,0,-11.0668,-8.33,-4.44,-9.043771339845684
COc1cc2c(cc1OC)=[NH+]C(=O)[C@@H](CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)C=2,C39325009_decoy,CP3A4,Decoy,0,-9.50547,-9.75,-2.33,-8.70327099773147
CC(C)S(=O)(=O)[C@H]1CC[C@]2(C1)[C@H](S(=O)(=O)Oc1ccccc1)CCC[NH+]2Cc1ccccc1,C39519857_decoy,CP3A4,Decoy,0,-9.84259,-10.69,-3.79,-8.50928133762152
COc1ccc2c(c1)C(C)(C)/C(=C/C=C/c1n(CCCOC(C)=O)c3ccc(Cl)cc3[n+]1C)N2C,C33579679_decoy,CP3A4,Decoy,0,-10.502,-9.35,-1.42,-8.763633160926103
COc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)cc1OC,C63138038_decoy,CP3A4,Decoy,0,-8.81742,-0.44,-1.73,-4.088393663784281
CC(C)OCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c2ccc(Br)cc2)C1=O,C63138645_decoy,CP3A4,Decoy,0,-10.4731,-9.84,-1.96,-8.688184848528005
COC(=O)c1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCc4ccc(OC)cc4)CC(=O)N32)cc1,C63139719_decoy,CP3A4,Decoy,0,-9.92691,-9.63,-3.36,-9.333919312301
CCOc1ccccc1[C@@H]1[C@H]2[NH+]=c3ccccc3=C2C[C@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N12,C63140510_decoy,CP3A4,Decoy,0,-9.98805,-10.22,-3.98,-9.903984238360293
CC(C)OCCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2cccc(Br)c2)C1=O,C63141513_decoy,CP3A4,Decoy,0,-10.1556,-9.57,-0.73,-9.157581930145042
COCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)C3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O,C63372592_decoy,CP3A4,Decoy,0,-10.0304,-9.2,-3.11,-8.025622869766115
O=C1C[C@@H](N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1,C22916501_decoy,CP3A4,Decoy,0,-11.1137,-9.91,-3.31,-11.497914089437904
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1,C03295023_decoy,CP3A4,Decoy,0,-10.0784,-9.36,-4.13,-8.617646344986701
CCCCOP(=O)(OCCCC)[C@]1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Cl)C(=O)c2ccccc21,C01875744_decoy,CP3A4,Decoy,0,-9.30205,-9.35,-3.99,-9.658876519165233
CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2CC)sc(C(C)=O)c1C,C06135577_decoy,CP3A4,Decoy,0,-11.07,-8.3,-4.27,-9.893161477352098
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OC)cc1,C04302447_decoy,CP3A4,Decoy,0,-9.90206,-9.85,-1.69,-8.337180002945432
CCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN(CC)c3cccc(C)c3)c2c1,C08811963_decoy,CP3A4,Decoy,0,-9.57869,-10.31,-3.82,-9.12932367193374
CCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1,C08922274_decoy,CP3A4,Decoy,0,-9.67263,-9.28,-3.96,-7.768591779359193
CCOc1cc(C(=O)NCCn2ncc3c(N4CCOCC4)nc(SC)nc32)cc(OCC)c1OCC,C08947191_decoy,CP3A4,Decoy,0,-11.6605,-8.76,-3.15,-13.825360379385469
CCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1,C09696423_decoy,CP3A4,Decoy,0,-10.2518,-9.21,-2.47,-11.700271229037254
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCc1ccccc1)OC[C@H]1CCCO1,C10510185_decoy,CP3A4,Decoy,0,-8.69152,-10.24,-1.49,-8.952337048837617
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,C13024018_decoy,CP3A4,Decoy,0,-8.99802,-8.95,-4.93,-10.482580645906593
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)c1,C12546707_decoy,CP3A4,Decoy,0,-8.89066,-8.19,-5.16,-8.077247277194473
O=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccc(OCCOc2ccccc2)cc1,C14039686_decoy,CP3A4,Decoy,0,-11.4023,-10.36,-2.57,-11.741410393653757
CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C,C14651091_decoy,CP3A4,Decoy,0,-10.7559,-8.99,-2.38,-9.798927383183711
CCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OC(C)C,C14769351_decoy,CP3A4,Decoy,0,-12.3151,-8.82,-4.74,-9.659121295728555
CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)NCC,C16463052_decoy,CP3A4,Decoy,0,-9.23307,-8.41,-3.84,-8.593591759385479
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OCC,C20391975_decoy,CP3A4,Decoy,0,-10.163,-9.86,-4.99,-9.725710400961743
CCCN(CC1CC1)C(=O)C(=O)c1cn(CC(=O)OCC)c2ccc(NC(=O)[C@H]3C[C@H]3c3ccccc3)cc12,C23455325_decoy,CP3A4,Decoy,0,-10.2772,-9.39,-3.54,-11.20870077815778
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)c(OCC)c1,C25181883_decoy,CP3A4,Decoy,0,-11.1681,-8.25,-3.13,-9.278570014008077
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,C32944974_decoy,CP3A4,Decoy,0,-8.59647,-8.84,-3.95,-8.0763515816868
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,C32944976_decoy,CP3A4,Decoy,0,-9.94466,-9.44,-2.0,-9.684945440603007
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C([O-])C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCC)cc2)c1C,C33515721_decoy,CP3A4,Decoy,0,-10.2404,-8.24,-2.56,-9.02391416075644
CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1OCC,C35420104_decoy,CP3A4,Decoy,0,-10.0858,-8.98,-3.3,-9.88156364632012
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C([O-])C(=O)N2CCC[NH+](CC)CC)cc1OCC,C35420411_decoy,CP3A4,Decoy,0,-10.0448,-9.09,-4.77,-9.403218847428416
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C,C35464393_decoy,CP3A4,Decoy,0,-9.67205,-7.98,-5.42,-8.37782070668968
CCCOc1ccc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C([O-])C(=O)N2CCC[NH+](C)C)cc1OCC,C35484083_decoy,CP3A4,Decoy,0,-11.579,-8.99,-3.07,-9.453978801732616
CCCCCC(=O)N(C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1,C36490351_decoy,CP3A4,Decoy,0,-10.3774,-10.68,-3.23,-10.724282718469638
CCCCCCN(C(=O)c1ccc(OC)cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(O)c(OC)c1,C36512917_decoy,CP3A4,Decoy,0,-9.92237,-9.46,-4.39,-9.653478791222774
CCCCCCN(C(=O)c1ccc(O)cc1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)C1CCCCC1,C36514212_decoy,CP3A4,Decoy,0,-10.3682,-10.72,-4.04,-10.19205027384048
CCCCCCN(C(=O)CO)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1c(Cl)cccc1Cl,C36517884_decoy,CP3A4,Decoy,0,-9.56353,-9.36,-2.38,-9.615764626019898
CCCC[C@@H](CC)C(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)C(CC)CC,C36558118_decoy,CP3A4,Decoy,0,-9.44164,-8.21,-2.87,-9.306651210762572
CCCC[C@H](CC)C(=O)N(CCC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1,C36564989_decoy,CP3A4,Decoy,0,-9.59821,-9.9,-4.37,-9.474090312037449
CCCC[C@H](CC)C(=O)N([C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1)C(C)(C)C,C36582846_decoy,CP3A4,Decoy,0,-9.94288,-9.99,-4.19,-9.457511458822935
CCCCCC(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(O)cc1,C36600610_decoy,CP3A4,Decoy,0,-10.132,-10.17,-4.38,-10.229023673403974
CCCCC[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccc(C)o1)C(=O)c1ccc(F)cc1,C36602927_decoy,CP3A4,Decoy,0,-9.13102,-9.63,-2.11,-8.892483406492772
CC[C@@H](Sc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC)C(=O)Nc1ccc([N+](=O)[O-])cc1,C39751039_decoy,CP3A4,Decoy,0,-9.35126,-9.33,-3.28,-8.425465253982615
CCOC(=O)C1=C(C)[C@H](C(=O)OCC)N=C1/C=C\C(=O)/C=C\c1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC,C39948035_decoy,CP3A4,Decoy,0,-10.0734,-7.92,-3.7,-9.783284606541743
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)nnc1[C@H](C)Oc1ccccc1,C39967306_decoy,CP3A4,Decoy,0,-11.5385,-9.16,-1.98,-10.07186465663628
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2CC)cc1,C39967396_decoy,CP3A4,Decoy,0,-11.0567,-9.48,-4.16,-11.20938254030318
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(N(C)C)cc1,C40019317_decoy,CP3A4,Decoy,0,-11.0038,-7.97,-4.95,-9.672292036633683
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(N(C)C)cc1,C40019468_decoy,CP3A4,Decoy,0,-11.1384,-8.91,-4.15,-9.989140895277949
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OCC)cc1,C40019778_decoy,CP3A4,Decoy,0,-10.3637,-9.04,-4.28,-9.654811809114134
CCCC[NH+](CCCC)CCCN1C(=O)C([O-])=C(C(=O)c2cccc(OCC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1,C40020225_decoy,CP3A4,Decoy,0,-9.95727,-8.72,-5.11,-9.23283938023824
C=CCc1ccc(OCCCn2c([C@H](C)NC(=O)COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1,C40193950_decoy,CP3A4,Decoy,0,-9.55278,-10.23,-3.86,-9.507490049874242
CCCCCOc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC,C39912672_decoy,CP3A4,Decoy,0,-10.7767,-9.37,-4.75,-9.252546458754397
CCOc1cc(C(=O)Oc2ccc3cc(C(=O)NC[C@H]4CCCO4)c(=O)oc3c2)cc(OCC)c1OCC,C40893092_decoy,CP3A4,Decoy,0,-10.1829,-9.04,-4.05,-9.770718518960823
CCOc1cc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCC(=O)N(CC)CC,C40947781_decoy,CP3A4,Decoy,0,-10.8415,-7.82,-2.67,-8.981370682252427
CCOC(=O)c1[nH]c(/C=C\C(=O)/C=C\c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C,C25781733_decoy,CP3A4,Decoy,0,-9.59617,-7.89,-2.05,-9.607516803597647
CCCCC(=O)N(Cc1ccc(C)o1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,C36603972_decoy,CP3A4,Decoy,0,-10.099,-10.12,-5.31,-10.598131319325724
CCOc1ccc(CN(Cc2ccco2)[C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2CCOC)cc1,C57530829_decoy,CP3A4,Decoy,0,-9.93935,-9.62,-3.05,-9.091924045578686
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O,C13499193_decoy,CP3A4,Decoy,0,-10.2415,-8.61,-3.41,-10.259119701201897
O=c1[nH]c(C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)c12,C03403411_decoy,CP3A4,Decoy,0,-11.7255,-10.04,-3.15,-9.290838316728747
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)[NH+]1CCN(c2ccccc2F)CC1,C06077557_decoy,CP3A4,Decoy,0,-9.69215,-10.6,-4.67,-8.777276265688924
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCC[NH+]1CCOCC1,C02149664_decoy,CP3A4,Decoy,0,-9.69154,-2.88,-3.02,-5.284501318283278
CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1,C09125603_decoy,CP3A4,Decoy,0,-9.40668,-8.96,-4.61,-9.954156377237112
CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccc(Br)c(C)c2)CC1,C09151184_decoy,CP3A4,Decoy,0,-9.81954,-9.57,-3.27,-8.805415325844205
O=S(=O)(CC[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1)c1cc(Cl)ccc1Cl,C10043317_decoy,CP3A4,Decoy,0,-10.334,-8.77,-3.79,-8.105212283716579
N#CC(C#N)=CNc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1,C10335030_decoy,CP3A4,Decoy,0,-11.932,11.26,-2.69,-0.2922837919490563
CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](Cc1cccn1-c1ccccn1)CC2,C11783731_decoy,CP3A4,Decoy,0,-9.85637,-10.58,-2.91,-8.89103600508658
COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21,C12498317_decoy,CP3A4,Decoy,0,-11.1967,-9.07,-1.22,-8.139882771968976
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,C12590528_decoy,CP3A4,Decoy,0,-10.9225,-10.18,-2.16,-9.34648769067716
C[NH+]1CCN(C(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)c2)CC1,C14554423_decoy,CP3A4,Decoy,0,-9.79894,-10.3,-3.28,-10.80382009429008
O=C1CC[C@H](CC[NH2+]Cc2cc3c(cc2Cl)OCO3)N1CCc1nc(-c2ccccc2)cs1,C15002730_decoy,CP3A4,Decoy,0,-9.98406,-9.55,-3.68,-7.237579973907038
C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cccc2ccccc12,C19299382_decoy,CP3A4,Decoy,0,-10.1577,-9.43,-3.33,-8.743873254833076
Cc1c2cnn(CC(=O)NCCC[NH+]3C[C@H](C)C[C@H](C)C3)c(=O)c2c(C)n1Cc1ccc(F)cc1,C20417381_decoy,CP3A4,Decoy,0,-9.41549,-9.69,-3.67,-8.447329949819736
Cc1cccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=[NH+][C@H]3CS(=O)(=O)C[C@@H]3S2)c1,C20436981_decoy,CP3A4,Decoy,0,-9.66296,-9.08,-3.81,-8.662257468625976
CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCC[C@@H]2CCC[NH+]2C)CC1,C20919012_decoy,CP3A4,Decoy,0,-10.6679,-8.03,-3.17,-8.64959605281611
CCCCCC[n+]1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21,C02703753_decoy,CP3A4,Decoy,0,-9.85732,-8.56,-3.82,-8.465071355948343
CC1CC[NH+]([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2cccs2)CC1,C22681052_decoy,CP3A4,Decoy,0,-10.8234,-9.52,-2.35,-8.279752488234895
COc1ccc(Br)cc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1,C24069143_decoy,CP3A4,Decoy,0,-8.946,-9.7,-1.93,-9.48881646277661
O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1,C27344905_decoy,CP3A4,Decoy,0,-10.3339,-9.42,-4.47,-9.289227621505283
COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCC[NH+](Cc3nc(-c4cccs4)no3)C1)CC(C)(C)O2,C31057786_decoy,CP3A4,Decoy,0,-8.89445,-10.28,-2.25,-8.763519023615475
CC(=O)N(c1nc(/C=C/C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cs1)c1ccccc1F,C29939081_decoy,CP3A4,Decoy,0,-10.4323,-9.5,-3.88,-8.287273485702665
COc1cc2c(cc1OC)-c1c(c(C(=O)NCC[NH+](C)C)nn1-c1ccc(Br)cc1)C2,C31812835_decoy,CP3A4,Decoy,0,-10.0923,-8.58,-2.84,-8.168880338081852
O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[NH+](CC(=O)N3CCCC3)C[C@H]12,C35555682_decoy,CP3A4,Decoy,0,-9.37835,-11.82,-2.36,-9.396353663901332
COc1ccc(-c2nc(CC(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)cs2)cc1OC,C36684547_decoy,CP3A4,Decoy,0,-10.252,-8.99,-2.81,-8.938403786572184
CN1C(S[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)c2ccccc2)=NN[C@@H]1C[C@@H]1CCS(=O)(=O)C1,C39731477_decoy,CP3A4,Decoy,0,-9.54262,-12.17,-1.58,-9.019781600968397
C[C@@H](S[C@H]1NN=C(c2ccc(F)cc2)N1CCN1CCOCC1)C(=O)C1=c2ccccc2=[NH+]C1,C39990840_decoy,CP3A4,Decoy,0,-9.87059,-9.97,-4.07,-10.07663828911905
CC(C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,C12746300_decoy,CP3A4,Decoy,0,-10.144,-9.58,-3.44,-9.78299754586332
COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1[C@@H]1C=c2c(C)ccc(C)c2=[NH+]C1=O,C40010984_decoy,CP3A4,Decoy,0,-9.00571,-8.77,-3.04,-8.430211419618796
COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1[C@H]1C=c2c(C)ccc(C)c2=[NH+]C1=O,C40010985_decoy,CP3A4,Decoy,0,-9.87225,-9.69,-3.21,-9.22743771721837
COCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1[C@H]1C=c2cccc(C)c2=[NH+]C1=O,C40011063_decoy,CP3A4,Decoy,0,-10.551,-8.38,-2.71,-8.494985914311151
O=C(NC1CC[NH+]([C@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)CC1)c1ccccc1,C28742572_decoy,CP3A4,Decoy,0,-10.6217,-11.51,-2.52,-10.160441267340682
Cc1csc(NC(=O)C2CC[NH+](CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)CC2)n1,C40149655_decoy,CP3A4,Decoy,0,-10.476,-10.16,-2.1,-8.460496973536214
Cc1ccc(OC[C@@H](O)C[NH+](Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1C,C40314931_decoy,CP3A4,Decoy,0,-10.0795,-9.47,-2.48,-8.967468768339032
COc1ccc(C[NH+](C[C@@H](O)COc2ccccc2Br)[C@@H]2CCS(=O)(=O)C2)cc1,C40316921_decoy,CP3A4,Decoy,0,-9.64853,-8.82,-3.46,-7.911701567425623
CC(=O)c1ccc(OC[C@H](O)C[NH+](Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1,C40319257_decoy,CP3A4,Decoy,0,-9.94998,-9.2,-1.92,-8.74249914349722
COC(=O)c1sc2nc(C[NH+]3CC[C@H]4CCCC[C@@H]4C3)ccc2c1NC(=O)c1cc(C)nn1C,C43632551_decoy,CP3A4,Decoy,0,-11.6625,-9.25,-2.61,-8.074368976442527
N#Cc1ccnc(-c2ccc(C[NH2+]C3CCN(C[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)CC3)cc2)c1,C45303010_decoy,CP3A4,Decoy,0,-12.5696,-12.09,-1.76,-10.755665148794057
C[C@@H]1CN(c2ccc(CNC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)c[nH+]2)C[C@H](C)O1,C46892425_decoy,CP3A4,Decoy,0,-10.3463,-9.95,-2.49,-8.424640433237567
CCCC1=NN2C(=[NH2+])/C(=C/c3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C(=O)N=C2S1,C33143541_decoy,CP3A4,Decoy,0,-10.2718,-9.97,-2.87,-9.185484467421892
C[C@@H](C(=O)NC1CC1)N1CCN(c2nc(C[NH+]3CCCCC3)nc3sc4c(c23)CCCC4)CC1,C57380650_decoy,CP3A4,Decoy,0,-10.9888,-9.19,-2.41,-8.80289653064982
O=C(CN1CC[NH+](Cc2nc(-c3ccsc3)no2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,C22928556_decoy,CP3A4,Decoy,0,-10.2868,-9.01,-3.14,-7.964560027017213
CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)C1=c2ccccc2=[NH+]C1,C39944589_decoy,CP3A4,Decoy,0,-9.9326,-9.52,-2.94,-8.412693300310329
CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)C1=c2ccccc2=[NH+]C1,C39944590_decoy,CP3A4,Decoy,0,-9.07173,-8.68,-3.56,-8.241826619606197
COc1ccc(CCNC(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H]3c4ccccc4C(=O)N32)cc1OC,C63375812_decoy,CP3A4,Decoy,0,-9.30124,16.36,-2.7,2.931939605727312
Cc1ccc([C@H]2[NH+]=c3ccccc3=C2SCCNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,C63437486_decoy,CP3A4,Decoy,0,-11.2376,-9.2,-3.34,-9.07413306414616
CC(=O)Oc1ccc2c(c1C)OC(=O)[C@@H](CCC(=O)NCCC1=c3cc(Cl)ccc3=[NH+]C1)[C@@H]2C,C63492369_decoy,CP3A4,Decoy,0,-9.06439,-10.21,-2.9,-7.940109422452699
O=C(CCCN1C(=O)[C@@H]2C=C(Br)C=CC2=NC1=S)NCCC1=c2ccccc2=[NH+]C1,C63667433_decoy,CP3A4,Decoy,0,-9.63297,-10.89,-2.22,-8.433079139282977
COc1ccc([C@@H]2[C@@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)c3ccccc3C(=O)N2C)cc1OC,C63818889_decoy,CP3A4,Decoy,0,-9.14572,-8.53,-2.64,-7.906644973811117
CN1[C@@H](SCC(=O)NCc2ccc3c(c2)OCCCO3)N=N[C@@H]1[C@@H]1C=c2cc(Cl)ccc2=[NH+]1,C64450256_decoy,CP3A4,Decoy,0,-10.2683,16.96,-2.7,2.2131802667187834
O=[N+]([O-])c1ccc(OC/C=C2/Oc3c(Br)cc(Br)cc3[C@@H]2[NH+]2CCOCC2)cc1,C01204737_decoy,CP3A4,Decoy,0,-10.4065,-8.88,-0.76,-7.279701654996848
CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c12,C00626302_decoy,CP3A4,Decoy,0,-10.4647,-8.43,-4.8,-9.420493846106332
CSc1nc(SCC(=O)c2ccccc2)c2sc3[nH+]c(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4,C08767918_decoy,CP3A4,Decoy,0,-12.8923,-9.16,-2.16,-8.84032902888807
Cc1ccc(C(=O)/C=C\Nc2ccc(N3CCN(c4[nH+]cc(C(F)(F)F)cc4Cl)CC3)cc2)cc1,C08873849_decoy,CP3A4,Decoy,0,-9.27159,-9.14,-3.58,-7.648123392376525
CCN(CC)c1ccc(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1,C09057798_decoy,CP3A4,Decoy,0,-10.8591,7.08,-3.86,-1.403054840636524
Cn1c(=O)c2c(nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n2C/C=C/c2ccccc2)n(C)c1=O,C09296971_decoy,CP3A4,Decoy,0,-9.61769,-10.43,-2.58,-9.39968712636627
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]32)cc1,C02321189_decoy,CP3A4,Decoy,0,-9.78946,-11.01,-2.41,-9.922250640901977
Cc1cc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2c1,C09401123_decoy,CP3A4,Decoy,0,-8.95362,-8.84,-3.83,-7.873941599708923
Cc1c(Cl)ccc2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C09505654_decoy,CP3A4,Decoy,0,-10.293,-8.51,-2.99,-8.690620534473771
C[NH+](C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(F)cc2s1,C10067628_decoy,CP3A4,Decoy,0,-9.73556,-9.39,-3.26,-8.763742324495784
CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CC[NH+](Cc1ccccc1)C2,C11882552_decoy,CP3A4,Decoy,0,-9.71763,-7.82,-2.96,-11.424019095505187
COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCC[NH+](Cc1c[nH]nc1-c1ccccc1)C2,C11789399_decoy,CP3A4,Decoy,0,-9.67835,-10.93,-4.02,-9.48294888633853
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CC[NH+](CC)CC4)sc3c2)cc1,C12488634_decoy,CP3A4,Decoy,0,-9.78394,-8.79,-3.3,-6.67695386922905
CCc1cc([C@H](c2cccc(F)c2)N2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccccc2)s1,C19880705_decoy,CP3A4,Decoy,0,-9.89075,-9.68,-4.12,-10.31619759301311
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCN(c2cccc[nH+]2)CC1,C19908801_decoy,CP3A4,Decoy,0,-9.85726,-12.12,-1.61,-10.595596427534764
CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5cccc(C)c5)[C@@H](C)C4)ccc3n2)CC1,C20153629_decoy,CP3A4,Decoy,0,-13.0649,-10.95,-2.5,-9.591758501116756
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]32)cc1,C16037630_decoy,CP3A4,Decoy,0,-9.77969,-12.53,-4.59,-9.787038871595
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]1C[NH+]3CCC1CC3)C2,C27318974_decoy,CP3A4,Decoy,0,-11.3495,-11.63,-3.83,-10.027209502261776
Cc1cc[nH+]c(N2CCN(CCc3c(C)n4c5c(cc(C(=O)/C=C/c6ccccc6)cc35)CCC4)CC2)c1,C13740431_decoy,CP3A4,Decoy,0,-10.9034,4.43,-4.59,-2.608998599756749
Cc1ccccc1[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,C34788036_decoy,CP3A4,Decoy,0,-11.3989,-11.86,-2.84,-10.075320399030671
CCCCc1ccc(C(=O)N2CCN(C(=O)C[NH+]3CCc4sccc4[C@@H]3c3ccc(C)cc3)C[C@H]2C)cc1,C34829769_decoy,CP3A4,Decoy,0,-12.1149,-11.39,-3.21,-10.385852260570369
CCOc1ccccc1-n1c([C@H](C)N(CC[NH+](C)C)C(=O)c2ccccc2Cl)nc2ccccc2c1=O,C35094594_decoy,CP3A4,Decoy,0,-8.17465,-8.92,-3.41,-7.733657169757375
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C,C35363828_decoy,CP3A4,Decoy,0,-11.7642,7.77,-3.82,-1.684858868599968
CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)S(=O)(=O)c1cccc2ccccc12,C35938452_decoy,CP3A4,Decoy,0,-10.5948,-9.33,-4.66,-9.334013148860336
CCOc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[NH+]2CCN(c3ccccc3F)CC2)cc1,C36344124_decoy,CP3A4,Decoy,0,-10.7178,-11.39,-3.49,-9.405268106995049
CC1(C)C[C@H]2C[C@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)Cc3ccccc3)c3cc(Br)ccc32)C1,C16037810_decoy,CP3A4,Decoy,0,-9.4549,-10.83,-3.16,-8.83504048375388
CC[NH+](CC)CC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1,C38578936_decoy,CP3A4,Decoy,0,-9.66293,-10.18,-2.91,-9.54733374741377
Cc1c(Cl)ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12,C36643060_decoy,CP3A4,Decoy,0,-8.36494,-9.2,-4.11,-8.407401468884105
COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12,C36645470_decoy,CP3A4,Decoy,0,-9.24321,-8.94,-4.1,-8.020680766064958
CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1,C38847396_decoy,CP3A4,Decoy,0,-10.4536,-9.46,-3.89,-9.856890320992836
CCc1ccc2c(c1)=C[C@@H](CN(Cc1ccc(OC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C)C(=O)[NH+]=2,C39325183_decoy,CP3A4,Decoy,0,-9.69731,-10.59,-4.65,-9.213531727363938
CNC(=S)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1ccc(N(C)C)cc1,C39365050_decoy,CP3A4,Decoy,0,-10.6571,-9.55,-3.04,-8.76397310799272
Cc1cccc2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)nc12,C36648118_decoy,CP3A4,Decoy,0,-10.8123,-7.96,-3.81,-9.210421663839032
Cc1cccc2sc(N(CC[NH+](C)C)C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)nc12,C36648120_decoy,CP3A4,Decoy,0,-10.9122,-8.93,-3.71,-9.18870834963953
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@H]3C=C(C)C4=C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@@]4(C)[C@@H]3CC[C@]21C,C43743319_decoy,CP3A4,Decoy,0,-10.8614,-10.14,-3.63,-9.172714943746964
C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N([C@@H](C)CCc2ccccc2)C1=O,C36027239_decoy,CP3A4,Decoy,0,-10.6461,-10.62,-2.93,-10.233251457971994
C[C@H](CCc1ccccc1)N1C(=O)[C@@H](C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2,C36027240_decoy,CP3A4,Decoy,0,-10.7624,-10.06,-2.7,-9.630675348931392
C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N([C@H](C)CCc2ccccc2)C1=O,C36027241_decoy,CP3A4,Decoy,0,-11.188,-10.17,-2.96,-9.35015474071456
COc1ccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)c(O)c1,C55119333_decoy,CP3A4,Decoy,0,-10.8984,-10.36,-3.41,-9.28257679888063
Cc1ccc(-c2nn3c(=O)cc(N4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)[nH+]c3s2)cc1,C15769203_decoy,CP3A4,Decoy,0,-7.31255,28.11,-4.97,7.001697825800671
C[NH+](Cc1ccccc1)Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc12,C41514749_decoy,CP3A4,Decoy,0,-10.8959,-9.77,-3.0,-8.49627948050235
COc1cccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)c1OC,C63374914_decoy,CP3A4,Decoy,0,-8.94423,-11.06,-2.56,-8.866944555975804
COc1cc([C@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)ccc1OC(C)C,C63375005_decoy,CP3A4,Decoy,0,-10.2611,-10.67,-3.08,-9.55705563224766
CCOc1cc(C(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@@H]3[C@@H]2c2ccc(F)cc2)cc(OCC)c1OCC,C63491751_decoy,CP3A4,Decoy,0,-10.1784,-8.23,-3.9,-10.855831336978287
CCOc1cccc(CC(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@@H]2c2ccc(F)cc2)c1OCC,C63491809_decoy,CP3A4,Decoy,0,-8.86281,-9.12,-3.34,-8.062279543283026
COc1ccc2c(c1)=C1CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]1[NH+]=2,C63529287_decoy,CP3A4,Decoy,0,-9.18883,-9.76,-2.42,-8.242622866972951
CC(C)Oc1cccc([C@@H]2N=[NH+]C(=S)N2/N=C/c2cc(Br)cc(Br)c2O)c1,C38966302_decoy,CP3A4,Decoy,0,-11.1619,-8.2,-1.92,-8.234458812951042
CCOC(=O)C1CCN([C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,C38980023_decoy,CP3A4,Decoy,0,-10.0939,-9.1,-2.86,-8.774478889522515
CCOC(=O)C1CCN([C@@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,C38980025_decoy,CP3A4,Decoy,0,-10.4094,-10.0,-5.19,-9.01116274704023
C[C@H]1[NH+]=c2ccc(OC(F)(F)F)cc2=C1CCNC(=O)[C@@H]1Cc2cc(Br)ccc2OC1=O,C63929237_decoy,CP3A4,Decoy,0,-8.72883,-9.96,-3.84,-7.893608058706951
O=C(CC[NH+]1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1)c1ccc([N+](=O)[O-])cc1,C03491382_decoy,CP3A4,Decoy,0,-10.247,-9.2,-2.93,-8.015891405708553
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1,C08817095_decoy,CP3A4,Decoy,0,-10.8912,-10.09,-3.7,-8.818763696319287
CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1,C09461001_decoy,CP3A4,Decoy,0,-10.1135,-10.39,-3.92,-9.182255031168811
Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc2c1,C09505602_decoy,CP3A4,Decoy,0,-10.7498,-8.49,-2.48,-8.928235948605778
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc1,C10100478_decoy,CP3A4,Decoy,0,-9.24449,-8.25,-2.95,-10.5578438503028
Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)nc12,C10751625_decoy,CP3A4,Decoy,0,-10.4969,-8.7,-1.57,-9.392207250060489
Cc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)nc12,C10775574_decoy,CP3A4,Decoy,0,-10.8098,-9.37,-3.81,-8.919261209112257
CSc1cccc2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12,C10812825_decoy,CP3A4,Decoy,0,-9.82801,-7.63,-4.15,-7.970386288958329
Cn1c(SC[C@H]2CCCO2)nnc1C1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccccc2)CC1,C12037778_decoy,CP3A4,Decoy,0,-9.52538,-10.02,-2.07,-7.877217460334994
Cc1cc(C)n(CCC(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH+]c2N2CCOCC2)CCC4)n1,C12217912_decoy,CP3A4,Decoy,0,-9.9179,-11.22,-2.03,-10.07539098748573
CC[NH+]1CCN([P@](=Nc2cc([N+](=O)[O-])ccc2OC)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1,C12579238_decoy,CP3A4,Decoy,0,-6.61863,-9.37,-4.78,-7.733212700641452
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12,C13766165_decoy,CP3A4,Decoy,0,-9.39993,-10.76,-3.82,-8.24911958027496
CC[NH+]1CCN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)CC1,C16460687_decoy,CP3A4,Decoy,0,-10.5781,-10.64,-2.98,-9.663877594104097
COc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12,C16913594_decoy,CP3A4,Decoy,0,-9.1345,-8.52,-5.13,-9.10168791841627
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@H]3c4ccccc4C=C[NH+]23)cc1,C09348177_decoy,CP3A4,Decoy,0,-9.52384,-10.01,-3.93,-8.485032015808216
COc1ccc(-c2ccc(=O)n(CC[NH+]3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)n2)cc1,C23244459_decoy,CP3A4,Decoy,0,-10.1713,-9.31,-3.99,-8.906967335665193
CCOc1ccc(-c2ccc(=O)n(CC[NH+]3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)n2)cc1,C23244543_decoy,CP3A4,Decoy,0,-9.66164,-10.94,-2.3,-7.715419585627424
CCOc1ccc(-c2ccc(=O)n(CC[NH+]3CCN(S(=O)(=O)c4cc(C)c(Cl)cc4C)CC3)n2)cc1,C23244554_decoy,CP3A4,Decoy,0,-9.73875,-10.02,-4.19,-8.587012612323129
CCOc1ccc(-c2ccc(=O)n(CC[NH+]3CCN(S(=O)(=O)c4cc(C)c(OC)cc4C)CC3)n2)cc1,C23244629_decoy,CP3A4,Decoy,0,-10.1407,-9.5,-3.34,-9.4188434085662
O=c1ccc(-c2ccc(F)cc2)nn1CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,C23245145_decoy,CP3A4,Decoy,0,-9.44601,-10.29,-3.14,-8.161626481741301
CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCn3nc(-c4ccc(F)cc4)ccc3=O)CC2)cc1,C23245228_decoy,CP3A4,Decoy,0,-8.83257,-9.2,-4.5,-8.158974817518594
Cc1ccc(C)c(C[NH+]2CCN(c3nc4sc5c(c4c(=O)n3CC(=O)N(C)C)CC(C)(C)OC5)CC2)c1,C34734904_decoy,CP3A4,Decoy,0,-10.1174,-9.54,-1.91,-10.72460746373706
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1CC(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,C34787659_decoy,CP3A4,Decoy,0,-9.42818,-11.99,-2.6,-13.199546125088768
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1[C@@H](C)C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,C34830308_decoy,CP3A4,Decoy,0,-11.0054,-11.18,-2.05,-8.967103368573028
COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(S(=O)(=O)c2cccc(C)c2)CC3)c1,C35920014_decoy,CP3A4,Decoy,0,-11.0336,-10.13,-4.58,-8.201141198395407
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(CC)cc(N4CC[NH+](C)CC4)n3)cc2)C1,C36028425_decoy,CP3A4,Decoy,0,-11.1737,-9.52,-3.65,-10.46110932331706
COc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12,C36637428_decoy,CP3A4,Decoy,0,-10.412,-8.97,-4.68,-8.75913795280802
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CC[NH+](C)CC2)SC1=S,C33812511_decoy,CP3A4,Decoy,0,-10.7244,-7.77,-3.64,-8.474807845931638
CC[NH+](CC)CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(F)cc(F)cc2s1,C36642671_decoy,CP3A4,Decoy,0,-9.0667,-8.29,-2.58,-8.357720329388446
C[NH+](C)CCCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(F)cc(F)cc2s1,C36645350_decoy,CP3A4,Decoy,0,-8.70031,-9.35,-3.07,-8.669356733390247
Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)nc2c1,C36647977_decoy,CP3A4,Decoy,0,-10.1272,-7.99,-5.44,-9.043654206761122
Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc2c1,C36704290_decoy,CP3A4,Decoy,0,-10.2869,-8.94,-4.66,-8.963976122290235
Cc1c(Cl)ccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12,C38850179_decoy,CP3A4,Decoy,0,-10.3584,-8.38,-2.12,-8.763665347740242
O=C1[NH+]=c2cc3c(cc2=C[C@@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCCO3,C39324827_decoy,CP3A4,Decoy,0,-9.41035,-11.33,-1.83,-8.997704901010335
C[NH+](C)CCCN(C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2ccc(Cl)cc2s1,C36648049_decoy,CP3A4,Decoy,0,-11.3872,-8.43,-4.31,-9.44083148220538
COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5C[NH+]6C)cc4)ccnc23)ccc1F,C49032882_decoy,CP3A4,Decoy,0,-10.1354,18.21,-3.01,2.91024633402781
COc1ccc(CCN2CC(=O)N3[C@H](c4cc(OC)ccc4OC)[C@@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc1,C63136942_decoy,CP3A4,Decoy,0,-10.1813,-14.47,-2.65,-11.005773289553664
COc1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)cc(OC)c1OC,C63140215_decoy,CP3A4,Decoy,0,-10.0781,-9.44,-3.19,-8.75970101107374
COc1ccc(CCN2CC(=O)N3[C@H](c4ccccc4C)[C@@H]4[NH+]=c5ccccc5=C4C[C@H]3C2=O)cc1OC,C63140523_decoy,CP3A4,Decoy,0,-9.6956,-12.45,-3.87,-9.487294113878717
CCOc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)cc1OC,C63140860_decoy,CP3A4,Decoy,0,-10.0297,-8.89,-2.56,-8.218112938652036
CCOc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N23)cc1OC,C63142084_decoy,CP3A4,Decoy,0,-10.4561,-7.7,-4.45,-7.798588084728014
COC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2CN1C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3,C63351044_decoy,CP3A4,Decoy,0,-11.0063,2.94,-1.46,-3.2363553468112247
COc1ccc(CCN2CC(=O)N3C[C@@H](c4ccc(C)cc4)C4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)cc1OC,C63363080_decoy,CP3A4,Decoy,0,-9.66547,-0.71,-3.3,-4.5187700428771365
COc1ccc(CCN2CC(=O)N3C[C@H](c4ccccc4OC)C4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)cc1,C63372814_decoy,CP3A4,Decoy,0,-9.99273,16.92,-3.14,2.521276176571168
CCCOc1ccc([C@@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OCC,C63373467_decoy,CP3A4,Decoy,0,-10.4226,-10.55,-1.8,-9.602031100391162
CCCOc1ccc([C@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OCC,C63373469_decoy,CP3A4,Decoy,0,-9.948,-10.22,-3.98,-8.714515443097806
CCCOc1ccc([C@@H]2CN3C(=O)CN(C[C@@H]4CCCO4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OCC,C63374248_decoy,CP3A4,Decoy,0,-10.4087,-10.45,-3.6,-8.95992970345359
COc1cc([C@H]2CN3C(=O)CN(CCCOC(C)C)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)ccc1OC(C)C,C63375038_decoy,CP3A4,Decoy,0,-11.0935,-9.45,-3.21,-9.10501639866232
COc1cc([C@H]2CN3C(=O)CN(CCCOC(C)C)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)ccc1OC(C)C,C63375040_decoy,CP3A4,Decoy,0,-10.0007,-9.31,-4.29,-9.349930202098964
COc1cccc([C@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)c1OC,C63375127_decoy,CP3A4,Decoy,0,-10.4597,17.0,-4.02,2.3350745078935824
CCC(CC)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,C04249762_decoy,CP3A4,Decoy,0,-8.93468,-7.82,-3.64,-7.27180872223196
CCOCCCNC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCCCC1,C04417667_decoy,CP3A4,Decoy,0,-8.99728,-7.62,-3.97,-7.897416227123206
Cc1ccc(SCCNC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,C05165393_decoy,CP3A4,Decoy,0,-8.71527,-8.17,-3.71,-6.806330032739307
CC(C)CN(CC(C)C)C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,C05010510_decoy,CP3A4,Decoy,0,-9.34324,-9.0,-3.05,-8.030038217830892
Cc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,C05704169_decoy,CP3A4,Decoy,0,-8.30539,-8.93,-3.48,-7.251217557363057
CCOC(=O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@@H](C)CC)c1,C06711878_decoy,CP3A4,Decoy,0,-8.619,-7.39,-4.38,-6.890655147081253
CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)cc1,C07438562_decoy,CP3A4,Decoy,0,-7.7228,-8.91,-2.4,-7.867305235859516
CCCNC(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1,C08029723_decoy,CP3A4,Decoy,0,-8.71311,-7.06,-3.92,-8.00138353039108
CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCCl)c2n1,C08948808_decoy,CP3A4,Decoy,0,-8.87184,-6.85,-1.43,-8.022748561169228
CC(C)Oc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1,C08981949_decoy,CP3A4,Decoy,0,-8.37954,-7.64,-1.93,-7.061667668214122
CCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)C)cc1,C10452456_decoy,CP3A4,Decoy,0,-9.57238,-8.95,-5.49,-8.247903936334408
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC)c(OCC)c2)cc1,C11656493_decoy,CP3A4,Decoy,0,-8.55809,-7.41,-3.61,-6.80576582150924
CCOc1ccc(CCNC(=O)c2ccccc2NS(C)(=O)=O)cc1OCC,C12605541_decoy,CP3A4,Decoy,0,-8.35567,-8.24,-2.13,-7.672045003581226
CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O,C14996927_decoy,CP3A4,Decoy,0,-8.4126,-9.2,-2.05,-8.443760977883601
COc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1OC,C17298749_decoy,CP3A4,Decoy,0,-8.52341,-8.69,-2.29,-7.876180866049801
CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)CCC(=O)c2ccc(C)s2)cc1,C18071371_decoy,CP3A4,Decoy,0,-8.27109,-7.72,-3.95,-6.015157371088143
O=C(COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)NCCC1=CCCCC1,C18996646_decoy,CP3A4,Decoy,0,-8.92666,-9.29,-3.7,-7.268265770544296
C[C@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NCCC1=CCCCC1,C21249720_decoy,CP3A4,Decoy,0,-8.53537,-7.98,-2.52,-6.640973910034906
C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1,C21369355_decoy,CP3A4,Decoy,0,-8.76082,-7.4,-2.78,-6.175737957241092
O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCNC(=O)c1ccco1,C23041600_decoy,CP3A4,Decoy,0,-8.72718,-8.53,-4.13,-7.553227760043145
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(C(CC)CC)s2)c1,C26564232_decoy,CP3A4,Decoy,0,-9.51544,-6.89,-4.24,-8.257918799189524
CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OCCCOc1ccccc1C,C27552194_decoy,CP3A4,Decoy,0,-6.83073,-7.33,-2.42,-6.44931062862653
CCN(c1ccc(NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)cc1)C(C)C,C30638723_decoy,CP3A4,Decoy,0,-8.69197,-7.64,-3.39,-8.269956452109705
C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)CC1,C33274689_decoy,CP3A4,Decoy,0,-8.94363,-7.73,-1.87,-8.370544280467538
CCOC[C@H](O)CNc1ccc(-n2nc(OCC)nc2-c2ccccc2F)cc1,C35742894_decoy,CP3A4,Decoy,0,-8.39666,-8.03,-3.16,-7.185038740107361
CCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c1C,C39193416_decoy,CP3A4,Decoy,0,-8.20834,-9.12,-3.46,-7.363646263165633
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)NCC(C)C)C(C)C)cc1,C39210985_decoy,CP3A4,Decoy,0,-7.71095,-8.52,-3.49,-7.173178890398793
CC(C)NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)c1,C22525593_decoy,CP3A4,Decoy,0,-8.47572,-9.12,-2.63,-7.88962479629077
CC(C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1,C10602319_decoy,CP3A4,Decoy,0,-8.36862,-8.37,-4.03,-7.58124375910652
CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1,C39641166_decoy,CP3A4,Decoy,0,-8.17309,-8.93,-2.63,-7.969184421093327
CC(C)Oc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)cc1,C41256868_decoy,CP3A4,Decoy,0,-8.31887,-8.92,-2.64,-8.26423456350166
CCCOc1ccccc1[C@@H](c1sc2nc(C)nn2c1[O-])[NH+](CC)CCO,C41634071_decoy,CP3A4,Decoy,0,-8.06272,-7.2,-1.43,-7.589893783202135
COCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)NC(C)C)[C@H](C)C(C)C)c1,C06722753_decoy,CP3A4,Decoy,0,-8.16158,-6.69,-3.98,-7.194913893893543
CCCCNC(=O)NC(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1,C45680064_decoy,CP3A4,Decoy,0,-7.52712,-7.32,-2.79,-5.925374751170947
CCCNC(=O)[C@@H](C)NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1,C45898187_decoy,CP3A4,Decoy,0,-8.53499,-7.57,-4.19,-7.668368861345343
O=C(NCCOc1cccc(F)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,C46769273_decoy,CP3A4,Decoy,0,-7.57309,-8.17,-4.52,-6.625394333465213
CCCCC[C@H](C)NC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)cc(C)c1C,C48651113_decoy,CP3A4,Decoy,0,-8.82582,-7.01,-2.87,-6.424930790880505
COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)NCCOC(C)C,C55169121_decoy,CP3A4,Decoy,0,-8.10831,-7.48,-2.97,-6.835478782512162
COc1ccc(CCC(=O)NC[C@H](O)COc2ccccc2)c(OC)c1OC,C56466598_decoy,CP3A4,Decoy,0,-7.78102,-6.84,-2.8,-6.740081529426678
C=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CC(=O)NC(C)(C)C)cc1,C56756763_decoy,CP3A4,Decoy,0,-8.08565,-6.86,-2.16,-6.583418962136844
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)Nc2ccccc2OC)cc1,C13038629_decoy,CP3A4,Decoy,0,-8.09658,-8.52,-3.21,-7.457091736282234
C=CCn1c(CNc2ccccc2)nnc1S[C@H](C)C(=O)N/N=C(\C)CC,C59914686_decoy,CP3A4,Decoy,0,-8.43393,-7.18,-3.9,-6.691317634717374
CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(OC(C)C)c2ccccc12,C51162430_decoy,CP3A4,Decoy,0,-8.12435,-7.75,-0.95,-7.1217226043296025
CCOC(=O)c1c(NC(=O)CCNC(=O)OCC(F)(F)F)sc(C)c1C,C60550351_decoy,CP3A4,Decoy,0,-7.8893,-6.76,-2.47,-7.17880388393292
CCCNC(=O)[C@@H]1CCCN(C(=O)NC[C@H](C(CC)CC)N2CCOCC2)C1,C65284522_decoy,CP3A4,Decoy,0,-9.15737,-7.36,-3.65,-7.618538930260929
CC[NH+](CC)c1ccc(-c2nnc(SC[C@H](O)CN3CCOCC3)o2)cc1,C66238537_decoy,CP3A4,Decoy,0,-9.57056,-7.25,-4.19,-6.991528436253732
O[C@H](COCc1ccco1)CSc1nc(COc2ccc(Cl)cc2)n[nH]1,C66238990_decoy,CP3A4,Decoy,0,-9.58448,-8.38,-3.61,-8.040179673032462
CCOC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NC)cc1,C66778116_decoy,CP3A4,Decoy,0,-8.7888,-7.83,-1.36,-6.948905502309979
CCN(CC)c1ccc(NC(=O)C(=O)N[C@@H](C)COc2c(C)cccc2C)cn1,C67441775_decoy,CP3A4,Decoy,0,-8.92622,-7.53,-3.01,-9.923988339927233
C[C@H](COCC(F)(F)F)NC(=O)NC[C@H]1CCCCN1C(=O)OC(C)(C)C,C67534046_decoy,CP3A4,Decoy,0,-7.40169,-7.35,-4.49,-7.48887265688827
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC,C02164580_decoy,CP3A4,Decoy,0,-9.87694,-7.77,-2.24,-7.743702500291344
CCOc1cccc(/C=C2\Oc3cc(OC)ccc3C2=O)c1OC(=O)c1ccccc1Br,C08823823_decoy,CP3A4,Decoy,0,-8.55153,35.03,-2.35,10.200957976325192
COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCc1ccc(F)cc1,C01146351_decoy,CP3A4,Decoy,0,-10.8297,1.38,-2.35,-3.664545010904308
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C,C02369649_decoy,CP3A4,Decoy,0,-10.6012,-8.92,-2.79,-10.512353957232788
CSCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c(C)cc(C)cc21,C09564787_decoy,CP3A4,Decoy,0,-10.7201,-9.46,-3.71,-8.653030231939274
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1,C09607019_decoy,CP3A4,Decoy,0,-10.6164,-9.12,-3.22,-9.246183053519191
CSc1ccc2nc(N(CCc3cccs3)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1,C10097850_decoy,CP3A4,Decoy,0,-10.77,-9.09,-3.28,-9.323296031073877
CSc1ccc2nc(N(CCc3cccs3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1,C10097889_decoy,CP3A4,Decoy,0,-10.6373,-8.4,-3.14,-8.482896973757628
COc1ccc(SCCCC(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1,C10824159_decoy,CP3A4,Decoy,0,-10.6784,-9.01,-2.64,-9.009570951482525
COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)Cc1csc(C)n1,C12190067_decoy,CP3A4,Decoy,0,-10.5229,-9.87,-3.23,-10.067058495166044
Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c(C)n1-c1nccs1,C13017175_decoy,CP3A4,Decoy,0,-10.825,-10.17,-1.41,-10.28866339696874
O=C(c1cccc(Cl)c1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)C[C@H]1CCCO1,C04172726_decoy,CP3A4,Decoy,0,-11.1983,-9.17,-3.0,-8.83846006013754
O=C(c1ccc(Cl)cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)C[C@@H]1CCCO1,C04172682_decoy,CP3A4,Decoy,0,-10.4053,-9.52,-3.09,-9.21980811475152
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2C)SC1=S,C02325652_decoy,CP3A4,Decoy,0,-11.7286,-9.65,-3.39,-11.068711490949704
CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1,C13713766_decoy,CP3A4,Decoy,0,-11.5884,-8.94,-4.92,-8.992667461156174
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1Cl,C13749874_decoy,CP3A4,Decoy,0,-8.78414,-8.86,-2.86,-7.930037330276485
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2C)SC1=S,C13815073_decoy,CP3A4,Decoy,0,-9.72757,-8.87,-3.23,-9.53464848953024
Cc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1-c1cccc(C(F)(F)F)c1,C03310726_decoy,CP3A4,Decoy,0,-9.44215,-10.28,-4.36,-9.333655479874569
O=S(=O)(c1ccccc1C(F)(F)F)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1,C14995226_decoy,CP3A4,Decoy,0,-9.57403,-10.3,-4.42,-8.763438593000647
CCC(=O)Oc1ccc(I)cc1/C=C/c1ccc2cccc(OC(=O)CC)c2n1,C15016464_decoy,CP3A4,Decoy,0,-9.72739,-7.3,-3.31,-7.51258753799245
COc1cc(C=O)ccc1OCCOCCOc1c(Br)cc(C)cc1Br,C02994790_decoy,CP3A4,Decoy,0,-9.29663,-7.12,-2.65,-6.804014793395292
Cc1ccc([C@H]2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1,C16508861_decoy,CP3A4,Decoy,0,-10.0035,-9.54,-3.11,-8.8946284891124
CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S,C02666023_decoy,CP3A4,Decoy,0,-7.74936,-9.32,-3.49,-7.738743937757071
CCCCSC1=NC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N=C1c1ccccc1,C20582111_decoy,CP3A4,Decoy,0,-10.2478,-9.09,-2.85,-8.401626093166813
CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC,C21265492_decoy,CP3A4,Decoy,0,-11.4196,-7.79,-2.55,-9.052597243360992
O=S(=O)(c1ccc2c(c1)nc(SCc1ccccc1Br)n2CC1CC1)N1CCCC1,C23455360_decoy,CP3A4,Decoy,0,-11.2458,-8.66,-5.15,-8.83938784172494
COc1ccc(-c2nc(CSc3nnc(-c4ccccc4Br)o3)cs2)cc1OC,C23973385_decoy,CP3A4,Decoy,0,-10.3522,-8.82,-1.9,-7.598177704963706
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccccc2C)n1CC,C24829285_decoy,CP3A4,Decoy,0,-9.2467,-7.79,-4.86,-8.3622949081158
CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)c2nc3ccccc3s2)cc1,C26779663_decoy,CP3A4,Decoy,0,-10.2724,-10.71,-2.28,-9.31442842401628
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1,C26967395_decoy,CP3A4,Decoy,0,-10.3888,-9.68,-3.41,-8.366662381965009
CC1(C)[C@H](C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2)[C@@H]1C=C(Cl)Cl,C26967404_decoy,CP3A4,Decoy,0,-11.7089,-9.5,-2.99,-9.33484678409788
CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)c(OC)c2)SC1=S,C26967605_decoy,CP3A4,Decoy,0,-10.2242,-7.72,-3.18,-7.865863941179589
COc1ccccc1[C@@]1(CCN(Cc2ccccc2F)C(=O)Cc2ccco2)CCO[C@H](C(C)C)C1,C27666528_decoy,CP3A4,Decoy,0,-8.71496,-10.27,-4.71,-9.049012103967693
COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1,C31829167_decoy,CP3A4,Decoy,0,-10.3674,-9.92,-4.13,-10.059146660606682
CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C(C)C)C2=O)cc1,C34737574_decoy,CP3A4,Decoy,0,-10.4427,-9.14,-4.18,-9.120735202018434
Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(F)cc2)C(C)(C)C)cc1,C35742123_decoy,CP3A4,Decoy,0,-8.80038,-10.73,-4.12,-9.764076587802409
CCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)cc1,C35829033_decoy,CP3A4,Decoy,0,-10.2054,16.64,-3.36,2.47350897805076
Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)c(C)c1,C36118633_decoy,CP3A4,Decoy,0,-8.85778,-10.2,-2.94,-9.061991677544926
Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2F)C(C)(C)C)cc1,C36120058_decoy,CP3A4,Decoy,0,-8.81164,-10.13,-2.08,-9.63031906854552
Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2ccc(C)cc2)cc1,C36120187_decoy,CP3A4,Decoy,0,-9.90635,-10.78,-2.94,-9.88939655627777
CC(C)(C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccc(F)cc1,C36121538_decoy,CP3A4,Decoy,0,-10.0218,-10.06,-3.71,-9.2631559803165
Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccccc2C)CC2CC2)cc1,C36122112_decoy,CP3A4,Decoy,0,-10.0402,-9.88,-4.46,-9.407209842032792
Cc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1,C36706053_decoy,CP3A4,Decoy,0,-10.1166,-8.95,-2.27,-8.569738994451892
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)c2ccc(F)cc2)cc1Cl,C39482652_decoy,CP3A4,Decoy,0,-10.9118,-8.59,-3.77,-8.827394553181
CC(C)S(=O)(=O)N1C[C@@](C)(Cc2ccccc2)N(CC2(C3CCCCC3)CCN(F)CC2)C1=O,C39486748_decoy,CP3A4,Decoy,0,-10.0853,-10.53,-1.83,-9.408202453023106
CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC,C39792127_decoy,CP3A4,Decoy,0,-9.9492,-10.45,-3.27,-9.227370999121831
CCCOc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1,C39837412_decoy,CP3A4,Decoy,0,-10.4658,-8.36,-4.07,-8.100988639492112
Cc1ccc(-c2cnc(CCC(=O)N(Cc3c(F)cccc3Cl)[C@@H]3CCS(=O)(=O)C3)o2)cc1,C41020921_decoy,CP3A4,Decoy,0,-10.5637,-9.98,-2.79,-9.148465084042112
CCc1ccc(OCCOc2c(Br)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)cc1,C41077619_decoy,CP3A4,Decoy,0,-10.08,-7.6,-2.88,-7.723749046711947
COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1,C41499750_decoy,CP3A4,Decoy,0,-8.54661,-8.16,-2.85,-7.479679746490352